# Fragment database of DSR.py
#
# Some Fragments are from geometry optimizations with Gaussian 03:
#  Gaussian 03, Revision B.04,
#  M. J. Frisch, et. al. Gaussian, Inc., Pittsburgh PA, 2003.
#
# Some with TURBOMOLE V6.0 by K.Eichkorn, O.Treutler, H.Oehm,
#  M.Haeser and R.Ahlrichs (Chemical Physics Letters 242 (1995) 652-660)
#  parallel version: M.v.Arnim  &  R.Ahlrichs quantum chemistry group
#  university  karlsruhe germany
#
# Some are from Ilia A. Guzeis Idealized Molecular Geometry Library:
#  Guzei, Ilia A. 2010. Idealized Molecular Geometry Library.
#  University of Wisconsin-Madison. Madison, WI, USA
#  http://xray.chem.wisc.edu/Projects/IdealizedMolecularGeometry.html
#
# Some are from the Cambridge structural Database:
# Groom, C. R. & Allen, F. H. (2014). Angew. Chem. Int. Ed. 53, 662-671.
# https://www.ccdc.cam.ac.uk/
#
# Some are imported from the Grade Web Server http://grade.globalphasing.org
#
# Other fragments are from in-house measurements.
#
########################################################################################
#   You can insert your own fragments to "dsr_user_db.txt". Just follow this syntax:
########################################################################################
# Database syntax:
# <name>                           <- Start tag.
# RESI class                       <- Required, defines the residue name of db entry.
# RESTRAINTS                       <- Any restraints and comments following the SHELXL syntax.
#                                     You must enter at least one restraint! e.g. RIGU C1 > C7
# FRAG 17 a b c alpha beta gamma   <- FRAG card with afix number and cell parameters.
#      Atom  number  coordinates   <- One isotropic atom per line.
# e.g.  O1     1       x  y  z     <- Either the atom type is recognized by the atom name for
#                                     positive numbers.
# e.g.  O1    -8       x  y  z     <- Or the atom type is defined by the negative atomic
#                                     number.
# </name>                          <- End tag. Same as start tag but with /
#
# - Anything not being an atom after FRAG is ignored.
# - Fragment names CF3, CF6 and CF9 are reserved by DSR. Do not attempt to use them in any
#   database entry.
# - Only lines beginning with valid SHELXL instructions are allowed in the header.
# - Anything behind the 5th column in the atom list is ignored.
# - Long lines can be wrapped with an equal sign (=) and a space character in the next line
#   like in SHELXL, but they can also be of any length. All lines will be wrapped to fit
#   in the SHELXL file automatically.
########################################################################################



<piperidine>
rem Name: Piperidine, C5H11N
rem Src: CCDC DISDIU
RESI PIP
RIGU N1 > C5
SIMU N1 > C5
SADI 0.02 N1 C1 N1 C5
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5
SADI 0.04 N1 C2 N1 C4
SADI 0.04 C1 C3 C5 C3
SADI 0.05 C1 C5 C2 C4
FRAG 17 1 1 1 90 90 90
N1    7      6.93743    6.51642    7.50132
C1    6      7.54434    5.35509    6.77068
C2    6      6.59627    4.16627    6.65993
C3    6      6.10667    3.71988    8.03430
C4    6      5.48956    4.90790    8.76097
C5    6      6.48400    6.06569    8.85186
</piperidine>


<depe>
rem Name: bis(diethylphosphino)ethane
rem Src: ShelXle DSR GUI
RESI DEPE
REM HFIX 23 C1 > C10
SADI C1 C2
SADI C3 C4 C5 C6 C7 C8 C9 C10
SADI P1 C1 P2 C2
SADI P1 C3 P1 C5 P2 C7 P2 C9
SADI 0.04 C9 C7 C9 C2 C7 C2 C1 C5 C5 C3 C3 C1
FRAG 17 1 1 1 90 90 90
P1    15     2.02574    1.51780    6.48391
P2    15     1.71745    4.63534    6.82426
C1    6      1.61680    2.55008    5.00715
C2    6      0.80439    3.77076    5.46878
C3    6      2.90562    0.07668    5.74717
C4    6      4.24929    0.43308    5.12909
C5    6      0.39228    0.78516    6.90660
C6    6     -0.36888    0.07520    5.80617
C7    6      0.41682    5.63494    7.65057
C8    6     -0.54133    6.42948    6.76494
C9    6      2.67556    5.84570    5.82294
C10   6      3.44538    6.85391    6.62623
</depe>

<tertButyl>
rem Name: tBu, tert-Butyl, 2,2-dimethylpropyl, C4H9
rem Src: Turbomole, BP86/def2-SVP , C5H12
REM HFIX 137 C2 C3 C4
RESI TBU
SADI C1 C2 C1 C3 C1 C4
SADI 0.04 C2 C3 C3 C4 C4 C2
RIGU C1 > C4
FRAG 17   1 1 1 90 90 90
C1    1  -0.273304    0.401211    0.182780
C2    1  -0.727925    1.394075   -0.909673
C3    1   0.632424    1.131965    1.198486
C4    1  -1.512220   -0.164009    0.911747
</tertButyl>

<PME3>
rem Name: PMe3, trimethylphosphane, C3H9P
rem Src: Turbomole, BP86 def2-SVP , HPMe3[+]
RESI PME3
REM HFIX 137 C2 C3 C4
SADI P1 C2 P1 C3 P1 C4
SADI 0.04 C2 C3 C3 C4 C4 C2
RIGU P1 > C4
FRAG 17   1 1 1 90 90 90
P1    6   -0.100985   -0.236183    0.127775
C2    1    1.014955   -1.245643    1.145619
C3    1    0.819186    0.945703   -0.899731
C4    1   -1.207266   -1.271292   -0.874547
</PME3>

<norborn>
rem Name: Norbornene, norbornylene, C7H10
rem Src: Turbomole, BP86 def2-SVP
RESI NORB
REM HFIX 23 C5 C6 C7
REM HFIX 13 C1 C4
REM HFIX 43 C2 C3
SADI 0.02 C2 C3
SADI 0.02 C1 C2 C3 C4
SADI 0.02 C1 C6 C1 C7 C4 C7 C4 C5 C5 C6
SADI 0.04 C1 C4
SADI 0.04 C1 C3 C2 C4 C2 C7 C3 C7
SADI 0.04 C5 C7 C6 C7
SADI 0.04 C1 C5 C2 C6 C3 C5 C4 C6
RIGU C1 > C7
SIMU C1 > C7
FRAG 17 1 1 1 90 90 90
C1    6     -3.66016    1.84719   -1.61069
C2    6     -2.54584    1.65868   -0.58752
C3    6     -1.53997    2.49724   -0.92815
C4    6     -1.97931    3.24828   -2.17993
C5    6     -3.11424    4.23390   -1.71709
C6    6     -4.27512    3.26590   -1.32276
C7    6     -2.82562    2.15480   -2.87983
</norborn>


<tfpy>
rem Name: Tetrafluoropyridyl
rem Src: Marcel Schorpp
RESI PYRF
REM HFIX C1
SADI C1 C2 C1 C5
SADI C2 C3 C5 C4
SADI C3 N1 C4 N1
SADI C2 F1 C3 F2 C3 F2 C4 F3 C4 F3 C5 F4 C5 F4 C2 F1
SADI 0.04 C3 F1 C2 F2 C2 F2 C4 F4 C4 F4 C5 F3 C5 F3 C3 F1
FLAT C1 C2 C3 C4 C5 N1 F1 F2 F3 F4
FRAG 17 1 1 1 90 90 90
N1    7     14.50117    4.28317    6.08486
C1    6     13.28635    3.45921    8.46565
C2    6     12.90976    4.64238    7.83935
C3    6     13.60031    4.98803    6.66990
C4    6     14.86986    3.14063    6.74343
C5    6     14.25749    2.71414    7.83387
F1    9     12.02479    5.44454    8.36554
F2    9     13.20399    6.10670    6.06683
F3    9     15.82597    2.44544    6.14957
F4    9     14.61957    1.51933    8.37032
</tfpy>



<furan>
rem Name: Furan, Furfuran, Oxole, C4H4O
rem Src: CCDC FURANE10
REM HFIX 43 C1 > C4
RESI FURA
RIGU O1 > C4
SIMU O1 > C4
SADI O1 C1 O1 C4
SADI C1 C2 C3 C4
SADI C2 C3
SADI 0.04 O1 C3 O1 C2
SADI 0.04 C1 C3 C2 C4
SADI 0.04 C1 C4
FLAT O1 > C4
FRAG 17 1 1 1 90 90 90
O1    8     -0.45290   -0.45290    0.00000
C1    6     -0.40060    0.65720    0.79860
C2    6      0.68000    1.36730    0.52090
C3    6      1.36730    0.68000   -0.52090
C4    6      0.65720   -0.40060   -0.79860
</furan>

<teflat>
rem Name: Pentafluoroorthotellurate, Perfluorotelluroxide Anion, OTeF5-
rem Src: Simon Steinhauer, FU Berlin
RESI TEFL
RIGU O1 > F5
SIMU O1 > F5
SADI TE1 F1 TE1 F2 TE1 F3 TE1 F4 TE1 F5
SADI O1 TE1
SADI 0.04 F2 F4 F4 F3 F3 F5 F5 F2
SADI 0.05 F1 F2 F1 F3 F1 F4 F1 F5
SADI 0.05 O1 F2 O1 F3 O1 F4 O1 F5
FRAG 17 1 1 1 90 90 90
O1    8      1.30695   12.97259    6.06273
Te1   52     2.45710   14.34406    6.30216
F1    9      3.63303   15.71819    6.59118
F2    9      2.41687   14.12341    8.12009
F3    9      2.60825   14.70887    4.51675
F4    9      1.11291   15.58101    6.43747
F5    9      3.91920   13.25560    6.22154
</teflat>


<trifluorbenz>
rem Name: 1,2,3-Trifluorobenzene, C6H3F3
rem Src: CCDC 754266
REM HFIX 43 C3 C4 C5
RESI TFBE
RIGU F1 > C6
SIMU F1 > C6
RIGU F1 > C6
SIMU F1 > C6
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.02 C6 F1 C1 F2 C2 F3
SADI 0.04 C1 C3 C3 C5 C5 C1 C2 C4 C4 C6 C6 C2
SADI 0.04 C5 F1 C1 F1 C6 F2 C2 F2 C1 F3 C3 F3
FRAG 17 1 1 1 90 90 90
F1    9      8.96448    4.84810    2.22473
F2    9      6.74155    3.54167    1.62436
F3    9      4.51861    4.84810    1.02400
C1    6      6.74155    4.88287    1.62436
C2    6      5.61207    5.56668    1.32288
C3    6      5.58369    6.92271    1.31444
C4    6      6.74155    7.60072    1.62436
C5    6      7.89940    6.92271    1.93429
C6    6      7.87103    5.56668    1.92585
</trifluorbenz>


<dma>
rem Name: Dimethyl ammonium, C2H8N+
rem Src: rem Src: CCDC QEHPOL
REM HFIX 137 C1 C2
REM HFIX 23 N1
RESI DMA
SADI N1 C1 N1 C2
SADI 0.04 C1 C2
SIMU N1 > C2
RIGU N1 > C2
FRAG 17 1 1 1 90 90 90
N1    7      9.87801    6.58129    0.91953
C1    6     11.07355    6.06146    0.22242
C2    6      9.61381    5.92324    2.21098
</dma>

<tbuisocyan>
rem Name: tert-Butyl isocyanide, t-BuNC, C5H9N
rem Src: Daniel Kratzert, Freiburg
RESI TBNC
REM HFIX 137 C3 C4 C5
SIMU C1 > C5
RIGU C1 > C5
SADI C1 N1
SADI N1 C2
SADI C2 C3 C2 C4 C2 C5
SADI 0.04 C3 C4 C4 C5 C5 C3
SADI 0.05 N1 C3 N1 C4 N1 C5
FRAG 17 1 1 1 90 90 90
C1    6      8.17276   11.90151   16.26337
N1    7      8.40408   12.60251   17.12966
C2    6      8.68213   13.54392   18.23346
C3    6      7.35141   14.16823   18.61785
C4    6      9.25330   12.70401   19.37174
C5    6      9.67538   14.54799   17.72350
</tbuisocyan>

<DTBPY>
REM Name: 4,4'-Di-tert-butyl-2,2'-bipyridine, DTBPY, C18H24N2
REM Src: Daniel Kratzert, Freiburg
RESI TBPY
REM HFIX 43 C1 C2 C4 C7 C9 C10
REM HFIX 137 C12 C13 C14 C16 C17 C18
SADI 0.02 N1 C1 N1 C5 N2 C6 N2 C10
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C6 C7 C7 C8 C8 C9 C9 C10
SADI 0.02 C11 C12 C11 C13 C11 C14 C15 C16 C15 C17 C15 C18
SADI 0.02 C5 C6
SADI 0.04 N1 C4 N1 C2 N2 C7 N2 C9
SADI 0.04 C1 C3 C8 C10
SADI 0.04 C2 C4 C7 C9
SADI 0.04 C3 C5 C6 C8
SADI 0.04 C1 C5 C6 C10
SADI 0.04 N1 C6 N2 C5
SADI 0.04 C4 C6 C5 C7
SADI 0.02 C8 C15 C3 C11
SADI 0.04 C3 C12 C3 C13 C3 C14 C8 C16 C8 C17 C8 C18
FLAT N1 > C10
SIMU N1 > C10
RIGU N1 > C10
FRAG 17 1 1 1 90 90 90
N1    7     24.32004   24.96216   20.67961
C1    6     25.54284   24.38377   20.77784
C2    6     25.96724   23.44670   19.87666
C3    6     25.16839   23.07481   18.81378
C4    6     23.92540   23.69518   18.69921
C5    6     23.51638   24.61841   19.64788
C6    6     22.20898   25.31744   19.62389
C7    6     21.22643   25.10400   18.66267
C8    6     19.99646   25.75200   18.76981
C9    6     19.81143   26.62653   19.82999
C10   6     20.84213   26.84554   20.73017
N2    7     22.00344   26.18397   20.64606
C11   6     25.59319   22.03968   17.76975
C12   6     26.92062   21.32472   18.18426
C13   6     24.50548   20.96386   17.61436
C14   6     25.81282   22.79891   16.44497
C15   6     18.89417   25.56716   17.70003
C16   6     18.81329   24.09015   17.29055
C17   6     19.24973   26.42635   16.47860
C18   6     17.54065   26.01836   18.22818
</DTBPY>


<tempo>
rem Name: (2,2,6,6-Tetramethylpiperidin-1-yl)oxyl, TEMPO, C9H18NO
rem Src: CCDC ELARAL
RESI TEMP
REM HFIX 137 C5 C6 C7 C8
REM HFIX 23 C2 C3 C4
RIGU N1 > C9
SIMU N1 > C9
SADI N1 O1
SADI 0.04 C1 O1 C5 O1
SADI C1 N1 N1 C5
SADI C1 C6 C1 C7 C5 C8 C5 C9
SADI C1 C2 C2 C3 C3 C4 C4 C5
SADI 0.04 N1 C4 N1 C2
SADI 0.04 C1 C3 C3 C5
SADI 0.04 N1 C7 N1 C6 N1 C8 N1 C9
SADI 0.04 C6 C7 C8 C9
FRAG 17 1 1 1 90 90 90
N1    7      6.79050    5.94450    2.24000
O1    8      6.16550    5.90100    1.12250
C1    6      8.13100    6.59250    2.22550
C2    6      8.57200    6.85850    3.65700
C3    6      8.38700    5.68150    4.57850
C4    6      6.92550    5.32000    4.62800
C5    6      6.34400    4.94750    3.26250
C6    6      9.11600    5.67650    1.48800
C7    6      7.99900    7.90900    1.47150
C8    6      4.82200    5.00050    3.32150
C9    6      6.77800    3.54550    2.82450
</tempo>


<thiophen>
rem Name: Thiophen, Thiofuran, C4H4S
rem Src: Turbomole V7.1, def2-TZVP/pbe0
RESI THIO
REM HFIX 43 C1 C2 C3 C4
SIMU S1 > C4
RIGU S1 > C4
SADI 0.02 S1 C1 S1 C4
SADI 0.03 C1 C2 C2 C3 C3 C4
SADI 0.04 C1 C3 C2 C4
SADI 0.04 S1 C2 S1 C3
FLAT S1 C1 C2 C3 C4
FRAG 17 1 1 1 90 90 90
S1    16     0.53456   -0.37592    0.00001
C1    6      1.18298   -1.95313   -0.00077
C2    6      2.54669   -1.93110   -0.00103
C3    6      3.06659   -0.61273   -0.00068
C4    6      2.08496    0.33421   -0.00005
</thiophen>

<tetfluorbenz>
rem Name: 1,2,3,4-Tetrafluorobenzene, C6H2F4
rem Src: CCDC ZELDOJ, http://dx.doi.org/10.1002/anie.199515171
RESI TFB
REM HFIX 43 C5 C6
SIMU F1 > C6
RIGU F1 > C6
FLAT F1 > C6
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.02 C1 F1 C2 F2 C3 F3 C4 F4
SADI 0.04 C1 C3 C3 C5 C5 C1 C2 C6 C6 C4 C2 C4
SADI 0.05 C2 F1 C6 F1 C1 F2 C3 F2 C2 F3 C4 F3 C3 F4 C5 F4
FRAG 17 1 1 1 90 90 90
F1    9     -0.05082    3.99263    9.22109
F2    9      2.12407    3.76804    7.63932
F3    9      2.00186    2.33130    5.34763
F4    9     -0.31846    1.20384    4.57893
C1    6     -0.14903    3.28787    8.07414
C2    6      0.97513    3.17369    7.28547
C3    6      0.91082    2.45683    6.11633
C4    6     -0.28216    1.87911    5.74585
C5    6     -1.40500    1.99934    6.52120
C6    6     -1.33620    2.71166    7.70809
</tetfluorbenz>


<so2>
rem Name: Sulfur dioxide, SO2
rem Src: CCDC VOLZIH
RESI SO2
RIGU S1 > O2
SIMU S1 > O2
SADI 0.01 S1 O1 S1 O2
FRAG 17 1 1 1 90 90 90
S1    16     3.12800    3.60460    3.93639
O1    8      3.27267    3.46118    5.35073
O2    8      1.97377    4.32718    3.50301
</so2>


<plusminus>
rem Name: Methyl tert-butyl ether, plus minus ether, C5H12O
rem Src: CCDC ESEYIL
RESI PLMI
REM HFIX 137 C2 C3 C4 C5
SIMU O1 > C5
RIGU O1 > C5
SADI 0.02 C1 C5
SADI 0.03 C1 C2 C1 C3 C1 C4
SADI 0.04 O1 C2 O1 C3 O1 C4
SADI 0.04 C2 C3 C3 C4 C4 C4
FRAG 17 1 1 1 90 90 90
O1    8      4.01221    5.88576    6.38316
C1    6      4.42964    6.57575    7.57025
C2    6      3.83689    7.95194    7.44363
C3    6      5.92586    6.59903    7.77827
C4    6      3.73072    5.69415    8.57419
C5    6      4.49275    6.31057    5.12371
</plusminus>


<ether3>
rem Name: Diethyl ether (another conformer), C4H10O
rem Src: CCDC URUNAY
RESI DIET
REM HFIX 137 C2 C4 
REM HFIX 23 C1 C3
SADI 0.02 O1 C1 O1 C3
SADI 0.02 C1 C2 C3 C4
SADI 0.04 O1 C2 O1 C4
SIMU O1 > C4
RIGU O1 > C4
FRAG 17 1 1 1 90 90 90
O1    8     -0.47991    6.09522    8.92668
C1    6     -1.64987    6.82741    9.37082
C2    6     -2.91757    6.38949    8.68882
C3    6     -0.40513    4.76941    9.44311
C4    6      0.97807    4.22479    9.20453
</ether3>

<ether2>
rem Name: Diethyl ether (zigzag conformer), C4H10O
rem Src: CCDC 1472895
RESI DIET
REM HFIX 137 C2 C4
REM HFIX 23 C1 C3
SADI 0.02 O1 C1 O1 C3
SADI 0.02 C1 C2 C3 C4
SADI 0.04 O1 C2 O1 C4
SIMU O1 > C4
RIGU O1 > C4
FRAG 17 1 1 1 90 90 90
C1    6      7.40855    5.44415    4.94001
C2    6      6.03294    5.91279    5.32362
O1    8      7.39946    4.67211    3.72730
C3    6      7.39037    5.44415    2.51458
C4    6      8.76598    5.91279    2.13097
</ether2>


<ether>
rem Src: CCDC ENEXEB
REM Name: Diethyl ether, C4H10O
REM HFIX 137 C2 C4
REM HFIX 23 C1 C3
RESI DIET
SADI 0.02 O1 C1 O1 C3
SADI 0.02 C1 C2 C3 C4
SADI 0.04 O1 C2 O1 C4
SIMU O1 > C4
RIGU O1 > C4
FRAG 17 13.6255 14.9316 21.0256 87.865 85.61 65.513
O1      5  0.911040  0.519650  0.922080  1.000000 0.05000
C1      1  1.011230  0.524800  0.906050  1.000000 0.05000
C2      1  0.996600  0.628800  0.906370  1.000000 0.05000
C3      1  0.917400  0.423120  0.914850  1.000000 0.05000
C4      1  0.816200  0.419000  0.945320  1.000000 0.05000
</ether>


<hexabenz>
rem Name: Hexamethylbenzene, Mellitene, C12H18
rem Src: CCDC EXEDOC
RESI HMBE
REM HFIX 137 C7 > C12
RIGU C1 > C12
SIMU C1 > C12
SADI 0.02 C1 C7 C2 C8 C3 C9 C4 C10 C5 C11 C6 C12
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C3 C1 C5 C3 C5 C4 C2 C4 C6 C2 C6
SADI 0.04 C7 C2 C7 C6 C8 C3 C8 C1 C9 C2 C9 C4 C10 C3 C10 C5 C11 C4 C11 C6 C12 C5 C12 C1
FRAG 17 1 1 1 90 90 90
C1    6     -1.44289    2.34376   10.18321
C2    6     -1.51515    1.61093   11.41879
C3    6     -0.72017    0.44250   11.56420
C4    6      0.07924   -0.05233   10.47122
C5    6      0.11582    0.66920    9.25748
C6    6     -0.62769    1.89016    9.11959
C7    6     -2.25396    3.60784   10.08184
C8    6     -2.42359    2.13653   12.50216
C9    6     -0.68344   -0.32235   12.87616
C10   6      0.83291   -1.36330   10.60019
C11   6      0.96689    0.21120    8.10438
C12   6     -0.46654    2.65125    7.82860
</hexabenz>

<SBF6>
rem Name: Hexafluoroantimony, [SbF6]-, SbF6
rem Src: Stefan Meyer, Freiburg
RESI SBF6
SADI 0.02 SB1 F1 SB1 F2 SB1 F3 SB1 F4 SB1 F5 SB1 F6
SADI 0.04 F1 F2 F1 F3 F1 F4 F1 F5 F2 F3 F2 F5 F2 F6 F3 F4 F3 F6 F4 F5 F4 F6 F5 F6
RIGU SB1 > F6
SIMU SB1 > F6
FRAG 17 1 1 1 90 90 90
SB1 51 3.16696  0.00000  8.25938
F1  9  4.47589  1.31458  7.97485
F2  9  3.33721 -0.55433  6.46867
F3  9  1.84678  1.22562  7.74615
F4  9  2.99671  0.55433  10.05010
F5  9  4.48714 -1.22562  8.77262
F6  9  1.85803 -1.31458  8.54392
</SBF6>


<26dcb>
rem Name: 2,6-Dichlorobenzene, C6H3Cl2
rem Src: CCDC IRUDUW
RESI DCB
REM HFIX 43 C1 C3 C4 C5
RIGU CL1 > C6
SIMU CL1 > C6
FLAT CL1 > C6
SADI 0.02 C2 Cl2 C6 Cl1
SADI 0.04 C1 Cl1 C5 Cl1 C1 Cl2 C3 Cl2
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C3 C3 C5 C5 C1 C2 C4 C4 C6 C6 C2
FRAG 17 1 1 1 90 90 90
Cl1   17     3.75835    4.89899    8.61530
Cl2   17     2.79635    8.97662    5.19815
C1    6      3.37299    6.97909    6.93077
C2    6      3.76181    8.22300    6.41408
C3    6      4.89314    8.88350    6.86932
C4    6      5.64670    8.31598    7.88906
C5    6      5.28914    7.09168    8.43388
C6    6      4.16246    6.44065    7.95446
</26dcb>

<dce>
rem Name: 1,2-Dichloroethane, (flat), DCE, C2H4Cl2
rem Src: CCDC IVAHEU
RESI DCE
REM HFIX 23 C1 C2
RIGU CL1 > CL2
SIMU CL1 > CL2
SADI 0.02 CL1 C1 CL2 C2
SADI 0.04 Cl1 C2 Cl2 C1
SADI 0.02 C1 C2
FRAG 17 1 1 1 90 90 90
Cl1   17     5.56277    0.17443    6.77637
C1    6      4.43508    0.61098    8.04319
C2    6      4.17196   -0.61098    8.92915
Cl2   17     3.04427   -0.17443   10.19596
</dce>

<dce2>
rem Name: 1,2-Dichloroethane, (angled), DCE, C2H4Cl2
rem Src: CCDC BUHXUZ
RESI DCE
REM HFIX 23 C1 C2
RIGU CL1 > CL2
SIMU CL1 > CL2
SADI 0.02 CL1 C1 CL2 C2
SADI 0.04 Cl1 C2 Cl2 C1
SADI 0.02 C1 C2
FRAG 17 1 1 1 90 90 90
Cl1   17     0.93368    4.51606   26.34032
C1    6      1.37188    3.98348   24.69602
C2    6      0.36001    4.39393   23.68050
Cl2   17    -1.19315    3.56767   23.90879
</dce2>


<tmeda1>
rem Name: Tetramethylethylenediamine coordinated, TMEDA, C6H16N2
rem Src: CCDC EVUGAF
RESI TME1
REM HFIX 137 C1 C2 C5 C6
REM HFIX 23 C3 C4
RIGU C1 > C6
SIMU C1 > C6
SADI 0.02 C1 N1 C2 N1 C5 N2 C6 N2 N1 C3 N2 C4
SADI 0.02 C3 C4
FRAG 17 1 1 1 90 90 90
C1    6     -0.38577   -1.44740    2.73940
C2    6      1.62017   -1.37649    4.04577
N1    7      0.14817   -1.38349    4.10960
C3    6     -0.29651   -2.54636    4.89258
C4    6     -1.77513   -2.54636    5.20771
N2    7     -2.21980   -1.38349    5.99068
C5    6     -3.69180   -1.37649    6.05451
C6    6     -1.68587   -1.44740    7.36089
</tmeda1>

<tmeda2>
rem Name: Tetramethylethylenediamine free, TMEDA, C6H16N2
rem Src: CSD MOGUL 1.7.2 conformer search
RESI TME2
REM HFIX 137 C1 C2 C5 C6
REM HFIX 23 C3 C4
RIGU C1 > C6
SIMU C1 > C6
SADI 0.02 C1 N1 C2 N1 C5 N2 C6 N2 N1 C3 N2 C4
SADI 0.02 C3 C4
FRAG 17 1 1 1 90 90 90
C1    6      9.98664    2.97159    5.58953
C2    6      8.13163    2.76495    4.05940
N1    7      8.57478    3.30037    5.39783
C3    6      7.73112    2.78562    6.49624
C4    6      6.27148    3.30674    6.40339
N2    7      5.39994    2.73530    5.39166
C5    6      4.12145    3.43624    5.33265
C6    6      5.16898    1.31172    5.56459
</tmeda2>


<isoprop>
rem Name: Isopropanole, Propan-2-ol, C3H8O
rem Src: CCDC 12671777
rem Temp: 173 K
REM HFIX 137 C2 C3
SADI C1 C2  C1 C3
SADI 0.02 C1 O1
DANG 2.3732 O1 C3
DANG 2.4353 O1 C2
DANG 2.5114 C2 C3
RESI ISOP
FRAG 17 6.1744  14.915  19.453  87.55  84.37  88.94
O1   1  0.7435  0.2855  0.4937
C1   1  0.8016  0.1938  0.5063
C2   1  0.6173  0.1314  0.5064
C3   1  0.9955  0.1713  0.4565
</isoprop>


<fluorbenz>
rem Name: Fluorobenzene, C6H5F
rem Src: CCDC FACFAQ
REM HFIX 43 C2 > C6
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C3 C1 C5 C3 C5 C2 C6 C2 C4 C4 C6
SADI 0.04 C2 F1 C6 F1
SADI 0.02 C1 F1
FLAT F1 > C6
SIMU F1 > C6
RIGU F1 > C6
RESI FBE
FRAG 17 5.799 5.799 14.53 90 90 90
F1    3   0.824080   0.824080   0.000000   0.50000   0.05000
C1    1   0.990400   0.990400   0.000000   0.50000   0.05000
C2    1   1.180900   0.959100   0.055170   1.00000   0.05000
C3    1   1.349000   1.129700   0.054930   1.00000   0.05000
C4    1   1.323900   1.323900   0.000000   0.50000   0.05000
C5    1   1.129700   1.349000  -0.054930   1.00000   0.05000
C6    1   0.959100   1.180900  -0.055170   1.00000   0.05000
</fluorbenz>

<cod>
rem Name: 1,5-cyclooctadiene, COD, C8H12
rem Src: Miriam Schwab, Freiburg
RESI COD
REM HFIX 23 C1 > C8
SIMU C1 > C8
RIGU C1 > C8
SADI 0.02 C2 C1 C6 C5
SADI 0.02 C8 C1 C3 C2 C7 C6 C5 C4 C8 C7 C3 C4
SADI 0.05 C1 C3 C1 C7 C2 C4 C2 C8 C3 C5 C4 C6 C5 C7 C6 C8
FRAG 17 1 1 1 90 90 90
C1 6 3.65575 14.54827 13.45130
C2 6 2.30722 14.30194 13.51353
C3 6 1.61804 13.32113 14.45120
C4 6 1.41273 11.93324 13.82242
C5 6 2.56428 11.46903 12.98337
C6 6 3.88832 11.68732 13.21117
C7 6 4.48403 12.35221 14.42806
C8 6 4.72651 13.85137 14.23558
</cod>

<pmdta>
REM Src: CCDC DUQJIJ
REM Name: N,N,N',N'',N''-pentamethyldiethylenetriamine, PMDTA, PMDETA, C9H23N3
REM HFIX 137 C1 C2 C5 C8 C9
REM HFIX 23 C3 C4 C6 C7
SADI N1 C1 N1 C2 N1 C3 N2 C4 N2 C5 N2 C6 N3 C7 N3 C8 N3 C9
SADI C3 C4 C6 C7
SADI 0.04 C1 C2 C8 C9 C1 C3 C2 C3 C7 C8 C7 C9 C4 C6 C6 C5 C5 C4
SADI 0.04 N3 C6 N2 C7 N2 C3 N1 C4
RESI PMDT
RIGU N1 > C9
SIMU N1 > C9
FRAG 17 8.4887 14.884 14.588 90 96.039 90
N1     4  0.109310  0.104270  0.323520  1.000000 0.05000
N2     4  0.450180  0.116700  0.357190  1.000000 0.05000
N3     4  0.390740  0.176990  0.163690  1.000000 0.05000
C1     1  0.046430  0.146990  0.402670  1.000000 0.05000
C2     1 -0.023120  0.076760  0.256360  1.000000 0.05000
C3     1  0.205660  0.024980  0.352960  1.000000 0.05000
C4     1  0.362280  0.050320  0.407100  1.000000 0.05000
C5     1  0.571540  0.161490  0.420480  1.000000 0.05000
C6     1  0.524170  0.073370  0.281050  1.000000 0.05000
C7     1  0.544220  0.139300  0.203740  1.000000 0.05000
C8     1  0.298090  0.108100  0.109210  1.000000 0.05000
C9     1  0.422150  0.251280  0.101700  1.000000 0.05000
</pmdta>


<dmap>
rem Name: N,N-Dimethylpyridin-4-amin, 4-N,N-Dimethylaminopyridin, DMAP, C7H10N2
rem Src: CCDC BUNDIZ
RESI DMAP
REM HFIX 137 C6 C7
REM HFIX 43 C1 C2 C4 C5
SADI C1 C2 C4 C5
SADI C2 C3 C3 C4
SADI N2 C6 N2 C7
SADI 0.02 C3 N2
SADI N1 C1 N1 C5
FLAT N1 > C7
SIMU N1 > C7
RIGU N1 > C7
FRAG 17 1 1 1 90 90 90
N1    7     -3.61555   19.50266    7.97428
N2    7     -1.75196   23.25760    8.08188
C1    6     -2.29126   19.63251    8.10681
C2    6     -1.61291   20.82363    8.14487
C3    6     -2.34102   22.03803    8.03425
C4    6     -3.72977   21.89817    7.87718
C5    6     -4.30100   20.64532    7.85093
C6    6     -0.30687   23.40677    8.15668
C7    6     -2.53658   24.47838    8.01890
</dmap>

<pyrazine>
REM Src: CCDC GUDSUV
REM Name: Pyrazine, 1,4-Diazabenzene, 1,4-Diazine, C4H4N2
RESI PYRC
REM HFIX 43 C1 C2 C3 C4 
SADI C1 C2 C3 C4
SADI C1 N1 C4 N1 C2 N2 C3 N2
SADI 0.04 N1 C2 N1 C3 N2 C1 N2 C4
FLAT N1 > C4
SIMU N1 > C4
RIGU N1 > C4
FRAG 17 10.7669 10.7894 6.8101 90 117.396 90
N1      3  0.330400  0.434200  0.475100  1.000000 0.05000
N2      3  0.398600  0.683100  0.487000  1.000000 0.05000
C1      1  0.457900  0.470600  0.510300  1.000000 0.05000
C2      1  0.492500  0.595100  0.515900  1.000000 0.05000
C3      1  0.270800  0.648100  0.453700  1.000000 0.05000
C4      1  0.236200  0.523300  0.446300  1.000000 0.05000
</pyrazine>

<ptbu>
rem Name: tris-(tert-butyle)-phosphane, C12H27P
rem Src: Miriam Schwab, Freiburg
RESI PTBU
REM HFIX 137 C2 C3 C4 C6 C7 C8 C10 C11 C12
SADI 0.02 P1 C1 P1 C5 P1 C9
SADI 0.02 C1 C2 C1 C3 C1 C4 C5 C6 C5 C7 C5 C8 C9 C10 C9 C11 C9 C12
SADI 0.04 P1 C2 P1 C3 P1 C4 P1 C6 P1 C7 P1 C8 P1 C10 P1 C11 P1 C12
SADI 0.04 C2 C3 C3 C4 C4 C2 C6 C7 C7 C8 C8 C6 C10 C11 C11 C12 C12 C10
SADI 0.04 C1 C5 C5 C9 C9 C1
SIMU P1 > C12
RIGU P1 > C12
FRAG 17 1 1 1 90 90 90
P1 15 1.77300 12.41700 11.03600
C1 6 3.23800 11.28000 11.05400
C2 6 2.81700 9.94100 11.68500
C3 6 4.45800 11.75800 11.87600
C4 6 3.68900 11.00800 9.60700
C5 6 1.95900 13.85200 9.77500
C6 6 3.37100 14.48900 9.84900
C7 6 1.70000 13.27000 8.36000
C8 6 0.89200 14.91000 10.10600
C9 6 1.45600 13.15800 12.77500
C10 6 2.42600 14.31400 13.07200
C11 6 0.02400 13.65800 12.84100
C12 6 1.62800 12.03400 13.82200
</ptbu>

<imi>
REM Name: N-methylimidazole, 1-methylimidazole, C4H6N2
REM Source: Daniel Kratzert, Freiburg
REM HFIX 43 C1
REM HFIX 43 C2
REM HFIX 43 C3
REM HFIX 137 C4
DFIX 1.3477 C2   C3
DFIX 1.3815 C2   N1
DFIX 1.3739 C3   N2
DFIX 1.3152 N1   C1
DFIX 1.4820 N1   C4
DFIX 1.3333 C1   N2
DANG 2.1858 N1   C3
DANG 2.1314 N1   N2
DANG 2.1823 N2   C2
DANG 2.2097 C1   C2
DANG 2.4952 C1   C4
DANG 2.2141 C1   C3
DANG 2.5263 C2   C4
FLAT N1 N2 C1 C2 C3 C4
RESI IMI
FRAG 17 1 1 1 90 90 90
N1    7     2.72600   12.24300   16.86100
N2    7     4.78700   12.50300   16.38400
C1    6     3.91900   11.71100   17.01400
C2    6     2.81400   13.39000   16.09600
C3    6     4.12100   13.56200   15.81600
C4    6     1.45100   11.69500   17.38100
</imi>

<dmac>
REM Name: N,N-dimethylacetylamide, C4H9NO, DMA
REM Src: Produced by Grade Web Server http://grade.globalphasing.org
DFIX  1.220 0.005 C2 O1
DFIX  1.497 0.005 C2 C3
DFIX  1.322 0.005 C2 N4
DFIX  1.459 0.005 C5 N4
DFIX  1.459 0.005 C6 N4
REM HFIX 137 C2 C3
REM HFIX 43 C1
FLAT O1 > C6
RESI DMAC
FRAG 17 1 1 1 90 90 90
O1    1    8.0500  -1.2400  -1.0600
C2    1    7.9400  -2.4600  -1.0900
C3    1    6.6000  -3.1200  -1.0400
N4    1    9.0300  -3.2300  -1.1800
C5    1    8.9500  -4.6900  -1.2000
C6    1   10.3800  -2.6700  -1.2500
</dmac>

<phen>
rem Name: Phenanthroline, 1,10-phenanthroline, C12H8N2
rem Src: CCDC ASUGAW01
REM HFIX 43 C1 C2 C4 C5 C6 C8 C9 C10
RIGU N1 > C12
SIMU N1 > C12
SADI N1 C1 N1 C12 N2 C11 N2 C10
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C11 C12
SADI 0.04 C1 C12 C10 C11
FLAT N1 > C12
SADI 0.04 C3 C12 C2 C4 C1 C3 C12 C5 C11 C4 C6 C11 C5 C7 C4 C6 C7 C12 C8 C10 C7 C9 C8 C11
SADI 0.05 N1 C2 N1 C4 N2 C7 N2 C9
RESI PHEN
FRAG 17  8.515 12.058 17.046 90 101.675 90
N1      3  0.986600  0.156100  0.765000  1.000000 0.05000
N2      3  0.873300  0.156200  0.899200  1.000000 0.05000
C1      1  1.051800  0.158400  0.701100  1.000000 0.05000
C2      1  1.089600  0.060700  0.662400  1.000000 0.05000
C3      1  1.057000 -0.040400  0.692100  1.000000 0.05000
C4      1  0.989500 -0.046500  0.761100  1.000000 0.05000
C5      1  0.950900 -0.147200  0.797000  1.000000 0.05000
C6      1  0.885700 -0.147300  0.863400  1.000000 0.05000
C7      1  0.853700 -0.045600  0.900000  1.000000 0.05000
C8      1  0.791000 -0.037500  0.970200  1.000000 0.05000
C9      1  0.767900  0.064300  1.002100  1.000000 0.05000
C10     1  0.811800  0.160300  0.964200  1.000000 0.05000
C11     1  0.892400  0.055500  0.867400  1.000000 0.05000
C12     1  0.957800  0.055300  0.795800  1.000000 0.05000
</phen>

<crypt>
REM Src: CCDC ZOMFAK
REM Name: [2.2.2]-cryptand, C18H36N2O6, crypt
RESI CRY
REM HFIX 23 C1 > C18
SADI O1 C2 O1 C3 O2 C4 O2 C5 O3 C8 O3 C9 O4 C10 O4 C11 O5 C14 O5 C15 O6 C16 O6 C17
SADI N1 C1 N1 C7 N1 C13 N2 C6 N2 C12 N2 C18
SADI C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18
SADI 0.04 C2 C3 C4 C5 C8 C9 C10 C11 C14 C15 C16 C17
SADI 0.04 O1 C1 O1 C4 O2 C3 O2 C6 O3 C7 O3 C10 O4 C9 O4 C12 O5 C13 O5 C16 O6 C15 O6 C18
SADI 0.04 N1 C2 N1 C14 N1 C8 N2 C5 N2 C11 N2 C17
SIMU O1 > C18
RIGU O1 > C18
FRAG 17  10.7585 17.4741 15.2091 90 110.286 90
O1  1 1.1904  0.1183   0.19714
O2  1 0.9883  0.1098   0.27866
O3  1 0.9113  0.1264  -0.09205
O4  1 0.7180  0.0803  -0.01357
O5  1 1.0170  0.3232   0.07339
O6  1 0.7822  0.2922   0.11362
N1  1 1.1636  0.1978   0.02320
N2  1 0.7105  0.1426   0.16715
C1  1 1.2726  0.1477   0.07416
C2  1 1.3031  0.1462   0.17884
C3  1 1.2172  0.1112   0.29585
C4  1 1.1085  0.0669   0.31099
C5  1 0.8804  0.0680   0.28923
C6  1 0.7625  0.1196   0.26658
C7  1 1.1211  0.1803  -0.07771
C8  1 1.0347  0.1104  -0.10379
C9  1 0.8167  0.0676  -0.13049
C10 1 0.6923  0.0850  -0.11244
C11 1 0.5992  0.0913   0.00655
C12 1 0.6289  0.0811   0.11037
C13 1 1.2060  0.2782   0.03898
C14 1 1.0931  0.3343   0.01358
C15 1 0.9059  0.3734   0.04813
C16 1 0.8374  0.3672   0.11750
C17 1 0.7160  0.2850   0.17987
C18 1 0.6325  0.2138   0.15722
</crypt>

<dbant>
REM Src: CCDC DBANTH12
REM Name: 9,10-Dibromoanthracene, C14H8Br2
SIMU Br1 > C10A
RIGU Br1 > C10A
FLAT Br1 > C10A
REM HFIX 43 C1 > C4 C5 > C8
RESI DBAN
SADI 0.02 C9 Br1 C10 Br2
SADI 0.04 Br1 C8A Br1 C9A Br2 C4A Br2 C10A
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C4A C4A C10 C10 C10A C10A C5 C5 C6 =
 C6 C7 C7 C8 C8 C8A C8A C9 C9 C9A C9A C1 C4A C9A C8A C10A
SADI 0.04 C1 C3 C2 C4 C4 C10 C4 C9A C4A C3 C4A C10A C10 C9A C10 C5 =
 C10 C8A C5 C8A C5 C7 C6 C8 C7 C8A C8 C10A C6 C10A C8 C9 C9 C1 C9 C10A =
 C9 C4A C8A C9A C1 C4A C9A C2
FRAG 17 3.9739 8.7989 16.0872 78.915 83.942 80.816
Br1   3   0.355330   0.166480   0.121289   1.00000   0.05000
Br2   3   0.644670   0.833520  -0.121289   1.00000   0.05000
C1    1   0.075600   0.503900   0.154560   1.00000   0.05000
C2    1  -0.055600   0.641300   0.179710   1.00000   0.05000
C3    1   0.013100   0.785300   0.128960   1.00000   0.05000
C4    1   0.210600   0.787100   0.054250   1.00000   0.05000
C4A   1   0.356500   0.645600   0.025550   1.00000   0.05000
C5    1   0.924400   0.496100  -0.154560   1.00000   0.05000
C6    1   1.055600   0.358700  -0.179710   1.00000   0.05000
C7    1   0.986900   0.214700  -0.128960   1.00000   0.05000
C8    1   0.789400   0.212900  -0.054250   1.00000   0.05000
C8A   1   0.643500   0.354400  -0.025550   1.00000   0.05000
C9    1   0.437500   0.359500   0.050270   1.00000   0.05000
C9A   1   0.290000   0.498800   0.077630   1.00000   0.05000
C10   1   0.562500   0.640500  -0.050270   1.00000   0.05000
C10A  1   0.710000   0.501200  -0.077630   1.00000   0.05000
</dbant>

<anthracene>
REM Src: CCDC ANTCEN09
REM Name: Anthracene, C14H10
RESI ANTR
REM HFIX 43 C1 > C4 C5 > C8 C9 C10
SIMU C1 > C10A
RIGU C1 > C10A
FLAT C1 > C10A
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C4A C4A C10 C10 C10A C10A C5 C5 C6 =
 C6 C7 C7 C8 C8 C8A C8A C9 C9 C9A C9A C1 C4A C9A C8A C10A
SADI 0.04 C1 C3 C2 C4 C4 C10 C4 C9A C4A C3 C4A C10A C10 C9A C10 C5 =
 C10 C8A C5 C8A C5 C7 C6 C8 C7 C8A C8 C10A C6 C10A C8 C9 C9 C1 C9 C10A =
 C9 C4A C8A C9A C1 C4A C9A C2
FRAG 17 8.4144 5.9903 11.0953 90 125.293 90
C1    1  -0.060200  -0.264300   0.183400   1.00000   0.05000
C2    1  -0.004900  -0.186300   0.317400   1.00000   0.05000
C3    1   0.086100   0.026600   0.368100   1.00000   0.05000
C4    1   0.117200   0.155500   0.283000   1.00000   0.05000
C4A   1   0.058500   0.081400   0.139800   1.00000   0.05000
C5    1   0.060200   0.264300  -0.183400   1.00000   0.05000
C6    1   0.004900   0.186300  -0.317400   1.00000   0.05000
C7    1  -0.086100  -0.026600  -0.368100   1.00000   0.05000
C8    1  -0.117200  -0.155500  -0.283000   1.00000   0.05000
C8A   1  -0.058500  -0.081400  -0.139800   1.00000   0.05000
C9    1  -0.087000  -0.211100  -0.049100   1.00000   0.05000
C9A   1  -0.030700  -0.134300   0.089600   1.00000   0.05000
C10   1   0.087000   0.211100   0.049100   1.00000   0.05000
C10A  1   0.030700   0.134300  -0.089600   1.00000   0.05000
</anthracene>

<C20>
REM Name: Fullerene-C20, C20
Rem Src: Tubomole BP86/SV(P)
REM Syst. Numbering from http://www.chem.qmul.ac.uk/iupac/fullerene/Fu01t03.html
RESI C20
SADI 0.02 C18 C9 C11 C19 C13 C12 C8 C7 C14 C4 C6 C5
SADI 0.02 C20 C13 C20 C19 C17 C18 C17 C7 C11 C10 C9 C10 C8 C1 C14 =
          C15 C15 C6 C12 C3 C3 C4 C1 C5
SADI 0.02 C17 C16 C3 C2 C20 C16 C16 C15 C2 C1 C2 C10
SADI 0.02 C18 C19 C11 C12 C13 C14 C9 C8 C7 C6 C5 C4
SADI 0.04 C1 C7 C1 C6 C3 C13 C3 C14 C4 C15 C5 C15 C8 C17 C9 C17 C10 C18 C10 C19 C11 C20 C12 C20
SADI 0.04 C1 C3 C1 C10 C3 C10 C15 C20 C15 C17 C17 C20 C2 C12 C2 C4 =
          C7 C16 C16 C18 C2 C8 C2 C5 C2 C9 C2 C11 C6 C16 C13 C16 C14 C16 C16 C19
SADI 0.04 C4 C13 C5 C14 C6 C8 C7 C9 C8 C18 C9 C19 C11 C13 C12 C14 C4 C6 =
          C5 C7 C11 C18 C12 C19 C1 C9 C1 C4 C3 C11 C3 C5 C6 C17 C7 C15 C8 =
          C10 C10 C12 C13 C15 C14 C20 C17 C19 C18 C20
SADI 0.04 C4 C12 C7 C18 C5 C8 C6 C14 C9 C11 C13 C19
FLAT C13 C14 C15 C16
FLAT C14 C15 C16 C20
FLAT C14 C4 C5 C6
FLAT C14 C15 C4 C5
FLAT C10 C2 C8 C9
FLAT C1 C10 C8 C9
FLAT C10 C11 C19 C9
FLAT C10 C11 C12 C3
FLAT C17 C18 C8 C9
FLAT C1 C6 C7 C8
FLAT C1 C5 C7 C8
FLAT C1 C2 C3 C5
FLAT C1 C2 C4 C5
SIMU C1 > C20
RIGU C1 > C20
FRAG 17 5.9316 5.66214 5.91544 90 90 90
C1    1     0.19870  0.12018 -0.24521  11.00000  0.04000
C2    1    -0.00000  0.00000 -0.33095  11.00000  0.04000
C3    1     0.00000 -0.24035 -0.24521  11.00000  0.04000
C4    1     0.20327 -0.27795 -0.11162  11.00000  0.04000
C5    1     0.33141 -0.04544 -0.11162  11.00000  0.04000
C6    1     0.33141  0.04544  0.11162  11.00000  0.04000
C7    1     0.20327  0.27795  0.11162  11.00000  0.04000
C8    1     0.12814  0.32339 -0.11162  11.00000  0.04000
C9    1    -0.12814  0.32339 -0.11162  11.00000  0.04000
C10   1    -0.19870  0.12018 -0.24521  11.00000  0.04000
C11   1    -0.33141 -0.04544 -0.11162  11.00000  0.04000
C12   1    -0.20327 -0.27795 -0.11162  11.00000  0.04000
C13   1    -0.12814 -0.32339  0.11162  11.00000  0.04000
C14   1     0.12814 -0.32339  0.11162  11.00000  0.04000
C15   1     0.19870 -0.12018  0.24521  11.00000  0.04000
C16   1    -0.00000  0.00000  0.33095  11.00000  0.04000
C17   1     0.00000  0.24035  0.24521  11.00000  0.04000
C18   1    -0.20327  0.27795  0.11162  11.00000  0.04000
C19   1    -0.33141  0.04544  0.11162  11.00000  0.04000
C20   1    -0.19870 -0.12018  0.24521  11.00000  0.04000
</C20>

<C60>
REM Name: Fullerene-C60, C60, Buckminsterfullerene, (C60-Ih)[5,6]fullerene
REM Src: B. T. King, M. M. Olmstead, K. K. Baldridge, B. Kumar, A. L. Balch,
rem Src: J. A. Gharamaleki, Chem. Commun. 2012, 48, 9882-9884.
REM DOI: 10.1039/C2CC34472F
REM Syst. Numbering from http://www.chem.qmul.ac.uk/iupac/fullerene/Fu01t03.html
RESI C60
SADI 0.02 C6  C5  C8  C7  C9  C1  C11 C10 C12 C2  C13 C14 C15 C3  C17 C16 C18 C4  C19 C20 =
          C22 C23 C24 C25 C26 C27 C28 C29 C30 C31 C33 C32 C35 C34 C37 C36 C39 C38 C40 C21 =
          C42 C41 C44 C45 C46 C58 C47 C48 C51 C50 C52 C60 C54 C53 C55 C56 C57 C43 C59 C49
SADI 0.02 C1  C5  C2  C1  C3  C4  C3  C2  C5  C4  C6  C20 C7  C6  C7  C22 C8  C25 C9  C8  =
          C10 C9  C10 C26 C11 C29 C12 C11 C13 C30 C13 C12 C14 C33 C15 C16 C15 C14 C17 C37 =
          C18 C17 C19 C38 C19 C18 C20 C21 C22 C21 C23 C24 C26 C25 C27 C28 C30 C29 C31 C48 =
          C31 C32 C34 C16 C34 C33 C35 C36 C38 C37 C39 C40 C40 C41 C42 C23 C42 C43 C44 C24 =
          C44 C43 C45 C46 C45 C27 C46 C47 C47 C28 C48 C49 C50 C49 C50 C32 C51 C35 C52 C51 =
          C53 C52 C53 C36 C54 C39 C55 C54 C55 C41 C57 C58 C57 C56 C59 C60 C59 C58 C60 C56
SADI 0.04 C2  C5  C8  C10 C13 C29 C15 C34 C18 C37 C20 C22 C24 C43 C27 C46 C32 C48 C39 C41 =
          C51 C53 C56 C59 C2  C4  C3  C5  C6  C22 C7  C20 C8  C26 C10 C25 C11 C13 C12 C29 =
          C14 C34 C15 C33 C18 C38 C19 C37 C23 C43 C24 C42 C27 C47 C28 C46 C32 C49 C35 C53 =
          C36 C51 C39 C55 C41 C54 C48 C50 C56 C58 C57 C59 C1  C3  C1  C4  C6  C21 C7  C21 =
          C9  C25 C9  C26 C11 C30 C12 C30 C14 C16 C16 C33 C17 C38 C17 C19 C23 C44 C28 C45 =
          C31 C49 C31 C50 C35 C52 C36 C52 C40 C54 C40 C55 C42 C44 C45 C47 C57 C60 C58 C60
SADI 0.04 C1  C12 C1  C6  C2  C15 C2  C13 C3  C16 C4  C17 C5  C20 C5  C18 C7  C9  C8  C22 =
          C8  C24 C9  C11 C10 C27 C10 C29 C13 C15 C14 C30 C16 C35 C17 C36 C18 C20 C19 C21 =
          C21 C23 C22 C24 C25 C44 C26 C45 C27 C29 C28 C30 C31 C47 C31 C33 C32 C34 C32 C51 =
          C34 C51 C37 C53 C37 C39 C38 C40 C39 C53 C40 C42 C41 C56 C41 C43 C43 C56 C44 C57 =
          C45 C58 C46 C48 C46 C59 C48 C59 C49 C60 C50 C52 C52 C54 C55 C60 C1  C8  C1  C10 =
          C2  C11 C2  C9  C3  C18 C4  C15 C5  C9  C5  C7  C6  C8  C10 C12 C13 C31 C13 C33 =
          C14 C32 C15 C17 C16 C37 C16 C18 C17 C34 C19 C39 C20 C38 C20 C40 C21 C39 C21 C41 =
          C22 C42 C22 C40 C23 C41 C24 C45 C24 C26 C25 C27 C27 C44 C28 C48 C29 C47 C29 C31 =
          C30 C48 C30 C32 C34 C36 C35 C37 C43 C45 C43 C58 C44 C46 C46 C57 C49 C51 C50 C59 =
          C51 C60 C52 C56 C52 C59 C53 C55 C53 C60 C54 C56 C3  C12 C3  C14 C4  C19 C4  C6  =
          C6  C19 C7  C23 C7  C25 C11 C28 C11 C26 C12 C14 C23 C25 C26 C28 C33 C35 C33 C50 =
          C35 C50 C36 C38 C36 C54 C38 C54 C42 C55 C42 C57 C47 C49 C47 C58 C49 C58 C55 C57
FLAT  C1  C5  C6  C9
FLAT  C1  C2  C3  C5
FLAT  C1  C2  C11 C12
FLAT  C1  C5  C6  C7
FLAT  C2  C10 C11 C12
FLAT  C4  C5  C6  C18
FLAT  C5  C6  C7  C8
FLAT  C6  C7  C20 C21
FLAT  C7  C8  C22 C23
FLAT  C8  C9  C10 C25
FLAT  C8  C9  C25 C26
FLAT  C11 C13 C29 C30
FLAT  C11 C12 C29 C30
FLAT  C14 C15 C33 C34
FLAT  C14 C15 C16 C33
FLAT  C17 C18 C19 C37
FLAT  C17 C18 C37 C38
FLAT  C24 C25 C26 C44
FLAT  C25 C26 C27 C45
FLAT  C27 C28 C45 C46
FLAT  C27 C45 C46 C47
FLAT  C31 C48 C49 C50
FLAT  C32 C33 C50 C51
FLAT  C32 C48 C49 C50
FLAT  C34 C35 C50 C51
FLAT  C36 C51 C52 C53
FLAT  C39 C40 C54 C55
FLAT  C39 C40 C41 C54
FLAT  C41 C42 C55 C56
FLAT  C41 C42 C43 C57
FLAT  C46 C47 C48 C58
FLAT  C46 C47 C48 C49
FLAT  C49 C52 C59 C60
FLAT  C50 C51 C52 C60
RIGU C1 > C60
SIMU C1 > C60
FRAG 17 50 50 50 90 90 90
C1    1    -0.06959 -0.01398  0.00000  11.00000  0.04000
C2    1    -0.06062 -0.02850  0.02348  11.00000  0.04000
C3    1    -0.04611 -0.05199  0.01451  11.00000  0.04000
C4    1    -0.04611 -0.05199 -0.01451  11.00000  0.04000
C5    1    -0.06062 -0.02850 -0.02348  11.00000  0.04000
C6    1    -0.05199 -0.01451 -0.04611  11.00000  0.04000
C7    1    -0.05199  0.01451 -0.04611  11.00000  0.04000
C8    1    -0.06062  0.02850 -0.02348  11.00000  0.04000
C9    1    -0.06959  0.01398  0.00000  11.00000  0.04000
C10   1    -0.06062  0.02850  0.02348  11.00000  0.04000
C11   1    -0.05199  0.01451  0.04611  11.00000  0.04000
C12   1    -0.05199 -0.01451  0.04611  11.00000  0.04000
C13   1    -0.02850 -0.02348  0.06062  11.00000  0.04000
C14   1    -0.01451 -0.04611  0.05199  11.00000  0.04000
C15   1    -0.02348 -0.06062  0.02850  11.00000  0.04000
C16   1     0.00000 -0.06959  0.01398  11.00000  0.04000
C17   1     0.00000 -0.06959 -0.01398  11.00000  0.04000
C18   1    -0.02348 -0.06062 -0.02850  11.00000  0.04000
C19   1    -0.01451 -0.04611 -0.05199  11.00000  0.04000
C20   1    -0.02850 -0.02348 -0.06062  11.00000  0.04000
C21   1    -0.01398  0.00000 -0.06959  11.00000  0.04000
C22   1    -0.02850  0.02348 -0.06062  11.00000  0.04000
C23   1    -0.01451  0.04611 -0.05199  11.00000  0.04000
C24   1    -0.02348  0.06062 -0.02850  11.00000  0.04000
C25   1    -0.04611  0.05199 -0.01451  11.00000  0.04000
C26   1    -0.04611  0.05199  0.01451  11.00000  0.04000
C27   1    -0.02348  0.06062  0.02850  11.00000  0.04000
C28   1    -0.01451  0.04611  0.05199  11.00000  0.04000
C29   1    -0.02850  0.02348  0.06062  11.00000  0.04000
C30   1    -0.01398  0.00000  0.06959  11.00000  0.04000
C31   1     0.01398  0.00000  0.06959  11.00000  0.04000
C32   1     0.02850 -0.02348  0.06062  11.00000  0.04000
C33   1     0.01451 -0.04611  0.05199  11.00000  0.04000
C34   1     0.02348 -0.06062  0.02850  11.00000  0.04000
C35   1     0.04611 -0.05199  0.01451  11.00000  0.04000
C36   1     0.04611 -0.05199 -0.01451  11.00000  0.04000
C37   1     0.02348 -0.06062 -0.02850  11.00000  0.04000
C38   1     0.01451 -0.04611 -0.05199  11.00000  0.04000
C39   1     0.02850 -0.02348 -0.06062  11.00000  0.04000
C40   1     0.01398  0.00000 -0.06959  11.00000  0.04000
C41   1     0.02850  0.02348 -0.06062  11.00000  0.04000
C42   1     0.01451  0.04611 -0.05199  11.00000  0.04000
C43   1     0.02348  0.06062 -0.02850  11.00000  0.04000
C44   1     0.00000  0.06959 -0.01398  11.00000  0.04000
C45   1     0.00000  0.06959  0.01398  11.00000  0.04000
C46   1     0.02348  0.06062  0.02850  11.00000  0.04000
C47   1     0.01451  0.04611  0.05199  11.00000  0.04000
C48   1     0.02850  0.02348  0.06062  11.00000  0.04000
C49   1     0.05199  0.01451  0.04611  11.00000  0.04000
C50   1     0.05199 -0.01451  0.04611  11.00000  0.04000
C51   1     0.06062 -0.02850  0.02348  11.00000  0.04000
C52   1     0.06959 -0.01398  0.00000  11.00000  0.04000
C53   1     0.06062 -0.02850 -0.02348  11.00000  0.04000
C54   1     0.05199 -0.01451 -0.04611  11.00000  0.04000
C55   1     0.05199  0.01451 -0.04611  11.00000  0.04000
C56   1     0.06062  0.02850 -0.02348  11.00000  0.04000
C57   1     0.04611  0.05199 -0.01451  11.00000  0.04000
C58   1     0.04611  0.05199  0.01451  11.00000  0.04000
C59   1     0.06062  0.02850  0.02348  11.00000  0.04000
C60   1     0.06959  0.01398  0.00000  11.00000  0.04000
</C60>

<C70>
REM Name: Fullerene-C70, rugbyballene, (C70-D5h)[5,6]fullerene, C70
REM Src: L. N. Wirz, R. Tonner, A. Hermann, R. Sure, P. Schwerdtfeger,
REM Src: J. Comput. Chem. 2016, 37, 10-17.
REM Syst. Numbering from http://www.chem.qmul.ac.uk/iupac/fullerene/Fu01t03.html
REM DOI: 10.1002/jcc.23894
REM D5h, isomer 8149, E = -2662.40103868
RESI C70
SADI 0.02 C62 C63 C68 C67 C28 C48 C7  C22 C43 C42 C57 C38 C17 C18 C32 C52 C10 C9  C15 C14 =
          C54 C53 C34 C33 C36 C37 C44 C45 C55 C56 C25 C8 C16 C35 C27 C26 C46 C47 C24 C23
SADI 0.02 C41 C21 C39 C19 C1 C6 C3 C4 C31 C13 C29 C11 C69 C58 C61 C60 C49 C64 C51 C66
SADI 0.02 C68 C69 C31 C32 C29 C28 C13 C14 C11 C10 C62 C61 C67 C66 C7  C6  C58 C57 C60 C43 =
          C17 C4 C52 C51 C48 C49 C41 C42 C21 C22 C39 C38 C19 C18 C9 C1 C3 C15 C63 C64
SADI 0.02 C54 C55 C54 C34 C45 C46 C26 C46 C34 C35 C36 C35 C36 C55 C45 C24 C25 C26 C25 C24
SADI 0.02 C40 C59 C70 C65 C30 C50 C12 C2 C20 C5
SADI 0.02 C21 C20 C31 C30 C30 C29 C13 C12 C11 C12 C69 C70 C61 C70 C58 C59 C59 C60 C20 C19 =
          C5 C6 C5 C4 C50 C51 C50 C49 C64 C65 C65 C66 C41 C40 C40 C39 C1 C2 C2 C3
SADI 0.02 C28 C27 C44 C43 C7  C8  C57 C56 C33 C14 C33 C32 C17 C16 C38 C37 C27 C10 C42 C23 =
          C68 C56 C44 C62 C67 C53 C53 C52 C8 C9 C16 C15 C22 C23 C18 C37 C48 C47 C47 C63
SADI 0.04 C10 C28 C9  C7  C17 C15 C67 C52 C32 C14 C48 C63 C62 C43 C42 C22 C18 C38 C57 C68 C10 =
          C29 C9  C6  C1  C7  C3  C17 C48 C64 C28 C11 C31 C14 C13 C32 C62 C60 C66 C52 C51 C67 =
          C42 C21 C43 C61 C58 C68 C69 C57 C22 C41 C19 C38 C39 C18 C4  C15 C63 C49
SADI 0.04 C1 C3 C29 C31 C11 C13 C64 C66 C49 C51 C60 C58 C61 C69 C21 C19 C41 C39 C6 C4
SADI 0.04 C63 C61 C9  C11 C48 C29 C28 C49 C31 C52 C13 C15 C62 C64 C66 C68 C51 C32 C42 C60 C58 =
          C38 C69 C67 C22 C6  C4  C18 C10 C1  C3  C14 C43 C41 C7  C21 C19 C17 C39 C57 C27 C9  =
          C8  C22 C18 C16 C33 C15 C27 C48 C10 C8  C47 C28 C47 C62 C44 C63 C44 C42 C23 C7  C23 =
          C43 C37 C57 C37 C17 C56 C38 C53 C68 C53 C32 C33 C52 C16 C14 C56 C67 C27 C46 C27 C25 =
          C26 C47 C47 C45 C46 C44 C44 C24 C45 C23 C23 C25 C24 C8  C37 C35 C37 C55 C36 C16 C36 =
          C56 C56 C54 C55 C53 C53 C34 C54 C33 C33 C35 C26 C8  C34 C16 C10 C26 C26 C28 C9  C25 =
          C48 C46 C62 C45 C45 C43 C42 C24 C24 C22 C7  C25 C18 C36 C17 C35 C36 C38 C57 C55 C55 =
          C68 C54 C52 C32 C34 C34 C14 C15 C35 C46 C63 C67 C54
SADI 0.04 C46 C25 C46 C24 C36 C54 C54 C35 C26 C45 C26 C24 C45 C25 C36 C34 C55 C35 C55 C34 C8  =
          C6  C4  C16 C27 C11 C27 C29 C1  C8  C3  C16 C47 C49 C47 C64 C31 C33 C13 C33 C44 C61 =
          C44 C60 C66 C53 C51 C53 C23 C21 C23 C41 C58 C56 C69 C56 C19 C37 C39 C37
SADI 0.04 C2  C11 C2  C13 C29 C50 C30 C51 C30 C49 C31 C50 C64 C70 C65 C69 C65 C61 C66 C70 C60 =
          C40 C58 C40 C21 C5  C19 C5  C1  C12 C3  C12 C59 C39 C59 C41 C20 C6  C20 C4  C1  C5  =
          C3  C5  C30 C13 C30 C11 C64 C50 C66 C50 C20 C39 C20 C41 C2  C6  C2  C4  C29 C12 C31 =
          C12 C65 C49 C65 C51 C60 C70 C59 C69 C59 C61 C58 C70 C21 C40 C19 C40
SADI 0.04 C10 C12 C9  C2  C2  C15 C48 C50 C28 C30 C30 C32 C12 C14 C62 C70 C63 C65 C65 C67 C50 =
          C52 C42 C40 C43 C59 C59 C57 C70 C68 C7  C5  C22 C20 C20 C18 C40 C38 C5  C17
FLAT  C1  C11 C12 C2
FLAT  C1  C7  C8  C9
FLAT  C6  C7  C8  C9
FLAT  C10 C11 C27 C28
FLAT  C10 C27 C28 C29
FLAT  C11 C12 C13 C29
FLAT  C13 C14 C31 C33
FLAT  C13 C14 C32 C33
FLAT  C14 C15 C16 C33
FLAT  C15 C16 C17 C4
FLAT  C15 C16 C34 C35
FLAT  C16 C17 C3  C4
FLAT  C16 C17 C18 C37
FLAT  C18 C35 C36 C37
FLAT  C19 C20 C39 C40
FLAT  C21 C22 C41 C42
FLAT  C22 C23 C24 C25
FLAT  C24 C26 C45 C46
FLAT  C24 C25 C45 C46
FLAT  C24 C25 C7  C8
FLAT  C28 C29 C30 C48
FLAT  C28 C29 C30 C50
FLAT  C29 C30 C49 C50
FLAT  C32 C33 C52 C53
FLAT  C32 C33 C34 C54
FLAT  C36 C37 C55 C56
FLAT  C40 C41 C42 C59
FLAT  C40 C41 C42 C43
FLAT  C41 C42 C43 C60
FLAT  C43 C44 C60 C61
FLAT  C43 C60 C61 C62
FLAT  C44 C47 C62 C63
FLAT  C45 C46 C47 C63
FLAT  C46 C47 C62 C63
FLAT  C47 C49 C63 C64
FLAT  C48 C49 C63 C64
FLAT  C49 C50 C51 C64
FLAT  C51 C52 C53 C66
FLAT  C51 C52 C53 C67
FLAT  C56 C58 C68 C69
FLAT  C57 C58 C68 C69
FLAT  C61 C62 C63 C70
FLAT  C63 C64 C65 C70

SIMU C1 > C70
RIGU C1 > C70
FRAG 17 50 50 50 90 90 90
C1    1    -0.02428 -0.00010  0.06973  11.00000  0.04000
C2    1     0.00000  0.01499  0.07000  11.00000  0.04000
C3    1     0.02428 -0.00010  0.06973  11.00000  0.04000
C4    1     0.02428 -0.02834  0.06371  11.00000  0.04000
C5    1     0.00000 -0.04223  0.05780  11.00000  0.04000
C6    1    -0.02428 -0.02834  0.06371  11.00000  0.04000
C7    1    -0.04907 -0.03453  0.04991  11.00000  0.04000
C8    1    -0.06468 -0.01013  0.04753  11.00000  0.04000
C9    1    -0.04907  0.01118  0.05965  11.00000  0.04000
C10   1    -0.04907  0.03680  0.04827  11.00000  0.04000
C11   1    -0.02428  0.05183  0.04664  11.00000  0.04000
C12   1    -0.00000  0.04192  0.05803  11.00000  0.04000
C13   1     0.02428  0.05183  0.04664  11.00000  0.04000
C14   1     0.04907  0.03680  0.04827  11.00000  0.04000
C15   1     0.04907  0.01118  0.05965  11.00000  0.04000
C16   1     0.06468 -0.01013  0.04753  11.00000  0.04000
C17   1     0.04907 -0.03453  0.04991  11.00000  0.04000
C18   1     0.04907 -0.05328  0.02907  11.00000  0.04000
C19   1     0.02428 -0.06635  0.02145  11.00000  0.04000
C20   1     0.00000 -0.06194  0.03589  11.00000  0.04000
C21   1    -0.02428 -0.06635  0.02145  11.00000  0.04000
C22   1    -0.04907 -0.05328  0.02907  11.00000  0.04000
C23   1    -0.06468 -0.04834  0.00505  11.00000  0.04000
C24   1    -0.07971 -0.02465  0.00258  11.00000  0.04000
C25   1    -0.07971 -0.00517  0.02424  11.00000  0.04000
C26   1    -0.07971  0.02145  0.01240  11.00000  0.04000
C27   1    -0.06468  0.04207  0.02432  11.00000  0.04000
C28   1    -0.04907  0.06019  0.00780  11.00000  0.04000
C29   1    -0.02428  0.06628  0.02164  11.00000  0.04000
C30   1    -0.00000  0.07121  0.00737  11.00000  0.04000
C31   1     0.02428  0.06628  0.02164  11.00000  0.04000
C32   1     0.04907  0.06019  0.00780  11.00000  0.04000
C33   1     0.06468  0.04207  0.02432  11.00000  0.04000
C34   1     0.07971  0.02145  0.01240  11.00000  0.04000
C35   1     0.07971 -0.00517  0.02423  11.00000  0.04000
C36   1     0.07971 -0.02465  0.00258  11.00000  0.04000
C37   1     0.06468 -0.04834  0.00505  11.00000  0.04000
C38   1     0.04907 -0.05814 -0.01742  11.00000  0.04000
C39   1     0.02428 -0.06935 -0.00727  11.00000  0.04000
C40   1     0.00000 -0.06802 -0.02230  11.00000  0.04000
C41   1    -0.02428 -0.06935 -0.00727  11.00000  0.04000
C42   1    -0.04907 -0.05814 -0.01742  11.00000  0.04000
C43   1    -0.04907 -0.04411 -0.04169  11.00000  0.04000
C44   1    -0.06468 -0.01974 -0.04441  11.00000  0.04000
C45   1    -0.07971 -0.01007 -0.02264  11.00000  0.04000
C46   1    -0.07971  0.01842 -0.01657  11.00000  0.04000
C47   1    -0.06468  0.03614 -0.03250  11.00000  0.04000
C48   1    -0.04907  0.05727 -0.02008  11.00000  0.04000
C49   1    -0.02428  0.06037 -0.03488  11.00000  0.04000
C50   1    -0.00000  0.06814 -0.02194  11.00000  0.04000
C51   1     0.02428  0.06037 -0.03488  11.00000  0.04000
C52   1     0.04907  0.05727 -0.02008  11.00000  0.04000
C53   1     0.06468  0.03614 -0.03250  11.00000  0.04000
C54   1     0.07971  0.01842 -0.01657  11.00000  0.04000
C55   1     0.07971 -0.01007 -0.02264  11.00000  0.04000
C56   1     0.06468 -0.01974 -0.04441  11.00000  0.04000
C57   1     0.04907 -0.04411 -0.04169  11.00000  0.04000
C58   1     0.02428 -0.04090 -0.05647  11.00000  0.04000
C59   1     0.00000 -0.05327 -0.04782  11.00000  0.04000
C60   1    -0.02428 -0.04090 -0.05647  11.00000  0.04000
C61   1    -0.02428 -0.01452 -0.06820  11.00000  0.04000
C62   1    -0.04907 -0.00140 -0.06067  11.00000  0.04000
C63   1    -0.04907  0.02602 -0.05483  11.00000  0.04000
C64   1    -0.02428  0.04107 -0.05635  11.00000  0.04000
C65   1    -0.00000  0.02902 -0.06544  11.00000  0.04000
C66   1     0.02428  0.04107 -0.05635  11.00000  0.04000
C67   1     0.04907  0.02602 -0.05483  11.00000  0.04000
C68   1     0.04907 -0.00140 -0.06067  11.00000  0.04000
C69   1     0.02428 -0.01452 -0.06820  11.00000  0.04000
C70   1    -0.00000  0.00019 -0.07159  11.00000  0.04000
</C70>


<PFADAMO>
REM Name: Perfluoroadamantol, C10O1F15
REM Source: Olaf Petersen, Freiburg
SADI 0.02  O1 C1
SADI C1 C2 C1 C3 C1 C4
SADI C2 C9 C3 C7 C4 C5
SADI C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C5
SADI 0.03 C2 F1 C2 F2 C3 F3 C3 F4 C4 F5 C4 F6 C5 F7 C6 F8 C6 F9 C7 F10 =
          C8 F11 C8 F12 C9 F13 C10 F14 C10 F15
SADI 0.04 C1 C5 C1 C7 C1 C9
SADI 0.04 C2 C3 C3 C4 C2 C4 C5 C7 C7 C9 C9 C5 C6 C8 C8 C10 C10 C6 =
          C2 C8 C2 C10 C3 C6 C3 C8 C4 C10 C4 C6
SADI 0.04 F1 F2  F3 F4  F5 F6
SADI 0.04 F8 F9 F11 F12 F14 F15
SADI 0.04 F7 C6 F7 C10 F10 C6 F10 C8 F13 C8 F13 C10
SIMU O1 > F15
RIGU O1 > F15
RESI ADAM
FRAG 17 12.0095  22.0262  20.4662   90.000  100.829   90.000
O1   1     0.70183   0.26712   0.55878   11.0   0.04
C1   2     0.76073   0.31301   0.54023   11.0   0.04
C2   2     0.84566   0.33887   0.59810   11.0   0.04
F1   3     0.79069   0.36168   0.64624   11.0   0.04
F2   3     0.92118   0.29141   0.62440   11.0   0.04
C3   2     0.68548   0.36785   0.50743   11.0   0.04
F3   3     0.62802   0.39026   0.55676   11.0   0.04
F4   3     0.61013   0.34480   0.45409   11.0   0.04
C4   2     0.82958   0.29216   0.48791   11.0   0.04
F5   3     0.75112   0.27126   0.43122   11.0   0.04
F6   3     0.90105   0.24547   0.51246   11.0   0.04
C5   2     0.90393   0.34840   0.46155   11.0   0.04
F7   3     0.95256   0.32060   0.41765   11.0   0.04
C6   2     0.81212   0.39106   0.43542   11.0   0.04
F8   3     0.75251   0.38078   0.37787   11.0   0.04
F9   3     0.87711   0.44324   0.41380   11.0   0.04
C7   2     0.76027   0.42380   0.48474   11.0   0.04
F10  3     0.68103   0.46239   0.46162   11.0   0.04
C8   2     0.83467   0.43912   0.54881   11.0   0.04
F11  3     0.78785   0.46776   0.59229   11.0   0.04
F12  3     0.89891   0.48968   0.53089   11.0   0.04
C9   2     0.92371   0.39497   0.57435   11.0   0.04
F13  3     0.98977   0.40767   0.63295   11.0   0.04
C10  2     0.97811   0.36388   0.52714   11.0   0.04
F14  3     1.06082   0.32692   0.54829   11.0   0.04
F15  3     1.04624   0.41295   0.50745   11.0   0.04
</PFADAMO>



<Toluene>
REM Name: Toluene, C7H8
REM Source: CCDC CESLUJ
RESI TOL
REM HFIX 137 C1
REM HFIX 43 C3 > C7
SADI C2 C3  C3 C4  C4 C5  C5 C6  C6 C7  C7 C2
SADI 0.04 C2 C6  C2 C4  C7 C5  C3 C7  C4 C6  C3 C5
SADI 0.02 C1 C2
SADI 0.04 C1 C7  C1 C3
FLAT C1 > C7
SIMU C1 > C7
RIGU C1 > C7
FRAG  17  11.246 14.1233 27.1842 90 100.079 90
C1      1  0.348100  0.506190  0.448510  1.000000 0.05000
C2      1  0.371740  0.588160  0.416130  1.000000 0.05000
C3      1  0.277060  0.638780  0.388210  1.000000 0.05000
C4      1  0.297580  0.713550  0.358250  1.000000 0.05000
C5      1  0.415480  0.739510  0.355590  1.000000 0.05000
C6      1  0.510680  0.690330  0.383120  1.000000 0.05000
C7      1  0.489380  0.615360  0.412970  1.000000 0.05000
</TOLUENE>

<Benzene>
REM Name: Benzene, Phenyl, C6H6
REM SRC: UGEDEQ
RESI BENZ
REM HFIX 43 C1 C2 C3 C4 C5 C6
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C5 C1 C3 C5 C3 C4 C2 C4 C6 C6 C2
FLAT C1 > C6
SIMU C1 > C6
RIGU C1 > C6
FRAG  17  11.099 9.791 26.324 90 90 90
C1      1  0.880000 -0.330900  0.267190  1.000000 0.05000
C2      1  0.786200 -0.377700  0.238080  1.000000 0.05000
C3      1  0.760600 -0.318400  0.192570  1.000000 0.05000
C4      1  0.829200 -0.212200  0.175520  1.000000 0.05000
C5      1  0.923200 -0.164400  0.204000  1.000000 0.05000
C6      1  0.948800 -0.223200  0.249920  1.000000 0.05000
</Benzene>

<DME-free>
REM Name: 1,2-Dimethoxyethane, not coordinated, C4H10O2, DME
rem Src: Turbomole, B3-LYP/def2-TZVPP
rem This DME is not coordinated
RESI DME
REM HFIX 137 C1 C4
REM HFIX 23 C2 C3
SADI 0.02 O1 C1 O2 C4
SADI 0.02 O1 C2 O2 C3
SADI 0.02 C2 C3
DANG 2.354 C1 C2 C3 C4
DANG 2.390 C2 O2 O1 C3
SIMU O1 > C4
RIGU O1 > C4
FRAG 17 1 1 1 90 90 90
O1  1  -1.3542148   -0.4780990   -0.5279749
O2  1   1.3983981   -0.3777806    0.4922128
C1  1  -2.7100766   -0.6834933   -0.2027211
C2  1  -0.7677388    0.5855895    0.1921388
C3  1   0.7022675    0.6754980   -0.1402004
C4  1   2.7670633   -0.4138645    0.1574639
</DME-free>


<DME>
REM SRC: TURBOMOLE, B3-LYP/def2-TZVP
rem Name: 1,2-Dimethoxyethane, coordinated to Na, C4H10O2, DME
REM This DME was coordinated to Na
REM HFIX 137 C1 C4
REM HFIX 23 C2 C3
RESI DME
SADI 0.02 O1 C1 O2 C4 O1 C2 O2 C3
SADI 0.02 C2 C3
DANG 2.394 C1 C2 C3 C4
DANG 2.412 C2 O2 O1 C3
SIMU C1 > C4
RIGU C1 > C4
FRAG 17  1  1  1  90  90  90
O1    1     -1.154  -0.748   0.526
O2    1      1.089   0.908   0.398
C1    1     -2.458  -1.345   0.452
C2    1     -0.693  -0.252  -0.740
C3    1      0.794   0.006  -0.679
C4    1      2.404   1.477   0.307
</DME>

<Chlorobenz>
REM Src: CCDC ICAHEB
rem Name: Chlorobenzene, C6H5Cl
RESI CBZ
REM HFIX 43 C2 > C6
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI C1 C3 C3 C5 C2 C6 C2 C4 C4 C6 C1 C5
SADI Cl1 C2 Cl1 C6
SADI 0.02 Cl1 C1
FLAT Cl1 > C6
SIMU Cl1 > C6
RIGU Cl1 > C6
FRAG 17 10.8813 27.3449 15.7652 90 93.387 90
Cl1     3  0.321060  0.863490  0.405680  1.000000 0.05000
C1      1  0.272400  0.878700  0.301900  1.000000 0.05000
C2      1  0.250500  0.841400  0.243000  1.000000 0.05000
C3      1  0.212600  0.853700  0.159300  1.000000 0.05000
C4      1  0.197300  0.901400  0.136000  1.000000 0.05000
C5      1  0.219100  0.938600  0.196200  1.000000 0.05000
C6      1  0.258700  0.927800  0.279600  1.000000 0.05000
</Chlorobenz>

<18C6>
rem Src: CCDC GOJHOE
REM Name: 18-Crown-6, C12H24O6, 18C6
RESI CRO
SADI O1 C1 O1 C12 O2 C2 O2 C3 O3 C4 O3 C5 O4 C6 O4 C7 O5 C8 O5 C9 O6 C10 O6 C11
SADI C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12
SADI 0.04 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C1
SADI 0.04 O1 C2 O2 C4 O3 C6 O4 C8 O5 C10 O6 C12 O2 C1 O3 C3 O4 C5 O5 C7 O6 C9 O1 C11
SIMU O1 > C12
RIGU O1 > C12
FRAG 17  14.1654 16.2527 18.5337 90 90 90
O1  1 -0.01662  0.07694   0.67990
O2  1  0.14175 -0.02600   0.67449
O3  1  0.32113  0.05133   0.66739
O4  1  0.33531  0.19339   0.57813
O5  1  0.17375  0.29194   0.56659
O6  1 -0.00617  0.22166   0.59682
C1  1 -0.02434 -0.01024   0.67262
C2  1  0.05704 -0.04940   0.71057
C3  1  0.22362 -0.05769   0.70987
C4  1  0.30817 -0.03582   0.66628
C5  1  0.40544  0.07583   0.63173
C6  1  0.40792  0.16734   0.62631
C7  1  0.33988  0.27967   0.56358
C8  1  0.25439  0.30410   0.52171
C9  1  0.08864  0.31593   0.53139
C10 1  0.00863  0.30676   0.58306
C11 1 -0.07793  0.20842   0.64982
C12 1 -0.09838  0.11846   0.65305
</18C6>


<12C4>
rem Name: 12-crown-4
rem Src: Daniel Kratzert, Freiburg
RESI CR4
REM HFIX 23 C1 C2 C3 C4 C5 C6 C7 C8
SADI O1 C1 O1 C8 O2 C2 O2 C3 O3 C4 O3 C5 O4 C6 O4 C7
SADI C1 C2 C3 C4 C5 C6 C7 C8
SIMU O1 > C8
RIGU O1 > C8
FRAG 17 1 1 1 90 90 90
O1    8      7.35208    4.55788   11.76065
C1    6      7.13322    4.34342   10.37574
C2    6      8.08086    5.35979    9.55764
O2    8      9.39685    5.06528   10.04656
C3    6     10.36236    6.05934    9.65364
C4    6     10.29493    7.23817   10.66557
O3    8     10.60095    6.60852   11.93934
C5    6     10.43267    7.48975   13.05203
C6    6      8.86748    7.46125   13.46610
O4    8      8.56038    6.06981   13.64322
C7    6      7.07673    5.99154   13.73860
C8    6      6.55918    5.62111   12.31655
</12C4>

<mesityl>
rem Name: Mesitylene, 1,3,5-Trimethylbenzene, C9H12
REM Src: CCDC MOLGAX
REM HFIX 137 C7 C8 C9
REM HFIX 43 C2 C4 C6
RESI MESI
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C3 C3 C5 C5 C1 C2 C6 C2 C4 C4 C6
SADI C1 C7 C3 C8 C5 C9
SADI 0.04 C2 C7 C6 C7 C6 C9 C4 C9 C4 C8 C2 C8
FLAT C1 > C9
SIMU C1 > C9
RIGU C1 > C9
FRAG 17 7.0546 9.8563 16.396 73.042 88.21 71.792
C1      1  0.284300  0.487260  0.157550
C2      1  0.268900  0.545230  0.069230
C3      1  0.214400  0.699000  0.028380
C4      1  0.176700  0.794510  0.079330
C5      1  0.190400  0.740000  0.168120
C6      1  0.244800  0.586600  0.206550
C7      1  0.339000  0.321100  0.200360
C8      1  0.191500  0.759000 -0.067800
C9      1  0.141600  0.845800  0.221820
</mesityl>

<PPh3>
REM Src: CCDC SARYIV
REM Name: Triphenylphosphane, Triphenylphosphine, Ph3P, C18H15P
REM HFIX 43 C2 > C6 C8 > C12 C14 > C18
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1  C7 C8 C8 C9 C9 C10 C10 C11 =
     C11 C12 C12 C7  C13 C14 C14 C15 C15 C16 C16 C17 C17 C18 C18 C13
SADI P1 C1 P1 C7 P1 C13
SADI 0.04 C1 C3 C1 C5 C5 C3 C4 C2 C4 C6 C2 C6  C7 C9 C7 C11 C9 C11 =
     C10 C8 C10 C12 C8 C12  C13 C15 C13 C17 C15 C17 C16 C14 C16 C18 C14 C18
SADI 0.04 P1 C14 P1 C18 P1 C12 P1 C8 P1 C2 P1 C6
FLAT C1 > C6 P1
FLAT C7 > C12 P1
FLAT C13 > C18 P1
SIMU P1 > C18
RIGU P1 > C18
RESI PPh3
FRAG 17 12.1586 12.6802 19.525 90 103.689 90
P1      4  0.327250  0.460100  0.117750
C1      1  0.289340  0.444870  0.202520
C2      1  0.210780  0.365990  0.207490
C3      1  0.178260  0.349620  0.270790
C4      1  0.224160  0.412060  0.328940
C5      1  0.302600  0.490380  0.324790
C6      1  0.334960  0.507130  0.261630
C7      1  0.371650  0.599020  0.118210
C8      1  0.287470  0.676840  0.101570
C9      1  0.316760  0.782910  0.099800
C10     1  0.430480  0.812870  0.114240
C11     1  0.514290  0.736090  0.131470
C12     1  0.485190  0.630110  0.133560
C13     1  0.460960  0.388280  0.127870
C14     1  0.493840  0.359180  0.066390
C15     1  0.594870  0.304990  0.070110
C16     1  0.663740  0.278650  0.135730
C17     1  0.631220  0.305780  0.197140
C18     1  0.530730  0.361180  0.193460
</PPh3>

<Quinaldine>
REM Src: CCDC REHFIU
REM Name: Quinaldine, C10H9N
RESI quin
REM HFIX 137 C1
REM HFIX 43 C3 C4 C6 C7 C8 C9
SADI C2 C3 C3 C4 C4 C5 C5 C10 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10
SADI N1 C2 N1 C10
SADI C2 C4 C4 C10 C3 C5
SADI C3 N1 N1 C5
SADI 0.04 C6 C8 C6 C10 C9 C5 C9 C7 C8 C10 C5 C7
SADI 0.02 C1 C2
FLAT N1 > C10
RIGU N1 > C10
SIMU N1 > C10
FRAG 17 7.3823 7.8262 13.9272 79.062 76.801 78.81
N1      3  0.660950  0.951270  0.122160  1.000000 0.05000
C1      1  0.646700  1.142100  0.242730  1.000000 0.05000
C2      1  0.696340  1.101930  0.138630  1.000000 0.05000
C3      1  0.780000  1.218380  0.057740  1.000000 0.05000
C4      1  0.819810  1.177260 -0.036750  1.000000 0.05000
C5      1  0.782870  1.015880 -0.053830  1.000000 0.05000
C6      1  0.820580  0.963530 -0.149180  1.000000 0.05000
C7      1  0.785000  0.803600 -0.159460  1.000000 0.05000
C8      1  0.708400  0.688400 -0.075160  1.000000 0.05000
C9      1  0.666660  0.735710  0.018400  1.000000 0.05000
C10     1  0.703750  0.899840  0.029400  1.000000 0.05000
</Quinaldine>


<acetate>
rem Src: CCDC LIBXUR
rem Name: Acetate anion, C2H3O2-
RESI OAC
REM HFIX 137 C2
SADI 0.02 C1 C2
SADI 0.02 C1 O1 C1 O2
SADI 0.04 O1 O2
SADI 0.04 O1 C2 C2 O2
FLAT O1 > C2
SIMU O1 > C2
RIGU O1 > C2
FRAG 17 7.0795 17.7124 15.9227 90 94.618 90
O1     3  0.230980  0.431130  0.855950  1.000000 0.05000
O2     3  0.404410  0.525370  0.816610  1.000000 0.05000
C1     1  0.254300  0.486810  0.808840  1.000000 0.05000
C2     1  0.099200  0.507650  0.743010  1.000000 0.05000
</acetate>


<dmpz>
REM Name: Dimethylpyrazolato anion, [C5H6N]-, pz*
REM Src: CCDC MADVAQ
RESI CBZ
REM HFIX 137 C4 C5
SADI 0.02 C1 C4 C3 C5
SADI 0.02 C1 C2 C2 C3
SADI 0.02 C1 N1 N2 C3
SADi 0.02 N1 N2
SADI 0.04 N1 C4 N2 C5
SADI 0.04 C2 C4 C2 C5
SADI 0.04 N2 C1 N1 C3
SADI 0.04 N1 C2 N2 C2
RIGU N1 > C5
SIMU N1 > C5
FLAT N1 > C5
FRAG 17 10.0429 11.5505 11.6084 62.668 80.643 66.913
N1      4  0.861240  0.226040  0.196410  1.000000 0.05000
N2      4  0.773940  0.317430  0.245840  1.000000 0.05000
C1      1  0.973060  0.267490  0.142760  1.000000 0.05000
C2      1  0.960310  0.382480  0.162250  1.000000 0.05000
C3      1  0.832920  0.411810  0.227210  1.000000 0.05000
C4      1  1.085740  0.201910  0.068700  1.000000 0.05000
C5      1  0.763400  0.525190  0.270460  1.000000 0.05000
</dmpz>


<Bipyridine>
rem Src: CCDC DOCYEB
REM Name: 2,2'-Bipyridine, bipy, C10H8N2
RESI BIP
REM HFIX 43 C1 > C4 C7 > C10
SADI N1 C1 N1 C5 N2 C6 N2 C10
SADI C2 C3 C3 C4 C4 C5 C6 C7 C7 C8 C8 C9 C9 C10
SADI 0.02 C5 C6
SADI 0.04 N1 C4 N1 C2 N2 C7 N2 C9
SADI 0.04 C1 C5 C1 C3 C2 C4 C3 C5 C6 C10 C6 C8 C7 C9
FLAT N1 > C10
SIMU N1 > C10
RIGU N1 > C10
FRAG 17  7.221 15.822 16.582 90 98.718 90
N1      3  0.963000  0.007020  0.661360  1.000000 0.05000
N2      3  0.771900  0.114320  0.559680  1.000000 0.05000
C1      1  1.057800 -0.045020  0.716750  1.000000 0.05000
C2      1  1.067700 -0.131630  0.705450  1.000000 0.05000
C3      1  0.977400 -0.166380  0.633190  1.000000 0.05000
C4      1  0.882200 -0.113040  0.574510  1.000000 0.05000
C5      1  0.877700 -0.026780  0.590600  1.000000 0.05000
C6      1  0.776200  0.034620  0.532150  1.000000 0.05000
C7      1  0.688100  0.011390  0.454480  1.000000 0.05000
C8      1  0.591100  0.072380  0.404530  1.000000 0.05000
C9      1  0.584000  0.154350  0.433810  1.000000 0.05000
C10     1  0.676400  0.172740  0.511330  1.000000 0.05000
</Bipyridine>


<Pyrazole>
REM Src: CCDC CUJWEK
REM Name: Pyrazole, C3H4N2
RESI pyr
REM HFIX 43 C1 C2 C3
SADI C1 C2 C2 C3
SADI C1 N1 C3 N2
SADI 0.04 C1 N2 C3 N1
FLAT N1 > C3
RIGU N1 > C3
SIMU N1 > C3
FRAG 17  11.157 14.336 14.188 90 107.794 90
N1      4 -0.087770  0.306980  0.867620  1.000000 0.05000
N2      4  0.019890  0.258430  0.911650  1.000000 0.05000
C1      1 -0.097100  0.379710  0.924960  1.000000 0.05000
C2      1  0.005900  0.379150  1.008430  1.000000 0.05000
C3      1  0.076300  0.302240  0.996690  1.000000 0.05000
</Pyrazole>


<Pyrene>
REM Src: TURBOMOLE BP86/SVP
REM Name: Pyrene, C16H10
RESI pyr
REM HFIX 43 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10
SADI C1 C2 C2 C3 C3 C3A C3A C4 C4 C5 C5 C5A C5A C6 C6 C7 C7 C8 C8 C8A C8A C9 =
  C9 C10 C10 C10A C10A C1 C10A C10B C10B C3A C10B C10C C10C C5A C10C C8A
SADI 0.04 C1 C3 C1 C10B C3A C2 C3A C10A C3 C10B C2 C10A C4 C5A C4 C10B C10C C5 C5 C3A =
  C3A C10C C5A C10B C5A C7 C5A C8A C7 C8A C6 C8 C6 C10C C8 C10C C9 C10A C9 C10C =
  C10A C10C C10 C10B C8A C10B C8A C10
SIMU C1 > C10c
RIGU C1 > C10c
FLAT C1 > C10c
FRAG 17  50.000   50.000   50.000   90.000   90.000   90.000
C1    1     0.024373    -0.057045    -0.000000   11.00   0.04
C2    1    -0.000000    -0.070962     0.000000   11.00   0.04
C3    1    -0.024373    -0.057045     0.000000   11.00   0.04
C3A   1    -0.024903    -0.028751     0.000000   11.00   0.04
C4    1    -0.049528    -0.013755    -0.000000   11.00   0.04
C5    1    -0.049528     0.013755    -0.000000   11.00   0.04
C5A   1    -0.024903     0.028751    -0.000000   11.00   0.04
C6    1    -0.024373     0.057045    -0.000000   11.00   0.04
C7    1    -0.000000     0.070962    -0.000000   11.00   0.04
C8    1     0.024373     0.057045     0.000000   11.00   0.04
C8A   1     0.024903     0.028751     0.000000   11.00   0.04
C9    1     0.049528     0.013755     0.000000   11.00   0.04
C10   1     0.049528    -0.013755    -0.000000   11.00   0.04
C10A  1     0.024903    -0.028751    -0.000000   11.00   0.04
C10B  1     0.000000    -0.014324     0.000000   11.00   0.04
C10C  1     0.000000     0.014324     0.000000   11.00   0.04
</Pyrene>



<Pentafl>
REM Src: CCDC CIMYOO
REM Name: Pentafluorophenyl, -C6F5
RESI pefl
REM HFIX 43 C1
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI C2 F1 C3 F2 C4 F3 C5 F4 C6 F5
SADI 0.04 C1 C3 C1 C5 C4 C2 C4 C6 C5 C3 C2 C6
SADI 0.04 C1 F1 F1 C3 C2 F2 F2 C4 C3 F3 F3 C5 C4 F4 F4 C6 C5 F5 F5 C1
FLAT F1 > C6
SIMU F1 > C6
RIGU F1 > C6
FRAG 17 12.3591 13.2804 14.0247 92.336 109.02 112.483
F1      4  0.232420  0.519680  0.127970  1.000000 0.05000
F2      4  0.281870  0.635370  0.309140  1.000000 0.05000
F3      4  0.384630  0.861310  0.343710  1.000000 0.05000
F4      4  0.435290  0.969060  0.192870  1.000000 0.05000
F5      4  0.398730  0.855870  0.014490  1.000000 0.05000
C1      1  0.312750  0.682410  0.063350  1.000000 0.05000
C2      1  0.286300  0.631100  0.142270  1.000000 0.05000
C3      1  0.309830  0.689190  0.236140  1.000000 0.05000
C4      1  0.360510  0.803350  0.253230  1.000000 0.05000
C5      1  0.387970  0.857620  0.177000  1.000000 0.05000
C6      1  0.365880  0.798100  0.084840  1.000000 0.05000
</Pentafl>


<hfipO>
REM Src: Turbomole, B3LYP/def2-TZVPP
rem Name: Hexafluoroisopropanol, hfip, C3H2F6O
RESI HFIP
REM HFIX 13 C1
SADI C2 F1 C2 F2 C2 F3  C3 F4 C3 F5 C3 F6
SADI C1 C2 C1 C3
SADI 0.02 O1 C1
SADI 0.02 C2 C3
SADI O1 C2 O1 C3
SADI 0.04 C1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6
SIMU O1 > F6
RIGU O1 > F6
FRAG 17 1  1  1  90  90  90
O1    1      1.56146       -0.98947        0.00000
C1    2      0.30418       -0.62025        0.00000
C2    2     -0.07823        0.19052        1.26375
C3    3     -0.07823        0.19052       -1.26375
F1    3      0.15328       -0.54900        2.36570
F2    3     -1.39094        0.54896        1.34009
F3    3      0.62402        1.32758        1.41073
F4    3      0.15328       -0.54900       -2.36570
F5    3      0.62402        1.32758       -1.41073
F6    3     -1.39094        0.54896       -1.34009
</hfipO>

<OCH2CF3>
rem Src: TURBOMOLE V6.0  B-P86/def-SV(P)
rem Name: Trifluoroethanol, OCH2CF3-
RESI OCCF
REM HFIX 23 C1
SADI 0.02 O1 C1
SADI 0.02 C1 C2
DANG 2.415 O1 C2
SADI F1 C2 F2 C2 F3 C2
SADI 0.04 F1 F2 F2 F3 F3 F1
SADI 0.04 F1 C1 F2 C1 F3 C1
SIMU O1 > F3
RIGU O1 > F3
FRAG 17  1  1  1  90  90  90
O1   2      -0.75623        1.65208       -0.33478
C1   1      -2.10507        1.91209       -0.42225
C2   1      -2.58835        1.99186       -1.87166
F1   3      -1.95714        2.96525       -2.57811
F2   3      -3.92641        2.28171       -1.91217
F3   3      -2.41301        0.83156       -2.54596
</OCH2CF3>


<Ethanol>
REM Src: Turbomole, B3LYP/def2-TZVPP
rem Name: Ethanol, C2H6O
RESI ETH
REM HFIX 23 C1
REM HFIX 137 C2
SADI 0.02 C1 C2
SADI 0.02 C1 O1
SADI 0.04 C2 O1
SIMU O1 > C2
RIGU O1 > C2
FRAG 17  1  1  1  90  90  90
O1   2   -0.97071       -1.14465        0.00000
C1   1   -0.50625        0.20248        0.00000
C2   1    1.00302        0.15990        0.00000
</Ethanol>

<pyridine>
rem Name: Pyridine, C5H5N
rem Src: CCDC EPEXED
REM HFIX 43 C1 > C5
RESI PYRI
SADI N1 C1 N1 C5
SADI C1 C2 C2 C3 C3 C4 C4 C5
SADI 0.04 N1 C4 N1 C2
SADI 0.04 C3 C5 C3 C1 C4 C2 C5 C1
FLAT N1 > C5
SIMU N1 > C5
RIGU N1 > C5
FRAG 17 15.039 12.809 14.218 90 90 90
N1      3  0.125940  0.725600  0.985470  1.000000 0.05000
C1      1  0.110960  0.633200  0.946190  1.000000 0.05000
C2      1  0.105800  0.616000  0.850650  1.000000 0.05000
C3      1  0.117900  0.698900  0.791270  1.000000 0.05000
C4      1  0.132850  0.795200  0.829330  1.000000 0.05000
C5      1  0.136070  0.805400  0.926080  1.000000 0.05000
</pyridine>


<propane>
rem Name: Propane, C3H8
REM Src: CCDC 103186
REM HFIX 137 C1 C3
REM HFIX 23 C2
RESI PROP
SADI C1 C2 C2 C3
DANG 2.540 C1 C3
SIMU C1 > C3
RIGU C1 > C3
FRAG 17 4.148 12.612 6.977 90 91.28 90
C1      1  0.217300  0.948250  0.219960  1.000000 0.05000
C2      1  0.308500  0.875410  0.388090  1.000000 0.05000
C3      1  0.230600  0.759140  0.344940  1.000000 0.05000
</propane>

<butane>
rem Name: n-Butane, C4H10
rem Src: CCDC DUCKOB04
REM HFIX 137 C1 C4
REM HFIX 23 C2 C3
RESI BUTA
SIMU C1 > C4
RIGU C1 > C4
SADI C1 C2 C2 C3 C3 C4
SADI 0.04 C1 C3 C2 C4
FRAG 17 1 1 1 90 90 90
C1    6     -0.29412    1.30272    3.35601
C2    6      0.54825    0.35082    4.18401
C3    6      1.57993   -0.35082    3.40534
C4    6      2.42231   -1.30272    4.23334
</butane>

<pentane>
REM Src: CCDC 102188
REM Name: n-Pentane, C5H12
RESI PEN
REM HFIX 137 C1 C5
REM HFIX 23 C2 C3 C4
SADI C1 C2 C2 C3 C3 C4 C4 C5
SADI 0.04 C1 C3 C3 C5 C2 C4
SIMU C1 > C5
RIGU C1 > C5
FRAG 17  4.1357 9.025 14.816 90 90 90
C1    1   0.196000   0.368860   0.087800   1.00000   0.05000
C2    1   0.094100   0.461660   0.168320   1.00000   0.05000
C3    1   0.000000   0.369650   0.250000   0.50000   0.05000
C4    1  -0.094100   0.461660   0.331680   1.00000   0.05000
C5    1  -0.196000   0.368860   0.412200   1.00000   0.05000
</pentane>

<pentb>
rem Name: n-Pentane, (bent), C5H12
rem Src: CCDC EJIYIG
REM HFIX 137 C1 C5
REM HFIX 23 C2 C3 C4
RESI PENB
SADI 0.03 C1 C2 C2 C3 C3 C4 C4 C5
SADI 0.04 C1 C3 C3 C5 C2 C4
SIMU C1 > C5
RIGU C1 > C5
FRAG 17 1 1 1 90 90 90
C1    6     17.51407   11.01932    0.35210
C2    6     17.30845   12.37502   -0.27194
C3    6     15.86528   12.81662   -0.44956
C4    6     15.06564   13.15665    0.71835
C5    6     13.61296   13.64093    0.30494
</pentb>


<Hexane>
REM Src: CCDC 103189
REM Name: n-Hexane, C6H14
RESI HEX
REM HFIX 137 C1 C6
REM HFIX 23 C2 > C5
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
SADI 0.04 C1 C3 C3 C5 C2 C4 C4 C6
SIMU C1 > C6
RIGU C1 > C6
FRAG 17 4.1309 4.6963 8.539 83.4 87.265 75.172
C1    1   0.223300   0.731400   0.152630   1.00000   0.05000
C2    1   0.371900   0.492880   0.283660   1.00000   0.05000
C3    1   0.427500   0.618430   0.433610   1.00000   0.05000
C4    1   0.572500   0.381570   0.566390   1.00000   0.05000
C5    1   0.628100   0.507120   0.716340   1.00000   0.05000
C6    1   0.776700   0.268600   0.847370   1.00000   0.05000
</Hexane>


<Heptane>
REM Src: CCDC 103190
REM Name: n-Heptane, C7H16
RESI HEPT
REM HFIX 137 C1 C7
REM HFIX 23 C2 > C6
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7
SADI C1 C3 C3 C5 C2 C4 C4 C6 C5 C7
SIMU C1 > C7
RIGU C1 > C7
FRAG 17 4.116 4.686 20.348 78.11 81.79 74.25
C1      1  1.160300  0.293000  0.427980  1.000000 0.05000
C2      1  1.128400  0.175600  0.365640  1.000000 0.05000
C3      1  1.010900  0.427100  0.306980  1.000000 0.05000
C4      1  0.977700  0.314500  0.243990  1.000000 0.05000
C5      1  0.857800  0.566400  0.185820  1.000000 0.05000
C6      1  0.826000  0.455900  0.122430  1.000000 0.05000
C7      1  0.700000  0.710200  0.065280  1.000000 0.05000
</Heptane>


<Octane>
REM Name: n-Octane, C8H18
REM Src: CCDC 103191
RESI OCT1
REM HFIX 137 C1 C8
REM HFIX 23 C2 > C7
SADI C1 C2  C2 C3  C3 C4  C4 C5  C5 C6  C6 C7  C7 C8
SADI 0.04 C1 C3  C3 C5  C5 C7  C2 C4  C4 C6  C6 C8
SIMU C1 > C8
RIGU C1 > C8
FRAG  17  4.1947 4.7518 10.998 85.11 83.77 74.26
C1    1   0.800900   0.253400   0.879350   1.00000   0.05000
C2    1   0.673400   0.479200   0.777760   1.00000   0.05000
C3    1   0.640600   0.343900   0.661230   1.00000   0.05000
C4    1   0.516400   0.567900   0.558310   1.00000   0.05000
C5    1   0.483600   0.432100   0.441690   1.00000   0.05000
C6    1   0.359400   0.656100   0.338770   1.00000   0.05000
C7    1   0.326600   0.520800   0.222240   1.00000   0.05000
C8    1   0.199100   0.746600   0.120650   1.00000   0.05000
</Octane>


<Nonane>
REM Name: n-Nonane, C9H20
rem Src: CCDC 103192
RESI OCT1
REM HFIX 137 C1 C9
REM HFIX 23 C2 > C8
SADI C1 C2  C2 C3  C3 C4  C4 C5  C5 C6  C6 C7  C7 C8  C8 C9
SADI 0.04 C1 C3  C3 C5  C5 C7 C7 C9  C2 C4  C4 C6  C6 C8
SIMU C1 > C9
RIGU C1 > C9
FRAG  17  4.118 4.674 24.693 86.27 87.8 74.52
C1      1  0.621800  0.718400  0.057990  1.000000 0.05000
C2      1  0.552600  0.536300  0.108040  1.000000 0.05000
C3      1  0.405900  0.726000  0.155410  1.000000 0.05000
C4      1  0.332500  0.548500  0.205990  1.000000 0.05000
C5      1  0.186600  0.740500  0.253100  1.000000 0.05000
C6      1  0.113700  0.564100  0.303890  1.000000 0.05000
C7      1 -0.035300  0.757000  0.350670  1.000000 0.05000
C8      1 -0.106700  0.581700  0.401510  1.000000 0.05000
C9      1 -0.262100  0.777900  0.447520  1.000000 0.05000
</Nonane>

<Eicosan>
REM Name: n-Eicosan, C20H42
REM Src: Nils Trapp, ETH Zurich
RESI EICO
REM HFIX 137 C1 C20
REM HFIX 23 C2 > C19
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 =
     C12 C13 C13 C14 C14 C15 C15 C16 C16 C17 C17 C18 C18 C19 C19 C20
SADI 0.04 C1 C3 C3 C5 C5 C7 C7 C9 C9 C11 C11 C13 C13 C15 C15 C17 C17 C19 =
     C2 C4 C4 C6 C6 C8 C8 C10 C10 C12 C12 C14 C14 C16 C16 C18 C18 C20
FRAG 17 4.1322 4.6758 25.5064 90.389 94.221 104.848
C1    1   0.793376   0.770452   0.050860  11.00000   0.02592
C2    1   0.667420   0.563458   0.095492  11.00000   0.02178
C3    1   0.624318   0.729687   0.145104  11.00000   0.01890
C4    1   0.506644   0.525671   0.190378  11.00000   0.01828
C5    1   0.459880   0.692521   0.239832  11.00000   0.01752
C6    1   0.345768   0.489312   0.285426  11.00000   0.01846
C7    1   0.298215   0.656001   0.334775  11.00000   0.01775
C8    1   0.185683   0.453073   0.380380  11.00000   0.01721
C9    1   0.136547   0.619755   0.429680  11.00000   0.01758
C10   1   0.024541   0.416618   0.475374  11.00000   0.01755
C11   1  -0.024541   0.583382   0.524626  11.00000   0.01755
C12   1  -0.136547   0.380245   0.570320  11.00000   0.01758
C13   1  -0.185683   0.546927   0.619620  11.00000   0.01721
C14   1  -0.298215   0.343999   0.665225  11.00000   0.01775
C15   1  -0.345768   0.510688   0.714574  11.00000   0.01846
C16   1  -0.459880   0.307479   0.760168  11.00000   0.01752
C17   1  -0.506644   0.474329   0.809622  11.00000   0.01828
C18   1  -0.624318   0.270313   0.854896  11.00000   0.01890
C19   1  -0.667420   0.436542   0.904508  11.00000   0.02178
C20   1  -0.793376   0.229548   0.949140  11.00000   0.02592
</Eicosan>


<THF>
rem Src: Gaussian 03 B3LYP/6-311++G(d,p) Opt
Rem Name: Tetrahydrofurane, thf, C4H8O
RESI THF
REM HFIX 23 C1 > C4
SADI 0.02  C1 C2  C2 C3  C3 C4
SADI 0.02  O1 C1  O1 C4
SADI 0.04  O1 C2  O1 C3
SADI 0.04  C2 C4  C1 C3
SIMU O1 > C4
RIGU O1 > C4
FRAG 17 1  1  1  90  90  90
O1    8      -0.000002   -1.251859   -0.000006
C1    6      -1.169782   -0.428968   -0.130825
C2    6      -0.734164    0.995903    0.225049
C3    6       0.734171    0.995898   -0.225052
C4    6       1.169778   -0.428974    0.130832
</THF>



<12-dichlorobenz>
rem Src: CCDC PUCJIH
REM Name: 1,2-Dichlorobenzene, C6H4Cl2
RESI ClBE
REM HFIX 43 C3 C4 C5 C6
SADI 0.02 C1 Cl1 C2 Cl2
SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C3 C1 C5 C4 C2 C4 C6 C2 C6 C3 C5
SADI 0.04  Cl1 C6 Cl1 C2 Cl2 C1 Cl2 C3
FLAT Cl1 > C6
SIMU Cl1 > C6
RIGU Cl1 > C6
FRAG 17 18.3121 11.9556 21.0933 90 110.907 90
Cl1     5  0.821120  0.209100  0.256820  1.000000 0.05000
Cl2     5  0.785490 -0.034180  0.298930  1.000000 0.05000
C1      1  0.774230  0.109800  0.196550  1.000000 0.05000
C2      1  0.758320  0.004500  0.214590  1.000000 0.05000
C3      1  0.720900 -0.073500  0.164770  1.000000 0.05000
C4      1  0.700250 -0.045200  0.097170  1.000000 0.05000
C5      1  0.716920  0.060200  0.079560  1.000000 0.05000
C6      1  0.753340  0.138300  0.129000  1.000000 0.05000
</12-dichlorobenz>


<12-Difluorobenz>
rem Name: 1,2-Difluorobenzene, C6H4F2
rem Src: Gaussian 03 B3LYP/6-31+G(d,p) Opt
RESI FBEN
REM HFIX 43 C3 C4 C5 C6
SADI 0.02  C1 F1  C2 F2
SADI 0.02  C1 C6  C5 C6  C1 C2  C4 C5  C3 C4  C2 C3
SADI 0.04  C1 F2  C3 F2  C2 F1  C6 F1
SADI 0.04  C4 C6  C3 C5  C2 C4  C1 C3  C2 C6  C1 C5
FLAT C1 > F2
SIMU C1 > F2
RIGU C1 > F2
FRAG 17 1 1 1 90 90 90
C1     6     0.533697    0.696785   -0.000001
C2     6     0.533729   -0.696788    0.000000
C3     6    -0.661804   -1.403751    0.000000
C4     6    -1.869488   -0.698847    0.000000
C5     6    -1.869518    0.698801    0.000000
C6     6    -0.661846    1.403734    0.000000
F1     9     1.713672    1.355435    0.000000
F2     9     1.713722   -1.355385    0.000000
</12-Difluorobenz>


<Napht>
rem Src: CCDC NAPHTA26
REM Name: Naphthalene, C10H8
RESI NAPH
REM HFIX 43 C1 > C4 C5 > C8
SADI 0.02 C1 C2  C2 C3  C3 C4  C4 C4A  C1 C8A  C4A C5  C5 C6  C6 C7  C8 C8A =
     C7 C8 C4A C8A
SADI 0.04 C5 C7  C4A C6  C6 C8  C4 C5  C7 C8A  C3 C4A  C2 C4  C1 C8  C1 C3 =
     C2 C8A
SADI 0.04 C1 C4A  C4 C8A C5 C8A  C4A C8
FLAT C1 > C8a
SIMU C1 > C8a
RIGU C1 > C8a
FRAG 17 8.1125 5.9398 8.649 90 124.472 90
C1    1   0.076670   0.251940  -0.075630   1.00000   0.05000
C2    1   0.013470   0.190770  -0.254470   1.00000   0.05000
C3    1  -0.082520  -0.019250  -0.328940   1.00000   0.05000
C4    1  -0.112930  -0.163550  -0.222850   1.00000   0.05000
C4A   1  -0.048140  -0.105520  -0.037400   1.00000   0.05000
C5    1  -0.076670  -0.251940   0.075630   1.00000   0.05000
C6    1  -0.013470  -0.190770   0.254470   1.00000   0.05000
C7    1   0.082520   0.019250   0.328940   1.00000   0.05000
C8    1   0.112930   0.163550   0.222850   1.00000   0.05000
C8A   1   0.048140   0.105520   0.037400   1.00000   0.05000
</Napht>


<Acetonitrile>
rem Src: CCDC CISDOZ
rem Name: Acetonitrile, NMe, C2H3N
REM HFIX 137 C2
RESI MeCN
DFIX 1.137 0.01 C1 N1
DFIX 1.456 0.01 C1 C2
DFIX 2.593 0.02 C2 N1
SIMU N1 > C2
RIGU N1 > C2
FRAG 17 7.7312 11.868 23.69 90 90 90
N1     3  0.369100  0.221800  0.020510  1.000000 0.05000
C1     1  0.260300  0.183900  0.046650  1.000000 0.05000
C2     1  0.119500  0.135000  0.079280  1.000000 0.05000
</Acetonitrile>


<NSiMe3>
rem Src: Daniel Kratzert, Freiburg
REM Name: Trimethylsilyl-N, C3H10OSi, N-TMS
RESI NSI
REM HFIX 137 C1 C2 C3
SADI Si1 C1 Si1 C2 Si1 C3
SADI 0.03 C1 C2 C2 C3 C3 C1
SADI 0.04 N1 C1 N1 C2 N1 C3
SIMU N1 > C3
RIGU N1 > C3
FRAG 17 21.7069   9.2762  16.9850  90.000 110.554  90.000
N1    3    0.142398    0.343635    0.192072
SI1   4    0.088953    0.293670    0.244601
C1    1    0.092822    0.420803    0.331026
C2    1    0.110847    0.109215    0.288825
C3    1    0.001505    0.299282    0.171842
</NSiMe3>



<Hexa>
rem Src: Daniel Kratzert, Freiburg
REM Name: Hexamethyldisilazane, C6H19NSi2
RESI HEXA
REM HFIX 137 C1 C2 C3 C4 C5 C6
SADI N1 Si1 N1 Si2
SADI Si1 C1 Si1 C2 Si1 C3  Si2 C4 Si2 C5 Si2 C6
SADI 0.04 C1 C2 C2 C3 C3 C1  C4 C5 C5 C6 C6 C4
SADI 0.04 N1 C1 N1 C2 N1 C3  N1 C4 N1 C5 N1 C6
SADI 0.04 Si1 Si2
SIMU N1 > C6
RIGU N1 > C6
FRAG 17 21.7069   9.2762  16.9850  90.000 110.554  90.000
N1    3    0.142398    0.343635    0.192072
SI1   4    0.088953    0.293670    0.244601
C1    1    0.092822    0.420803    0.331026
C2    1    0.110847    0.109215    0.288825
C3    1    0.001505    0.299282    0.171842
SI2   4    0.136576    0.259830    0.096411
C4    1    0.114377    0.397578    0.011501
C5    1    0.071922    0.117330    0.061122
C6    1    0.214656    0.164146    0.107732
</Hexa>

<NMe4+>
REM Src: CCDC FOZROC
REM Name: Tetramethylammonium kation, Me4N+, C4H9N+
RESI META
REM HFIX 137 C1 C2 C3
SADI N1 C1  N1 C2 N1 C3 N1 C4
SADI 0.04 C1 C3  C1 C2  C1 C4  C2 C3  C2 C4  C3 C4
SIMU N1 > C4
RIGU N1 > C4
FRAG 17 12.917 12.917 9.3184 90 90 90
N1    5   0.000000   0.000000   0.000000   0.25000   0.05000
C1    1   0.094050   0.015600   0.092270   1.00000   0.05000
C2    1   0.015600  -0.094050  -0.092270   1.00000   0.05000
C3    1  -0.094050  -0.015600   0.092270   1.00000   0.05000
C4    1  -0.015600   0.094050  -0.092270   1.00000   0.05000
</NMe4+>


<NEt4+>
rem Src: CCDC ABENRE
rem Name: Tetraethylammonium, C8H20N+, NEt4+, et4N+
RESI NET4
REM HFIX 137 C2 C4 C6 C8
REM HFIX 23 C1 C3 C5 C7
SADI N1 C1 N1 C7 N1 C3 N1 C5
SADI C1 C2 C3 C4 C5 C6 C7 C8
SADI 0.04 C1 C3 C3 C5 C5 C7 C7 C1
SADI 0.08 C2 C4 C4 C6 C6 C8
SADI 0.04 N1 C2 N1 C4 N1 C6 N1 C8
SIMU N1 > C8
RIGU N1 > C8
rem Might be activated for more stability:
rem FLAT 0.2 N1 C3 C4 C7 C8
rem FLAT 0.2 N1 C1 C2 C5 C6
FRAG 17 16.41 13.81 16.91 90 90 90
N1    1  0.425700  0.261500  0.002100
C1    2  0.452600  0.154300 -0.002600
C2    2  0.435500  0.094100  0.073900
C3    2  0.333100  0.265000  0.017800
C4    2  0.280700  0.211700 -0.041200
C5    2  0.448800  0.305400 -0.078300
C6    2  0.425700  0.413400 -0.084300
C7    2  0.464300  0.310400  0.072100
C8    2  0.554900  0.316400  0.069100
</NEt4+>

<NBt4+>
REM Name: Tetrabuthylammonium, C16H36N+, Nbt4+, bt4N+
REM Src: John Bacsa, Emory
REM HFIX 137 C13 C14 C15 C16
REM HFIX 23 C1 > C12
SADI  0.02 N1 C1 N1 C2 N1 C3 N1 C4
SADI  0.02 C1 C5 C5 C9 C9 C13 C4 C8 C8 C12 C12 C16 C3 C7 C7 C11 C11 C15 C2 C6 =
  C6 C10 C10 C14
SADI  0.04 C1 C9 C5 C13 C4 C12 C8 C16 C3 C11 C7 C15 C2 C10 C6 C14
SADI  0.04 C1 C4 C4 C3 C3 C2
SIMU  N1 > C16
RIGU  N1 > C16
RESI NBT4
FRAG 17 1 1 1 90 90 90
N1    1    3.0343   7.5668  12.3546
C1    1    2.2297   6.6612  11.4381
C2    1    3.9419   8.4833  11.5563
C3    1    3.8391   6.6612  13.2711
C4    1    2.1269   8.4833  13.1528
C5    1    1.2766   7.3780  10.5002
C6    1    5.0591   7.8328  10.7596
C7    1    4.7920   7.3780  14.2090
C8    1    1.0095   7.8328  13.9496
C9    1    0.5204   6.3513   9.6638
C10   1    5.8359   8.9170  10.0174
C11   1    5.5483   6.3513  15.0454
C12   1    0.2328   8.9170  14.6918
C13   1   -0.3417   6.9502   8.6069
C14   1    6.9845   8.3986   9.2173
C15   1    6.4104   6.9502  16.1023
C16   1   -0.9158   8.3986  15.4920
</NBt4+>


<Supersilyle>
rem Name: Tris(trimethylsilyl)silane, [(CH3)3Si]3Si, Supersilyle
rem Src: CCDC CEYMID
RESI SUP
REM HFIX 137 C1 > C9
SADI Si1 C1 Si1 C2 Si1 C3 Si2 C4 Si2 C5 Si2 C6 Si3 C7 Si3 C8 Si3 C9
SADI Si1 Si4  Si2 Si4 Si3 Si4
SADI 0.04 Si4 C1 Si4 C2 Si4 C3 Si4 C4 Si4 C5 Si4 C6 Si4 C7 Si4 C8 Si4 C9
SADI Si1 Si2  Si2 Si3 Si3 Si1
SADI 0.04 C1 C2 C2 C3 C3 C1 C4 C5 C5 C6 C6 C4 C7 C8 C8 C9 C9 C7
SIMU Si1 > C9
RIGU Si1 > C9
FRAG 17 10.13 17.035 27.695 90 109.02 90
Si1     4  0.499980  0.937620  0.866250
Si2     4  0.803660  0.958810  0.814020
Si3     4  0.500160  0.817460  0.749120
Si4     4  0.644260  0.868600  0.828450
O1      3  0.733080  0.802570  0.872160
C1      1  0.420800  0.867310  0.901230
C2      1  0.603900  1.012600  0.912580
C3      1  0.353800  0.989600  0.816870
C4      1  0.943500  0.982090  0.875480
C5      1  0.711700  1.052070  0.786890
C6      1  0.891800  0.918930  0.768910
C7      1  0.455000  0.902150  0.703630
C8      1  0.580900  0.741030  0.718230
C9      1  0.337300  0.772640  0.755910
</Supersilyle>


<Cp>
REM Src: Gaussian 03 B3LYP/6-31+G(d,p) Opt
REM Name: Cyclopentadienyl, [C5H5]-, Cp
RESI CP
REM HFIX 43 C1 > C5
REM HFIX 13 C1 > C5
SADI 0.02  C2 C3  C1 C2  C3 C4  C1 C5  C4 C5
SADI 0.04  C3 C5  C2 C4  C1 C4  C1 C3  C2 C5
FLAT C1 > C5
SIMU C1 > C5
RIGU C1 > C5
FRAG 17  1  1  1  90  90  90
C1   1   -0.680944    0.995938  -0.000002
C2   1    0.736784    0.955370   0.000001
C3   1    1.136318   -0.405495   0.000000
C4   1   -0.034498   -1.205965   0.000000
C5   1   -1.157659   -0.339847   0.000001
</Cp>


<Cpstar>
REM Name: Pentamethylcyclopentadienyl, Cp*, [C5Me5]-
REM Src: Gaussian 03 B3LYP/6-31G(d,p) Opt
RESI CPST
REM HFIX 137 C6 C7 C8 C9 C10
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C1
SADI 0.04 C1 C3  C2 C4  C3 C5  C5 C2  C1 C4
SADI C1 C10 C2 C9 C3 C8 C4 C7 C5 C6
SADI 0.04 C10 C2 C10 C5 C9 C1 C9 C3 C8 C2 C8 C4 =
 C7 C3 C7 C5 C6 C4 C6 C1
FLAT C1 > C10
SIMU C1 > C10
RIGU C1 > C10
FRAG 17  1  1  1  90  90  90
C1     6    -1.060600   -0.571473   -0.002912
C2     6     0.215982   -1.186741    0.001368
C3     6     1.197057   -0.162068   -0.000321
C4     6     0.524440    1.088178    0.004475
C5     6    -0.871368    0.833295    0.000684
C6     6    -1.960201    1.871332    0.002844
C7     6     1.180461    2.442921   -0.013978
C8     6     2.688028   -0.370618    0.017599
C9     6     0.475656   -2.669197   -0.016235
C10    6    -2.388757   -1.277095    0.008582
</Cpstar>



<TIP>
REM Name: 2,4,6-Triisopropylphenyl, TIP, C15H25
rem Src: Turbomole, B3LYP/def2-TZVPP
REM HFIX 137 C8 C9 C11 C12 C14 C15
REM HFIX 13 C7 C10 C13
REM HFIX 43 C3 C5
REM HFIX 43 C1
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C3 C3 C5 C5 C1 C2 C4 C4 C6 C6 C2
SADI C2 C10 C4 C13 C6 C7
SADI C7 C8 C7 C9 C10 C11 C10 C12 C13 C14 C13 C15
SADI 0.04 C8 C9 C11 C12 C14 C15
SADI 0.04 C6 C8 C6 C9 C2 C11 C2 C12 C4 C14 C4 C15
SADI 0.04 C3 C13 C5 C13 C1 C7 C5 C7 C1 C10 C3 C10
FLAT C1 > C6 C7 C10 C13
SIMU C1 > C15
RIGU C1 > C15
RESI TIP2
FRAG  17  1  1  1  90  90  90
C1   1    1.1050  -1.1645   0.0000
C2   1   -0.2120  -1.6193   0.0000
C3   1   -1.2357  -0.6703   0.0000
C4   1   -0.9671   0.6972   0.0000
C5   1    0.3656   1.1132   0.0000
C6   1    1.4154   0.1964   0.0000
C7   1    2.8660   0.6516   0.0000
C8   1    3.2215   1.4460   1.2661
C9   1    3.2215   1.4460  -1.2661
C10  1   -0.5117  -3.1095   0.0000
C11  1   -1.2646  -3.5463   1.2660
C12  1   -1.2646  -3.5463  -1.2660
C13  1   -2.1081   1.7022   0.0000
C14  1   -2.1106   2.5726   1.2661
C15  1   -2.1106   2.5726  -1.2661
</TIP>



<OC(CF3)3>
rem Name: Nonafluoro-tert-butoxy, [(CF3)3CO]-
rem Src: TURBOMOLE V6.0  B-P86/def-SV(P)
RESI CCF3
SADI 0.02 C1 C2 C1 C3 C1 C4
SADI 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI 0.04 C2 C3 C3 C4 C2 C4
SADI 0.04 O1 C2 O1 C3 O1 C4
SADI 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI 0.02 O1 C1
SADI 0.04 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU O1 > F9
RIGU O1 > F9
FRAG 17  1  1  1  90  90  90
O1   -8      -0.01453        1.66590        0.10966
C1   -6      -0.00146        0.26814        0.06351
C2   -6      -1.13341       -0.23247       -0.90730
F1   -9      -2.34661       -0.11273       -0.34544
F2   -9      -0.96254       -1.50665       -1.29080
F3   -9      -1.12263        0.55028       -2.01763
C3   -6       1.40566       -0.23179       -0.43131
F4   -9       2.38529        0.42340        0.20561
F5   -9       1.53256        0.03843       -1.75538
F6   -9       1.57833       -1.55153       -0.25035
C4   -6      -0.27813       -0.21605        1.52795
F7   -9       0.80602       -0.03759        2.30431
F8   -9      -0.58910       -1.52859        1.53460
F9   -9      -1.29323        0.46963        2.06735
</OC(CF3)3>


<PF6>
rem Name: Hexafluorophosphate, PF6
rem Src: Gaussian 03 B3LYP/6-311+G(d,p) Opt
RESI PF6
SADI P1 F1 P1 F2 P1 F3 P1 F4 P1 F5 P1 F6
SADI 0.04 F1 F2  F1 F4  F1 F5  F1 F6  F3 F2  F3 F4  F3 F5  F3 F6
SADI 0.05 F1 F3 F2 F4 F6 F5
SIMU P1 > F6
RIGU P1 > F6
FRAG 17 1  1  1  90  90  90
P1      6    0.000040    0.000000   -0.000058
F1      5   -1.572128    0.474789    0.110335
F2      5   -0.127880   -0.042017   -1.640210
F3      5    1.572201   -0.474868   -0.110339
F4      5    0.127809    0.042044    1.640306
F5      5    0.470393    1.575477   -0.077012
F6      5   -0.470461   -1.575424    0.077017
</PF6>

<mimme>
REM Src: Gaussian03 b3lyp/6-31+G(d), Ilia A. Guzei
REM Name: (1-methyl-1H-imidazol-2-yl)methanol, C5H8N2O
RESI MIM
REM HFIX 43 C5 C6
REM HFIX 137 C8
REM HFIX 147 O1
DFIX 1.3721  C6   C5
DFIX 1.3847  C6   N7
DFIX 1.5058  C3   C2
DFIX 1.3165  C3   N4
DFIX 1.3774  C3   N7
DFIX 1.4155  O1   C2
DFIX 1.3771  C5   N4
DFIX 1.4552  C8   N7
DANG 2.3810  O1   C3
DANG 2.5206  C2   N4
DANG 2.5215  C2   N7
DANG 2.1460  C3   C5
DANG 2.2131  C3   C6
DANG 2.5504  C3   C8
DANG 2.2295  N4   N7
DANG 2.2596  N4   C6
DANG 2.1965  C5   N7
DANG 2.5204  C6   C8
FLAT O1 > C8
SIMU O1 > C8
RIGU O1 > C8
FRAG 17 1 1 1 90 90 90
O1 8    0.000000  0.000000  0.000000
C2 6    0.000000  1.415461  0.000000
C3 6    1.358331  1.909397 -0.422586
N4 7    2.394752  1.164514 -0.745023
C5 6    3.402934  2.048559 -1.058675
C6 6    2.968311  3.342914 -0.923461
N7 7    1.648917  3.252748 -0.512989
C8 6    0.777670  4.386313 -0.241938
</mimme>


<BF4>
REM Src: TURBOMOLE V6.0  B-P86/def-SV(P)
REM Name: Tetrafluoroborate, [BF4]-
RESI BF4
SIMU B1 > F4
RIGU B1 > F4
SADI 0.02 B1 F1 B1 F2 B1 F3 B1 F4
SADI 0.04 F1 F2  F2 F3  F3 F4  F4 F1  F2 F4  F1 F3
FRAG 17 1 1 1 90 90 90
B1    5     0.000   0.000   0.000
F1    9     0.819   0.819   0.819
F2    9    -0.819   0.819  -0.819
F3    9     0.819  -0.819  -0.819
F4    9    -0.819  -0.819   0.819
</BF4>

<TFA>
REM Name: Trifluoroacetic acid, C2H1F3O2, TFA
REM Src: CCDC AMTFAC01
RESI TFA
SADI C2 F1 C2 F2 C2 F3
SADI 0.04 C1 F1 C1 F2 C1 F3
SADI 0.04 F1 F2 F2 F3 F3 F1
SADI 0.02 C1 C2
SADI 0.02 C1 O2 C1 O1
SADI 0.04 O2 C2
SADI 0.04 O2 C2
SADI 0.04 O1 O2
FLAT C1 C2 O1 O2
RIGU F1 > C2
SIMU F1 > C2
FRAG 17 4.755 8.0745 12.5668 90 100.885 90
F1      5  0.673490  0.518550  0.156850  1.000000 0.05000
F2      5  0.262950  0.421390  0.079490  1.000000 0.05000
F3      5  0.444620  0.353760  0.244190  1.000000 0.05000
O1      4  0.596440  0.197870  0.009240  1.000000 0.05000
O2      4  0.860010  0.174920  0.176940  1.000000 0.05000
C1      1  0.668670  0.235820  0.106640  1.000000 0.05000
C2      1  0.507410  0.383120  0.146240  1.000000 0.05000
</TFA>


<mquinolinol>
REM Src: CCDC COLWOQ
REM Name: 2-Methyl-8-quinolinol, C10H9NO
RESI MQUI
REM HFIX 43 C2 C3 C4 C7 C8
REM HFIX 137 C10
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C5 C7 C7 C8 C8 C9
SADI N1 C6 N1 C9
SADI 0.02 C9 C10
SADI 0.04 C1 O1
SADI 0.04 C1 C3 C1 C5 C2 C6 C3 C5 C2 C4 C4 C6 C6 C7 C7 C9 C5 C8 C6 C9
SADI 0.04 C10 C8
SADI 0.04 C1 O1 C6 O1
SADI 0.04 N1 C5 N1 C8
FLAT O1 > C10
SIMU O1 > C10
RIGU O1 > C10
FRAG 17 9.5851 13.5768 18.7779 90 102.559 90
O1      4  0.265370  0.556370  0.238240  1.000000 0.05000
N1      3  0.193660  0.410350  0.316010  1.000000 0.05000
C1      1  0.161710  0.574820  0.273060  1.000000 0.05000
C2      1  0.093110  0.664730  0.270240  1.000000 0.05000
C3      1 -0.017150  0.679130  0.307890  1.000000 0.05000
C4      1 -0.059840  0.605350  0.347710  1.000000 0.05000
C5      1  0.008470  0.512210  0.352120  1.000000 0.05000
C6      1  0.120040  0.497520  0.314840  1.000000 0.05000
C7      1 -0.028620  0.431060  0.390980  1.000000 0.05000
C8      1  0.041790  0.344210  0.390390  1.000000 0.05000
C9      1  0.154260  0.334900  0.352430  1.000000 0.05000
C10     1  0.229100  0.237830  0.354460  1.000000 0.05000
</mquinolinol>

<quinolinol>
REM Src: CCDC HXQUIN13
REM Name: 8-Hydroxyquinoline, C9H7NO
RESI QUIN
REM HFIX 43 C1 C2 C3 C5 C6 C7
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C4
SADI N1 C1 N1 C9
SADI 0.02 C8 O1
SADI 0.04 C1 C3 C1 C9 C2 C4 C3 C5 C3 C9 C4 C8 C9 C7 C6 C8 C4 C6 C5 C7 C5 C9
SADI 0.04 C9 O1 C7 O1
SADI 0.04 N1 C2 N1 C4
FLAT O1 > C9
SIMU O1 > C9
RIGU O1 > C9
FRAG 17 28.5644 24.9336 3.7782 90 90 90
O1      4  0.532600  0.066680  0.528000  1.000000 0.05000
N1      3  0.449700  0.033060  0.220200  1.000000 0.05000
C1      1  0.410410  0.018410  0.063200  1.000000 0.05000
C2      1  0.373800  0.054130 -0.020400  1.000000 0.05000
C3      1  0.378790  0.107350  0.061700  1.000000 0.05000
C4      1  0.420470  0.125270  0.225400  1.000000 0.05000
C5      1  0.428300  0.179510  0.321400  1.000000 0.05000
C6      1  0.469280  0.193660  0.484100  1.000000 0.05000
C7      1  0.504460  0.155390  0.553700  1.000000 0.05000
C8      1  0.498140  0.102470  0.460800  1.000000 0.05000
C9      1  0.455380  0.086120  0.297900  1.000000 0.05000
</quinolinol>


<Cyclohexane>
rem Src: Gaussian 03 B3LYP/6-31+G(d,p) Opt
rem Name: Cyclohexane, C6H12
REM HFIX 23 C1 > C6
RESI CYH
SADI C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI 0.04 C1 C5 C3 C5 C2 C6 C2 C4 C4 C6 C1 C3
SIMU C1 > C6
RIGU C1 > C6
FRAG 17 1 1 1 90 90 90
C1   1    1.077432    0.997227    0.229521
C2   1    1.402687   -0.434241   -0.229581
C3   1    0.325134   -1.431258    0.229507
C4   1   -1.077432   -0.997227   -0.229521
C5   1   -1.402687    0.434241    0.229581
C6   1   -0.325134    1.431258   -0.229507
</Cyclohexane>


<tBu-C>
rem Src: Gaussian 03 B3LYP/6-311G(d,p) Opt
rem Name: tert-Butyl-C
REM HFIX 137 C3 C4 C5
RESI CTBU
SADI C2 C3 C2 C4 C2 C5 C2 C1
SADI 0.04 C3 C4 C3 C5 C4 C5
SADI 0.04 C1 C3 C1 C4 C1 C5
SIMU C1 > C5
RIGU C1 > C5
FRAG 17 1 1 1 90 90 90
C1 1    0.078571   0.028684   -0.000002
C2 1   -1.461121   0.005441    0.000000
C3 1   -2.069261   1.420103    0.000003
C4 1   -1.964795  -0.733029    1.261728
C5 1   -1.964800  -0.733025   -1.261729
</tBu-C>


<tBu-O>
rem Src: CCDC DIRWEI
rem Name: Tert-butanol (or tert-butoxy)
RESI TBUO
REM HFIX 137 C2 C3 C4
SADI 0.02 O1 C1
SADI 0.04 O1 C2 O1 C3 O1 C4
SADI C1 C2 C1 C3 C1 C4
SADI 0.04 C2 C3 C3 C4 C4 C2
SIMU O1 > C4
RIGU O1 > C4
FRAG 17 9.4917 26.477 16.661 90 91.346 90
O1      4  0.041100  0.624300  0.275050  1.000000 0.05000
C1      1  0.108100  0.654940  0.211600  1.000000 0.05000
C2      1  0.121800  0.616810  0.143700  1.000000 0.05000
C3      1  0.251300  0.674840  0.238400  1.000000 0.05000
C4      1  0.006700  0.697110  0.187500  1.000000 0.05000
</tBu-O>


<tBu-N>
rem Src: Gaussian 03 B3LYP/6-31G(d,p) Opt
Rem Name: tert-butyl-N
RESI NTBU
REM HFIX 137 C2 C3 C4
SADI 0.02 N1 C1
SADI 0.04 N1 C2 N1 C3 N1 C4
SADI C1 C2 C1 C3 C1 C4
SADI 0.04 C2 C3 C3 C4 C4 C2
SIMU C1 > N1
RIGU C1 > N1
FRAG 17 1 1 1 90 90 90
C1     6      0.609978   -0.000038   -0.000063
C2     6      1.299796    1.243270   -0.598249
C3     6      1.300521   -1.241790   -0.600651
C4     6      0.803915   -0.001421    1.534683
N1     7     -0.823996   -0.000019   -0.415658
</tBu-N>


<DABCO>
rem Src: CCDC ISIHUN
REM Name: 1,4-Diazabicyclo[2.2.2]octane, DABCO
RESI DBCO
REM HFIX 23 C1 > C6
SADI N1 C1 N1 C3 N1 C5 N2 C2 N2 C4 N2 C6
SADI C1 C2 C3 C4 C5 C6
SADI 0.04 C1 C3 C3 C5 C1 C5 C2 C4 C2 C6 C4 C6
SADI 0.05 C1 C4 C2 C3 C4 C5 C3 C6 C1 C6 C2 C5
SADI 0.04 N1 N2
SIMU N1 > C6
RIGU N1 > C6
FRAG 17 6.8009 10.8442 11.3699 107.267 92.989 104.811
N1      3  0.403400  0.360300  0.267400  1.000000 0.05000
N2      3  0.078300  0.164500  0.238900  1.000000 0.05000
C1      1  0.380900  0.256400  0.144900  1.000000 0.05000
C2      1  0.182200  0.140500  0.127300  1.000000 0.05000
C3      1  0.416300  0.300000  0.366200  1.000000 0.05000
C4      1  0.222900  0.178800  0.347600  1.000000 0.05000
C5      1  0.219400  0.410400  0.273700  1.000000 0.05000
C6      1  0.022900  0.292500  0.259900  1.000000 0.05000
</DABCO>

<Water>
rem Src: pbe1pbe/6-311++G(3df,3pd), Ilia A. Guzei
REM Name: Water, H2O
RESI H2O
DFIX 0.9584 0.001 O1 H1 O1 H2
DFIX 1.5150 0.001 H1 H2
FRAG 17 1 1 1 90 90 90
O1  4  0.0000 0.0000 0.0000
H1  2  0.9584 0.0000 0.0000
H2  2 -0.2392 0.9281 0.0000
</Water>


<CHCl3>
rem Src: Turbomole, B3-LYP/def2-TZVPP
rem Name: Trichloromethane, Chloroform, CHCl3
RESI CCL3
REM HFIX 13 C1
SADI 0.02 C1 Cl1 C1 Cl2 C1 Cl3
SADI 0.04 Cl1 Cl2 Cl2 Cl3 Cl3 Cl1
RIGU C1 > Cl3
SIMU C1 > Cl3
FRAG  17  1  1  1  90  90  90
C1   1    0.0000000    0.0000000   -0.1028729
CL1  2   -0.8504219    1.4729739    0.4333292
CL2  2   -0.8504219   -1.4729739    0.4333292
CL3  2    1.7008437    0.0000000    0.4333292
</CHCl3>


<DMF>
rem Src: Gaussian 03 B3LYP/6-31+G(d,p) Opt
REM Name: N,N-dimethylformamide, C3H7NO, DMF
RESI DMF
REM HFIX 137 C2 C3
REM HFIX 43 C1
REM HFIX 147 O1
SADI 0.02 N1 C2 N1 C3
SADI 0.02 N1 C1
SADI 0.02 C1 O1
SADI 0.04 C2 C3
SADI 0.04 C1 C3
SADI 0.04 C1 C2
FLAT C1 > C3
SIMU C1 > C3
RIGU C1 > C3
FRAG 17 1 1 1  90  90  90
C1    3  -0.863532   -0.649442   -0.000019
O1    1  -1.956254   -0.096874    0.000055
N1    2   0.345872   -0.019536   -0.000195
C2    3   1.593728   -0.761897    0.000057
C3    3   0.421705    1.433650    0.000019
</DMF>


<Acetone>
rem Src: CCDC HIXHIF05
REM Name: Acetone, C3H6O
REM HFIX 137 C2 C3
RESI ACE
SADI 0.02 C1 C2 C1 C3
SADI 0.04 C2 O1 C3 O1
SADI 0.02 C1 O1
FLAT 0.05 O1 > C3
SIMU O1 > C3
RIGU O1 > C3
FRAG 17 6.3925 5.3424 10.733 90 90 90
O1    3   0.296100   0.183000   0.250000   0.50000   0.05000
C1    1   0.259300   0.404400   0.250000   0.50000   0.05000
C2    1   0.232000   0.550600   0.131290   1.00000   0.05000
C3    1   0.232000   0.550600   0.368710   1.00000   0.05000
</Acetone>


<Ethylac>
rem Src: Daniel Kratzert, Freiburg
rem Name: Ethyl acetate, C4H8O2
RESI ETAC
REM HFIX 137 C1 C4
REM HFIX 23 C2
SIMU O1 > C4
RIGU O1 > C4
FLAT O1 > C4
SADI C1 C2 C3 C4
SADI 0.02 O1 C2
SADI 0.02 O2 C2
SADI 0.02 O1 C3
SADI 0.02 C3 C4
SADI 0.02 C1 C2
SADI 0.04 O1 C1
SADI 0.04 C2 C3
SADI 0.04 O2 C1
SADI 0.04 O1 C4
FRAG 17  5.8537   7.9695  12.0007   79.267   75.914   71.054
O1    3    0.58485   0.99408   0.79649
O2    3    0.57498   1.01516   0.60906
C1    1    0.83056   1.15362   0.66512
C2    1    0.65200   1.04813   0.68557
C3    1    0.40932   0.89077   0.82575
C4    1    0.34314   0.86040   0.95545
</Ethylac>


<Triflate>
rem Src: Daniel Kratzert, Freiburg
rem Name: Trifluoromethanesulfonate, CF3SO3-, Triflate
RESI TRIF
SIMU C1 > O3
RIGU C1 > O3
SADI C1 F1 C1 F2 C1 F3
SADI 0.04 F1 F2 F2 F3 F3 F1
SADI 0.04 S1 F1 S1 F2 S1 F3
SADI S1 O1 S1 O2 S1 O3
SADI 0.04 O1 O2 O2 O3 O1 O3
SADI 0.04 C1 O1 C1 O2 C1 O3
SADI 0.02 C1 S1
FRAG 17  5.8537  7.9695  12.0007  79.267  75.914  71.054
C1    1    0.88571   0.50637   0.18685
F1    4    0.94881   0.65627   0.15170
F2    4    0.66156   0.53715   0.16645
F3    4    1.03940   0.38175   0.12271
S1    6    0.88987   0.43674   0.34015
O1    3    1.14297   0.40359   0.34715
O2    3    0.71954   0.58850   0.39393
O3    3    0.80703   0.27957   0.36326
</Triflate>


<N-Adamantane>
rem Name: Adamantane-N, C10H15N
rem Src: Daniel Kratzert, Freiburg
RESI NADA
REM HFIX 23 C2 C3 C4  C6 C8 C10
REM HFIX 13 C5 C7 C9
SADI N1 C2 N1 C3 N1 C4
SADI C1 C2 C1 C3 C1 C4  C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C5
SADI C2 C9 C3 C7 C4 C5
SADI 0.04 C2 C3 C3 C4 C4 C2 C5 C9 C9 C7 C7 C5 C6 C10 C6 C8 C8 C10
SADI 0.05 C5 C8 C7 C10 C9 C6
SADI 0.02 N1 C1
SIMU N1 > C10
RIGU N1 > C10
FRAG 17  12.3433  16.8493  12.7271  90.000 105.861  90.000
N1   1    0.147412  0.183773  0.548368
C1   2    0.059113  0.244364  0.510517
C2   2    0.108962  0.327902  0.514528
C3   2   -0.016787  0.227100  0.395542
C4   2   -0.015659  0.241546  0.589857
C5   2   -0.110518  0.303143  0.558532
C6   2   -0.184176  0.285776  0.442985
C7   2   -0.111101  0.289611  0.363042
C8   2   -0.059481  0.372009  0.366091
C9   2    0.013949  0.389699  0.481391
C10  2   -0.058852  0.386127  0.561687
</N-Adamantane>


<Adamantane>
REM Name: Adamantane, C10H16
rem Src: Daniel Kratzert, Freiburg
RESI CADA
REM HFIX 23 C2 C3 C4  C6 C8 C10
REM HFIX 13 C5 C7 C9
SADI C1 C2 C1 C3 C1 C4 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C10 C5 =
  C2 C9 C3 C7 C4 C5
SADI 0.04 C2 C3 C3 C4 C4 C2 C5 C9 C9 C7 C7 C5 C6 C10 C6 C8 C8 C10
SADI 0.05 C5 C8 C7 C10 C9 C6
SIMU C1 > C10
RIGU C1 > C10
FRAG 17  12.3433  16.8493  12.7271  90.000 105.861  90.000
C1   6    0.059113  0.244364  0.510517
C2   6    0.108962  0.327902  0.514528
C3   6   -0.016787  0.227100  0.395542
C4   6   -0.015659  0.241546  0.589857
C5   6   -0.110518  0.303143  0.558532
C6   6   -0.184176  0.285776  0.442985
C7   6   -0.111101  0.289611  0.363042
C8   6   -0.059481  0.372009  0.366091
C9   6    0.013949  0.389699  0.481391
C10  6   -0.058852  0.386127  0.561687
</Adamantane>


<Nitrate>
rem Src: CCDC GODJEQ
REM Name: Nitrate anion, [NO3]-
RESI NITR
SADI N1 O1 N1 O2 N1 O3
SADI 0.04 O1 O2 O2 O3 O3 O1
FLAT N1 > O3
SIMU N1 > O3
RIGU N1 > O3
FRAG  17  6.5438 9.8983 11.922 99.075 95.975 100.199
N1      3  0.266300  0.299160  0.125470  1.000000 0.05000
O1      4  0.267910  0.171910  0.119840  1.000000 0.05000
O2      4  0.274000  0.351760  0.037810  1.000000 0.05000
O3      4  0.256100  0.373080  0.219260  1.000000 0.05000
</Nitrate>



<Tosylate>
rem Name: Tosylate anion,  CH3C6H4SO3-
rem Src: Gaussian 03 B3LYP/6-31+G(d,p) Opt
RESI TOS
REM HFIX 43 C2 C3 C5 C6
REM HFIX 137 C7
SADI 0.02  C2 C3  C1 C2  C3 C4  C4 C5  C5 C6  C1 C6
SADI 0.02  S1 O2  S1 O3  S1 O1
SADI 0.02  C4 S1
SADI 0.04  C4 C6  C2 C4  C1 C5  C3 C5  C2 C6  C1 C3
SADI 0.04  C3 C7  C5 S1  C3 S1  C5 C7
SADI 0.04  C4 O2  C3 C4  C4 O1
SADI 0.04  O2 O3  O1 O3  O1 O2
FLAT C1 > C7 S1
SADI 0.02 S1 C4
SIMU C1 > O3
RIGU C1 > O3
FRAG  17  1  1  1  90  90  90
C1    6      2.661945   -0.002888    0.000126
C2    6      1.933546   -1.202062   -0.000320
C3    6      0.536864   -1.199929   -0.000988
C4    6     -0.164133    0.008718   -0.001266
C5    6      0.546488    1.211154   -0.000975
C6    6      1.944247    1.201926   -0.000341
S1    16    -1.992900    0.001469    0.000217
C7    6      4.175669   -0.005032    0.000795
O1    8     -2.365321    1.446225   -0.013698
O2    8     -2.352216   -0.715937    1.258673
O3    8     -2.354340   -0.740897   -1.243045
</Tosylate>


<CCl4>
rem Src: Gaussian 03 B3LYP/6-311++G(d,p)
rem Name: Tetrachloromethane, CCl4
RESI CCL4
SADI C1 Cl1 C1 Cl2 C1 Cl3 C1 Cl4
SADI 0.04 Cl1 Cl3 Cl2 Cl4 Cl1 Cl4 Cl2 Cl3 Cl1 Cl2 Cl3 Cl4
SIMU C1 > Cl4
RIGU C1 > Cl4
FRAG  17  1  1  1  90  90  90
C1     1    0.000054    0.000014   -0.000056
Cl1    2   -1.431320   -0.653566   -0.856399
Cl2    2    1.462303   -0.903170   -0.505198
Cl3    2   -0.229843   -0.176599    1.767670
Cl4    2    0.198841    1.733330   -0.406054
</CCl4>


<CH2Cl2>
rem Src: CCDC ASOMAX
REM Name: Dichloromethane, CH2Cl2, DCM
RESI CCL2
REM HFIX 23 C1
DFIX 1.771 0.01 Cl1 C1 Cl2 C1
DFIX 2.916 0.03 Cl1 Cl2
SIMU Cl1 > C1
RIGU Cl1 > C1
FRAG  17  12.0134 7.5999 23.8758 90 103.185 90
Cl1     5  0.819550  0.924680  0.195900  1.000000 0.05000
Cl2     5  0.587790  0.806550  0.193980  1.000000 0.05000
C1      1  0.680900  0.885600  0.152200  1.000000 0.05000
</CH2Cl2>


<diox>
rem Src: CCDC OFIZAG
REM Name: Dioxane, C4H8O2
RESI DIOX
REM HFIX 23 C1 > C4
SADI C1 C2 C3 C4
SADI O1 C1 O1 C4 O2 C2 O2 C3
SADI 0.04 C1 C3 C2 C4
SADI 0.04 O1 C2 O1 C3 O2 C1 O2 C4
SIMU O1 > C4
RIGU O1 > C4
FRAG 17 6.847 7.0982 8.6412 106.676 105.448 90.679
O1    4   0.190880   0.039150   0.622930   1.00000   0.05000
O2    4  -0.190880  -0.039150   0.377070   1.00000   0.05000
C1    1   0.009080  -0.004220   0.662560   1.00000   0.05000
C2    1  -0.172280   0.057560   0.551210   1.00000   0.05000
C3    1  -0.009080   0.004220   0.337440   1.00000   0.05000
C4    1   0.172280  -0.057560   0.448790   1.00000   0.05000
</diox>

<imidazole>
rem Name: Imidazole-1-ylidene, NHC, C3H2N2
rem Src: CCDC NITFUT
RESI NHC1
REM HFIX 43 C2 C3
SADI C1 N1 C1 N2
SADI N1 C2 N2 C3
SADI 0.02 C2 C3
SADI 0.04 N1 C3 C2 N2
SADI 0.04 C1 C2 C1 C3
FLAT N1 > C3
SIMU N1 > C3
RIGU N1 > C3
FRAG 17 10.2109 18.4364 14.6671 90 104.16 90
N1      3  0.098370  0.291970  0.565760  1.000000 0.05000
N2      3  0.139930  0.177800  0.573840  1.000000 0.05000
C1      1  0.157400  0.239090  0.625130  1.000000 0.05000
C2      1  0.043610  0.264020  0.477420  1.000000 0.05000
C3      1  0.070160  0.192190  0.482340  1.000000 0.05000
</imidazole>

<DMSO>
rem Src: Gaussian 03 MP2/LANL2DZ Opt
rem Name: Dimethyl sulfoxide, DMSO, (CH3)2SO
RESI DMSO
REM HFIX 137 C1 C2
SIMU O1 > C2
RIGU O1 > C2
SADI S1 C1 S1 C2
SADI 0.04 C1 O1 C2 O1
SADI 0.02 S1 O1
FRAG 17 1 1 1 90 90 90
O1    1   -0.000033    1.580618    0.415264
S1    2   -0.000001    0.178542   -0.524118
C1    3    1.426906   -0.809456    0.234348
C2    3   -1.426877   -0.809502    0.234347
</DMSO>


<ClO4>
rem Name: Perchlorate anion, ClO4-
rem Src: Gaussian 03 B3LYP/6-311++G(d,p) Opt
RESI CLO4
SADI Cl1 O1 Cl1 O2 Cl1 O3 Cl1 O4
SADI 0.04 O1 O3 O2 O4 O1 O4 O2 O3 O1 O2 O3 O4
SIMU Cl1 > O4
RIGU Cl1 > O4
FRAG 17 1 1 1 90 90 90
Cl1  17   -0.000002    0.000017    0.000046
O1   8    -0.349817    1.212079   -0.813509
O2   8     1.331912    0.208002    0.660509
O3   8     0.068545   -1.201825   -0.896794
O4   8    -1.050637   -0.218292    1.049695
</ClO4>


<CF3>
REM This is a dummy entry. The coordinates are arbitrary.
rem Name: CF3 group (ordered)
rem Src: Fragment will be calulated by DSR
RESI CF3
FRAG 17 17.2012   6.5879  17.8587   90.000   98.492   90.000
C1    1    0.090610   -0.303414    0.513850
F1    3    0.045281   -0.252567    0.561932
F2    3    0.129932   -0.463873    0.548990
F3    3    0.055789   -0.388160    0.454486
</CF3>

<CF6>
REM This is a dummy entry. The coordinates are arbitrary.
rem Name: CF3 group (2-fold disordered)
rem Src: Fragment will be calulated by DSR
RESI CF3
FRAG 17 17.2012   6.5879  17.8587   90.000   98.492   90.000
C1    1    0.672247    1.534237    0.267407
F1A   3    0.695166    1.624919    0.332856
F2A   3    0.635283    1.666115    0.219061
F3A   3    0.734208    1.462630    0.240423
F4A   3    0.681272    1.544191    0.195371
F5A   3    0.741155    1.502995    0.309166
F6A   3    0.642230    1.706479    0.287804
</CF6>

<CF9>
REM This is a dummy entry. The coordinates are arbitrary.
rem Name: CF3 group (3-fold disordered)
rem Src: Fragment will be calulated by DSR
RESI CF3
FRAG 17 17.2012   6.5879  17.8587   90.000   98.492   90.000
C1   1    0.672247    1.534237    0.267407
F1A   3     0.694920   1.530820   0.199490
F2A   3     0.737569   1.531412   0.317401
F3A   3     0.639595   1.714812   0.273935
F4A   3     0.730291   1.477153   0.230622
F5A   3     0.706071   1.613950   0.332444
F6A   3     0.635723   1.685941   0.227761
F7A   3     0.747134   1.477387   0.277189
F8A   3     0.667378   1.686381   0.315278
F9A   3     0.657572   1.613277   0.198360
</CF9>


# Crystal sponge guest molecules:

<26DPA>
REM Name: 2,6-Diisopropylaniline, [(CH3)2CH]2C6H3NH2
REM Source: Produced by Grade Web Server http://grade.globalphasing.org
RESI DPA1
REM HFIX 137 C8 C9 C11 C12
REM HFIX 43 C3 C4 C5
REM HFIX 13 C7 C10
DFIX 1.310 0.030 C1 N1
DFIX 1.407 0.028 C1 C2
DFIX 1.407 0.028 C1 C6
DFIX 1.391 0.009 C2 C3
DFIX 1.519 0.009 C2 C7
DFIX 1.384 0.010 C3 C4
DFIX 1.384 0.010 C4 C5
DFIX 1.391 0.009 C5 C6
DFIX 1.519 0.009 C10 C6
DFIX 1.527 0.012 C7 C8
DFIX 1.527 0.012 C7 C9
DFIX 1.527 0.012 C10 C11
DFIX 1.527 0.012 C10 C12
DANG 2.368 0.050 C2 N1
DANG 2.362 0.050 C6 N1
DANG 2.410 0.036 C2 C6
DANG 2.419 0.026 C1 C3
DANG 2.554 0.028 C1 C7
DANG 2.518 0.020 C3 C7
DANG 2.412 0.019 C2 C4
DANG 2.402 0.016 C3 C5
DANG 2.412 0.019 C4 C6
DANG 2.419 0.026 C1 C5
DANG 2.554 0.028 C1 C10
DANG 2.518 0.020 C10 C5
DANG 2.521 0.024 C2 C8
DANG 2.521 0.024 C2 C9
DANG 2.506 0.024 C8 C9
DANG 2.521 0.024 C11 C6
DANG 2.521 0.024 C12 C6
DANG 2.506 0.024 C11 C12
FLAT C2 C1 C3 C7
FLAT C6 C1 C5 C10
FLAT C1 C2 C6 N1
FLAT C1 C2 C3 C4
FLAT C2 C3 C4 C5
FLAT C3 C4 C5 C6
FLAT C4 C5 C6 C1
FLAT C5 C6 C1 C2
FLAT C6 C1 C2 C3
FRAG  17  1  1  1  90  90  90
N1     1       0.681     0.356     2.458
C1     1      -0.042    -0.401     1.662
C2     1      -1.453    -0.552     1.864
C3     1      -2.190    -1.360     1.003
C4     1      -1.581    -2.022    -0.048
C5     1      -0.221    -1.893    -0.264
C6     1       0.564    -1.098     0.566
C7     1      -2.169     0.153     3.004
C8     1      -2.811    -0.842     3.968
C9     1      -3.217     1.137     2.487
C10    1       2.054    -0.990     0.287
C11    1       2.750    -2.343     0.414
C12    1       2.327    -0.384    -1.088
</26DPA>


<Cinnamald>
REM Source: Produced by Grade Web Server http://grade.globalphasing.org
REM Name: Cinnamaldehyde, C9H8O
REM HFIX 43 C2 > C9
RESI CNA1
DFIX 1.215 0.014 C9 O1
DFIX 1.393 0.011 C1 C2
DFIX 1.393 0.011 C1 C6
DFIX 1.467 0.017 C1 C7
DFIX 1.384 0.010 C2 C3
DFIX 1.379 0.015 C3 C4
DFIX 1.379 0.015 C4 C5
DFIX 1.384 0.010 C5 C6
DFIX 1.338 0.011 C7 C8
DFIX 1.432 0.025 C8 C9
DANG 2.384 0.018 C2 C6
DANG 2.492 0.037 C2 C7
DANG 2.492 0.037 C6 C7
DANG 2.413 0.015 C1 C3
DANG 2.396 0.019 C2 C4
DANG 2.386 0.022 C3 C5
DANG 2.396 0.019 C4 C6
DANG 2.413 0.015 C1 C5
DANG 2.514 0.021 C1 C8
DANG 2.401 0.026 C7 C9
DANG 2.364 0.031 C8 O1
FLAT C1 C2 C6 C7
FLAT C2 C1 C7 C8
FLAT C1 C7 C8 C9
FLAT C1 C2 C3 C4
FLAT C2 C3 C4 C5
FLAT C3 C4 C5 C6
FLAT C4 C5 C6 C1
FLAT C5 C6 C1 C2
FLAT C6 C1 C2 C3
FLAT O1 C9 C8 C7
FRAG  17  1  1  1  90  90  90
O1     1       3.322    -2.267     2.521
C1     1       0.153     0.606     0.183
C2     1      -1.202     0.939     0.173
C3     1      -1.698     1.869    -0.725
C4     1      -0.856     2.485    -1.626
C5     1       0.486     2.170    -1.631
C6     1       0.990     1.240    -0.737
C7     1       0.654    -0.386     1.147
C8     1       1.913    -0.819     1.293
C9     1       2.224    -1.798     2.293
</Cinnamald>


<Vanillin>
REM SOURCE: Produced by Grade Web Server http://grade.globalphasing.org (modified)
REM Name: Vanillin, 4-Hydroxy-3-methoxybenzaldehyde, C8H8O3
RESI VAN1
REM HFIX 43 C3 C4 C6 C7
REM HFIX 137 C8
DFIX 1.425 0.015 C8 O3
DFIX 1.367 0.009 C1 O3
DFIX 1.399 0.012 C1 C2
DFIX 1.390 0.013 C2 C3
DFIX 1.383 0.009 C3 C4
DFIX 1.393 0.011 C4 C5
DFIX 1.397 0.010 C5 C6
DFIX 1.381 0.012 C1 C6
DFIX 1.468 0.014 C5 C7
DFIX 1.211 0.021 C7 O1
DFIX 1.359 0.016 C2 O2
DANG 2.380 0.029 C5 O1
DANG 2.483 0.021 C4 C7
DANG 2.480 0.022 C6 C7
DANG 2.401 0.016 C4 C6
DANG 2.420 0.016 C3 C5
DANG 2.409 0.016 C2 C4
DANG 2.375 0.036 C3 O2
DANG 2.409 0.020 C1 C3
DANG 2.392 0.031 C1 O2
DANG 2.407 0.020 C1 C5
DANG 2.431 0.020 C6 O3
DANG 2.408 0.018 C2 C6
DANG 2.328 0.016 C2 O3
DANG 2.387 0.020 C8 C1
FLAT O1 > C8
SIMU O1 > C8
RIGU O1 > C8
FRAG  17  1  1  1  90  90  90
O1    1      2.603     4.201    -0.840
O2    1      0.728    -1.918    -1.010
O3    1     -0.898    -0.513     0.578
C1    1      0.123     0.181    -0.011
C2    1      0.954    -0.589    -0.836
C3    1      2.023     0.020    -1.484
C4    1      2.263     1.370    -1.315
C5    1      1.444     2.147    -0.498
C6    1      0.368     1.536     0.155
C7    1      1.701     3.582    -0.320
C8    1     -1.787     0.203     1.433
</Vanillin>


<p-Toluidin>
REM Source: Produced by Grade Web Server http://grade.globalphasing.org
REM Name: 4-Nitrobenzaldehyde, C7H5NO3
RESI NBA1
REM HFIX 43 C2 C3 C5 C6
REM HFIX 43 C7
DFIX 1.221 0.014 N1 O1
DFIX 1.221 0.014 N1 O2
DFIX 1.211 0.021 C7 O3
DFIX 1.466 0.017 C1 N1
DFIX 1.379 0.012 C1 C2
DFIX 1.379 0.012 C1 C6
DFIX 1.383 0.009 C2 C3
DFIX 1.393 0.011 C3 C4
DFIX 1.393 0.011 C4 C5
DFIX 1.468 0.014 C4 C7
DFIX 1.383 0.009 C5 C6
DANG 2.151 0.022 O1 O2
DANG 2.309 0.021 C1 O1
DANG 2.309 0.021 C1 O2
DANG 2.450 0.021 C2 N1
DANG 2.450 0.021 C6 N1
DANG 2.416 0.018 C2 C6
DANG 2.376 0.016 C1 C3
DANG 2.420 0.016 C2 C4
DANG 2.384 0.018 C3 C5
DANG 2.483 0.021 C3 C7
DANG 2.483 0.021 C5 C7
DANG 2.420 0.016 C4 C6
DANG 2.376 0.016 C1 C5
DANG 2.380 0.029 C4 O3
FLAT C1 N1 C2 C6
FLAT C4 C3 C5 C7
FLAT N1 O1 O2 C1
FLAT O1 N1 C1 C2
FLAT C3 C4 C7 O3
FLAT C1 C2 C3 C4
FLAT C2 C3 C4 C5
FLAT C3 C4 C5 C6
FLAT C4 C5 C6 C1
FLAT C5 C6 C1 C2
FLAT C6 C1 C2 C3
FRAG  17  1  1  1  90  90  90
O1     1      -1.774    -2.586     1.448
O2     1      -2.659    -1.790    -0.343
O3     1       3.639     1.759     0.596
N1     1      -1.765    -1.831     0.488
C1     1      -0.617    -0.923     0.325
C2     1      -0.592    -0.063    -0.755
C3     1       0.491     0.786    -0.901
C4     1       1.542     0.785     0.016
C5     1       1.476    -0.100     1.093
C6     1       0.402    -0.957     1.256
C7     1       2.686     1.692    -0.149
</p-Toluidin>


<cubane_dicarbox>
REM Name: Dimethyl cubane-1,4-dicarboxylate,  C12H12O4
REM Source: Produced by Grade Web Server http://grade.globalphasing.org
RESI DCA1
REM HFIX 137 C10 C12
REM HFIX 13 C2 C3 C4 C5 C7 c8
DFIX 1.198 0.011 C9 O1
DFIX 1.329 0.013 C9 O2
DFIX 1.447 0.013 C10 O2
DFIX 1.198 0.011 C11 O3
DFIX 1.329 0.013 C11 O4
DFIX 1.447 0.013 C12 O4
DFIX 1.566 0.011 C1 C2
DFIX 1.566 0.011 C1 C4
DFIX 1.566 0.011 C1 C8
DFIX 1.497 0.024 C1 C9
DFIX 1.559 0.011 C2 C3
DFIX 1.559 0.011 C2 C7
DFIX 1.559 0.011 C3 C4
DFIX 1.566 0.011 C3 C6
DFIX 1.559 0.011 C4 C5
DFIX 1.566 0.011 C5 C6
DFIX 1.559 0.011 C5 C8
DFIX 1.566 0.011 C6 C7
DFIX 1.497 0.024 C11 C6
DFIX 1.559 0.011 C7 C8
DANG 2.354 0.022 C10 C9
DANG 2.354 0.022 C11 C12
DANG 2.211 0.017 C2 C4
DANG 2.211 0.017 C2 C8
DANG 2.211 0.017 C4 C8
DANG 2.723 0.032 C2 C9
DANG 2.723 0.032 C4 C9
DANG 2.723 0.032 C8 C9
DANG 2.210 0.015 C1 C3
DANG 2.210 0.015 C1 C7
DANG 2.211 0.016 C3 C7
DANG 2.211 0.016 C2 C4
DANG 2.210 0.015 C2 C6
DANG 2.210 0.015 C4 C6
DANG 2.210 0.015 C1 C3
DANG 2.210 0.015 C1 C5
DANG 2.211 0.016 C3 C5
DANG 2.210 0.015 C4 C6
DANG 2.211 0.016 C4 C8
DANG 2.210 0.015 C6 C8
DANG 2.211 0.017 C3 C5
DANG 2.211 0.017 C3 C7
DANG 2.211 0.017 C5 C7
DANG 2.723 0.032 C11 C3
DANG 2.723 0.032 C11 C5
DANG 2.723 0.032 C11 C7
DANG 2.210 0.015 C2 C6
DANG 2.211 0.016 C2 C8
DANG 2.210 0.015 C6 C8
DANG 2.210 0.015 C1 C5
DANG 2.210 0.015 C1 C7
DANG 2.211 0.016 C5 C7
DANG 2.233 0.019 O1 O2
DANG 2.398 0.027 C1 O1
DANG 2.335 0.027 C1 O2
DANG 2.233 0.019 O3 O4
DANG 2.398 0.027 C6 O3
DANG 2.335 0.027 C6 O4
FLAT C11 O3 O4 C6
FLAT C9 O1 O2 C1
FLAT C10 O2 C9 C1
FLAT C10 O2 C9 O1
FLAT C12 O4 C11 C6
FLAT C12 O4 C11 O3
FRAG  17  1  1  1  90  90  90
O1     1       2.827    -0.199    -2.152
O2     1       2.023    -1.609    -0.617
O3     1      -2.975     3.574    -0.573
O4     1      -2.753     2.609     1.429
C1     1       0.850     0.382    -0.933
C2     1       0.397     0.690     0.535
C3     1       0.239     2.198     0.169
C4     1       0.682     1.897    -1.295
C5     1      -0.802     1.636    -1.699
C6     1      -1.255     1.944    -0.231
C7     1      -1.087     0.429     0.132
C8     1      -0.644     0.128    -1.333
C9     1       2.011    -0.480    -1.321
C10    1       3.104    -2.529    -0.904
C11    1      -2.416     2.806     0.157
C12    1      -3.867     3.389     1.923
</cubane_dicarbox>



<9-bromphen>
REM Source: Produced by Grade Web Server http://grade.globalphasing.org
REM Name: 9-Bromophenanthrene, C14H9Br
RESI BPA1
REM HFIX 43 C2 C4 > C7 C10 > C13
DFIX 1.899 0.016 BR1 C1
DFIX 1.357 0.012 C1 C2
DFIX 1.420 0.011 C1 C14
DFIX 1.415 0.013 C2 C3
DFIX 1.416 0.012 C3 C4
DFIX 1.418 0.009 C3 C8
DFIX 1.362 0.012 C4 C5
DFIX 1.379 0.015 C5 C6
DFIX 1.362 0.012 C6 C7
DFIX 1.404 0.015 C7 C8
DFIX 1.446 0.023 C8 C9
DFIX 1.404 0.015 C10 C9
DFIX 1.419 0.008 C14 C9
DFIX 1.362 0.012 C10 C11
DFIX 1.379 0.015 C11 C12
DFIX 1.362 0.012 C12 C13
DFIX 1.419 0.012 C13 C14
DANG 2.811 0.023 BR1 C2
DANG 2.881 0.020 BR1 C14
DANG 2.431 0.017 C14 C2
DANG 2.409 0.018 C1 C3
DANG 2.477 0.020 C2 C4
DANG 2.451 0.017 C2 C8
DANG 2.449 0.015 C4 C8
DANG 2.416 0.018 C3 C5
DANG 2.379 0.019 C4 C6
DANG 2.379 0.019 C5 C7
DANG 2.410 0.021 C6 C8
DANG 2.414 0.019 C3 C7
DANG 2.465 0.023 C3 C9
DANG 2.499 0.028 C7 C9
DANG 2.499 0.028 C10 C8
DANG 2.480 0.023 C14 C8
DANG 2.416 0.017 C10 C14
DANG 2.410 0.021 C11 C9
DANG 2.379 0.019 C10 C12
DANG 2.379 0.019 C11 C13
DANG 2.421 0.018 C12 C14
DANG 2.428 0.016 C1 C9
DANG 2.508 0.021 C1 C13
DANG 2.450 0.019 C13 C9
FLAT C1 BR1 C2 C14
FLAT C14 C1 C9 C13
FLAT C3 C2 C4 C8
FLAT C8 C3 C7 C9
FLAT C9 C8 C10 C14
FLAT C1 C2 C3 C8
FLAT C2 C3 C8 C9
FLAT C3 C8 C9 C14
FLAT C8 C9 C14 C1
FLAT C9 C14 C1 C2
FLAT C14 C1 C2 C3
FLAT C3 C4 C5 C6
FLAT C4 C5 C6 C7
FLAT C5 C6 C7 C8
FLAT C6 C7 C8 C3
FLAT C7 C8 C3 C4
FLAT C8 C3 C4 C5
FLAT C9 C10 C11 C12
FLAT C10 C11 C12 C13
FLAT C11 C12 C13 C14
FLAT C12 C13 C14 C9
FLAT C13 C14 C9 C10
FLAT C14 C9 C10 C11
FRAG  17  1  1  1  90  90  90
BR1    1       1.617     4.351    -1.744
C1     1       1.106     2.809    -0.759
C2     1       2.070     2.157    -0.058
C3     1       1.768     1.001     0.700
C4     1       2.772     0.322     1.431
C5     1       2.470    -0.790     2.157
C6     1       1.175    -1.272     2.192
C7     1       0.182    -0.642     1.500
C8     1       0.438     0.513     0.731
C9     1      -0.592     1.220    -0.026
C10    1      -1.939     0.798    -0.047
C11    1      -2.889     1.470    -0.759
C12    1      -2.556     2.594    -1.487
C13    1      -1.273     3.047    -1.504
C14    1      -0.252     2.379    -0.777
</9-bromphen>

##-------------------------------------------------------------------



<PT41>
REM Name: PT4, C46H50B2N8O9
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE 1.2.7 (February 19 2014)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.6(RC5), CSD as535be, with quantum mechanics AM1
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to -5
RESI PT41
DFIX 1.398 0.009 C1 C6
DFIX 1.598 0.009 B7 C1
DFIX 1.398 0.009 C1 C2
DFIX 1.381 0.012 C2 C3
DFIX 1.333 0.011 C3 N4
DFIX 1.333 0.011 C5 N4
DFIX 1.381 0.012 C5 C6
DFIX 1.413 0.030 B7 O33
DFIX 1.410 0.030 B7 O21
DFIX 1.421 0.030 B7 O8
DFIX 1.309 0.030 N9 O8
DFIX 1.272 0.007 C10 N9
DFIX 1.455 0.012 C10 C11
DFIX 1.431 0.013 C11 C12
DFIX 1.397 0.011 C11 C16
DFIX 1.267 0.029 C12 O12A
DFIX 1.431 0.013 C12 C13
DFIX 1.455 0.012 C13 C17
DFIX 1.397 0.011 C13 C14
DFIX 1.391 0.011 C14 C15
DFIX 1.391 0.011 C15 C16
DFIX 1.534 0.006 C15 C15A
DFIX 1.272 0.007 C17 N18
DFIX 1.317 0.030 N18 O19
DFIX 1.416 0.030 B20 O19
DFIX 1.419 0.030 B20 O44
DFIX 1.414 0.030 B20 O32
DFIX 1.598 0.009 B20 C45
DFIX 1.324 0.030 N22 O21
DFIX 1.272 0.007 C23 N22
DFIX 1.455 0.012 C23 C24
DFIX 1.397 0.011 C24 C29
DFIX 1.431 0.013 C24 C25
DFIX 1.267 0.029 C25 O25A
DFIX 1.431 0.013 C25 C26
DFIX 1.397 0.011 C26 C27
DFIX 1.455 0.012 C26 C30
DFIX 1.391 0.011 C27 C28
DFIX 1.391 0.011 C28 C29
DFIX 1.534 0.006 C28 C28A
DFIX 1.272 0.007 C30 N31
DFIX 1.322 0.030 N31 O32
DFIX 1.326 0.030 N34 O33
DFIX 1.272 0.007 C35 N34
DFIX 1.455 0.012 C35 C36
DFIX 1.397 0.011 C36 C41
DFIX 1.431 0.013 C36 C37
DFIX 1.431 0.013 C37 C38
DFIX 1.267 0.029 C37 O37A
DFIX 1.397 0.011 C38 C39
DFIX 1.455 0.012 C38 C42
DFIX 1.391 0.011 C39 C40
DFIX 1.534 0.006 C40 C40A
DFIX 1.391 0.011 C40 C41
DFIX 1.272 0.007 C42 N43
DFIX 1.325 0.030 N43 O44
DFIX 1.398 0.009 C45 C46
DFIX 1.398 0.009 C45 C50
DFIX 1.381 0.012 C46 C47
DFIX 1.333 0.011 C47 N48
DFIX 1.333 0.011 C49 N48
DFIX 1.381 0.012 C49 C50
DFIX 1.531 0.017 C15A C15D
DFIX 1.531 0.017 C15A C15C
DFIX 1.531 0.017 C15A C15B
DFIX 1.531 0.017 C28A C28C
DFIX 1.531 0.017 C28A C28B
DFIX 1.531 0.017 C28A C28D
DFIX 1.531 0.017 C40A C40D
DFIX 1.531 0.017 C40A C40C
DFIX 1.531 0.017 C40A C40B
DANG 2.622 0.019 B7 C6
DANG 2.362 0.018 C2 C6
DANG 2.622 0.019 B7 C2
DANG 2.421 0.014 C1 C3
DANG 2.394 0.018 C2 N4
DANG 2.268 0.019 C3 C5
DANG 2.394 0.018 C6 N4
DANG 2.421 0.014 C1 C5
DANG 2.388 0.054 C1 O33
DANG 2.327 0.055 C1 O21
DANG 2.402 0.053 O21 O33
DANG 2.314 0.056 C1 O8
DANG 2.359 0.054 O33 O8
DANG 2.428 0.053 O21 O8
DANG 2.372 0.051 B7 N9
DANG 2.172 0.045 C10 O8
DANG 2.373 0.019 C11 N9
DANG 2.497 0.022 C10 C12
DANG 2.466 0.020 C10 C16
DANG 2.465 0.019 C12 C16
DANG 2.368 0.030 C11 O12A
DANG 2.419 0.043 C11 C13
DANG 2.368 0.030 C13 O12A
DANG 2.497 0.022 C12 C17
DANG 2.465 0.019 C12 C14
DANG 2.466 0.020 C14 C17
DANG 2.437 0.017 C13 C15
DANG 2.382 0.024 C14 C16
DANG 2.552 0.022 C14 C15A
DANG 2.552 0.022 C15A C16
DANG 2.437 0.017 C11 C15
DANG 2.373 0.019 C13 N18
DANG 2.171 0.045 C17 O19
DANG 2.372 0.051 B20 N18
DANG 2.361 0.054 O19 O44
DANG 2.435 0.053 O19 O32
DANG 2.385 0.054 O32 O44
DANG 2.347 0.055 C45 O19
DANG 2.370 0.054 C45 O44
DANG 2.349 0.055 C45 O32
DANG 2.406 0.050 B7 N22
DANG 2.147 0.046 C23 O21
DANG 2.373 0.019 C24 N22
DANG 2.466 0.020 C23 C29
DANG 2.497 0.022 C23 C25
DANG 2.465 0.019 C25 C29
DANG 2.368 0.030 C24 O25A
DANG 2.387 0.044 C24 C26
DANG 2.368 0.030 C26 O25A
DANG 2.465 0.019 C25 C27
DANG 2.497 0.022 C25 C30
DANG 2.466 0.020 C27 C30
DANG 2.437 0.017 C26 C28
DANG 2.382 0.024 C27 C29
DANG 2.552 0.022 C27 C28A
DANG 2.552 0.022 C28A C29
DANG 2.437 0.017 C24 C28
DANG 2.373 0.019 C26 N31
DANG 2.158 0.046 C30 O32
DANG 2.389 0.051 B20 N31
DANG 2.394 0.051 B7 N34
DANG 2.152 0.046 C35 O33
DANG 2.373 0.019 C36 N34
DANG 2.466 0.020 C35 C41
DANG 2.497 0.022 C35 C37
DANG 2.465 0.019 C37 C41
DANG 2.388 0.044 C36 C38
DANG 2.368 0.030 C36 O37A
DANG 2.368 0.030 C38 O37A
DANG 2.465 0.019 C37 C39
DANG 2.497 0.022 C37 C42
DANG 2.466 0.020 C39 C42
DANG 2.437 0.017 C38 C40
DANG 2.552 0.022 C39 C40A
DANG 2.382 0.024 C39 C41
DANG 2.552 0.022 C40A C41
DANG 2.437 0.017 C36 C40
DANG 2.373 0.019 C38 N43
DANG 2.167 0.046 C42 O44
DANG 2.385 0.051 B20 N43
DANG 2.622 0.019 B20 C46
DANG 2.622 0.019 B20 C50
DANG 2.362 0.018 C46 C50
DANG 2.421 0.014 C45 C47
DANG 2.394 0.018 C46 N48
DANG 2.268 0.019 C47 C49
DANG 2.394 0.018 C50 N48
DANG 2.421 0.014 C45 C49
DANG 2.515 0.030 C15 C15D
DANG 2.515 0.030 C15 C15C
DANG 2.482 0.034 C15C C15D
DANG 2.515 0.030 C15 C15B
DANG 2.482 0.034 C15B C15D
DANG 2.482 0.034 C15B C15C
DANG 2.515 0.030 C28 C28C
DANG 2.515 0.030 C28 C28B
DANG 2.482 0.034 C28B C28C
DANG 2.515 0.030 C28 C28D
DANG 2.482 0.034 C28C C28D
DANG 2.482 0.034 C28B C28D
DANG 2.515 0.030 C40 C40D
DANG 2.515 0.030 C40 C40C
DANG 2.482 0.034 C40C C40D
DANG 2.515 0.030 C40 C40B
DANG 2.482 0.034 C40B C40D
DANG 2.482 0.034 C40B C40C
FLAT C1 C2 C6 B7
FLAT C11 C10 C12 C16
FLAT C13 C12 C14 C17
FLAT C15 C14 C16 C15A
FLAT C24 C23 C25 C29
FLAT C26 C25 C27 C30
FLAT C28 C27 C29 C28A
FLAT C36 C35 C37 C41
FLAT C38 C37 C39 C42
FLAT C40 C39 C41 C40A
FLAT C45 B20 C46 C50
FLAT N9 C10 C11 C12
FLAT C12 C13 C17 N18
FLAT N22 C23 C24 C25
FLAT C25 C26 C30 N31
FLAT N34 C35 C36 C37
FLAT C37 C38 C42 N43
FLAT C12 C11 C13 O12A
FLAT C25 C24 C26 O25A
FLAT C37 C36 C38 O37A
FLAT B7 O8 N9 C10
FLAT O8 N9 C10 C11
FLAT C13 C17 N18 O19
FLAT C17 N18 O19 B20
FLAT B7 O21 N22 C23
FLAT O21 N22 C23 C24
FLAT C23 C24 C29 C28
FLAT C25 C26 C27 C28
FLAT C26 C27 C28 C28A
FLAT C28A C28 C29 C24
FLAT C26 C30 N31 O32
FLAT C30 N31 O32 B20
FLAT B7 O33 N34 C35
FLAT O33 N34 C35 C36
FLAT C35 C36 C41 C40
FLAT C37 C38 C39 C40
FLAT C38 C39 C40 C40A
FLAT C40A C40 C41 C36
FLAT C38 C42 N43 O44
FLAT C1 C2 C3 N4
FLAT C2 C3 N4 C5
FLAT C3 N4 C5 C6
FLAT N4 C5 C6 C1
FLAT C5 C6 C1 C2
FLAT C6 C1 C2 C3
FLAT C11 C12 C13 C14
FLAT C12 C13 C14 C15
FLAT C13 C14 C15 C16
FLAT C14 C15 C16 C11
FLAT C15 C16 C11 C12
FLAT C16 C11 C12 C13
FLAT C45 C46 C47 N48
FLAT C46 C47 N48 C49
FLAT C47 N48 C49 C50
FLAT N48 C49 C50 C45
FLAT C49 C50 C45 C46
FLAT C50 C45 C46 C47
SIMU C1 > C40D
RIGU C1 > C40D
FRAG  17  1  1  1  90  90  90
C1      1    14.809  20.048  17.586
C2      1    13.704  20.493  18.316
C3      1    12.443  20.526  17.751
N4      1    12.188  20.149  16.495
C5      1    13.233  19.724  15.779
C6      1    14.522  19.662  16.273
B7      1    16.282  19.983  18.207
O8      1    16.017  19.266  19.410
N9      1    16.962  19.030  20.290
C10     1    16.565  18.384  21.312
C11     1    17.475  18.032  22.395
C12     1    18.862  18.397  22.312
C13     1    19.670  18.023  23.439
C14     1    19.122  17.341  24.529
C15     1    17.774  17.000  24.590
C16     1    16.970  17.354  23.509
C17     1    21.084  18.379  23.470
N18     1    21.628  19.037  22.527
O19     1    22.911  19.265  22.735
B20     1    23.706  19.988  21.810
O21     1    16.588  21.356  18.314
N22     1    17.685  21.804  18.906
C23     1    17.768  23.073  18.888
C24     1    18.902  23.766  19.487
C25     1    19.945  23.008  20.118
C26     1    21.076  23.773  20.561
C27     1    21.072  25.170  20.510
C28     1    19.997  25.890  19.995
C29     1    18.937  25.164  19.456
C30     1    22.255  23.088  21.077
N31     1    22.304  21.819  21.150
O32     1    23.448  21.371  21.640
O33     1    17.074  19.243  17.297
N34     1    18.386  19.118  17.449
C35     1    18.916  18.423  16.524
C36     1    20.350  18.161  16.499
C37     1    21.189  18.689  17.538
C38     1    22.547  18.224  17.517
C39     1    23.047  17.497  16.432
C40     1    22.245  17.131  15.353
C41     1    20.889  17.436  15.432
C42     1    23.420  18.488  18.655
N43     1    23.006  19.120  19.678
O44     1    23.942  19.264  20.608
C45     1    25.149  20.019  22.499
C46     1    26.309  20.359  21.796
C47     1    27.542  20.373  22.421
N48     1    27.718  20.072  23.711
C49     1    26.622  19.746  24.400
C50     1    25.355  19.710  23.847
O12A    1    19.344  19.002  21.305
C15A    1    17.208  16.276  25.820
C15B    1    17.486  17.086  27.091
C15C    1    17.863  14.900  25.976
C15D    1    15.692  16.067  25.721
O25A    1    19.866  21.753  20.287
C28A    1    20.027  27.425  19.969
C28B    1    18.714  28.018  19.444
C28C    1    21.163  27.920  19.068
C28D    1    20.261  27.978  21.379
O37A    1    20.769  19.528  18.395
C40A    1    22.801  16.346  14.156
C40B    1    24.323  16.177  14.237
C40C    1    22.172  14.950  14.096
C40D    1    22.478  17.072  12.846
</PT41>

<s1p1>
REM Name: S1P, C24H22N4O6S2
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE 1.2.7 (February 19 2014)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.6(RC5), CSD as535be, with quantum mechanics RM1
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to -2
RESI S1P1
DFIX 1.419 0.010 C2 N1
DFIX 1.275 0.018 C1A N1
DFIX 1.390 0.014 C2 C3
DFIX 1.389 0.011 C2 C7
DFIX 1.388 0.009 C3 C4
DFIX 1.783 0.012 C4 S8
DFIX 1.402 0.008 C4 C5
DFIX 1.494 0.010 C12 C5
DFIX 1.393 0.011 C5 C6
DFIX 1.454 0.013 O9 S8
DFIX 1.453 0.017 O11 S8
DFIX 1.453 0.017 O10 S8
DFIX 1.383 0.009 C6 C7
DFIX 1.402 0.008 C12 C13
DFIX 1.393 0.011 C12 C17
DFIX 1.783 0.012 C13 S19
DFIX 1.388 0.009 C13 C14
DFIX 1.390 0.014 C14 C15
DFIX 1.419 0.010 C15 N18
DFIX 1.389 0.011 C15 C16
DFIX 1.383 0.009 C16 C17
DFIX 1.275 0.018 C18A N18
DFIX 1.454 0.013 O21 S19
DFIX 1.453 0.017 O20 S19
DFIX 1.453 0.017 O22 S19
DFIX 1.389 0.011 C1B C1G
DFIX 1.384 0.010 C1F C1G
DFIX 1.379 0.015 C1E C1F
DFIX 1.378 0.016 C1D C1E
DFIX 1.340 0.011 C1D N1C
DFIX 1.345 0.008 C1B N1C
DFIX 1.468 0.009 C1A C1B
DFIX 1.468 0.009 C18A C18B
DFIX 1.389 0.011 C18B C18H
DFIX 1.345 0.008 C18B N18C
DFIX 1.340 0.011 C18D N18C
DFIX 1.378 0.016 C18D C18F
DFIX 1.379 0.015 C18F C18G
DFIX 1.384 0.010 C18G C18H
DANG 2.340 0.027 C1A C2
DANG 2.431 0.044 C3 N1
DANG 2.440 0.051 C7 N1
DANG 2.403 0.020 C3 C7
DANG 2.415 0.039 C2 C4
DANG 2.720 0.035 C3 S8
DANG 2.405 0.038 C3 C5
DANG 2.814 0.041 C5 S8
DANG 2.527 0.039 C12 C4
DANG 2.421 0.038 C4 C6
DANG 2.484 0.031 C12 C6
DANG 2.594 0.026 C4 O9
DANG 2.595 0.026 C4 O11
DANG 2.416 0.027 O11 O9
DANG 2.595 0.026 C4 O10
DANG 2.416 0.027 O10 O9
DANG 2.418 0.028 O10 O11
DANG 2.407 0.016 C2 C6
DANG 2.407 0.023 C5 C7
DANG 2.526 0.039 C13 C5
DANG 2.484 0.031 C17 C5
DANG 2.419 0.038 C13 C17
DANG 2.811 0.041 C12 S19
DANG 2.406 0.038 C12 C14
DANG 2.720 0.035 C14 S19
DANG 2.415 0.039 C13 C15
DANG 2.431 0.044 C14 N18
DANG 2.403 0.020 C14 C16
DANG 2.440 0.051 C16 N18
DANG 2.407 0.016 C15 C17
DANG 2.407 0.023 C12 C16
DANG 2.340 0.027 C15 C18A
DANG 2.594 0.026 C13 O21
DANG 2.595 0.026 C13 O20
DANG 2.416 0.027 O20 O21
DANG 2.595 0.026 C13 O22
DANG 2.416 0.027 O21 O22
DANG 2.418 0.028 O20 O22
DANG 2.399 0.017 C1B C1F
DANG 2.396 0.019 C1E C1G
DANG 2.367 0.020 C1D C1F
DANG 2.398 0.019 C1E N1C
DANG 2.293 0.015 C1B C1D
DANG 2.394 0.016 C1G N1C
DANG 2.497 0.019 C1A C1G
DANG 2.375 0.017 C1A N1C
DANG 2.397 0.022 C1B N1
DANG 2.397 0.022 C18B N18
DANG 2.497 0.019 C18A C18H
DANG 2.375 0.017 C18A N18C
DANG 2.394 0.016 C18H N18C
DANG 2.293 0.015 C18B C18D
DANG 2.398 0.019 C18F N18C
DANG 2.367 0.020 C18D C18G
DANG 2.396 0.019 C18F C18H
DANG 2.399 0.017 C18B C18G
FLAT C15 C14 C16 N18
FLAT C18B C18A N18C C18H
FLAT C1B C1G N1C C1A
FLAT C2 N1 C3 C7
FLAT C12 C5 C13 C17
FLAT C13 C12 C14 S19
FLAT C4 C3 C5 S8
FLAT C5 C4 C6 C12
FLAT C1A N1 C2 C3
FLAT C14 C15 N18 C18A
FLAT C2 C3 C4 C5
FLAT C3 C4 C5 C6
FLAT C4 C5 C6 C7
FLAT C5 C6 C7 C2
FLAT C6 C7 C2 C3
FLAT C7 C2 C3 C4
FLAT C12 C13 C14 C15
FLAT C13 C14 C15 C16
FLAT C14 C15 C16 C17
FLAT C15 C16 C17 C12
FLAT C16 C17 C12 C13
FLAT C17 C12 C13 C14
FLAT C1G C1F C1E C1D
FLAT C1F C1E C1D N1C
FLAT C1E C1D N1C C1B
FLAT C1D N1C C1B C1G
FLAT N1C C1B C1G C1F
FLAT C1B C1G C1F C1E
FLAT C18B N18C C18D C18F
FLAT N18C C18D C18F C18G
FLAT C18D C18F C18G C18H
FLAT C18F C18G C18H C18B
FLAT C18G C18H C18B N18C
FLAT C18H C18B N18C C18D
FLAT C1B C1A N1 C2
FLAT C18B C18A N18 C15
FLAT C1G C1B C1A N1
FLAT N1 C1A C1B N1C
FLAT C18H C18B C18A N18
FLAT N18 C18A C18B N18C
SIMU N1 > C18H
RIGU N1 > C18H
FRAG  17  1  1  1  90  90  90
N1    1   -6.865  -3.868   0.427
C2    1   -6.046  -2.708   0.383
C3    1   -6.357  -1.589  -0.387
C4    1   -5.510  -0.488  -0.427
C5    1   -4.316  -0.525   0.309
S8    1   -6.040   0.922  -1.386
C7    1   -4.869  -2.721   1.122
C6    1   -4.008  -1.639   1.087
O9    1   -7.139   0.464  -2.221
O10   1   -6.459   1.930  -0.427
O11   1   -4.890   1.340  -2.170
C12   1   -3.317   0.586   0.263
C13   1   -2.237   0.568  -0.634
C14   1   -1.371   1.653  -0.664
C15   1   -1.553   2.742   0.187
C16   1   -2.616   2.737   1.082
C17   1   -3.493   1.668   1.123
N18   1   -0.714   3.889   0.174
S19   1   -1.871  -0.801  -1.721
O20   1   -3.129  -1.183  -2.340
C1G   1   -9.183  -5.325   1.372
C1F   1  -10.354  -5.971   1.719
C1E   1  -11.380  -6.049   0.805
C1D   1  -11.189  -5.480  -0.439
N1C   1  -10.066  -4.838  -0.802
C1B   1   -9.075  -4.759   0.107
C1A   1   -7.898  -3.987  -0.316
O21   1   -0.910  -0.306  -2.693
O22   1   -1.319  -1.850  -0.881
C18A  1    0.226   4.035  -0.682
C18B  1    1.468   4.746  -0.354
N18C  1    2.332   4.901  -1.376
C18D  1    3.515   5.478  -1.104
C18F  1    3.883   5.921   0.152
C18G  1    2.982   5.773   1.182
C18H  1    1.759   5.178   0.934
</s1p1>

<pm41>
REM Name: PM4, C37H32B2N8O9
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE 1.2.7 (February 19 2014)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.6(RC5), CSD as535be, with quantum mechanics AM1
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to -5
RESI PM41
DFIX 1.398 0.009 C1 C2
DFIX 1.598 0.009 B7 C1
DFIX 1.398 0.009 C1 C6
DFIX 1.381 0.012 C2 C3
DFIX 1.333 0.011 C3 N4
DFIX 1.333 0.011 C5 N4
DFIX 1.381 0.012 C5 C6
DFIX 1.408 0.030 B7 O33
DFIX 1.416 0.030 B7 O8
DFIX 1.420 0.030 B7 O21
DFIX 1.325 0.030 N9 O8
DFIX 1.272 0.007 C10 N9
DFIX 1.455 0.012 C10 C11
DFIX 1.431 0.013 C11 C12
DFIX 1.397 0.011 C11 C16
DFIX 1.431 0.013 C12 C13
DFIX 1.267 0.029 C12 O12A
DFIX 1.455 0.012 C13 C17
DFIX 1.397 0.011 C13 C14
DFIX 1.386 0.010 C14 C15
DFIX 1.509 0.011 C15 C15A
DFIX 1.386 0.010 C15 C16
DFIX 1.272 0.007 C17 N18
DFIX 1.322 0.030 N18 O19
DFIX 1.424 0.030 B20 O19
DFIX 1.415 0.030 B20 O44
DFIX 1.598 0.009 B20 C45
DFIX 1.417 0.030 B20 O32
DFIX 1.318 0.030 N22 O21
DFIX 1.272 0.007 C23 N22
DFIX 1.455 0.012 C23 C24
DFIX 1.431 0.013 C24 C25
DFIX 1.397 0.011 C24 C29
DFIX 1.267 0.029 C25 O25A
DFIX 1.431 0.013 C25 C26
DFIX 1.455 0.012 C26 C30
DFIX 1.397 0.011 C26 C27
DFIX 1.386 0.010 C27 C28
DFIX 1.386 0.010 C28 C29
DFIX 1.509 0.011 C28 C28A
DFIX 1.272 0.007 C30 N31
DFIX 1.316 0.030 N31 O32
DFIX 1.325 0.030 N34 O33
DFIX 1.272 0.007 C35 N34
DFIX 1.455 0.012 C35 C36
DFIX 1.397 0.011 C36 C41
DFIX 1.431 0.013 C36 C37
DFIX 1.431 0.013 C37 C38
DFIX 1.267 0.029 C37 O37A
DFIX 1.397 0.011 C38 C39
DFIX 1.455 0.012 C38 C42
DFIX 1.386 0.010 C39 C40
DFIX 1.509 0.011 C40 C40A
DFIX 1.386 0.010 C40 C41
DFIX 1.272 0.007 C42 N43
DFIX 1.324 0.030 N43 O44
DFIX 1.398 0.009 C45 C50
DFIX 1.398 0.009 C45 C46
DFIX 1.381 0.012 C46 C47
DFIX 1.333 0.011 C47 N48
DFIX 1.333 0.011 C49 N48
DFIX 1.381 0.012 C49 C50
DANG 2.622 0.019 B7 C2
DANG 2.362 0.018 C2 C6
DANG 2.622 0.019 B7 C6
DANG 2.421 0.014 C1 C3
DANG 2.394 0.018 C2 N4
DANG 2.268 0.019 C3 C5
DANG 2.394 0.018 C6 N4
DANG 2.421 0.014 C1 C5
DANG 2.364 0.054 C1 O33
DANG 2.335 0.055 C1 O8
DANG 2.395 0.053 O33 O8
DANG 2.348 0.055 C1 O21
DANG 2.396 0.053 O21 O33
DANG 2.392 0.054 O21 O8
DANG 2.410 0.051 B7 N9
DANG 2.151 0.046 C10 O8
DANG 2.373 0.019 C11 N9
DANG 2.497 0.022 C10 C12
DANG 2.466 0.020 C10 C16
DANG 2.465 0.019 C12 C16
DANG 2.389 0.044 C11 C13
DANG 2.368 0.030 C11 O12A
DANG 2.368 0.030 C13 O12A
DANG 2.497 0.022 C12 C17
DANG 2.465 0.019 C12 C14
DANG 2.466 0.020 C14 C17
DANG 2.435 0.018 C13 C15
DANG 2.520 0.016 C14 C15A
DANG 2.377 0.016 C14 C16
DANG 2.520 0.016 C15A C16
DANG 2.435 0.018 C11 C15
DANG 2.373 0.019 C13 N18
DANG 2.157 0.046 C17 O19
DANG 2.410 0.051 B20 N18
DANG 2.410 0.053 O19 O44
DANG 2.348 0.055 C45 O19
DANG 2.377 0.054 C45 O44
DANG 2.380 0.054 O19 O32
DANG 2.403 0.053 O32 O44
DANG 2.346 0.055 C45 O32
DANG 2.378 0.051 B7 N22
DANG 2.169 0.045 C23 O21
DANG 2.373 0.019 C24 N22
DANG 2.497 0.022 C23 C25
DANG 2.466 0.020 C23 C29
DANG 2.465 0.019 C25 C29
DANG 2.368 0.030 C24 O25A
DANG 2.414 0.043 C24 C26
DANG 2.368 0.030 C26 O25A
DANG 2.497 0.022 C25 C30
DANG 2.465 0.019 C25 C27
DANG 2.466 0.020 C27 C30
DANG 2.435 0.018 C26 C28
DANG 2.377 0.016 C27 C29
DANG 2.520 0.016 C27 C28A
DANG 2.520 0.016 C28A C29
DANG 2.435 0.018 C24 C28
DANG 2.373 0.019 C26 N31
DANG 2.167 0.045 C30 O32
DANG 2.357 0.051 B20 N31
DANG 2.399 0.051 B7 N34
DANG 2.144 0.046 C35 O33
DANG 2.373 0.019 C36 N34
DANG 2.466 0.020 C35 C41
DANG 2.497 0.022 C35 C37
DANG 2.465 0.019 C37 C41
DANG 2.389 0.044 C36 C38
DANG 2.368 0.030 C36 O37A
DANG 2.368 0.030 C38 O37A
DANG 2.465 0.019 C37 C39
DANG 2.497 0.022 C37 C42
DANG 2.466 0.020 C39 C42
DANG 2.435 0.018 C38 C40
DANG 2.520 0.016 C39 C40A
DANG 2.377 0.016 C39 C41
DANG 2.520 0.016 C40A C41
DANG 2.435 0.018 C36 C40
DANG 2.373 0.019 C38 N43
DANG 2.149 0.046 C42 O44
DANG 2.395 0.051 B20 N43
DANG 2.622 0.019 B20 C50
DANG 2.622 0.019 B20 C46
DANG 2.362 0.018 C46 C50
DANG 2.421 0.014 C45 C47
DANG 2.394 0.018 C46 N48
DANG 2.268 0.019 C47 C49
DANG 2.394 0.018 C50 N48
DANG 2.421 0.014 C45 C49
FLAT C1 C2 C6 B7
FLAT C11 C10 C12 C16
FLAT C13 C12 C14 C17
FLAT C15 C14 C16 C15A
FLAT C24 C23 C25 C29
FLAT C26 C25 C27 C30
FLAT C28 C27 C29 C28A
FLAT C36 C35 C37 C41
FLAT C38 C37 C39 C42
FLAT C40 C39 C41 C40A
FLAT C45 B20 C46 C50
FLAT N9 C10 C11 C12
FLAT C12 C13 C17 N18
FLAT N22 C23 C24 C25
FLAT C25 C26 C30 N31
FLAT N34 C35 C36 C37
FLAT C37 C38 C42 N43
FLAT C12 C11 C13 O12A
FLAT C25 C24 C26 O25A
FLAT C37 C36 C38 O37A
FLAT B7 O8 N9 C10
FLAT O8 N9 C10 C11
FLAT C10 C11 C16 C15
FLAT C12 C13 C14 C15
FLAT C13 C14 C15 C15A
FLAT C15A C15 C16 C11
FLAT C13 C17 N18 O19
FLAT C17 N18 O19 B20
FLAT B7 O21 N22 C23
FLAT O21 N22 C23 C24
FLAT C26 C30 N31 O32
FLAT C30 N31 O32 B20
FLAT B7 O33 N34 C35
FLAT O33 N34 C35 C36
FLAT C35 C36 C41 C40
FLAT C37 C38 C39 C40
FLAT C38 C42 N43 O44
FLAT C42 N43 O44 B20
FLAT C1 C2 C3 N4
FLAT C2 C3 N4 C5
FLAT C3 N4 C5 C6
FLAT N4 C5 C6 C1
FLAT C5 C6 C1 C2
FLAT C6 C1 C2 C3
FLAT C24 C25 C26 C27
FLAT C25 C26 C27 C28
FLAT C26 C27 C28 C29
FLAT C27 C28 C29 C24
FLAT C28 C29 C24 C25
FLAT C29 C24 C25 C26
FLAT C45 C46 C47 N48
FLAT C46 C47 N48 C49
FLAT C47 N48 C49 C50
FLAT N48 C49 C50 C45
FLAT C49 C50 C45 C46
FLAT C50 C45 C46 C47
SIMU C1 > C40A
RIGU C1 > C40A
FRAG  17  1  1  1  90  90  90
C1    1   25.184  20.011  22.445
C2    1   26.325  20.361  21.716
C3    1   27.567  20.415  22.319
N4    1   27.772  20.144  23.611
C5    1   26.694  19.808  24.325
C6    1   25.420  19.732  23.795
B7    1   23.728  19.951  21.786
O8    1   23.453  21.333  21.625
N9    1   22.310  21.787  21.131
C10   1   22.261  23.057  21.070
C11   1   21.083  23.743  20.555
C12   1   19.954  22.977  20.103
C13   1   18.872  23.745  19.549
C14   1   18.904  25.142  19.547
C15   1   19.982  25.855  20.045
C16   1   21.067  25.141  20.529
C17   1   17.728  23.060  18.961
N18   1   17.668  21.789  18.921
O19   1   16.563  21.337  18.354
B20   1   16.279  19.946  18.198
O21   1   22.927  19.286  22.756
N22   1   21.642  19.060  22.549
C23   1   21.080  18.452  23.515
C24   1   19.662  18.111  23.484
C25   1   18.863  18.470  22.343
C26   1   17.474  18.103  22.423
C27   1   16.967  17.433  23.540
C28   1   17.764  17.091  24.621
C29   1   19.104  17.440  24.576
C30   1   16.568  18.440  21.331
N31   1   16.972  19.055  20.293
O32   1   16.007  19.273  19.419
O33   1   23.932  19.219  20.598
N34   1   23.003  19.105  19.660
C35   1   23.399  18.395  18.682
C36   1   22.537  18.136  17.535
C37   1   21.220  18.710  17.483
C38   1   20.365  18.163  16.464
C39   1   20.886  17.363  15.443
C40   1   22.232  17.041  15.387
C41   1   23.012  17.332  16.493
C42   1   18.931  18.422  16.503
N43   1   18.406  19.112  17.435
O44   1   17.094  19.229  17.285
C45   1   14.827  20.006  17.530
C46   1   13.697  20.442  18.228
C47   1   12.458  20.492  17.617
N48   1   12.248  20.138  16.346
C49   1   13.316  19.718  15.662
C50   1   14.585  19.639  16.203
O12A  1   19.910  21.714  20.198
C15A  1   19.989  27.364  20.033
O25A  1   19.351  19.060  21.331
C28A  1   17.193  16.352  25.806
O37A  1   20.853  19.651  18.250
C40A  1   22.826  16.385  14.164
</pm41>


############## Amino Acids from GRADE web server: #################

<PYR>
REM Name: PYRROLYSINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-PYL))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI PYR
DFIX 1.526 0.013 CB2 CG2
DFIX 1.537 0.009 CA2 CG2
DFIX 1.536 0.011 CD2 CG2
DFIX 1.478 0.012 CD2 CE2
DFIX 1.266 0.006 CE2 N2
DFIX 1.475 0.008 CA2 N2
DFIX 1.525 0.006 C2 CA2
DFIX 1.333 0.013 C2 NZ
DFIX 1.228 0.012 C2 O2
DFIX 1.456 0.010 CE NZ
DFIX 1.515 0.020 CD CE
DFIX 1.520 0.023 CD CG
DFIX 1.523 0.021 CB CG
DFIX 1.542 0.030 CA CB
DFIX 1.541 0.030 C CA
DFIX 1.473 0.018 CA N
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DANG 2.569 0.031 CA2 CB2
DANG 2.565 0.035 CB2 CD2
DANG 2.423 0.027 CA2 CD2
DANG 2.357 0.051 CE2 CG2
DANG 2.340 0.039 CD2 N2
DANG 2.239 0.042 CA2 CE2
DANG 2.421 0.048 CG2 N2
DANG 2.499 0.047 C2 CG2
DANG 2.489 0.018 C2 N2
DANG 2.430 0.017 CA2 NZ
DANG 2.386 0.014 CA2 O2
DANG 2.253 0.019 NZ O2
DANG 2.448 0.021 C2 CE
DANG 2.465 0.031 CD NZ
DANG 2.537 0.042 CE CG
DANG 2.548 0.036 CB CD
DANG 2.512 0.055 CA CG
DANG 2.532 0.045 C CB
DANG 2.475 0.054 CB N
DANG 2.481 0.053 C N
DANG 2.435 0.046 CA O
DANG 2.365 0.052 CA OXT
DANG 2.229 0.031 O OXT
FLAT C2 CA2 O2 NZ
FLAT C OXT O CA
FLAT CD2 CE2 N2 CA2
FLAT CA2 C2 NZ CE
FLAT O2 C2 NZ CE
SIMU CB2 > N
RIGU CB2 > N
FRAG  17  1  1  1  90  90  90
CB2    -6     4.155   2.540  -0.257
CG2    -6     4.481   1.162   0.311
CD2    -6     5.988   0.888   0.426
CE2    -6     6.119  -0.455  -0.178
N2     -7     5.076  -0.952  -0.697
CA2    -6     3.958  -0.001  -0.548
C2     -6     2.745  -0.640   0.121
O2     -8     2.903  -1.460   1.021
NZ     -7     1.548  -0.255  -0.325
CE     -6     0.300  -0.775   0.216
CD     -6    -0.908  -0.030  -0.314
CG     -6    -2.225  -0.546   0.243
CB     -6    -3.445   0.199  -0.284
CA     -6    -4.733  -0.340   0.375
C      -6    -5.936   0.556   0.013
OXT    -8    -6.067   1.558   0.843
O      -8    -6.669   0.350  -0.933
N      -7    -4.978  -1.735  -0.030
</PYR>

<try>
REM Name: TRYPTOPHAN
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-TRP))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI TRY
DFIX 1.473 0.018 CA N
DFIX 1.530 0.030 C CA
DFIX 1.534 0.013 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.500 0.008 CB CG
DFIX 1.363 0.009 CD1 CG
DFIX 1.437 0.011 CD2 CG
DFIX 1.367 0.014 CD1 NE1
DFIX 1.410 0.008 CD2 CE2
DFIX 1.394 0.011 CD2 CE3
DFIX 1.373 0.010 CE2 NE1
DFIX 1.392 0.012 CE2 CZ2
DFIX 1.384 0.010 CE3 CZ3
DFIX 1.384 0.010 CH2 CZ2
DFIX 1.379 0.015 CH2 CZ3
DANG 2.403 0.055 C N
DANG 2.463 0.038 CB N
DANG 2.482 0.054 C CB
DANG 2.430 0.046 CA O
DANG 2.350 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.533 0.030 CA CG
DANG 2.558 0.023 CB CD1
DANG 2.625 0.020 CB CD2
DANG 2.241 0.013 CD1 CD2
DANG 2.240 0.017 CG NE1
DANG 2.290 0.013 CE2 CG
DANG 2.605 0.018 CE3 CG
DANG 2.415 0.015 CE2 CE3
DANG 2.232 0.016 CD1 CE2
DANG 2.244 0.013 CD2 NE1
DANG 2.453 0.015 CD2 CZ2
DANG 2.510 0.019 CZ2 NE1
DANG 2.401 0.023 CD2 CZ3
DANG 2.392 0.025 CE2 CH2
DANG 2.396 0.018 CE3 CH2
DANG 2.396 0.018 CZ2 CZ3
FLAT CD2 CG CE2 CE3
FLAT CE2 CD2 NE1 CZ2
FLAT CG CB CD1 CD2
FLAT C O OXT CA
FLAT CG CD1 NE1 CE2
FLAT CD1 NE1 CE2 CD2
FLAT NE1 CE2 CD2 CG
FLAT CE2 CD2 CG CD1
FLAT CD2 CG CD1 NE1
FLAT CD2 CE2 CZ2 CH2
FLAT CE2 CZ2 CH2 CZ3
FLAT CZ2 CH2 CZ3 CE3
FLAT CH2 CZ3 CE3 CD2
FLAT CZ3 CE3 CD2 CE2
FLAT CE3 CD2 CE2 CZ2
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.181   1.147   2.181
CA    -6  -0.070   0.388   2.003
C     -6  -0.502  -0.066   3.399
O     -8   0.214  -0.679   4.166
CB    -6   0.188  -0.861   1.150
CG    -6   0.654  -0.544  -0.240
CD1   -6   1.945  -0.459  -0.670
CD2   -6  -0.171  -0.268  -1.384
NE1   -7   1.980  -0.150  -2.003
CE2   -6   0.694  -0.027  -2.468
CE3   -6  -1.545  -0.202  -1.600
CZ2   -6   0.212   0.274  -3.736
CZ3   -6  -2.031   0.097  -2.865
CH2   -6  -1.160   0.333  -3.923
OXT   -8  -1.733   0.288   3.662
</try>

<gln>
REM Name: GLUTAMINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-GLN))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI GLN
DFIX 1.473 0.018 CA N
DFIX 1.531 0.030 C CA
DFIX 1.538 0.030 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.527 0.020 CB CG
DFIX 1.510 0.010 CD CG
DFIX 1.324 0.012 CD NE2
DFIX 1.234 0.012 CD OE1
DANG 2.364 0.056 C N
DANG 2.534 0.052 CB N
DANG 2.520 0.045 C CB
DANG 2.429 0.046 CA O
DANG 2.353 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.556 0.036 CA CG
DANG 2.527 0.043 CB CD
DANG 2.409 0.019 CG NE2
DANG 2.394 0.018 CG OE1
DANG 2.248 0.018 NE2 OE1
FLAT CD CG OE1 NE2
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.794  -0.100   1.264
CA    -6   0.433   0.438   1.094
C     -6  -0.309  -0.047   2.344
O     -8  -0.467  -1.218   2.626
CB    -6  -0.289  -0.041  -0.176
CG    -6   0.440   0.351  -1.461
CD    -6  -0.272  -0.098  -2.715
OE1   -8  -1.325  -0.739  -2.656
NE2   -7   0.301   0.237  -3.861
OXT   -8  -0.748   0.951   3.066
</gln>

<glu>
REM Name: GLUTAMIC ACID
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-GLU))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI GLU
DFIX 1.473 0.018 CA N
DFIX 1.531 0.030 C CA
DFIX 1.538 0.030 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.527 0.020 CB CG
DFIX 1.501 0.011 CD CG
DFIX 1.214 0.022 CD OE1
DFIX 1.307 0.024 CD OE2
DANG 2.364 0.056 C N
DANG 2.533 0.052 CB N
DANG 2.520 0.045 C CB
DANG 2.428 0.046 CA O
DANG 2.353 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.556 0.036 CA CG
DANG 2.528 0.036 CB CD
DANG 2.394 0.033 CG OE1
DANG 2.353 0.040 CG OE2
DANG 2.222 0.034 OE1 OE2
FLAT CD CG OE1 OE2
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.364   1.769  -0.084
CA    -6   1.108   0.417   0.442
C     -6   2.333  -0.386  -0.008
O     -8   2.639  -0.557  -1.171
CB    -6  -0.183  -0.236  -0.081
CG    -6  -1.438   0.560   0.268
CD    -6  -2.701  -0.078  -0.232
OE1   -8  -2.831  -0.487  -1.369
OE2   -8  -3.644  -0.149   0.673
OXT   -8   3.003  -0.863   1.008
</glu>

<gly>
REM Name: GLYCINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-GLY))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI GLY
DFIX 1.450 0.051 CA N
DFIX 1.530 0.030 C CA
DFIX 1.214 0.022 C O
DFIX 1.307 0.024 C OXT
DANG 2.385 0.066 C N
DANG 2.433 0.047 CA O
DANG 2.357 0.052 CA OXT
DANG 2.222 0.034 O OXT
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.908   0.079  -0.005
CA    -6   0.749  -0.801   0.016
C     -6  -0.497   0.093  -0.004
O     -8  -0.479   1.309  -0.038
OXT   -8  -1.598  -0.613   0.020
</gly>

<asn>
REM Name: ASPARAGINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-ASN))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI ASN
DFIX 1.473 0.018 CA N
DFIX 1.541 0.030 C CA
DFIX 1.534 0.013 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.512 0.007 CB CG
DFIX 1.324 0.012 CG ND2
DFIX 1.234 0.012 CG OD1
DANG 2.493 0.053 C N
DANG 2.463 0.038 CB N
DANG 2.481 0.054 C CB
DANG 2.440 0.046 CA O
DANG 2.358 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.525 0.031 CA CG
DANG 2.412 0.017 CB ND2
DANG 2.393 0.016 CB OD1
DANG 2.248 0.018 ND2 OD1
FLAT CG CB OD1 ND2
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -0.368   1.769  -0.076
CA    -6  -0.460   0.321  -0.331
C     -6  -1.850  -0.233   0.041
O     -8  -2.556   0.227   0.915
CB    -6   0.577  -0.431   0.515
CG    -6   1.997  -0.088   0.121
OD1   -8   2.263   0.995  -0.407
ND2   -7   2.915  -1.006   0.381
OXT   -8  -2.172  -1.259  -0.703
</asn>

<asp>
REM Name: ASPARTIC ACID
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-ASP))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI ASP
DFIX 1.473 0.018 CA N
DFIX 1.541 0.030 C CA
DFIX 1.534 0.013 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.506 0.015 CB CG
DFIX 1.214 0.022 CG OD1
DFIX 1.307 0.024 CG OD2
DANG 2.496 0.053 C N
DANG 2.463 0.038 CB N
DANG 2.480 0.054 C CB
DANG 2.438 0.046 CA O
DANG 2.361 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.529 0.036 CA CG
DANG 2.393 0.035 CB OD1
DANG 2.358 0.039 CB OD2
DANG 2.222 0.034 OD1 OD2
FLAT CG CB OD1 OD2
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -0.344   1.738  -0.004
CA    -6  -0.505   0.314  -0.347
C     -6  -1.889  -0.222   0.068
O     -8  -2.521   0.195   1.018
CB    -6   0.551  -0.527   0.383
CG    -6   1.962  -0.181  -0.019
OD1   -8   2.226   0.672  -0.844
OD2   -8   2.869  -0.888   0.606
OXT   -8  -2.296  -1.177  -0.727
</asp>

<arg>
REM Name: ARGININE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-ARG))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to +1
RESI ARG
DFIX 1.473 0.018 CA N
DFIX 1.535 0.030 C CA
DFIX 1.544 0.030 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.523 0.021 CB CG
DFIX 1.515 0.020 CD CG
DFIX 1.456 0.010 CD NE
DFIX 1.325 0.007 CZ NE
DFIX 1.319 0.009 CZ NH1
DFIX 1.322 0.009 CZ NH2
DANG 2.497 0.053 C N
DANG 2.460 0.054 CB N
DANG 2.528 0.045 C CB
DANG 2.437 0.046 CA O
DANG 2.349 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.541 0.054 CA CG
DANG 2.511 0.035 CB CD
DANG 2.465 0.031 CG NE
DANG 2.462 0.020 CD CZ
DANG 2.299 0.019 NE NH1
DANG 2.292 0.019 NE NH2
DANG 2.294 0.019 NH1 NH2
FLAT CZ NE NH1 NH2
FLAT CD NE CZ NH1
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -0.382   1.144  -1.004
CA    -6   0.013   2.341  -1.768
C     -6  -0.910   2.602  -2.968
O     -8  -1.575   1.750  -3.522
CB    -6   1.487   2.209  -2.231
CG    -6   1.751   0.955  -3.060
CD    -6   3.198   0.879  -3.508
NE    -7   4.111   0.648  -2.397
CZ    -6   5.432   0.597  -2.493
NH1   -7   6.166   0.385  -1.418
NH2   -7   6.016   0.751  -3.670
OXT   -8  -0.889   3.862  -3.316
</arg>

<LEU>
REM Name: LEUCINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-LEU))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI LEU
DFIX 1.473 0.018 CA N
DFIX 1.538 0.030 C CA
DFIX 1.530 0.010 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.524 0.017 CB CG
DFIX 1.517 0.028 CD1 CG
DFIX 1.517 0.028 CD2 CG
DANG 2.378 0.056 C N
DANG 2.537 0.045 CB N
DANG 2.465 0.054 C CB
DANG 2.437 0.046 CA O
DANG 2.357 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.544 0.047 CA CG
DANG 2.506 0.040 CB CD1
DANG 2.506 0.040 CB CD2
DANG 2.496 0.044 CD1 CD2
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N      -7    -1.619   0.647  -0.576
CA     -6    -0.164   0.428  -0.507
C      -6     0.182  -0.240  -1.852
O      -8    -0.357  -1.245  -2.271
CB     -6     0.307  -0.522   0.596
CG     -6    -0.121  -0.103   1.998
CD1    -6     0.245  -1.168   3.014
CD2    -6     0.492   1.232   2.387
OXT    -8     1.127   0.407  -2.483
</LEU>

<LYS>
REM Name: LYSINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-LYS))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to +1
RESI LYS
DFIX 1.473 0.018 CA N
DFIX 1.537 0.030 C CA
DFIX 1.542 0.030 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.523 0.021 CB CG
DFIX 1.520 0.023 CD CG
DFIX 1.510 0.024 CD CE
DFIX 1.485 0.016 CE NZ
DANG 2.472 0.053 C N
DANG 2.446 0.054 CB N
DANG 2.528 0.045 C CB
DANG 2.428 0.046 CA O
DANG 2.365 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.518 0.055 CA CG
DANG 2.548 0.036 CB CD
DANG 2.519 0.048 CE CG
DANG 2.480 0.035 CD NZ
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N      -7     1.484   1.771   0.192
CA     -6     1.427   0.317   0.429
C      -6     2.714  -0.355  -0.078
O      -8     3.282  -0.026  -1.100
CB     -6     0.196  -0.264  -0.301
CG     -6    -1.100   0.256   0.310
CD     -6    -2.351  -0.347  -0.308
CE     -6    -3.617   0.188   0.316
NZ     -7    -4.830  -0.411  -0.298
OXT    -8     3.118  -1.313   0.715
</LYS>

<ile>
REM Name: ISOLEUCINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-ILE))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI ILE
DFIX 1.460 0.021 CA N
DFIX 1.538 0.009 C CA
DFIX 1.542 0.010 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.529 0.012 CB CG1
DFIX 1.526 0.013 CB CG2
DFIX 1.513 0.030 CD1 CG1
DANG 2.470 0.036 C N
DANG 2.502 0.047 CB N
DANG 2.541 0.021 C CB
DANG 2.416 0.039 CA O
DANG 2.382 0.043 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.541 0.029 CA CG1
DANG 2.525 0.025 CA CG2
DANG 2.528 0.024 CG1 CG2
DANG 2.556 0.033 CB CD1
FLAT C CA O OXT
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -1.908   0.395  -0.347
CA    -6  -0.449   0.451  -0.396
C     -6   0.057  -0.144  -1.721
O     -8  -0.351  -1.204  -2.151
CB    -6   0.229  -0.222   0.816
CG1   -6  -0.391   0.240   2.137
CG2   -6   1.739   0.009   0.791
CD1   -6   0.154  -0.457   3.368
OXT   -8   0.953   0.598  -2.318
</ile>

<phe>
REM Name: PHENYLALANINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-PHE))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI PHE
DFIX 1.473 0.018 CA N
DFIX 1.530 0.030 C CA
DFIX 1.538 0.020 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.509 0.008 CB CG
DFIX 1.385 0.011 CD1 CG
DFIX 1.385 0.011 CD2 CG
DFIX 1.384 0.010 CD1 CE1
DFIX 1.384 0.010 CD2 CE2
DFIX 1.379 0.015 CE1 CZ
DFIX 1.379 0.015 CE2 CZ
DANG 2.406 0.055 C N
DANG 2.465 0.041 CB N
DANG 2.482 0.055 C CB
DANG 2.430 0.046 CA O
DANG 2.350 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.558 0.029 CA CG
DANG 2.520 0.018 CB CD1
DANG 2.520 0.018 CB CD2
DANG 2.378 0.017 CD1 CD2
DANG 2.406 0.015 CE1 CG
DANG 2.406 0.015 CE2 CG
DANG 2.396 0.018 CD1 CZ
DANG 2.396 0.018 CD2 CZ
DANG 2.386 0.020 CE1 CE2
FLAT CG CB CD1 CD2
FLAT C O OXT CA
FLAT CG CD1 CE1 CZ
FLAT CD1 CE1 CZ CE2
FLAT CE1 CZ CE2 CD2
FLAT CZ CE2 CD2 CG
FLAT CE2 CD2 CG CD1
FLAT CD2 CG CD1 CE1
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.261   1.012   1.170
CA    -6  -0.073   0.417   1.364
C     -6  -0.114  -0.101   2.804
O     -8   0.720  -0.843   3.284
CB    -6  -0.256  -0.784   0.421
CG    -6  -0.172  -0.437  -1.046
CD1   -6   1.030  -0.536  -1.731
CD2   -6  -1.295  -0.011  -1.741
CE1   -6   1.107  -0.218  -3.077
CE2   -6  -1.217   0.307  -3.086
CZ    -6  -0.016   0.204  -3.754
OXT   -8  -1.156   0.352   3.451
</phe>

<val>
REM Name: VALINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-VAL))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI VAL
DFIX 1.460 0.021 CA N
DFIX 1.538 0.009 C CA
DFIX 1.540 0.012 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.522 0.020 CB CG1
DFIX 1.522 0.020 CB CG2
DANG 2.470 0.036 C N
DANG 2.522 0.047 CB N
DANG 2.537 0.023 C CB
DANG 2.416 0.039 CA O
DANG 2.382 0.043 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.517 0.049 CA CG1
DANG 2.527 0.049 CA CG2
DANG 2.501 0.032 CG1 CG2
FLAT C CA O OXT
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.640  -0.581   0.341
CA    -6   0.202  -0.611   0.073
C     -6  -0.080  -0.125  -1.359
O     -8   0.530   0.797  -1.863
CB    -6  -0.646   0.168   1.097
CG1   -6  -0.673  -0.552   2.439
CG2   -6  -0.160   1.601   1.273
OXT   -8  -1.026  -0.799  -1.959
</val>

<cys>
REM Name: CYSTEINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-CYS))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI CYS
DFIX 1.473 0.018 CA N
DFIX 1.533 0.030 C CA
DFIX 1.524 0.010 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.811 0.009 CB SG
DANG 2.367 0.056 C N
DANG 2.525 0.046 CB N
DANG 2.498 0.027 C CB
DANG 2.429 0.046 CA O
DANG 2.356 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.800 0.018 CA SG
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.550   0.494   0.064
CA    -6   0.085   0.381   0.156
C     -6  -0.157  -0.111   1.589
O     -8   0.268  -1.164   2.021
CB    -6  -0.544  -0.594  -0.832
SG    -16  -0.237  -0.179  -2.568
OXT   -8  -0.870   0.737   2.283
</cys>

<met>
REM Name: METHIONINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-MET))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI MET
DFIX 1.473 0.018 CA N
DFIX 1.532 0.030 C CA
DFIX 1.539 0.030 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.522 0.013 CB CG
DFIX 1.804 0.014 CG SD
DFIX 1.792 0.030 CE SD
DANG 2.362 0.056 C N
DANG 2.533 0.052 CB N
DANG 2.522 0.045 C CB
DANG 2.429 0.046 CA O
DANG 2.353 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.554 0.038 CA CG
DANG 2.781 0.046 CB SD
DANG 2.765 0.035 CE CG
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -1.730   0.174  -1.336
CA    -6  -0.292   0.464  -1.203
C     -6   0.308  -0.098  -2.497
O     -8   0.342  -1.281  -2.769
CB    -6   0.377  -0.182   0.023
CG    -6  -0.229   0.273   1.343
SD    -16   0.555  -0.485   2.780
CE    -6  -0.327   0.338   4.105
OXT   -8   0.775   0.849  -3.268
</met>

<pro>
REM Name: PROLINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-PRO))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI PRO
DFIX 1.471 0.008 CA N
DFIX 1.474 0.013 CD N
DFIX 1.519 0.010 C CA
DFIX 1.539 0.011 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.517 0.028 CB CG
DFIX 1.518 0.015 CD CG
DANG 2.360 0.048 CA CD
DANG 2.463 0.025 C N
DANG 2.359 0.050 CB N
DANG 2.557 0.027 C CB
DANG 2.401 0.034 CA O
DANG 2.355 0.038 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.469 0.053 CA CG
DANG 2.382 0.033 CB CD
DANG 2.369 0.036 CG N
FLAT C CA O OXT
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -0.826   1.061   0.338
CA    -6   0.032  -0.120   0.518
C     -6   1.423   0.127  -0.042
O     -8   1.658   0.992  -0.862
CB    -6  -0.739  -1.230  -0.218
CG    -6  -2.147  -0.727  -0.481
CD    -6  -2.214   0.565   0.313
OXT   -8   2.320  -0.688   0.450
</pro>

<his>
REM Name: HISTIDINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-HIS))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to +1
RESI HIS
DFIX 1.473 0.018 CA N
DFIX 1.543 0.030 C CA
DFIX 1.534 0.013 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.490 0.006 CB CG
DFIX 1.353 0.007 CD2 CG
DFIX 1.380 0.012 CG ND1
DFIX 1.323 0.009 CE1 ND1
DFIX 1.366 0.014 CD2 NE2
DFIX 1.319 0.012 CE1 NE2
DANG 2.493 0.053 C N
DANG 2.463 0.038 CB N
DANG 2.516 0.054 C CB
DANG 2.432 0.047 CA O
DANG 2.371 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.532 0.022 CA CG
DANG 2.590 0.017 CB CD2
DANG 2.520 0.018 CB ND1
DANG 2.181 0.016 CD2 ND1
DANG 2.204 0.015 CE1 CG
DANG 2.190 0.014 CG NE2
DANG 2.144 0.015 ND1 NE2
DANG 2.186 0.016 CD2 CE1
FLAT CG CB ND1 CD2
FLAT C O OXT CA
FLAT CG ND1 CE1 NE2
FLAT ND1 CE1 NE2 CD2
FLAT CE1 NE2 CD2 CG
FLAT NE2 CD2 CG ND1
FLAT CD2 CG ND1 CE1
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -0.005  -1.252  -0.070
CA    -6   1.201  -1.787   0.585
C     -6   1.037  -3.281   0.940
O     -8  -0.031  -3.787   1.223
CB    -6   1.506  -0.986   1.857
CG    -6   2.931  -1.062   2.286
ND1   -7   3.415  -2.068   3.096
CD2   -6   3.986  -0.258   2.019
CE1   -6   4.706  -1.874   3.305
NE2   -7   5.073  -0.783   2.663
OXT   -8   2.173  -3.928   0.901
</his>

<ala>
REM Name: ALANINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-ALA))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI ALA
DFIX 1.457 0.030 CA N
DFIX 1.537 0.008 C CA
DFIX 1.538 0.030 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DANG 2.466 0.040 C N
DANG 2.495 0.056 CB N
DANG 2.514 0.034 C CB
DANG 2.411 0.035 CA O
DANG 2.386 0.044 CA OXT
DANG 2.229 0.031 O OXT
FLAT C CA O OXT
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -0.939   0.534   1.487
CA    -6   0.265   0.362   0.684
C     -6  -0.091  -0.053  -0.752
O     -8  -0.924  -0.906  -0.986
CB    -6   1.240  -0.661   1.292
OXT   -8   0.582   0.592  -1.670
</ala>

<ser>
REM Name: SERINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-SER))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI SER
DFIX 1.473 0.018 CA N
DFIX 1.529 0.030 C CA
DFIX 1.527 0.010 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.421 0.017 CB OG
DANG 2.375 0.056 C N
DANG 2.510 0.046 CB N
DANG 2.516 0.034 C CB
DANG 2.426 0.046 CA O
DANG 2.352 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.427 0.030 CA OG
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.450   0.520  -0.452
CA    -6  -0.004   0.377  -0.265
C     -6  -0.162  -0.104   1.179
O     -8   0.122  -1.224   1.552
CB    -6  -0.650  -0.606  -1.238
OG    -8  -0.451  -0.191  -2.582
OXT   -8  -0.635   0.835   1.956
</ser>

<tyr>
REM Name: TYROSINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-TYR))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI TYR
DFIX 1.473 0.018 CA N
DFIX 1.531 0.030 C CA
DFIX 1.538 0.020 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.509 0.008 CB CG
DFIX 1.385 0.011 CD1 CG
DFIX 1.385 0.011 CD2 CG
DFIX 1.383 0.010 CD1 CE1
DFIX 1.383 0.010 CD2 CE2
DFIX 1.386 0.010 CE1 CZ
DFIX 1.386 0.010 CE2 CZ
DFIX 1.365 0.013 CZ OH
DANG 2.396 0.055 C N
DANG 2.465 0.041 CB N
DANG 2.491 0.055 C CB
DANG 2.429 0.046 CA O
DANG 2.353 0.052 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.558 0.029 CA CG
DANG 2.520 0.018 CB CD1
DANG 2.520 0.018 CB CD2
DANG 2.378 0.017 CD1 CD2
DANG 2.410 0.015 CE1 CG
DANG 2.410 0.015 CE2 CG
DANG 2.397 0.014 CD1 CZ
DANG 2.397 0.014 CD2 CZ
DANG 2.397 0.014 CE1 CE2
DANG 2.385 0.033 CE1 OH
DANG 2.385 0.033 CE2 OH
FLAT CG CB CD1 CD2
FLAT CZ CE1 CE2 OH
FLAT C O OXT CA
FLAT CG CD1 CE1 CZ
FLAT CD1 CE1 CZ CE2
FLAT CE1 CZ CE2 CD2
FLAT CZ CE2 CD2 CG
FLAT CE2 CD2 CG CD1
FLAT CD2 CG CD1 CE1
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.250   1.005   1.597
CA    -6  -0.083   0.412   1.802
C     -6  -0.112  -0.058   3.260
O     -8   0.709  -0.809   3.747
CB    -6  -0.260  -0.812   0.889
CG    -6  -0.179  -0.502  -0.586
CD1   -6   1.020  -0.621  -1.272
CD2   -6  -1.301  -0.090  -1.288
CE1   -6   1.102  -0.338  -2.624
CE2   -6  -1.234   0.196  -2.641
CZ    -6  -0.028   0.073  -3.313
OH    -8   0.046   0.354  -4.647
OXT   -8  -1.127   0.447   3.911
</tyr>

<thr>
REM Name: THREONINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics RM1
REM GEN: ((DatabaseID PDB-THR))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI THR
DFIX 1.460 0.021 CA N
DFIX 1.538 0.009 C CA
DFIX 1.535 0.012 CA CB
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DFIX 1.514 0.010 CB CG2
DFIX 1.428 0.010 CB OG1
DANG 2.470 0.036 C N
DANG 2.523 0.047 CB N
DANG 2.520 0.027 C CB
DANG 2.416 0.039 CA O
DANG 2.382 0.043 CA OXT
DANG 2.229 0.031 O OXT
DANG 2.534 0.021 CA CG2
DANG 2.415 0.027 CA OG1
DANG 2.408 0.032 CG2 OG1
FLAT C CA O OXT
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7   1.589  -0.691   0.345
CA    -6   0.158  -0.631   0.052
C     -6  -0.077  -0.046  -1.351
O     -8   0.535   0.921  -1.760
CB    -6  -0.662   0.143   1.094
OG1   -8  -0.185   1.487   1.166
CG2   -6  -0.608  -0.500   2.464
OXT   -8  -0.987  -0.687  -2.037
</thr>

<sec>
REM Name: SELENOCYSTEINE
REM Produced by Grade Web Server http://grade.globalphasing.org
REM GEN: Generated by GRADE_PDB_LIGAND 1.2.9 (July 24 2014)
REM GEN: using MOGUL 1.7.1(RC1), CSD as537be, with quantum mechanics PM3
REM GEN: ((DatabaseID PDB-SEC))
REM grade-cif2shelx output
REM grade-cif2shelx extracts restraints from a grade CIF file
REM Version: 0.0.5 <Dec 20 2013>
REM Total charge set to 0
RESI SEC
DFIX 1.473 0.018 CA N
DFIX 1.536 0.030 C CA
DFIX 1.527 0.030 CA CB
DFIX 1.996 0.030 CB SE
DFIX 1.214 0.020 C O
DFIX 1.306 0.023 C OXT
DANG 2.541 0.052 C N
DANG 2.310 0.057 CB N
DANG 2.553 0.057 C CB
DANG 2.596 0.069 CA SE
DANG 2.433 0.046 CA O
DANG 2.358 0.052 CA OXT
DANG 2.229 0.031 O OXT
FLAT C O OXT CA
SIMU N > OXT
RIGU N > OXT
FRAG  17  1  1  1  90  90  90
N     -7  -0.619   1.614  -0.118
CA    -6  -0.934   0.184  -0.285
CB    -6  -0.011  -0.453   0.764
SE    -34   1.656  -0.382  -0.342
C     -6  -2.410  -0.179  -0.065
O     -8  -3.222   0.565   0.447
OXT   -8  -2.682  -1.384  -0.495
</sec>
