# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:37:10 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: (2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 FAW  FAW  '(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate'  ligand  96  36  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FAW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 FAW  OA1  O  O     0  -0.455    2.8638  -3.5239   1.8619
 FAW  CA1  C  C     0   0.610    2.5529  -3.0787   0.7848
 FAW  CA2  C  CH2   0  -0.583    3.3847  -2.1226  -0.0268
 FAW  CA3  C  CH2   0  -0.417    4.6807  -1.7291   0.6640
 FAW  CA4  C  CH2   0  -0.416    5.5590  -0.8267  -0.1926
 FAW  CA5  C  CH2   0  -0.412    6.8553  -0.4560   0.5172
 FAW  CA6  C  CH2   0  -0.413    7.7881   0.4194  -0.3091
 FAW  CA7  C  CH2   0  -0.412    9.0758   0.7613   0.4306
 FAW  CA8  C  CH2   0  -0.413   10.0390   1.6244  -0.3738
 FAW  CA9  C  CH2   0  -0.412   11.3203   1.9454   0.3861
 FAW  CAA  C  CH2   0  -0.412   12.3005   2.8033  -0.4034
 FAW  CBA  C  CH2   0  -0.412   13.5790   3.1109   0.3670
 FAW  CCA  C  CH2   0  -0.407   14.5671   3.9657  -0.4158
 FAW  C33  C  CH2   0  -0.419   15.8485   4.2637   0.3537
 FAW  C34  C  CH3   0  -0.663   16.8285   5.1167  -0.4396
 FAW  OG1  O  O2    0  -0.448    1.4193  -3.3973   0.1689
 FAW  CG1  C  CH2   0  -0.190    0.5758  -4.3435   0.8198
 FAW  CG2  C  CH1   0  -0.055   -0.6365  -4.6517  -0.0268
 FAW  CG3  C  CH2   0  -0.171   -0.3634  -5.2692  -1.3869
 FAW  OXT  O  OH1   0  -0.657    0.2308  -4.3377  -2.2520
 FAW  OG2  O  O2    0  -0.466   -1.4022  -3.4473  -0.1526
 FAW  CB1  C  C     0   0.613   -2.7300  -3.5375  -0.1989
 FAW  OB1  O  O     0  -0.451   -3.3275  -4.5828  -0.1389
 FAW  CB2  C  CH2   0  -0.585   -3.3763  -2.1867  -0.3436
 FAW  CB3  C  CH2   0  -0.418   -4.8751  -2.2126  -0.0889
 FAW  CB4  C  CH2   0  -0.416   -5.5233  -0.8462  -0.2722
 FAW  CB5  C  CH2   0  -0.412   -7.0190  -0.8750   0.0132
 FAW  CB6  C  CH2   0  -0.412   -7.7091   0.4667  -0.1969
 FAW  CB7  C  CH2   0  -0.412   -9.2006   0.4187   0.1089
 FAW  CB8  C  CH2   0  -0.412   -9.9146   1.7442  -0.1235
 FAW  CB9  C  CH2   0  -0.412  -11.4036   1.6829   0.1926
 FAW  CAB  C  CH2   0  -0.412  -12.1321   2.9973  -0.0561
 FAW  CBB  C  CH2   0  -0.411  -13.6204   2.9274   0.2617
 FAW  CCB  C  CH2   0  -0.406  -14.3569   4.2349   0.0008
 FAW  C35  C  CH2   0  -0.419  -15.8455   4.1616   0.3179
 FAW  C36  C  CH3   0  -0.662  -16.5749   5.4698   0.0459
 FAW  H1   H  HCH2  0   0.272    3.5907  -2.5922  -0.9943
 FAW  H2   H  HCH2  0   0.273    2.7811  -1.2386  -0.2547
 FAW  H3   H  HCH2  0   0.224    4.4558  -1.2242   1.6074
 FAW  H4   H  HCH2  0   0.223    5.2439  -2.6289   0.9253
 FAW  H5   H  HCH2  0   0.212    5.7907  -1.3301  -1.1375
 FAW  H6   H  HCH2  0   0.212    5.0123   0.0844  -0.4592
 FAW  H7   H  HCH2  0   0.209    6.6174   0.0553   1.4565
 FAW  H8   H  HCH2  0   0.208    7.3821  -1.3741   0.8012
 FAW  H9   H  HCH2  0   0.207    8.0314  -0.0910  -1.2475
 FAW  H10  H  HCH2  0   0.207    7.2720   1.3436  -0.5920
 FAW  H11  H  HCH2  0   0.207    8.8283   1.2730   1.3674
 FAW  H12  H  HCH2  0   0.206    9.5804  -0.1672   0.7210
 FAW  H13  H  HCH2  0   0.206   10.2897   1.1141  -1.3104
 FAW  H14  H  HCH2  0   0.206    9.5419   2.5575  -0.6618
 FAW  H15  H  HCH2  0   0.206   11.0670   2.4546   1.3227
 FAW  H16  H  HCH2  0   0.206   11.8113   1.0097   0.6765
 FAW  H17  H  HCH2  0   0.206   12.5545   2.2956  -1.3405
 FAW  H18  H  HCH2  0   0.206   11.8141   3.7422  -0.6912
 FAW  H19  H  HCH2  0   0.206   13.3240   3.6182   1.3041
 FAW  H20  H  HCH2  0   0.206   14.0623   2.1707   0.6559
 FAW  H21  H  HCH2  0   0.205   14.8190   3.4611  -1.3554
 FAW  H22  H  HCH2  0   0.206   14.0873   4.9092  -0.7002
 FAW  H23  H  HCH2  0   0.210   15.5973   4.7688   1.2917
 FAW  H24  H  HCH2  0   0.210   16.3266   3.3210   0.6375
 FAW  H25  H  HCH3  0   0.216   16.3888   6.0814  -0.6997
 FAW  H26  H  HCH3  0   0.226   17.7426   5.3102   0.1229
 FAW  H27  H  HCH3  0   0.216   17.1119   4.6243  -1.3717
 FAW  H28  H  HCH2  0   0.246    1.1129  -5.2788   0.9954
 FAW  H29  H  HCH2  0   0.255    0.2530  -3.9599   1.7909
 FAW  H30  H  HCH1  0   0.270   -1.1987  -5.3961   0.5450
 FAW  H31  H  HCH2  0   0.207    0.2700  -6.1513  -1.2189
 FAW  H32  H  HCH2  0   0.220   -1.3124  -5.6420  -1.7888
 FAW  H33  H  HOH1  0   0.457    0.2277  -4.7183  -3.1347
 FAW  H34  H  HCH2  0   0.268   -2.8790  -1.4785   0.3244
 FAW  H35  H  HCH2  0   0.277   -3.1687  -1.8290  -1.3583
 FAW  H36  H  HCH2  0   0.225   -5.3520  -2.9289  -0.7625
 FAW  H37  H  HCH2  0   0.224   -5.0669  -2.5705   0.9269
 FAW  H38  H  HCH2  0   0.212   -5.0404  -0.1148   0.3848
 FAW  H39  H  HCH2  0   0.212   -5.3527  -0.4945  -1.2956
 FAW  H40  H  HCH2  0   0.208   -7.4939  -1.6285  -0.6250
 FAW  H41  H  HCH2  0   0.209   -7.1817  -1.2090   1.0439
 FAW  H42  H  HCH2  0   0.207   -7.2326   1.2268   0.4320
 FAW  H43  H  HCH2  0   0.207   -7.5601   0.7941  -1.2319
 FAW  H44  H  HCH2  0   0.206   -9.6708  -0.3573  -0.5056
 FAW  H45  H  HCH2  0   0.206   -9.3454   0.1060   1.1491
 FAW  H46  H  HCH2  0   0.206   -9.4450   2.5242   0.4862
 FAW  H47  H  HCH2  0   0.206   -9.7772   2.0526  -1.1658
 FAW  H48  H  HCH2  0   0.206  -11.8686   0.8925  -0.4073
 FAW  H49  H  HCH2  0   0.206  -11.5388   1.3849   1.2384
 FAW  H50  H  HCH2  0   0.206  -11.6694   3.7900   0.5424
 FAW  H51  H  HCH2  0   0.206  -11.9988   3.2937  -1.1025
 FAW  H52  H  HCH2  0   0.206  -14.0800   2.1280  -0.3304
 FAW  H53  H  HCH2  0   0.206  -13.7532   2.6385   1.3104
 FAW  H54  H  HCH2  0   0.206  -13.8991   5.0357   0.5925
 FAW  H55  H  HCH2  0   0.205  -14.2249   4.5234  -1.0481
 FAW  H56  H  HCH2  0   0.210  -16.2999   3.3579  -0.2699
 FAW  H57  H  HCH2  0   0.210  -15.9773   3.8792   1.3670
 FAW  H58  H  HCH3  0   0.215  -16.1543   6.2857   0.6369
 FAW  H59  H  HCH3  0   0.215  -16.4971   5.7535  -1.0056
 FAW  H60  H  HCH3  0   0.225  -17.6354   5.3975   0.2903

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 FAW  C36  C35  single  1.522  0.020  1.522
 FAW  C35  CCB  single  1.524  0.020  1.524
 FAW  C33  C34  single  1.522  0.020  1.522
 FAW  C33  CCA  single  1.524  0.020  1.524
 FAW  CCB  CBB  single  1.523  0.020  1.523
 FAW  CBB  CAB  single  1.523  0.020  1.523
 FAW  CCA  CBA  single  1.523  0.020  1.523
 FAW  CAB  CB9  single  1.523  0.020  1.523
 FAW  CBA  CAA  single  1.524  0.020  1.524
 FAW  CA9  CAA  single  1.523  0.020  1.523
 FAW  CA9  CA8  single  1.524  0.020  1.524
 FAW  CB9  CB8  single  1.523  0.020  1.523
 FAW  CA7  CA8  single  1.523  0.020  1.523
 FAW  CA7  CA6  single  1.524  0.020  1.524
 FAW  CB8  CB7  single  1.523  0.020  1.523
 FAW  CB7  CB6  single  1.523  0.020  1.523
 FAW  CA6  CA5  single  1.523  0.020  1.523
 FAW  CB6  CB5  single  1.523  0.020  1.523
 FAW  CB5  CB4  single  1.523  0.020  1.523
 FAW  CA5  CA4  single  1.524  0.020  1.524
 FAW  CA4  CA3  single  1.523  0.020  1.523
 FAW  CB4  CB3  single  1.523  0.020  1.523
 FAW  CB3  CB2  single  1.521  0.020  1.521
 FAW  CA3  CA2  single  1.520  0.020  1.520
 FAW  CA2  CA1  single  1.505  0.020  1.505
 FAW  CB2  CB1  single  1.504  0.020  1.504
 FAW  CB1  OB1  double  1.205  0.020  1.205
 FAW  CB1  OG2  single  1.332  0.020  1.332
 FAW  CA1  OG1  single  1.329  0.020  1.329
 FAW  CA1  OA1  double  1.206  0.020  1.206
 FAW  OG1  CG1  single  1.425  0.020  1.425
 FAW  OG2  CG2  single  1.433  0.020  1.433
 FAW  CG1  CG2  single  1.510  0.020  1.510
 FAW  CG2  CG3  single  1.518  0.020  1.518
 FAW  OXT  CG3  single  1.403  0.020  1.403
 FAW  CA2  H1   single  0.970  0.020  1.090
 FAW  CA2  H2   single  0.970  0.020  1.090
 FAW  CA3  H3   single  0.970  0.020  1.090
 FAW  CA3  H4   single  0.970  0.020  1.090
 FAW  CA4  H5   single  0.970  0.020  1.090
 FAW  CA4  H6   single  0.970  0.020  1.090
 FAW  CA5  H7   single  0.970  0.020  1.090
 FAW  CA5  H8   single  0.970  0.020  1.090
 FAW  CA6  H9   single  0.970  0.020  1.090
 FAW  CA6  H10  single  0.970  0.020  1.090
 FAW  CA7  H11  single  0.970  0.020  1.090
 FAW  CA7  H12  single  0.970  0.020  1.090
 FAW  CA8  H13  single  0.970  0.020  1.090
 FAW  CA8  H14  single  0.970  0.020  1.090
 FAW  CA9  H15  single  0.970  0.020  1.090
 FAW  CA9  H16  single  0.970  0.020  1.090
 FAW  CAA  H17  single  0.970  0.020  1.090
 FAW  CAA  H18  single  0.970  0.020  1.090
 FAW  CBA  H19  single  0.970  0.020  1.090
 FAW  CBA  H20  single  0.970  0.020  1.090
 FAW  CCA  H21  single  0.970  0.020  1.090
 FAW  CCA  H22  single  0.970  0.020  1.090
 FAW  C33  H23  single  0.970  0.020  1.090
 FAW  C33  H24  single  0.970  0.020  1.090
 FAW  C34  H25  single  0.970  0.020  1.090
 FAW  C34  H26  single  0.970  0.020  1.090
 FAW  C34  H27  single  0.970  0.020  1.090
 FAW  CG1  H28  single  0.970  0.020  1.090
 FAW  CG1  H29  single  0.970  0.020  1.090
 FAW  CG2  H30  single  0.970  0.020  1.090
 FAW  CG3  H31  single  0.970  0.020  1.090
 FAW  CG3  H32  single  0.970  0.020  1.090
 FAW  OXT  H33  single  0.850  0.020  0.980
 FAW  CB2  H34  single  0.970  0.020  1.090
 FAW  CB2  H35  single  0.970  0.020  1.090
 FAW  CB3  H36  single  0.970  0.020  1.090
 FAW  CB3  H37  single  0.970  0.020  1.090
 FAW  CB4  H38  single  0.970  0.020  1.090
 FAW  CB4  H39  single  0.970  0.020  1.090
 FAW  CB5  H40  single  0.970  0.020  1.090
 FAW  CB5  H41  single  0.970  0.020  1.090
 FAW  CB6  H42  single  0.970  0.020  1.090
 FAW  CB6  H43  single  0.970  0.020  1.090
 FAW  CB7  H44  single  0.970  0.020  1.090
 FAW  CB7  H45  single  0.970  0.020  1.090
 FAW  CB8  H46  single  0.970  0.020  1.090
 FAW  CB8  H47  single  0.970  0.020  1.090
 FAW  CB9  H48  single  0.970  0.020  1.090
 FAW  CB9  H49  single  0.970  0.020  1.090
 FAW  CAB  H50  single  0.970  0.020  1.090
 FAW  CAB  H51  single  0.970  0.020  1.090
 FAW  CBB  H52  single  0.970  0.020  1.090
 FAW  CBB  H53  single  0.970  0.020  1.090
 FAW  CCB  H54  single  0.970  0.020  1.090
 FAW  CCB  H55  single  0.970  0.020  1.090
 FAW  C35  H56  single  0.970  0.020  1.090
 FAW  C35  H57  single  0.970  0.020  1.090
 FAW  C36  H58  single  0.970  0.020  1.090
 FAW  C36  H59  single  0.970  0.020  1.090
 FAW  C36  H60  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 FAW  OG1  CA1  CA2  111.95  3.000
 FAW  OG1  CA1  OA1  123.04  3.000
 FAW  CA2  CA1  OA1  125.00  3.000
 FAW  H2   CA2  H1   105.44  3.000
 FAW  H2   CA2  CA3  110.83  3.000
 FAW  H1   CA2  CA3  110.61  3.000
 FAW  H2   CA2  CA1  108.71  3.000
 FAW  H1   CA2  CA1  107.94  3.000
 FAW  CA3  CA2  CA1  112.99  3.000
 FAW  H4   CA3  H3   106.25  3.000
 FAW  H4   CA3  CA4  108.97  3.000
 FAW  H3   CA3  CA4  109.29  3.000
 FAW  H4   CA3  CA2  109.55  3.000
 FAW  H3   CA3  CA2  109.64  3.000
 FAW  CA4  CA3  CA2  112.92  3.000
 FAW  H6   CA4  H5   106.14  3.000
 FAW  H6   CA4  CA5  109.61  3.000
 FAW  H5   CA4  CA5  109.49  3.000
 FAW  H6   CA4  CA3  109.99  3.000
 FAW  H5   CA4  CA3  109.56  3.000
 FAW  CA5  CA4  CA3  111.88  3.000
 FAW  H8   CA5  H7   105.85  3.000
 FAW  H8   CA5  CA6  109.14  3.000
 FAW  H7   CA5  CA6  109.26  3.000
 FAW  H8   CA5  CA4  109.02  3.000
 FAW  H7   CA5  CA4  109.16  3.000
 FAW  CA6  CA5  CA4  114.09  3.000
 FAW  H10  CA6  H9   106.05  3.000
 FAW  H10  CA6  CA7  109.52  3.000
 FAW  H9   CA6  CA7  109.43  3.000
 FAW  H10  CA6  CA5  109.66  3.000
 FAW  H9   CA6  CA5  109.45  3.000
 FAW  CA7  CA6  CA5  112.53  3.000
 FAW  H12  CA7  H11  105.85  3.000
 FAW  H12  CA7  CA8  109.20  3.000
 FAW  H11  CA7  CA8  109.25  3.000
 FAW  H12  CA7  CA6  109.13  3.000
 FAW  H11  CA7  CA6  109.20  3.000
 FAW  CA8  CA7  CA6  113.90  3.000
 FAW  H14  CA8  H13  106.00  3.000
 FAW  H14  CA8  CA9  109.46  3.000
 FAW  H13  CA8  CA9  109.39  3.000
 FAW  H14  CA8  CA7  109.54  3.000
 FAW  H13  CA8  CA7  109.41  3.000
 FAW  CA9  CA8  CA7  112.82  3.000
 FAW  H16  CA9  H15  105.89  3.000
 FAW  H16  CA9  CAA  109.27  3.000
 FAW  H15  CA9  CAA  109.27  3.000
 FAW  H16  CA9  CA8  109.21  3.000
 FAW  H15  CA9  CA8  109.25  3.000
 FAW  CAA  CA9  CA8  113.66  3.000
 FAW  H18  CAA  H17  105.98  3.000
 FAW  H18  CAA  CBA  109.40  3.000
 FAW  H17  CAA  CBA  109.35  3.000
 FAW  H18  CAA  CA9  109.45  3.000
 FAW  H17  CAA  CA9  109.36  3.000
 FAW  CBA  CAA  CA9  113.05  3.000
 FAW  H20  CBA  H19  105.92  3.000
 FAW  H20  CBA  CCA  109.32  3.000
 FAW  H19  CBA  CCA  109.31  3.000
 FAW  H20  CBA  CAA  109.28  3.000
 FAW  H19  CBA  CAA  109.30  3.000
 FAW  CCA  CBA  CAA  113.44  3.000
 FAW  H22  CCA  H21  105.94  3.000
 FAW  H22  CCA  C33  109.31  3.000
 FAW  H21  CCA  C33  109.25  3.000
 FAW  H22  CCA  CBA  109.42  3.000
 FAW  H21  CCA  CBA  109.35  3.000
 FAW  C33  CCA  CBA  113.31  3.000
 FAW  H24  C33  H23  105.99  3.000
 FAW  H24  C33  C34  109.66  3.000
 FAW  H23  C33  C34  109.62  3.000
 FAW  H24  C33  CCA  109.26  3.000
 FAW  H23  C33  CCA  109.27  3.000
 FAW  C34  C33  CCA  112.81  3.000
 FAW  H27  C34  H26  107.63  3.000
 FAW  H27  C34  H25  107.44  3.000
 FAW  H26  C34  H25  107.68  3.000
 FAW  H27  C34  C33  111.06  3.000
 FAW  H26  C34  C33  111.73  3.000
 FAW  H25  C34  C33  111.10  3.000
 FAW  CG1  OG1  CA1  116.90  3.000
 FAW  H29  CG1  H28  107.62  3.000
 FAW  H29  CG1  CG2  109.43  3.000
 FAW  H28  CG1  CG2  108.05  3.000
 FAW  H29  CG1  OG1  110.35  3.000
 FAW  H28  CG1  OG1  110.54  3.000
 FAW  CG2  CG1  OG1  110.77  3.000
 FAW  H30  CG2  OG2  110.07  3.000
 FAW  H30  CG2  CG3  106.49  3.000
 FAW  OG2  CG2  CG3  111.06  3.000
 FAW  H30  CG2  CG1  104.97  3.000
 FAW  CG3  CG2  CG1  116.15  3.000
 FAW  OG2  CG2  CG1  107.86  3.000
 FAW  H32  CG3  H31  106.39  3.000
 FAW  H32  CG3  OXT  111.49  3.000
 FAW  H31  CG3  OXT  112.52  3.000
 FAW  H32  CG3  CG2  108.12  3.000
 FAW  H31  CG3  CG2  107.05  3.000
 FAW  OXT  CG3  CG2  111.00  3.000
 FAW  H33  OXT  CG3  107.58  3.000
 FAW  CB1  OG2  CG2  118.62  3.000
 FAW  CB2  CB1  OB1  124.78  3.000
 FAW  OB1  CB1  OG2  123.45  3.000
 FAW  CB2  CB1  OG2  111.77  3.000
 FAW  H35  CB2  H34  105.56  3.000
 FAW  H35  CB2  CB3  110.34  3.000
 FAW  H34  CB2  CB3  110.92  3.000
 FAW  H35  CB2  CB1  107.50  3.000
 FAW  H34  CB2  CB1  109.11  3.000
 FAW  CB3  CB2  CB1  113.08  3.000
 FAW  H37  CB3  H36  106.35  3.000
 FAW  H37  CB3  CB4  109.31  3.000
 FAW  H36  CB3  CB4  109.15  3.000
 FAW  H37  CB3  CB2  109.51  3.000
 FAW  H36  CB3  CB2  109.76  3.000
 FAW  CB4  CB3  CB2  112.57  3.000
 FAW  H39  CB4  H38  106.10  3.000
 FAW  H39  CB4  CB5  109.52  3.000
 FAW  H38  CB4  CB5  109.46  3.000
 FAW  H39  CB4  CB3  109.52  3.000
 FAW  H38  CB4  CB3  109.83  3.000
 FAW  CB5  CB4  CB3  112.23  3.000
 FAW  H41  CB5  H40  105.91  3.000
 FAW  H41  CB5  CB6  109.33  3.000
 FAW  H40  CB5  CB6  109.21  3.000
 FAW  H41  CB5  CB4  109.14  3.000
 FAW  H40  CB5  CB4  109.24  3.000
 FAW  CB6  CB5  CB4  113.73  3.000
 FAW  H43  CB6  H42  106.01  3.000
 FAW  H43  CB6  CB7  109.40  3.000
 FAW  H42  CB6  CB7  109.42  3.000
 FAW  H43  CB6  CB5  109.38  3.000
 FAW  H42  CB6  CB5  109.56  3.000
 FAW  CB7  CB6  CB5  112.84  3.000
 FAW  H45  CB7  H44  105.88  3.000
 FAW  H45  CB7  CB8  109.34  3.000
 FAW  H44  CB7  CB8  109.24  3.000
 FAW  H45  CB7  CB6  109.20  3.000
 FAW  H44  CB7  CB6  109.26  3.000
 FAW  CB8  CB7  CB6  113.63  3.000
 FAW  H47  CB8  H46  105.97  3.000
 FAW  H47  CB8  CB9  109.35  3.000
 FAW  H46  CB8  CB9  109.40  3.000
 FAW  H47  CB8  CB7  109.35  3.000
 FAW  H46  CB8  CB7  109.49  3.000
 FAW  CB9  CB8  CB7  113.04  3.000
 FAW  H49  CB9  H48  105.89  3.000
 FAW  H49  CB9  CAB  109.36  3.000
 FAW  H48  CB9  CAB  109.27  3.000
 FAW  H49  CB9  CB8  109.24  3.000
 FAW  H48  CB9  CB8  109.28  3.000
 FAW  CAB  CB9  CB8  113.51  3.000
 FAW  H51  CAB  H50  105.94  3.000
 FAW  H51  CAB  CBB  109.30  3.000
 FAW  H50  CAB  CBB  109.38  3.000
 FAW  H51  CAB  CB9  109.34  3.000
 FAW  H50  CAB  CB9  109.45  3.000
 FAW  CBB  CAB  CB9  113.18  3.000
 FAW  H53  CBB  H52  105.90  3.000
 FAW  H53  CBB  CCB  109.36  3.000
 FAW  H52  CBB  CCB  109.32  3.000
 FAW  H53  CBB  CAB  109.27  3.000
 FAW  H52  CBB  CAB  109.30  3.000
 FAW  CCB  CBB  CAB  113.41  3.000
 FAW  H55  CCB  H54  105.90  3.000
 FAW  H55  CCB  C35  109.24  3.000
 FAW  H54  CCB  C35  109.33  3.000
 FAW  H55  CCB  CBB  109.37  3.000
 FAW  H54  CCB  CBB  109.44  3.000
 FAW  C35  CCB  CBB  113.30  3.000
 FAW  H57  C35  H56  105.98  3.000
 FAW  H57  C35  C36  109.59  3.000
 FAW  H56  C35  C36  109.64  3.000
 FAW  H57  C35  CCB  109.24  3.000
 FAW  H56  C35  CCB  109.22  3.000
 FAW  C36  C35  CCB  112.93  3.000
 FAW  H60  C36  H59  107.60  3.000
 FAW  H60  C36  H58  107.62  3.000
 FAW  H59  C36  H58  107.44  3.000
 FAW  H60  C36  C35  111.65  3.000
 FAW  H59  C36  C35  111.18  3.000
 FAW  H58  C36  C35  111.15  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FAW  Var_01  CA3  CA2  CA1  OA1    -1.29  30.0  2
 FAW  Var_02  CA4  CA3  CA2  CA1   176.63  30.0  1
 FAW  Var_03  CG2  CG1  OG1  CA1  -177.35  30.0  3
 FAW  Var_04  CA5  CA4  CA3  CA2  -179.54  30.0  2
 FAW  Var_05  CA6  CA5  CA4  CA3   178.60  30.0  1
 FAW  Var_06  CA7  CA6  CA5  CA4  -179.65  30.0  1
 FAW  Var_07  CA8  CA7  CA6  CA5   179.38  30.0  1
 FAW  Var_08  CA9  CA8  CA7  CA6  -179.72  30.0  3
 FAW  Var_09  CAA  CA9  CA8  CA7   179.76  30.0  1
 FAW  Var_10  CBA  CAA  CA9  CA8  -179.75  30.0  3
 FAW  Var_11  CCA  CBA  CAA  CA9   179.86  30.0  1
 FAW  Var_12  C33  CCA  CBA  CAA  -179.61  30.0  1
 FAW  Var_13  C34  C33  CCA  CBA   179.91  30.0  1
 FAW  Var_14  CB2  CB1  OG2  CG2  -179.50  30.0  2
 FAW  Var_15  CB3  CB2  CB1  OG2  -167.11  30.0  1
 FAW  Var_16  CB4  CB3  CB2  CB1  -178.58  30.0  1
 FAW  Var_17  CB5  CB4  CB3  CB2  -178.80  30.0  1
 FAW  Var_18  CB6  CB5  CB4  CB3  -178.42  30.0  1
 FAW  Var_19  CB7  CB6  CB5  CB4  -179.36  30.0  1
 FAW  Var_20  CB8  CB7  CB6  CB5  -178.78  30.0  1
 FAW  Var_21  CB9  CB8  CB7  CB6  -179.73  30.0  1
 FAW  Var_22  CAB  CB9  CB8  CB7  -179.13  30.0  1
 FAW  Var_23  CBB  CAB  CB9  CB8   179.97  30.0  1
 FAW  Var_24  CCB  CBB  CAB  CB9  -179.39  30.0  1
 FAW  Var_25  C35  CCB  CBB  CAB   179.93  30.0  1
 FAW  Var_26  C36  C35  CCB  CBB  -179.63  30.0  1
 FAW  Var_27  H25  C34  C33  CCA    60.33  30.0  3
 FAW  Var_28  H58  C36  C35  CCB   -59.17  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FAW  chir_01  CG2  OG2  CG1  CG3  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FAW  plan-1  OG2  0.020
 FAW  plan-1  CB1  0.020
 FAW  plan-1  OB1  0.020
 FAW  plan-1  CB2  0.020
 FAW  plan-2  OA1  0.020
 FAW  plan-2  CA1  0.020
 FAW  plan-2  CA2  0.020
 FAW  plan-2  OG1  0.020

