# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 04:19:28 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
#
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
 CXG  CXG  'methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate'  ligand  106  51  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CXG
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
 CXG  CAA   C  CH2   0  -0.458   -2.0845   1.9199  -0.6321
 CXG  CBK   C  C     0   0.554   -4.5313   1.5591  -0.2097
 CXG  OAI   O  O     0  -0.495   -4.7351   2.6884   0.2142
 CXG  N     N  NH1   0  -0.623   -5.4780   0.7710  -0.7336
 CXG  CA    C  CH1   0  -0.164   -6.8880   1.0701  -0.6694
 CXG  CB    C  CT    0  -0.090   -7.4808   1.4909  -2.0433
 CXG  CG1   C  CH3   0  -0.641   -6.7745   2.7702  -2.4976
 CXG  CAE   C  CH3   0  -0.648   -7.2909   0.4100  -3.1074
 CXG  CG2   C  CH3   0  -0.656   -8.9730   1.7887  -1.8833
 CXG  C     C  C     0   0.579   -7.5803  -0.1549  -0.0725
 CXG  O     O  O     0  -0.492   -7.2787  -1.2894  -0.4165
 CXG  NBG   N  NH1   0  -0.621   -8.5338   0.0994   0.8288
 CXG  CBA   C  CH2   0  -0.536   -2.9051   0.5881   1.3734
 CXG  CBO   C  CR6   0   0.136   -3.9313  -0.3548   1.9388
 CXG  CAT   C  CR16  0  -0.301   -3.7779  -1.7338   1.8145
 CXG  CAP   C  CR16  0  -0.243   -4.7360  -2.6041   2.3142
 CXG  CAN   C  CR16  0  -0.264   -5.8674  -2.1073   2.9477
 CXG  CAQ   C  CR16  0  -0.230   -6.0279  -0.7359   3.0839
 CXG  CAU   C  CR16  0  -0.298   -5.0663   0.1308   2.5838
 CXG  OAM   O  OH1   0  -0.655   -3.0610  -0.2934  -0.8178
 CXG  CBC   C  CH2   0  -0.257    0.3401   2.2318  -1.2611
 CXG  NBW   N  NT    0  -0.275    1.7154   1.8896  -0.9296
 CXG  NBH   N  NH1   0  -0.515    1.9889   0.5536  -1.1329
 CXG  CBN   C  C     0   0.594    2.3111  -0.2555  -0.1058
 CXG  OAL   O  O     0  -0.469    2.2746   0.0819   1.0620
 CXG  CBV   C  CH1   0  -0.180    2.7236  -1.6738  -0.5145
 CXG  CBY   C  CT    0  -0.087    1.5097  -2.6345  -0.7035
 CXG  CAF   C  CH3   0  -0.645    2.0442  -4.0496  -0.9377
 CXG  CAG   C  CH3   0  -0.654    0.5979  -2.6374   0.5237
 CXG  CAH   C  CH3   0  -0.668    0.6982  -2.2278  -1.9356
 CXG  NBF   N  NH1   0  -0.653    3.6502  -2.1400   0.4839
 CXG  CBL   C  C     0   0.757    4.8657  -2.6411   0.1935
 CXG  OAJ   O  O     0  -0.516    5.3026  -2.8450  -0.9203
 CXG  OBJ   O  O2    0  -0.481    5.5377  -2.9083   1.3185
 CXG  CAB   C  CH3   0  -0.419    6.8016  -3.5453   1.1810
 CXG  CBB   C  CH2   0  -0.357    2.7081   2.7215  -1.6022
 CXG  CBP   C  CR6   0   0.087    4.0893   2.3183  -1.1727
 CXG  CAW   C  CR16  0  -0.287    4.9292   1.6208  -2.0313
 CXG  CAY   C  CR16  0  -0.294    6.1647   1.1612  -1.6029
 CXG  CAX   C  CR16  0  -0.249    4.5227   2.5591   0.1272
 CXG  CAZ   C  CR16  0  -0.303    5.7599   2.1100   0.5563
 CXG  CBQ   C  CR6   0   0.085    6.5987   1.3921  -0.2989
 CXG  CBR   C  CR6   0   0.087    7.9046   0.8820   0.1627
 CXG  CAV   C  CR16  0  -0.313    8.7010   1.6238   1.0367
 CXG  C1    C  CT    0   0.111   -3.1314   0.9260  -0.1130
 CXG  CAR   C  CR16  0  -0.240    9.9281   1.1389   1.4651
 CXG  C9    C  CH3   0  -0.521   -9.3061  -0.9482   1.4519
 CXG  CAO   C  CR16  0  -0.268   10.3847  -0.0967   1.0256
 CXG  C24   C  CH2   0  -0.471   -0.6476   1.4736  -0.3908
 CXG  CAS   C  CR16  0  -0.241    9.6009  -0.8447   0.1570
 CXG  C53   C  CR16  0  -0.313    8.3725  -0.3608  -0.2682
 CXG  HAA1  H  HCH2  0   0.240   -2.2531   2.0598  -1.7080
 CXG  HAA2  H  HCH2  0   0.251   -2.2506   2.8970  -0.1776
 CXG  H241  H  HCH2  0   0.238   -0.3718   1.6226   0.6549
 CXG  H242  H  HCH2  0   0.238   -0.5581   0.4039  -0.5904
 CXG  H     H  HNH1  0   0.395   -5.2195  -0.1801  -0.9520
 CXG  HA    H  HCH1  0   0.266   -7.0107   1.9194   0.0079
 CXG  HAE1  H  HCH3  0   0.232   -7.8089  -0.5145  -2.8543
 CXG  HAE2  H  HCH3  0   0.227   -7.6896   0.7619  -4.0606
 CXG  HAE3  H  HCH3  0   0.224   -6.2367   0.1753  -3.2643
 CXG  HG21  H  HCH3  0   0.226   -9.1534   2.5429  -1.1131
 CXG  HG22  H  HCH3  0   0.235   -9.3793   2.1753  -2.8191
 CXG  HG23  H  HCH3  0   0.233   -9.5495   0.9001  -1.6232
 CXG  HG11  H  HCH3  0   0.230   -5.7108   2.6070  -2.6730
 CXG  HG12  H  HCH3  0   0.229   -7.2119   3.1234  -3.4334
 CXG  HG13  H  HCH3  0   0.225   -6.8751   3.5663  -1.7576
 CXG  HBG   H  HNH1  0   0.403   -8.7172   1.0502   1.0987
 CXG  H91C  H  HCH3  0   0.240   -9.8686  -1.5245   0.7168
 CXG  H92C  H  HCH3  0   0.241   -8.6680  -1.6339   2.0095
 CXG  H93C  H  HCH3  0   0.250  -10.0100  -0.4929   2.1425
 CXG  HBA1  H  HCH2  0   0.262   -2.9010   1.5195   1.9421
 CXG  HBA2  H  HCH2  0   0.268   -1.9105   0.1495   1.4746
 CXG  HAT   H  HCR6  0   0.235   -2.8962  -2.1321   1.3278
 CXG  HAU   H  HCR6  0   0.243   -5.2011   1.1999   2.6996
 CXG  HAP   H  HCR6  0   0.248   -4.5970  -3.6728   2.2100
 CXG  HAN   H  HCR6  0   0.248   -6.6151  -2.7851   3.3397
 CXG  HAQ   H  HCR6  0   0.247   -6.9024  -0.3371   3.5816
 CXG  HAM   H  HOH1  0   0.453   -2.9398  -0.1113  -1.7562
 CXG  HBC1  H  HCH2  0   0.240    0.2350   3.3063  -1.0919
 CXG  HBC2  H  HCH2  0   0.205    0.1207   2.0563  -2.3268
 CXG  HBH   H  HNH1  0   0.390    2.0830   0.2152  -2.0845
 CXG  HBB1  H  HCH2  0   0.227    2.6205   2.6571  -2.6978
 CXG  HBB2  H  HCH2  0   0.262    2.5016   3.7583  -1.3282
 CXG  HBV   H  HCH1  0   0.274    3.2606  -1.6343  -1.4665
 CXG  HBF   H  HNH1  0   0.395    3.4369  -1.9261   1.4460
 CXG  HAH1  H  HCH3  0   0.232    1.3177  -2.2008  -2.8356
 CXG  HAH2  H  HCH3  0   0.240   -0.0960  -2.9554  -2.1086
 CXG  HAH3  H  HCH3  0   0.234    0.2176  -1.2563  -1.8258
 CXG  HAF1  H  HCH3  0   0.232    2.5574  -4.4434  -0.0608
 CXG  HAF2  H  HCH3  0   0.232    1.2163  -4.7249  -1.1617
 CXG  HAF3  H  HCH3  0   0.228    2.7370  -4.0850  -1.7807
 CXG  HAG1  H  HCH3  0   0.229    0.1308  -1.6660   0.6931
 CXG  HAG2  H  HCH3  0   0.234   -0.2053  -3.3635   0.3844
 CXG  HAG3  H  HCH3  0   0.230    1.1321  -2.9181   1.4330
 CXG  HAB1  H  HCH3  0   0.248    7.1631  -3.7102   2.1922
 CXG  HAB2  H  HCH3  0   0.234    6.7167  -4.5055   0.6717
 CXG  HAB3  H  HCH3  0   0.233    7.5164  -2.9196   0.6477
 CXG  HAW   H  HCR6  0   0.249    4.6155   1.4257  -3.0502
 CXG  HAX   H  HCR6  0   0.245    3.8796   3.0915   0.8172
 CXG  HAY   H  HCR6  0   0.250    6.7985   0.6266  -2.2990
 CXG  HAZ   H  HCR6  0   0.249    6.0634   2.2943   1.5796
 CXG  HAV   H  HCR6  0   0.253    8.3703   2.5991   1.3720
 CXG  H53   H  HCR6  0   0.253    7.7570  -0.9683  -0.9208
 CXG  HAR   H  HCR6  0   0.258   10.5318   1.7320   2.1396
 CXG  HAO   H  HCR6  0   0.257   11.3426  -0.4736   1.3590
 CXG  HAS   H  HCR6  0   0.259    9.9416  -1.8135  -0.1853

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
 CXG  CAA  C1    single    1.534  0.020  1.534
 CXG  CAA  C24   single    1.524  0.020  1.524
 CXG  CBK  OAI   double    1.223  0.020  1.223
 CXG  CBK  N     single    1.339  0.020  1.339
 CXG  CBK  C1    single    1.539  0.020  1.539
 CXG  N    CA    single    1.443  0.020  1.443
 CXG  CA   CB    single    1.554  0.020  1.554
 CXG  CA   C     single    1.528  0.020  1.528
 CXG  CB   CAE   single    1.529  0.020  1.529
 CXG  CB   CG2   single    1.530  0.020  1.530
 CXG  CB   CG1   single    1.530  0.020  1.530
 CXG  C    O     double    1.223  0.020  1.223
 CXG  C    NBG   single    1.337  0.020  1.337
 CXG  NBG  C9    single    1.443  0.020  1.443
 CXG  CBA  CBO   single    1.504  0.020  1.504
 CXG  CBA  C1    single    1.541  0.020  1.541
 CXG  CBO  CAT   aromatic  1.393  0.020  1.393
 CXG  CBO  CAU   aromatic  1.393  0.020  1.393
 CXG  CAT  CAP   aromatic  1.387  0.020  1.387
 CXG  CAP  CAN   aromatic  1.389  0.020  1.389
 CXG  CAN  CAQ   aromatic  1.387  0.020  1.387
 CXG  CAQ  CAU   aromatic  1.388  0.020  1.388
 CXG  OAM  C1    single    1.410  0.020  1.410
 CXG  CBC  NBW   single    1.456  0.020  1.456
 CXG  CBC  C24   single    1.519  0.020  1.519
 CXG  NBW  NBH   single    1.379  0.020  1.379
 CXG  NBW  CBB   single    1.459  0.020  1.459
 CXG  NBH  CBN   single    1.347  0.020  1.347
 CXG  CBN  OAL   double    1.216  0.020  1.216
 CXG  CBN  CBV   single    1.533  0.020  1.533
 CXG  CBV  CBY   single    1.559  0.020  1.559
 CXG  CBV  NBF   single    1.440  0.020  1.440
 CXG  CBY  CAH   single    1.530  0.020  1.530
 CXG  CBY  CAF   single    1.531  0.020  1.531
 CXG  CBY  CAG   single    1.529  0.020  1.529
 CXG  NBF  CBL   single    1.346  0.020  1.346
 CXG  CBL  OAJ   double    1.214  0.020  1.214
 CXG  CBL  OBJ   single    1.337  0.020  1.337
 CXG  OBJ  CAB   single    1.422  0.020  1.422
 CXG  CBB  CBP   single    1.502  0.020  1.502
 CXG  CBP  CAW   aromatic  1.389  0.020  1.389
 CXG  CBP  CAX   aromatic  1.391  0.020  1.391
 CXG  CAW  CAY   aromatic  1.386  0.020  1.386
 CXG  CAY  CBQ   aromatic  1.394  0.020  1.394
 CXG  CAX  CAZ   aromatic  1.384  0.020  1.384
 CXG  CAZ  CBQ   aromatic  1.397  0.020  1.397
 CXG  CBQ  CBR   single    1.476  0.020  1.476
 CXG  CBR  CAV   aromatic  1.396  0.020  1.396
 CXG  CBR  C53   aromatic  1.396  0.020  1.396
 CXG  CAV  CAR   aromatic  1.387  0.020  1.387
 CXG  CAR  CAO   aromatic  1.389  0.020  1.389
 CXG  CAO  CAS   aromatic  1.389  0.020  1.389
 CXG  CAS  C53   aromatic  1.387  0.020  1.387
 CXG  CAA  HAA1  single    0.970  0.020  1.090
 CXG  CAA  HAA2  single    0.970  0.020  1.090
 CXG  C24  H241  single    0.970  0.020  1.090
 CXG  C24  H242  single    0.970  0.020  1.090
 CXG  N    H     single    0.860  0.020  1.020
 CXG  CA   HA    single    0.970  0.020  1.090
 CXG  CAE  HAE1  single    0.970  0.020  1.090
 CXG  CAE  HAE2  single    0.970  0.020  1.090
 CXG  CAE  HAE3  single    0.970  0.020  1.090
 CXG  CG2  HG21  single    0.970  0.020  1.090
 CXG  CG2  HG22  single    0.970  0.020  1.090
 CXG  CG2  HG23  single    0.970  0.020  1.090
 CXG  CG1  HG11  single    0.970  0.020  1.090
 CXG  CG1  HG12  single    0.970  0.020  1.090
 CXG  CG1  HG13  single    0.970  0.020  1.090
 CXG  NBG  HBG   single    0.860  0.020  1.020
 CXG  C9   H91C  single    0.970  0.020  1.090
 CXG  C9   H92C  single    0.970  0.020  1.090
 CXG  C9   H93C  single    0.970  0.020  1.090
 CXG  CBA  HBA1  single    0.970  0.020  1.090
 CXG  CBA  HBA2  single    0.970  0.020  1.090
 CXG  CAT  HAT   single    0.930  0.020  1.080
 CXG  CAU  HAU   single    0.930  0.020  1.080
 CXG  CAP  HAP   single    0.930  0.020  1.080
 CXG  CAN  HAN   single    0.930  0.020  1.080
 CXG  CAQ  HAQ   single    0.930  0.020  1.080
 CXG  OAM  HAM   single    0.850  0.020  0.980
 CXG  CBC  HBC1  single    0.970  0.020  1.090
 CXG  CBC  HBC2  single    0.970  0.020  1.090
 CXG  NBH  HBH   single    0.860  0.020  1.020
 CXG  CBB  HBB1  single    0.970  0.020  1.090
 CXG  CBB  HBB2  single    0.970  0.020  1.090
 CXG  CBV  HBV   single    0.970  0.020  1.090
 CXG  NBF  HBF   single    0.860  0.020  1.020
 CXG  CAH  HAH1  single    0.970  0.020  1.090
 CXG  CAH  HAH2  single    0.970  0.020  1.090
 CXG  CAH  HAH3  single    0.970  0.020  1.090
 CXG  CAF  HAF1  single    0.970  0.020  1.090
 CXG  CAF  HAF2  single    0.970  0.020  1.090
 CXG  CAF  HAF3  single    0.970  0.020  1.090
 CXG  CAG  HAG1  single    0.970  0.020  1.090
 CXG  CAG  HAG2  single    0.970  0.020  1.090
 CXG  CAG  HAG3  single    0.970  0.020  1.090
 CXG  CAB  HAB1  single    0.970  0.020  1.090
 CXG  CAB  HAB2  single    0.970  0.020  1.090
 CXG  CAB  HAB3  single    0.970  0.020  1.090
 CXG  CAW  HAW   single    0.930  0.020  1.080
 CXG  CAX  HAX   single    0.930  0.020  1.080
 CXG  CAY  HAY   single    0.930  0.020  1.080
 CXG  CAZ  HAZ   single    0.930  0.020  1.080
 CXG  CAV  HAV   single    0.930  0.020  1.080
 CXG  C53  H53   single    0.930  0.020  1.080
 CXG  CAR  HAR   single    0.930  0.020  1.080
 CXG  CAO  HAO   single    0.930  0.020  1.080
 CXG  CAS  HAS   single    0.930  0.020  1.080

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
 CXG  HAA2  CAA  HAA1  105.71  3.000
 CXG  HAA2  CAA  C24   109.88  3.000
 CXG  HAA1  CAA  C24   109.71  3.000
 CXG  HAA2  CAA  C1    109.61  3.000
 CXG  HAA1  CAA  C1    108.02  3.000
 CXG  C24   CAA  C1    113.59  3.000
 CXG  C1    CBK  N     115.19  3.000
 CXG  C1    CBK  OAI   120.62  3.000
 CXG  N     CBK  OAI   124.15  3.000
 CXG  H     N    CA    117.07  3.000
 CXG  H     N    CBK   117.28  3.000
 CXG  CA    N    CBK   123.48  3.000
 CXG  HA    CA   C     109.26  3.000
 CXG  HA    CA   CB    107.12  3.000
 CXG  C     CA   CB    112.92  3.000
 CXG  HA    CA   N     107.36  3.000
 CXG  C     CA   N     107.09  3.000
 CXG  CB    CA   N     112.92  3.000
 CXG  CG2   CB   CAE   109.37  3.000
 CXG  CG2   CB   CG1   108.57  3.000
 CXG  CAE   CB   CG1   109.10  3.000
 CXG  CG1   CB   CA    108.22  3.000
 CXG  CG2   CB   CA    109.40  3.000
 CXG  CAE   CB   CA    112.11  3.000
 CXG  HG13  CG1  HG12  107.95  3.000
 CXG  HG13  CG1  HG11  107.95  3.000
 CXG  HG12  CG1  HG11  107.54  3.000
 CXG  HG13  CG1  CB    111.46  3.000
 CXG  HG12  CG1  CB    109.88  3.000
 CXG  HG11  CG1  CB    111.89  3.000
 CXG  HAE3  CAE  HAE2  107.25  3.000
 CXG  HAE3  CAE  HAE1  108.07  3.000
 CXG  HAE2  CAE  HAE1  107.62  3.000
 CXG  HAE3  CAE  CB    111.85  3.000
 CXG  HAE2  CAE  CB    109.54  3.000
 CXG  HAE1  CAE  CB    112.29  3.000
 CXG  HG23  CG2  HG22  107.24  3.000
 CXG  HG23  CG2  HG21  107.88  3.000
 CXG  HG22  CG2  HG21  107.37  3.000
 CXG  HG23  CG2  CB    112.45  3.000
 CXG  HG22  CG2  CB    110.02  3.000
 CXG  HG21  CG2  CB    111.65  3.000
 CXG  NBG   C    O     122.82  3.000
 CXG  NBG   C    CA    115.72  3.000
 CXG  O     C    CA    121.46  3.000
 CXG  HBG   NBG  C9    118.24  3.000
 CXG  HBG   NBG  C     119.42  3.000
 CXG  C9    NBG  C     122.34  3.000
 CXG  HBA2  CBA  HBA1  106.93  3.000
 CXG  HBA2  CBA  C1    108.14  3.000
 CXG  HBA1  CBA  C1    108.43  3.000
 CXG  HBA2  CBA  CBO   109.56  3.000
 CXG  HBA1  CBA  CBO   109.98  3.000
 CXG  C1    CBA  CBO   113.57  3.000
 CXG  CAU   CBO  CAT   118.43  3.000
 CXG  CAU   CBO  CBA   120.76  3.000
 CXG  CAT   CBO  CBA   120.80  3.000
 CXG  HAT   CAT  CAP   119.56  3.000
 CXG  HAT   CAT  CBO   119.59  3.000
 CXG  CAP   CAT  CBO   120.85  3.000
 CXG  HAP   CAP  CAN   120.11  3.000
 CXG  HAP   CAP  CAT   119.72  3.000
 CXG  CAN   CAP  CAT   120.17  3.000
 CXG  HAN   CAN  CAQ   120.22  3.000
 CXG  HAN   CAN  CAP   120.26  3.000
 CXG  CAQ   CAN  CAP   119.52  3.000
 CXG  HAQ   CAQ  CAU   119.69  3.000
 CXG  HAQ   CAQ  CAN   120.19  3.000
 CXG  CAU   CAQ  CAN   120.12  3.000
 CXG  HAU   CAU  CAQ   119.43  3.000
 CXG  HAU   CAU  CBO   119.66  3.000
 CXG  CAQ   CAU  CBO   120.91  3.000
 CXG  HAM   OAM  C1    109.25  3.000
 CXG  HBC2  CBC  HBC1  106.69  3.000
 CXG  HBC2  CBC  C24   110.19  3.000
 CXG  HBC1  CBC  C24   109.84  3.000
 CXG  HBC2  CBC  NBW   111.77  3.000
 CXG  HBC1  CBC  NBW   106.66  3.000
 CXG  C24   CBC  NBW   111.50  3.000
 CXG  CBB   NBW  NBH   110.45  3.000
 CXG  CBB   NBW  CBC   113.81  3.000
 CXG  NBH   NBW  CBC   112.43  3.000
 CXG  HBH   NBH  CBN   119.53  3.000
 CXG  HBH   NBH  NBW   118.68  3.000
 CXG  CBN   NBH  NBW   121.14  3.000
 CXG  CBV   CBN  OAL   121.39  3.000
 CXG  CBV   CBN  NBH   114.65  3.000
 CXG  OAL   CBN  NBH   123.96  3.000
 CXG  HBV   CBV  NBF   107.41  3.000
 CXG  HBV   CBV  CBY   107.39  3.000
 CXG  NBF   CBV  CBY   112.68  3.000
 CXG  HBV   CBV  CBN   109.32  3.000
 CXG  NBF   CBV  CBN   106.73  3.000
 CXG  CBY   CBV  CBN   113.14  3.000
 CXG  CAH   CBY  CAG   109.30  3.000
 CXG  CAG   CBY  CAF   109.22  3.000
 CXG  CAH   CBY  CAF   107.92  3.000
 CXG  CAG   CBY  CBV   111.60  3.000
 CXG  CAF   CBY  CBV   108.44  3.000
 CXG  CAH   CBY  CBV   110.28  3.000
 CXG  HAF3  CAF  HAF2  107.63  3.000
 CXG  HAF3  CAF  HAF1  108.10  3.000
 CXG  HAF2  CAF  HAF1  107.38  3.000
 CXG  HAF3  CAF  CBY   111.69  3.000
 CXG  HAF2  CAF  CBY   109.79  3.000
 CXG  HAF1  CAF  CBY   112.06  3.000
 CXG  HAG3  CAG  HAG2  107.18  3.000
 CXG  HAG3  CAG  HAG1  108.01  3.000
 CXG  HAG2  CAG  HAG1  107.27  3.000
 CXG  HAG3  CAG  CBY   112.17  3.000
 CXG  HAG2  CAG  CBY   109.73  3.000
 CXG  HAG1  CAG  CBY   112.22  3.000
 CXG  HAH3  CAH  HAH2  106.83  3.000
 CXG  HAH3  CAH  HAH1  108.12  3.000
 CXG  HAH2  CAH  HAH1  107.37  3.000
 CXG  HAH3  CAH  CBY   112.94  3.000
 CXG  HAH2  CAH  CBY   109.67  3.000
 CXG  HAH1  CAH  CBY   111.65  3.000
 CXG  HBF   NBF  CBL   118.41  3.000
 CXG  HBF   NBF  CBV   117.18  3.000
 CXG  CBL   NBF  CBV   123.50  3.000
 CXG  OBJ   CBL  OAJ   123.89  3.000
 CXG  OBJ   CBL  NBF   110.27  3.000
 CXG  OAJ   CBL  NBF   125.84  3.000
 CXG  CAB   OBJ  CBL   117.04  3.000
 CXG  HAB3  CAB  HAB2  109.17  3.000
 CXG  HAB3  CAB  HAB1  108.93  3.000
 CXG  HAB2  CAB  HAB1  109.08  3.000
 CXG  HAB3  CAB  OBJ   111.92  3.000
 CXG  HAB2  CAB  OBJ   111.75  3.000
 CXG  HAB1  CAB  OBJ   105.88  3.000
 CXG  HBB2  CBB  HBB1  106.87  3.000
 CXG  HBB2  CBB  CBP   110.92  3.000
 CXG  HBB1  CBB  CBP   110.01  3.000
 CXG  HBB2  CBB  NBW   107.27  3.000
 CXG  HBB1  CBB  NBW   111.78  3.000
 CXG  CBP   CBB  NBW   109.92  3.000
 CXG  CAX   CBP  CAW   118.43  3.000
 CXG  CAX   CBP  CBB   120.49  3.000
 CXG  CAW   CBP  CBB   120.95  3.000
 CXG  HAW   CAW  CAY   119.27  3.000
 CXG  HAW   CAW  CBP   119.77  3.000
 CXG  CAY   CAW  CBP   120.96  3.000
 CXG  HAY   CAY  CBQ   120.08  3.000
 CXG  HAY   CAY  CAW   119.13  3.000
 CXG  CBQ   CAY  CAW   120.79  3.000
 CXG  HAX   CAX  CAZ   119.51  3.000
 CXG  HAX   CAX  CBP   119.69  3.000
 CXG  CAZ   CAX  CBP   120.79  3.000
 CXG  HAZ   CAZ  CBQ   119.85  3.000
 CXG  HAZ   CAZ  CAX   119.21  3.000
 CXG  CBQ   CAZ  CAX   120.91  3.000
 CXG  CBR   CBQ  CAZ   121.16  3.000
 CXG  CBR   CBQ  CAY   120.73  3.000
 CXG  CAZ   CBQ  CAY   118.11  3.000
 CXG  C53   CBR  CAV   118.37  3.000
 CXG  C53   CBR  CBQ   120.50  3.000
 CXG  CAV   CBR  CBQ   121.13  3.000
 CXG  HAV   CAV  CAR   119.29  3.000
 CXG  HAV   CAV  CBR   119.88  3.000
 CXG  CAR   CAV  CBR   120.82  3.000
 CXG  OAM   C1   CBA   106.57  3.000
 CXG  OAM   C1   CBK   111.69  3.000
 CXG  CBA   C1   CBK   106.52  3.000
 CXG  OAM   C1   CAA   110.92  3.000
 CXG  CBA   C1   CAA   111.61  3.000
 CXG  CBK   C1   CAA   109.44  3.000
 CXG  HAR   CAR  CAO   120.10  3.000
 CXG  HAR   CAR  CAV   119.63  3.000
 CXG  CAO   CAR  CAV   120.27  3.000
 CXG  H93C  C9   H92C  108.53  3.000
 CXG  H93C  C9   H91C  108.42  3.000
 CXG  H92C  C9   H91C  108.32  3.000
 CXG  H93C  C9   NBG   108.48  3.000
 CXG  H92C  C9   NBG   111.36  3.000
 CXG  H91C  C9   NBG   111.64  3.000
 CXG  HAO   CAO  CAS   120.32  3.000
 CXG  HAO   CAO  CAR   120.23  3.000
 CXG  CAS   CAO  CAR   119.45  3.000
 CXG  H242  C24  H241  106.74  3.000
 CXG  H242  C24  CBC   109.32  3.000
 CXG  H241  C24  CBC   108.45  3.000
 CXG  H242  C24  CAA   109.59  3.000
 CXG  H241  C24  CAA   110.49  3.000
 CXG  CBC   C24  CAA   112.10  3.000
 CXG  HAS   CAS  C53   119.60  3.000
 CXG  HAS   CAS  CAO   120.15  3.000
 CXG  C53   CAS  CAO   120.25  3.000
 CXG  H53   C53  CAS   119.48  3.000
 CXG  H53   C53  CBR   119.65  3.000
 CXG  CAS   C53  CBR   120.84  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
 CXG  CONST_01  CAN   CAP  CAT  CBO     0.00   0.0  0
 CXG  CONST_02  CAN   CAQ  CAU  CBO     0.00   0.0  0
 CXG  CONST_03  CAQ   CAU  CBO  CAT     0.00   0.0  0
 CXG  CONST_04  CAQ   CAN  CAP  CAT     0.00   0.0  0
 CXG  CONST_05  CAU   CBO  CAT  CAP     0.00   0.0  0
 CXG  CONST_06  CAU   CAQ  CAN  CAP     0.00   0.0  0
 CXG  CONST_07  CBQ   CAY  CAW  CBP     0.00   0.0  0
 CXG  CONST_08  CBQ   CAZ  CAX  CBP     0.00   0.0  0
 CXG  CONST_09  CAZ   CAX  CBP  CAW     0.00   0.0  0
 CXG  CONST_10  CAZ   CBQ  CAY  CAW     0.00   0.0  0
 CXG  CONST_11  CBR   CBQ  CAY  CAW   180.00   0.0  0
 CXG  CONST_12  CAX   CBP  CAW  CAY     0.00   0.0  0
 CXG  CONST_13  CAX   CAZ  CBQ  CAY     0.00   0.0  0
 CXG  CONST_16  CBR   CBQ  CAZ  CAX   180.00   0.0  0
 CXG  CONST_19  CAR   CAV  CBR  CBQ   180.00   0.0  0
 CXG  CONST_20  CAS   C53  CBR  CBQ   180.00   0.0  0
 CXG  CONST_21  CAO   CAR  CAV  CBR     0.00   0.0  0
 CXG  CONST_22  CAO   CAS  C53  CBR     0.00   0.0  0
 CXG  CONST_23  CAS   C53  CBR  CAV     0.00   0.0  0
 CXG  CONST_24  CAS   CAO  CAR  CAV     0.00   0.0  0
 CXG  CONST_25  C53   CBR  CAV  CAR     0.00   0.0  0
 CXG  CONST_26  C53   CAS  CAO  CAR     0.00   0.0  0
 CXG  CONST_27  CAP   CAT  CBO  CBA   180.00   0.0  0
 CXG  CONST_28  CAQ   CAU  CBO  CBA   180.00   0.0  0
 CXG  CONST_29  CAY   CAW  CBP  CBB   180.00   0.0  0
 CXG  CONST_30  CAZ   CAX  CBP  CBB   180.00   0.0  0
 CXG  CONST_31  HAP   CAP  CAT  CBO   180.00   0.0  0
 CXG  CONST_32  HAQ   CAQ  CAU  CBO   180.00   0.0  0
 CXG  CONST_33  HAU   CAU  CBO  CAT   180.00   0.0  0
 CXG  CONST_34  HAN   CAN  CAP  CAT   180.00   0.0  0
 CXG  CONST_35  HAT   CAT  CAP  CAN   180.00   0.0  0
 CXG  CONST_36  HAY   CAY  CAW  CBP   180.00   0.0  0
 CXG  CONST_37  HAZ   CAZ  CAX  CBP   180.00   0.0  0
 CXG  CONST_38  HAX   CAX  CBP  CAW   180.00   0.0  0
 CXG  CONST_39  HAW   CAW  CBP  CAX   180.00   0.0  0
 CXG  CONST_40  HAV   CAV  CBR  CBQ     0.00   0.0  0
 CXG  CONST_41  H53   C53  CBR  CBQ     0.00   0.0  0
 CXG  CONST_42  HAR   CAR  CAV  CBR   180.00   0.0  0
 CXG  CONST_43  HAS   CAS  C53  CBR   180.00   0.0  0
 CXG  CONST_44  HAO   CAO  CAR  CAV   180.00   0.0  0
 CXG  CONST_45  CA    N    CBK  OAI     0.00   0.0  0
 CXG  CONST_46  C1    CBK  N    CA    180.00   0.0  0
 CXG  CONST_47  C9    NBG  C    CA    180.00   0.0  0
 CXG  CONST_48  C9    NBG  C    O       0.00   0.0  0
 CXG  CONST_49  OAL   CBN  NBH  NBW     0.00   0.0  0
 CXG  CONST_50  CBV   CBN  NBH  NBW   180.00   0.0  0
 CXG  CONST_51  H     N    CBK  OAI   180.00   0.0  0
 CXG  CONST_52  HBG   NBG  C    CA      0.00   0.0  0
 CXG  CONST_53  HBH   NBH  CBN  OAL   180.00   0.0  0
 CXG  Var_01    C1    CBA  CBO  CAT    85.80  30.0  2
 CXG  Var_02    CAW   CBP  CBB  NBW   106.92  30.0  2
 CXG  Var_03    CBP   CBB  NBW  CBC   178.57  30.0  3
 CXG  Var_04    NBW   CBC  C24  CAA   174.46  30.0  1
 CXG  Var_05    CBN   NBH  NBW  CBC  -115.75  30.0  2
 CXG  Var_06    C1    CAA  C24  CBC   162.62  30.0  1
 CXG  Var_07    C24   CBC  NBW  NBH    61.53  30.0  2
 CXG  Var_08    OAJ   CBL  NBF  CBV    -5.00  30.0  2
 CXG  Var_09    HAE1  CAE  CB   CA     62.45  30.0  3
 CXG  Var_10    HG21  CG2  CB   CA     55.57  30.0  3
 CXG  Var_11    HG11  CG1  CB   CA     63.96  30.0  3
 CXG  Var_12    H91C  C9   NBG  C     -60.69  30.0  3
 CXG  Var_13    HAH1  CAH  CBY  CBV    56.24  30.0  3
 CXG  Var_14    HAF1  CAF  CBY  CBV    65.81  30.0  3
 CXG  Var_15    HAG1  CAG  CBY  CBV    64.30  30.0  3
 CXG  Var_16    HAB1  CAB  OBJ  CBL  -177.77  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
 CXG  chir_01  CA   N    CB   C    negativ
 CXG  chir_02  CBV  CBN  CBY  NBF  positiv
 CXG  chir_03  C1   CBA  CBK  CAA  negativ

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
 CXG  plan-1  CBA  0.020
 CXG  plan-1  CBO  0.020
 CXG  plan-1  CAT  0.020
 CXG  plan-1  CAP  0.020
 CXG  plan-1  CAN  0.020
 CXG  plan-1  CAQ  0.020
 CXG  plan-1  CAU  0.020
 CXG  plan-1  HAT  0.020
 CXG  plan-1  HAU  0.020
 CXG  plan-1  HAP  0.020
 CXG  plan-1  HAN  0.020
 CXG  plan-1  HAQ  0.020
 CXG  plan-2  NBF  0.020
 CXG  plan-2  CBL  0.020
 CXG  plan-2  OAJ  0.020
 CXG  plan-2  OBJ  0.020
 CXG  plan-3  CBB  0.020
 CXG  plan-3  CBP  0.020
 CXG  plan-3  CAW  0.020
 CXG  plan-3  CAY  0.020
 CXG  plan-3  CAX  0.020
 CXG  plan-3  CAZ  0.020
 CXG  plan-3  CBQ  0.020
 CXG  plan-3  CBR  0.020
 CXG  plan-3  HAW  0.020
 CXG  plan-3  HAX  0.020
 CXG  plan-3  HAY  0.020
 CXG  plan-3  HAZ  0.020
 CXG  plan-4  CBQ  0.020
 CXG  plan-4  CBR  0.020
 CXG  plan-4  CAV  0.020
 CXG  plan-4  CAR  0.020
 CXG  plan-4  CAO  0.020
 CXG  plan-4  CAS  0.020
 CXG  plan-4  C53  0.020
 CXG  plan-4  HAV  0.020
 CXG  plan-4  H53  0.020
 CXG  plan-4  HAR  0.020
 CXG  plan-4  HAO  0.020
 CXG  plan-4  HAS  0.020
 CXG  plan-5  CBK  0.020
 CXG  plan-5  OAI  0.020
 CXG  plan-5  N    0.020
 CXG  plan-5  CA   0.020
 CXG  plan-5  C1   0.020
 CXG  plan-5  H    0.020
 CXG  plan-6  CA   0.020
 CXG  plan-6  C    0.020
 CXG  plan-6  O    0.020
 CXG  plan-6  NBG  0.020
 CXG  plan-6  C9   0.020
 CXG  plan-6  HBG  0.020
 CXG  plan-7  NBW  0.020
 CXG  plan-7  NBH  0.020
 CXG  plan-7  CBN  0.020
 CXG  plan-7  OAL  0.020
 CXG  plan-7  CBV  0.020
 CXG  plan-7  HBH  0.020

