# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:57:09 2020
#   Inital geometry file: a 228 line input string
#   Ligand name: N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C
#
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
 G64  G64  N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide  ligand  95  49  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G64
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
 G64  C2   C  CR6   0   0.406   8.0045  -3.4348   0.3372
 G64  O39  O  O2    0  -0.459   9.2042  -4.0230   0.3428
 G64  C40  C  CH3   0  -0.442   9.8582  -4.2655  -0.8912
 G64  C3   C  CR16  0  -0.335   7.4292  -3.1929   1.5885
 G64  C4   C  CR16  0  -0.222   6.1926  -2.5881   1.6822
 G64  C5   C  CR6   0  -0.207   5.5210  -2.2125   0.5240
 G64  C6   C  CR16  0  -0.197   6.0809  -2.4532  -0.7223
 G64  C7   C  CR16  0  -0.375   7.3183  -3.0628  -0.8219
 G64  S8   S  S     0   1.361   3.9540  -1.4155   0.6112
 G64  O9   O  OS    0  -0.662   3.0896  -1.9438  -0.4377
 G64  O10  O  OS    0  -0.656   3.4874  -1.4988   1.9911
 G64  N11  N  N     0  -0.591   4.3058   0.1391   0.1891
 G64  C12  C  CH2   0  -0.270   5.1376   0.8998   1.1230
 G64  C13  C  CH1   0  -0.265   6.1839   1.7648   0.4236
 G64  C14  C  CH3   0  -0.653   6.9745   2.5243   1.4845
 G64  C15  C  CH3   0  -0.644   7.1052   0.9314  -0.4581
 G64  C16  C  CH2   0  -0.334   3.3587   0.8484  -0.6617
 G64  C17  C  CH1   0   0.009   1.9992   1.1421  -0.0269
 G64  O18  O  OH1   0  -0.654   2.0846   2.0195   1.0740
 G64  C19  C  CH1   0  -0.094   0.9831   1.6245  -1.0721
 G64  N20  N  NH1   0  -0.654  -0.3074   1.7741  -0.4408
 G64  C21  C  C     0   0.553  -1.4453   1.2371  -0.9143
 G64  O22  O  O     0  -0.480  -1.4809   0.4520  -1.8506
 G64  C32  C  CH2   0  -0.556   1.3883   2.9320  -1.7750
 G64  C33  C  CR16  0  -0.309  -0.6486   4.2556  -2.4383
 G64  C34  C  CR16  0  -0.240  -1.6316   4.6077  -3.3538
 G64  C35  C  CR16  0  -0.272  -1.6167   4.0673  -4.6325
 G64  C36  C  CR16  0  -0.241  -0.6143   3.1732  -4.9873
 G64  C37  C  CR16  0  -0.295   0.3625   2.8216  -4.0666
 G64  C38  C  CR6   0   0.157   0.3581   3.3579  -2.7814
 G64  C51  C  CR6   0   0.004  -2.7029   1.6403  -0.2073
 G64  C52  C  CR16  0  -0.355  -2.8309   2.8520   0.4693
 G64  C53  C  CR6   0   0.131  -4.0250   3.2159   1.0807
 G64  C54  C  CR16  0  -0.306  -5.0942   2.3257   1.0260
 G64  C55  C  CR6   0  -0.027  -4.9834   1.1147   0.3531
 G64  C56  C  CR16  0  -0.325  -3.7950   0.7865  -0.2866
 G64  C57  C  CH3   0  -0.723  -4.1742   4.5438   1.7628
 G64  C58  C  C     0   0.524  -6.1606   0.2058   0.1781
 G64  O59  O  O     0  -0.479  -6.4517  -0.1815  -0.9470
 G64  N60  N  NT    0  -0.436  -6.8813  -0.1241   1.2661
 G64  C61  C  CH3   0  -0.543  -6.4541   0.0582   2.6408
 G64  C62  C  CH2   0  -0.433  -8.1106  -0.8825   1.0713
 G64  C63  C  CR5   0   0.120  -7.8823  -2.3522   0.9753
 G64  N64  N  N     0  -0.445  -7.5318  -3.1104   2.0810
 G64  C65  C  CR5   0   0.466  -7.4020  -4.3120   1.6413
 G64  O66  O  O     0  -0.424  -7.6436  -4.4169   0.3246
 G64  C67  C  CR5   0   0.299  -7.9504  -3.1609  -0.1045
 G64  C68  C  CH3   0  -0.749  -8.2647  -2.9684  -1.5354
 G64  C69  C  CH3   0  -0.753  -7.0448  -5.5383   2.3889
 G64  H1   H  HCH3  0   0.236   9.2836  -4.9391  -1.5310
 G64  H2   H  HCH3  0   0.236  10.0541  -3.3379  -1.4337
 G64  H3   H  HCH3  0   0.266  10.8059  -4.7374  -0.6469
 G64  H4   H  HCR6  0   0.278   7.9598  -3.4837   2.4859
 G64  H5   H  HCR6  0   0.285   5.7617  -2.4075   2.6574
 G64  H6   H  HCR6  0   0.285   5.5664  -2.1648  -1.6296
 G64  H7   H  HCR6  0   0.294   7.7307  -3.2385  -1.8053
 G64  H8   H  HCH2  0   0.258   4.5145   1.5065   1.7839
 G64  H9   H  HCH2  0   0.247   5.6730   0.1958   1.7662
 G64  H10  H  HCH1  0   0.232   5.6765   2.5072  -0.2023
 G64  H11  H  HCH3  0   0.219   7.5331   1.8358   2.1227
 G64  H12  H  HCH3  0   0.235   7.6917   3.2030   1.0216
 G64  H13  H  HCH3  0   0.230   6.3201   3.1173   2.1255
 G64  H14  H  HCH3  0   0.230   7.8802   1.5556  -0.9050
 G64  H15  H  HCH3  0   0.213   7.5996   0.1508   0.1259
 G64  H16  H  HCH3  0   0.234   6.5651   0.4430  -1.2691
 G64  H17  H  HCH2  0   0.269   3.8543   1.7762  -0.9538
 G64  H18  H  HCH2  0   0.277   3.2137   0.2869  -1.5855
 G64  H19  H  HCH1  0   0.255   1.5960   0.2105   0.3791
 G64  H20  H  HOH1  0   0.450   2.5049   2.8413   0.7988
 G64  H21  H  HCH1  0   0.273   0.8874   0.8414  -1.8258
 G64  H22  H  HNH1  0   0.398  -0.3407   2.3518   0.3844
 G64  H23  H  HCH2  0   0.250   1.5265   3.7263  -1.0351
 G64  H24  H  HCH2  0   0.269   2.3504   2.7877  -2.2722
 G64  H26  H  HCR6  0   0.252  -2.4082   5.3060  -3.0686
 G64  H27  H  HCR6  0   0.252  -2.3782   4.3441  -5.3502
 G64  H28  H  HCR6  0   0.252  -0.5925   2.7503  -5.9837
 G64  H29  H  HCR6  0   0.243   1.1409   2.1220  -4.3502
 G64  H30  H  HCR6  0   0.249  -2.0052   3.5533   0.5020
 G64  H31  H  HCR6  0   0.267  -6.0304   2.5987   1.5004
 G64  H32  H  HCR6  0   0.260  -3.7157  -0.1437  -0.8336
 G64  H33  H  HCH3  0   0.254  -4.7899   5.2203   1.1676
 G64  H34  H  HCH3  0   0.250  -4.6583   4.4381   2.7339
 G64  H35  H  HCH3  0   0.248  -3.2095   5.0251   1.9160
 G64  H36  H  HCH3  0   0.246  -7.0302   0.8412   3.1370
 G64  H37  H  HCH3  0   0.263  -6.5978  -0.8719   3.1890
 G64  H38  H  HCH3  0   0.264  -5.4004   0.3126   2.6975
 G64  H39  H  HCH2  0   0.275  -8.7633  -0.6651   1.9191
 G64  H40  H  HCH2  0   0.272  -8.6183  -0.5198   0.1789
 G64  H41  H  HCH3  0   0.256  -7.4135  -3.2220  -2.1696
 G64  H42  H  HCH3  0   0.253  -9.1085  -3.5856  -1.8472
 G64  H43  H  HCH3  0   0.260  -8.5164  -1.9282  -1.7216
 G64  H44  H  HCH3  0   0.266  -6.1407  -5.9985   1.9883
 G64  H45  H  HCH3  0   0.265  -6.8730  -5.2893   3.4326
 G64  H46  H  HCH3  0   0.266  -7.8437  -6.2788   2.3367
 G64  H25  H  HCR6  0   0.244  -0.6628   4.6870  -1.4441

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
 G64  C69  C65  single    1.480  0.020  1.480
 G64  C65  O66  aromatic  1.343  0.020  1.343
 G64  C65  N64  aromatic  1.286  0.020  1.286
 G64  O66  C67  aromatic  1.362  0.020  1.362
 G64  N64  C63  aromatic  1.386  0.020  1.386
 G64  C35  C36  aromatic  1.389  0.020  1.389
 G64  C35  C34  aromatic  1.388  0.020  1.388
 G64  C36  C37  aromatic  1.388  0.020  1.388
 G64  C67  C68  single    1.478  0.020  1.478
 G64  C67  C63  aromatic  1.351  0.020  1.351
 G64  C63  C62  single    1.490  0.020  1.490
 G64  C34  C33  aromatic  1.389  0.020  1.389
 G64  C37  C38  aromatic  1.393  0.020  1.393
 G64  C7   C6   aromatic  1.383  0.020  1.383
 G64  C7   C2   aromatic  1.397  0.020  1.397
 G64  O39  C2   single    1.336  0.020  1.336
 G64  O39  C40  single    1.417  0.020  1.417
 G64  C33  C38  aromatic  1.392  0.020  1.392
 G64  C38  C32  single    1.502  0.020  1.502
 G64  C6   C5   aromatic  1.387  0.020  1.387
 G64  O9   S8   double    1.458  0.020  1.458
 G64  C2   C3   aromatic  1.398  0.020  1.398
 G64  C62  N60  single    1.457  0.020  1.457
 G64  C5   C4   aromatic  1.391  0.020  1.391
 G64  C5   S8   single    1.760  0.020  1.760
 G64  C3   C4   aromatic  1.380  0.020  1.380
 G64  C32  C19  single    1.539  0.020  1.539
 G64  C61  N60  single    1.451  0.020  1.451
 G64  S8   O10  double    1.459  0.020  1.459
 G64  S8   N11  single    1.649  0.020  1.649
 G64  N60  C58  single    1.346  0.020  1.346
 G64  C19  N20  single    1.444  0.020  1.444
 G64  C19  C17  single    1.535  0.020  1.535
 G64  N11  C16  single    1.457  0.020  1.457
 G64  N11  C12  single    1.464  0.020  1.464
 G64  C16  C17  single    1.529  0.020  1.529
 G64  C58  O59  double    1.225  0.020  1.225
 G64  C58  C55  single    1.497  0.020  1.497
 G64  N20  C21  single    1.344  0.020  1.344
 G64  C56  C55  aromatic  1.389  0.020  1.389
 G64  C56  C51  aromatic  1.389  0.020  1.389
 G64  C17  O18  single    1.410  0.020  1.410
 G64  C21  O22  double    1.222  0.020  1.222
 G64  C21  C51  single    1.498  0.020  1.498
 G64  C55  C54  aromatic  1.390  0.020  1.390
 G64  C12  C13  single    1.527  0.020  1.527
 G64  C51  C52  aromatic  1.394  0.020  1.394
 G64  C54  C53  aromatic  1.392  0.020  1.392
 G64  C14  C13  single    1.526  0.020  1.526
 G64  C52  C53  aromatic  1.390  0.020  1.390
 G64  C13  C15  single    1.523  0.020  1.523
 G64  C53  C57  single    1.500  0.020  1.500
 G64  C40  H1   single    0.970  0.020  1.090
 G64  C40  H2   single    0.970  0.020  1.090
 G64  C40  H3   single    0.970  0.020  1.090
 G64  C3   H4   single    0.930  0.020  1.080
 G64  C4   H5   single    0.930  0.020  1.080
 G64  C6   H6   single    0.930  0.020  1.080
 G64  C7   H7   single    0.930  0.020  1.080
 G64  C12  H8   single    0.970  0.020  1.090
 G64  C12  H9   single    0.970  0.020  1.090
 G64  C13  H10  single    0.970  0.020  1.090
 G64  C14  H11  single    0.970  0.020  1.090
 G64  C14  H12  single    0.970  0.020  1.090
 G64  C14  H13  single    0.970  0.020  1.090
 G64  C15  H14  single    0.970  0.020  1.090
 G64  C15  H15  single    0.970  0.020  1.090
 G64  C15  H16  single    0.970  0.020  1.090
 G64  C16  H17  single    0.970  0.020  1.090
 G64  C16  H18  single    0.970  0.020  1.090
 G64  C17  H19  single    0.970  0.020  1.090
 G64  O18  H20  single    0.850  0.020  0.980
 G64  C19  H21  single    0.970  0.020  1.090
 G64  N20  H22  single    0.860  0.020  1.020
 G64  C32  H23  single    0.970  0.020  1.090
 G64  C32  H24  single    0.970  0.020  1.090
 G64  C33  H25  single    0.930  0.020  1.080
 G64  C34  H26  single    0.930  0.020  1.080
 G64  C35  H27  single    0.930  0.020  1.080
 G64  C36  H28  single    0.930  0.020  1.080
 G64  C37  H29  single    0.930  0.020  1.080
 G64  C52  H30  single    0.930  0.020  1.080
 G64  C54  H31  single    0.930  0.020  1.080
 G64  C56  H32  single    0.930  0.020  1.080
 G64  C57  H33  single    0.970  0.020  1.090
 G64  C57  H34  single    0.970  0.020  1.090
 G64  C57  H35  single    0.970  0.020  1.090
 G64  C61  H36  single    0.970  0.020  1.090
 G64  C61  H37  single    0.970  0.020  1.090
 G64  C61  H38  single    0.970  0.020  1.090
 G64  C62  H39  single    0.970  0.020  1.090
 G64  C62  H40  single    0.970  0.020  1.090
 G64  C68  H41  single    0.970  0.020  1.090
 G64  C68  H42  single    0.970  0.020  1.090
 G64  C68  H43  single    0.970  0.020  1.090
 G64  C69  H44  single    0.970  0.020  1.090
 G64  C69  H45  single    0.970  0.020  1.090
 G64  C69  H46  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
 G64  C7   C2   C3   119.62  3.000
 G64  C3   C2   O39  116.22  3.000
 G64  C7   C2   O39  124.17  3.000
 G64  C40  O39  C2   119.07  3.000
 G64  H3   C40  H2   108.91  3.000
 G64  H3   C40  H1   108.82  3.000
 G64  H2   C40  H1   109.09  3.000
 G64  H3   C40  O39  106.32  3.000
 G64  H2   C40  O39  111.71  3.000
 G64  H1   C40  O39  111.88  3.000
 G64  H4   C3   C4   120.05  3.000
 G64  H4   C3   C2   119.59  3.000
 G64  C4   C3   C2   120.36  3.000
 G64  H5   C4   C5   120.90  3.000
 G64  H5   C4   C3   119.45  3.000
 G64  C5   C4   C3   119.65  3.000
 G64  S8   C5   C6   118.84  3.000
 G64  S8   C5   C4   120.73  3.000
 G64  C6   C5   C4   120.43  3.000
 G64  H6   C6   C7   118.85  3.000
 G64  H6   C6   C5   121.00  3.000
 G64  C7   C6   C5   120.16  3.000
 G64  H7   C7   C6   118.60  3.000
 G64  H7   C7   C2   121.61  3.000
 G64  C6   C7   C2   119.79  3.000
 G64  N11  S8   O10  111.36  3.000
 G64  N11  S8   O9   106.49  3.000
 G64  O10  S8   O9   118.03  3.000
 G64  N11  S8   C5   102.96  3.000
 G64  O10  S8   C5   107.80  3.000
 G64  O9   S8   C5   109.15  3.000
 G64  C16  N11  C12  119.26  3.000
 G64  C12  N11  S8   116.61  3.000
 G64  C16  N11  S8   118.02  3.000
 G64  H9   C12  H8   106.32  3.000
 G64  H9   C12  C13  107.38  3.000
 G64  H8   C12  C13  110.69  3.000
 G64  H9   C12  N11  108.60  3.000
 G64  H8   C12  N11  110.51  3.000
 G64  C13  C12  N11  113.04  3.000
 G64  H10  C13  C15  108.67  3.000
 G64  H10  C13  C14  107.45  3.000
 G64  C15  C13  C14  111.19  3.000
 G64  H10  C13  C12  109.16  3.000
 G64  C15  C13  C12  111.69  3.000
 G64  C14  C13  C12  108.57  3.000
 G64  H13  C14  H12  107.79  3.000
 G64  H13  C14  H11  107.82  3.000
 G64  H12  C14  H11  107.69  3.000
 G64  H13  C14  C13  111.61  3.000
 G64  H12  C14  C13  110.82  3.000
 G64  H11  C14  C13  110.95  3.000
 G64  H16  C15  H15  107.56  3.000
 G64  H16  C15  H14  107.68  3.000
 G64  H15  C15  H14  107.83  3.000
 G64  H16  C15  C13  112.09  3.000
 G64  H15  C15  C13  110.79  3.000
 G64  H14  C15  C13  110.72  3.000
 G64  H18  C16  H17  105.74  3.000
 G64  H18  C16  C17  109.41  3.000
 G64  H17  C16  C17  110.58  3.000
 G64  H18  C16  N11  109.29  3.000
 G64  H17  C16  N11  105.96  3.000
 G64  C17  C16  N11  115.40  3.000
 G64  H19  C17  C19  106.05  3.000
 G64  H19  C17  O18  105.23  3.000
 G64  C19  C17  O18  112.08  3.000
 G64  H19  C17  C16  108.57  3.000
 G64  O18  C17  C16  112.94  3.000
 G64  C19  C17  C16  111.48  3.000
 G64  H20  O18  C17  109.53  3.000
 G64  H21  C19  C32  108.51  3.000
 G64  H21  C19  N20  107.33  3.000
 G64  C32  C19  N20  110.30  3.000
 G64  H21  C19  C17  107.63  3.000
 G64  N20  C19  C17  109.04  3.000
 G64  C32  C19  C17  113.81  3.000
 G64  H22  N20  C21  119.30  3.000
 G64  H22  N20  C19  116.53  3.000
 G64  C21  N20  C19  124.12  3.000
 G64  C51  C21  O22  120.66  3.000
 G64  C51  C21  N20  115.90  3.000
 G64  O22  C21  N20  123.43  3.000
 G64  H24  C32  H23  107.00  3.000
 G64  H24  C32  C38  109.66  3.000
 G64  H23  C32  C38  109.50  3.000
 G64  H24  C32  C19  109.12  3.000
 G64  H23  C32  C19  109.95  3.000
 G64  C38  C32  C19  111.50  3.000
 G64  H25  C33  C38  119.49  3.000
 G64  H25  C33  C34  119.64  3.000
 G64  C38  C33  C34  120.87  3.000
 G64  H26  C34  C35  120.09  3.000
 G64  H26  C34  C33  119.84  3.000
 G64  C35  C34  C33  120.06  3.000
 G64  H27  C35  C36  120.19  3.000
 G64  H27  C35  C34  120.24  3.000
 G64  C36  C35  C34  119.57  3.000
 G64  H28  C36  C37  119.84  3.000
 G64  H28  C36  C35  120.06  3.000
 G64  C37  C36  C35  120.10  3.000
 G64  H29  C37  C38  119.48  3.000
 G64  H29  C37  C36  119.69  3.000
 G64  C38  C37  C36  120.84  3.000
 G64  C37  C38  C33  118.56  3.000
 G64  C33  C38  C32  120.92  3.000
 G64  C37  C38  C32  120.47  3.000
 G64  C56  C51  C52  119.34  3.000
 G64  C52  C51  C21  122.70  3.000
 G64  C56  C51  C21  117.89  3.000
 G64  H30  C52  C53  118.15  3.000
 G64  H30  C52  C51  120.48  3.000
 G64  C53  C52  C51  121.34  3.000
 G64  C57  C53  C54  120.49  3.000
 G64  C57  C53  C52  121.14  3.000
 G64  C54  C53  C52  118.36  3.000
 G64  H31  C54  C55  120.00  3.000
 G64  H31  C54  C53  119.00  3.000
 G64  C55  C54  C53  120.99  3.000
 G64  C58  C55  C56  118.38  3.000
 G64  C56  C55  C54  119.81  3.000
 G64  C58  C55  C54  121.52  3.000
 G64  H32  C56  C55  119.92  3.000
 G64  H32  C56  C51  119.98  3.000
 G64  C55  C56  C51  120.09  3.000
 G64  H35  C57  H34  108.11  3.000
 G64  H35  C57  H33  107.61  3.000
 G64  H34  C57  H33  107.18  3.000
 G64  H35  C57  C53  111.53  3.000
 G64  H34  C57  C53  111.31  3.000
 G64  H33  C57  C53  110.90  3.000
 G64  N60  C58  O59  122.52  3.000
 G64  O59  C58  C55  119.08  3.000
 G64  N60  C58  C55  118.37  3.000
 G64  C62  N60  C61  116.12  3.000
 G64  C61  N60  C58  125.26  3.000
 G64  C62  N60  C58  118.11  3.000
 G64  H38  C61  H37  107.57  3.000
 G64  H38  C61  H36  108.70  3.000
 G64  H37  C61  H36  108.31  3.000
 G64  H38  C61  N60  111.39  3.000
 G64  H37  C61  N60  109.31  3.000
 G64  H36  C61  N60  111.44  3.000
 G64  H40  C62  H39  106.94  3.000
 G64  H40  C62  C63  110.31  3.000
 G64  H39  C62  C63  109.75  3.000
 G64  H40  C62  N60  109.24  3.000
 G64  H39  C62  N60  107.27  3.000
 G64  C63  C62  N60  113.11  3.000
 G64  C67  C63  N64  108.85  3.000
 G64  C67  C63  C62  129.36  3.000
 G64  N64  C63  C62  121.79  3.000
 G64  C65  N64  C63  105.30  3.000
 G64  C69  C65  O66  118.30  3.000
 G64  O66  C65  N64  112.96  3.000
 G64  C69  C65  N64  128.74  3.000
 G64  C67  O66  C65  106.10  3.000
 G64  C68  C67  O66  118.24  3.000
 G64  C68  C67  C63  134.97  3.000
 G64  O66  C67  C63  106.79  3.000
 G64  H43  C68  H42  108.27  3.000
 G64  H43  C68  H41  107.68  3.000
 G64  H42  C68  H41  107.80  3.000
 G64  H43  C68  C67  109.88  3.000
 G64  H42  C68  C67  111.56  3.000
 G64  H41  C68  C67  111.51  3.000
 G64  H46  C69  H45  108.50  3.000
 G64  H46  C69  H44  107.64  3.000
 G64  H45  C69  H44  108.57  3.000
 G64  H46  C69  C65  111.20  3.000
 G64  H45  C69  C65  109.48  3.000
 G64  H44  C69  C65  111.35  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
 G64  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 G64  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 G64  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 G64  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 G64  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 G64  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 G64  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 G64  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 G64  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 G64  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 G64  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 G64  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 G64  CONST_13  C54  C55  C56  C51     0.00   0.0  0
 G64  CONST_14  C54  C53  C52  C51     0.00   0.0  0
 G64  CONST_15  C55  C56  C51  C52     0.00   0.0  0
 G64  CONST_16  C55  C54  C53  C52     0.00   0.0  0
 G64  CONST_17  C56  C55  C54  C53     0.00   0.0  0
 G64  CONST_18  C56  C51  C52  C53     0.00   0.0  0
 G64  CONST_19  O66  C65  N64  C63     0.00   0.0  0
 G64  CONST_20  C65  O66  C67  C63     0.00   0.0  0
 G64  CONST_21  C67  O66  C65  N64     0.00   0.0  0
 G64  CONST_22  O66  C67  C63  N64     0.00   0.0  0
 G64  CONST_23  C67  C63  N64  C65     0.00   0.0  0
 G64  CONST_24  C6   C7   C2   O39   180.00   0.0  0
 G64  CONST_25  C4   C3   C2   O39   180.00   0.0  0
 G64  CONST_26  S8   C5   C4   C3    180.00   0.0  0
 G64  CONST_27  S8   C5   C6   C7    180.00   0.0  0
 G64  CONST_28  C55  C56  C51  C21   180.00   0.0  0
 G64  CONST_29  C53  C52  C51  C21   180.00   0.0  0
 G64  CONST_30  C36  C37  C38  C32   180.00   0.0  0
 G64  CONST_31  C34  C33  C38  C32   180.00   0.0  0
 G64  CONST_32  C58  C55  C56  C51   180.00   0.0  0
 G64  CONST_33  C57  C53  C52  C51   180.00   0.0  0
 G64  CONST_34  C58  C55  C54  C53   180.00   0.0  0
 G64  CONST_35  C57  C53  C54  C55   180.00   0.0  0
 G64  CONST_36  C65  N64  C63  C62   180.00   0.0  0
 G64  CONST_37  O66  C67  C63  C62   180.00   0.0  0
 G64  CONST_38  C69  C65  N64  C63   180.00   0.0  0
 G64  CONST_39  C68  C67  C63  N64   180.00   0.0  0
 G64  CONST_40  C68  C67  O66  C65   180.00   0.0  0
 G64  CONST_41  C69  C65  O66  C67   180.00   0.0  0
 G64  CONST_42  H6   C6   C7   C2    180.00   0.0  0
 G64  CONST_43  H5   C4   C3   C2    180.00   0.0  0
 G64  CONST_44  H7   C7   C2   C3    180.00   0.0  0
 G64  CONST_45  H4   C3   C4   C5    180.00   0.0  0
 G64  CONST_46  H27  C35  C34  C33   180.00   0.0  0
 G64  CONST_47  H29  C37  C38  C33   180.00   0.0  0
 G64  CONST_48  H28  C36  C35  C34   180.00   0.0  0
 G64  CONST_49  H25  C33  C34  C35   180.00   0.0  0
 G64  CONST_50  H26  C34  C35  C36   180.00   0.0  0
 G64  CONST_51  H32  C56  C51  C52   180.00   0.0  0
 G64  CONST_52  H31  C54  C53  C52   180.00   0.0  0
 G64  CONST_53  H30  C52  C53  C54   180.00   0.0  0
 G64  CONST_54  C51  C21  N20  C19   180.00   0.0  0
 G64  CONST_55  C62  N60  C58  C55   180.00   0.0  0
 G64  CONST_57  H22  N20  C21  C51     0.00   0.0  0
 G64  CONST_58  O22  C21  N20  C19     0.00   0.0  0
 G64  CONST_59  C62  N60  C58  O59     0.00   0.0  0
 G64  CONST_60  C61  N60  C58  O59   180.00   0.0  0
 G64  Var_01    C7   C2   O39  C40     1.66  30.0  2
 G64  Var_02    O9   S8   C5   C4   -139.77  30.0  2
 G64  Var_03    C37  C38  C32  C19   -83.51  30.0  3
 G64  Var_04    C56  C51  C21  N20  -156.14  30.0  2
 G64  Var_05    N60  C58  C55  C54   -51.31  30.0  2
 G64  Var_06    N64  C63  C62  N60    71.97  30.0  1
 G64  Var_07    H33  C57  C53  C52   106.16  30.0  2
 G64  Var_08    H41  C68  C67  C63   117.63  30.0  2
 G64  Var_09    H44  C69  C65  N64  -121.14  30.0  2
 G64  Var_10    C16  N11  S8   C5    140.58  30.0  3
 G64  Var_11    C63  C62  N60  C58    84.53  30.0  2
 G64  Var_12    H1   C40  O39  C2    -61.70  30.0  3
 G64  Var_13    C17  C16  N11  S8     66.63  30.0  3
 G64  Var_14    C13  C12  N11  S8    139.13  30.0  3
 G64  Var_15    C14  C13  C12  N11   179.16  30.0  3
 G64  Var_16    H11  C14  C13  C12    64.00  30.0  3
 G64  Var_17    H14  C15  C13  C12  -176.79  30.0  3
 G64  Var_18    H36  C61  N60  C58   110.27  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
 G64  chir_01  C17  C19  C16  O18  negativ
 G64  chir_02  C19  N20  C32  C17  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
 G64  plan-1  C62  0.020
 G64  plan-1  C63  0.020
 G64  plan-1  N64  0.020
 G64  plan-1  C65  0.020
 G64  plan-1  O66  0.020
 G64  plan-1  C67  0.020
 G64  plan-1  C68  0.020
 G64  plan-1  C69  0.020
 G64  plan-2  C2   0.020
 G64  plan-2  O39  0.020
 G64  plan-2  C3   0.020
 G64  plan-2  C4   0.020
 G64  plan-2  C5   0.020
 G64  plan-2  C6   0.020
 G64  plan-2  C7   0.020
 G64  plan-2  S8   0.020
 G64  plan-2  H4   0.020
 G64  plan-2  H5   0.020
 G64  plan-2  H6   0.020
 G64  plan-2  H7   0.020
 G64  plan-3  C32  0.020
 G64  plan-3  C33  0.020
 G64  plan-3  C34  0.020
 G64  plan-3  C35  0.020
 G64  plan-3  C36  0.020
 G64  plan-3  C37  0.020
 G64  plan-3  C38  0.020
 G64  plan-3  H26  0.020
 G64  plan-3  H27  0.020
 G64  plan-3  H28  0.020
 G64  plan-3  H29  0.020
 G64  plan-3  H25  0.020
 G64  plan-4  C21  0.020
 G64  plan-4  C51  0.020
 G64  plan-4  C52  0.020
 G64  plan-4  C53  0.020
 G64  plan-4  C54  0.020
 G64  plan-4  C55  0.020
 G64  plan-4  C56  0.020
 G64  plan-4  C57  0.020
 G64  plan-4  C58  0.020
 G64  plan-4  H30  0.020
 G64  plan-4  H31  0.020
 G64  plan-4  H32  0.020
 G64  plan-5  C19  0.020
 G64  plan-5  N20  0.020
 G64  plan-5  C21  0.020
 G64  plan-5  O22  0.020
 G64  plan-5  C51  0.020
 G64  plan-5  H22  0.020
 G64  plan-6  C55  0.020
 G64  plan-6  C58  0.020
 G64  plan-6  O59  0.020
 G64  plan-6  N60  0.020
 G64  plan-6  C61  0.020
 G64  plan-6  C62  0.020

