# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 03:27:51 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CC4CCNCC4
#
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
 9G7  9G7  'methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate'  ligand  84  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9G7
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
 9G7  C10  C  CR6   0   0.545   1.7818  -1.6472   3.2522
 9G7  C13  C  CR16  0  -0.238   2.3157   0.5686   3.8565
 9G7  C15  C  CR6   0   0.108   1.3675   0.0921   1.6618
 9G7  C20  C  CH2   0  -0.230   4.1632   2.1320  -1.1437
 9G7  C22  C  C     0   0.749   6.4143   2.1978  -2.0870
 9G7  C26  C  CH1   0  -0.236  -0.5357   1.3538   0.5329
 9G7  C28  C  CH2   0  -0.467  -0.5990   2.5945   1.4247
 9G7  C01  C  CH3   0  -0.652   2.5259  -3.7351  -2.8134
 9G7  C03  C  CR6   0   0.140   1.4614  -4.0638  -0.5613
 9G7  C04  C  CR16  0  -0.332   0.1829  -4.6011  -0.4312
 9G7  C05  C  CR16  0  -0.234  -0.7225  -4.0557   0.4685
 9G7  C06  C  CR16  0  -0.311  -0.3648  -2.9622   1.2444
 9G7  C07  C  CR6   0   0.135   0.8997  -2.4007   1.1128
 9G7  C08  C  CR16  0  -0.304   1.8043  -2.9700   0.2259
 9G7  C09  C  CR6   0  -0.230   1.3312  -1.2744   1.9875
 9G7  F11  F  F     0  -0.307   1.7515  -2.9541   3.5680
 9G7  C12  C  CR16  0  -0.422   2.2676  -0.7723   4.1975
 9G7  C14  C  CR16  0  -0.306   1.8761   0.9827   2.6121
 9G7  C16  C  CT    0   0.170   0.8580   0.6824   0.3477
 9G7  O17  O  OH1   0  -0.646   0.7152  -0.3736  -0.5710
 9G7  C18  C  CH2   0  -0.466   1.8642   1.6951  -0.2335
 9G7  C19  C  CH2   0  -0.461   3.2298   1.0944  -0.5401
 9G7  N21  N  NH1   0  -0.669   5.4564   1.5414  -1.4158
 9G7  O23  O  O     0  -0.527   6.2912   3.3075  -2.5681
 9G7  O24  O  O2    0  -0.483   7.5337   1.4687  -2.1713
 9G7  C25  C  CH3   0  -0.416   8.6335   2.0579  -2.8543
 9G7  C29  C  CH2   0  -0.421  -2.0164   3.1600   1.4573
 9G7  C30  C  CH2   0  -0.318  -3.0135   2.0933   1.8848
 9G7  N31  N  NT    0  -0.461  -2.9070   0.9343   1.0178
 9G7  C32  C  CH2   0  -0.291  -1.5817   0.3416   1.0093
 9G7  C33  C  C     0   0.572  -3.8777   0.4688   0.1986
 9G7  O34  O  O     0  -0.502  -3.6990  -0.5072  -0.5207
 9G7  C35  C  CH2   0  -0.604  -5.2181   1.1843   0.2331
 9G7  C36  C  CH1   0  -0.224  -6.2190   0.6957  -0.8065
 9G7  C37  C  CH2   0  -0.413  -7.6247   1.1922  -0.4649
 9G7  C38  C  CH2   0  -0.293  -8.6278   0.7746  -1.5291
 9G7  N39  N  NH1   0  -0.596  -8.2143   1.2738  -2.8282
 9G7  C40  C  CH2   0  -0.293  -6.9257   0.7325  -3.2219
 9G7  C41  C  CH2   0  -0.413  -5.8552   1.1438  -2.2223
 9G7  H1   H  HCR6  0   0.266   2.7005   1.2934   4.5614
 9G7  H2   H  HCH2  0   0.234   3.7350   2.5173  -2.0721
 9G7  H3   H  HCH2  0   0.227   4.2624   2.9820  -0.4608
 9G7  H4   H  HCH1  0   0.231  -0.8315   1.6752  -0.4769
 9G7  H5   H  HCH2  0   0.230  -0.3095   2.3367   2.4476
 9G7  H6   H  HCH2  0   0.246   0.0914   3.3680   1.0833
 9G7  H7   H  HCH3  0   0.224   2.8401  -2.7207  -2.5629
 9G7  H8   H  HCH3  0   0.229   3.2424  -4.1413  -3.5283
 9G7  H9   H  HCH3  0   0.224   1.5575  -3.6685  -3.3110
 9G7  H10  H  HCH2  0   0.236   2.1538  -5.6243  -1.8467
 9G7  H11  H  HCH2  0   0.237   3.4327  -4.6827  -1.1083
 9G7  H12  H  HCR6  0   0.240  -0.1038  -5.4575  -1.0312
 9G7  H13  H  HCR6  0   0.246  -1.7107  -4.4863   0.5692
 9G7  H14  H  HCR6  0   0.243  -1.0733  -2.5411   1.9470
 9G7  H15  H  HCR6  0   0.226   2.7956  -2.5399   0.1351
 9G7  H16  H  HCR6  0   0.276   2.6076  -1.1309   5.1600
 9G7  H17  H  HCR6  0   0.262   1.9407   2.0359   2.3810
 9G7  H18  H  HOH1  0   0.446   0.4074  -0.0030  -1.4059
 9G7  H19  H  HCH2  0   0.239   1.4279   2.0998  -1.1546
 9G7  H20  H  HCH2  0   0.236   1.9868   2.5524   0.4292
 9G7  H21  H  HCH2  0   0.240   3.1257   0.2548  -1.2304
 9G7  H22  H  HCH2  0   0.235   3.6738   0.6990   0.3788
 9G7  H23  H  HNH1  0   0.399   5.6783   0.6525  -0.9967
 9G7  H24  H  HCH3  0   0.232   8.3984   2.2670  -3.8980
 9G7  H25  H  HCH3  0   0.232   8.9643   2.9773  -2.3712
 9G7  H26  H  HCH3  0   0.247   9.4362   1.3272  -2.8121
 9G7  H27  H  HCH2  0   0.241  -2.0668   4.0008   2.1522
 9G7  H28  H  HCH2  0   0.226  -2.2957   3.5403   0.4701
 9G7  H29  H  HCH2  0   0.239  -2.7924   1.7770   2.9106
 9G7  H30  H  HCH2  0   0.272  -4.0253   2.4877   1.8922
 9G7  H31  H  HCH2  0   0.276  -1.5924  -0.5373   0.3742
 9G7  H32  H  HCH2  0   0.233  -1.3407   0.0137   2.0278
 9G7  H33  H  HCH2  0   0.273  -5.6390   1.0586   1.2370
 9G7  H34  H  HCH2  0   0.256  -5.0743   2.2621   0.1078
 9G7  H35  H  HCH1  0   0.215  -6.2426  -0.4001  -0.7913
 9G7  H36  H  HCH2  0   0.226  -7.9382   0.7973   0.5053
 9G7  H37  H  HCH2  0   0.209  -7.6242   2.2845  -0.3791
 9G7  H38  H  HCH2  0   0.182  -8.7229  -0.3247  -1.5114
 9G7  H39  H  HCH2  0   0.228  -9.6142   1.1790  -1.2918
 9G7  H40  H  HNH1  0   0.349  -8.9089   1.0235  -3.5198
 9G7  H42  H  HCH2  0   0.182  -6.9364  -0.3685  -3.2948
 9G7  H43  H  HCH2  0   0.227  -6.6728   1.1100  -4.2150
 9G7  H44  H  HCH2  0   0.205  -5.7483   2.2344  -2.2411
 9G7  H45  H  HCH2  0   0.233  -4.8960   0.7214  -2.5243
 9G7  C02  C  CH2   0  -0.506   2.4415  -4.6095  -1.5634

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
 9G7  C13  C14  aromatic  1.383  0.020  1.383
 9G7  C13  C12  aromatic  1.384  0.020  1.384
 9G7  C14  C15  aromatic  1.398  0.020  1.398
 9G7  O17  C16  single    1.407  0.020  1.407
 9G7  C12  C10  aromatic  1.377  0.020  1.377
 9G7  C28  C29  single    1.526  0.020  1.526
 9G7  C28  C26  single    1.529  0.020  1.529
 9G7  C15  C16  single    1.528  0.020  1.528
 9G7  C15  C09  aromatic  1.405  0.020  1.405
 9G7  C29  C30  single    1.521  0.020  1.521
 9G7  C30  N31  single    1.451  0.020  1.451
 9G7  C16  C26  single    1.558  0.020  1.558
 9G7  C16  C18  single    1.541  0.020  1.541
 9G7  C10  C09  aromatic  1.393  0.020  1.393
 9G7  C10  F11  single    1.345  0.020  1.345
 9G7  C26  C32  single    1.532  0.020  1.532
 9G7  C32  N31  single    1.452  0.020  1.452
 9G7  C09  C07  single    1.490  0.020  1.490
 9G7  C19  C18  single    1.523  0.020  1.523
 9G7  C19  C20  single    1.521  0.020  1.521
 9G7  N31  C33  single    1.353  0.020  1.353
 9G7  O23  C22  double    1.216  0.020  1.216
 9G7  C25  O24  single    1.422  0.020  1.422
 9G7  C22  O24  single    1.339  0.020  1.339
 9G7  C22  N21  single    1.341  0.020  1.341
 9G7  C20  N21  single    1.447  0.020  1.447
 9G7  C07  C06  aromatic  1.390  0.020  1.390
 9G7  C07  C08  aromatic  1.389  0.020  1.389
 9G7  C33  O34  double    1.225  0.020  1.225
 9G7  C33  C35  single    1.520  0.020  1.520
 9G7  C06  C05  aromatic  1.388  0.020  1.388
 9G7  C35  C36  single    1.524  0.020  1.524
 9G7  C08  C03  aromatic  1.391  0.020  1.391
 9G7  C05  C04  aromatic  1.388  0.020  1.388
 9G7  C03  C04  aromatic  1.393  0.020  1.393
 9G7  C03  C02  single    1.504  0.020  1.504
 9G7  C36  C37  single    1.529  0.020  1.529
 9G7  C36  C41  single    1.529  0.020  1.529
 9G7  C37  C38  single    1.521  0.020  1.521
 9G7  C41  C40  single    1.521  0.020  1.521
 9G7  C02  C01  single    1.528  0.020  1.528
 9G7  C38  N39  single    1.452  0.020  1.452
 9G7  C40  N39  single    1.452  0.020  1.452
 9G7  C13  H1   single    0.930  0.020  1.080
 9G7  C20  H2   single    0.970  0.020  1.090
 9G7  C20  H3   single    0.970  0.020  1.090
 9G7  C26  H4   single    0.970  0.020  1.090
 9G7  C28  H5   single    0.970  0.020  1.090
 9G7  C28  H6   single    0.970  0.020  1.090
 9G7  C01  H7   single    0.970  0.020  1.090
 9G7  C01  H8   single    0.970  0.020  1.090
 9G7  C01  H9   single    0.970  0.020  1.090
 9G7  C02  H10  single    0.970  0.020  1.090
 9G7  C02  H11  single    0.970  0.020  1.090
 9G7  C04  H12  single    0.930  0.020  1.080
 9G7  C05  H13  single    0.930  0.020  1.080
 9G7  C06  H14  single    0.930  0.020  1.080
 9G7  C08  H15  single    0.930  0.020  1.080
 9G7  C12  H16  single    0.930  0.020  1.080
 9G7  C14  H17  single    0.930  0.020  1.080
 9G7  O17  H18  single    0.850  0.020  0.980
 9G7  C18  H19  single    0.970  0.020  1.090
 9G7  C18  H20  single    0.970  0.020  1.090
 9G7  C19  H21  single    0.970  0.020  1.090
 9G7  C19  H22  single    0.970  0.020  1.090
 9G7  N21  H23  single    0.860  0.020  1.020
 9G7  C25  H24  single    0.970  0.020  1.090
 9G7  C25  H25  single    0.970  0.020  1.090
 9G7  C25  H26  single    0.970  0.020  1.090
 9G7  C29  H27  single    0.970  0.020  1.090
 9G7  C29  H28  single    0.970  0.020  1.090
 9G7  C30  H29  single    0.970  0.020  1.090
 9G7  C30  H30  single    0.970  0.020  1.090
 9G7  C32  H31  single    0.970  0.020  1.090
 9G7  C32  H32  single    0.970  0.020  1.090
 9G7  C35  H33  single    0.970  0.020  1.090
 9G7  C35  H34  single    0.970  0.020  1.090
 9G7  C36  H35  single    0.970  0.020  1.090
 9G7  C37  H36  single    0.970  0.020  1.090
 9G7  C37  H37  single    0.970  0.020  1.090
 9G7  C38  H38  single    0.970  0.020  1.090
 9G7  C38  H39  single    0.970  0.020  1.090
 9G7  N39  H40  single    0.890  0.020  1.040
 9G7  C40  H42  single    0.970  0.020  1.090
 9G7  C40  H43  single    0.970  0.020  1.090
 9G7  C41  H44  single    0.970  0.020  1.090
 9G7  C41  H45  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
 9G7  C12  C10  F11  117.66  3.000
 9G7  F11  C10  C09  117.76  3.000
 9G7  C12  C10  C09  124.57  3.000
 9G7  H1   C13  C14  119.92  3.000
 9G7  H1   C13  C12  120.05  3.000
 9G7  C14  C13  C12  120.04  3.000
 9G7  C16  C15  C14  117.37  3.000
 9G7  C16  C15  C09  124.49  3.000
 9G7  C14  C15  C09  118.12  3.000
 9G7  H3   C20  H2   106.96  3.000
 9G7  H3   C20  N21  110.67  3.000
 9G7  H2   C20  N21  109.53  3.000
 9G7  H3   C20  C19  109.74  3.000
 9G7  H2   C20  C19  109.72  3.000
 9G7  N21  C20  C19  110.16  3.000
 9G7  O24  C22  O23  123.84  3.000
 9G7  O24  C22  N21  111.24  3.000
 9G7  O23  C22  N21  124.92  3.000
 9G7  H4   C26  C32  107.16  3.000
 9G7  H4   C26  C16  104.91  3.000
 9G7  C32  C26  C16  111.29  3.000
 9G7  H4   C26  C28  106.69  3.000
 9G7  C32  C26  C28  109.05  3.000
 9G7  C16  C26  C28  117.13  3.000
 9G7  H6   C28  H5   106.98  3.000
 9G7  H6   C28  C29  109.36  3.000
 9G7  H5   C28  C29  108.25  3.000
 9G7  H6   C28  C26  111.49  3.000
 9G7  H5   C28  C26  110.06  3.000
 9G7  C29  C28  C26  110.58  3.000
 9G7  H9   C01  H8   107.88  3.000
 9G7  H9   C01  H7   107.67  3.000
 9G7  H8   C01  H7   107.91  3.000
 9G7  H9   C01  C02  111.05  3.000
 9G7  H8   C01  C02  111.07  3.000
 9G7  H7   C01  C02  111.11  3.000
 9G7  C08  C03  C04  118.48  3.000
 9G7  C04  C03  C02  121.36  3.000
 9G7  C08  C03  C02  120.12  3.000
 9G7  H12  C04  C05  119.78  3.000
 9G7  H12  C04  C03  119.71  3.000
 9G7  C05  C04  C03  120.51  3.000
 9G7  H13  C05  C06  119.78  3.000
 9G7  H13  C05  C04  119.96  3.000
 9G7  C06  C05  C04  120.26  3.000
 9G7  H14  C06  C07  119.97  3.000
 9G7  H14  C06  C05  120.03  3.000
 9G7  C07  C06  C05  120.00  3.000
 9G7  C09  C07  C08  119.74  3.000
 9G7  C08  C07  C06  119.17  3.000
 9G7  C09  C07  C06  120.89  3.000
 9G7  H15  C08  C07  119.10  3.000
 9G7  H15  C08  C03  119.33  3.000
 9G7  C07  C08  C03  121.56  3.000
 9G7  C07  C09  C15  127.34  3.000
 9G7  C07  C09  C10  115.11  3.000
 9G7  C15  C09  C10  117.52  3.000
 9G7  H16  C12  C13  121.95  3.000
 9G7  H16  C12  C10  120.75  3.000
 9G7  C13  C12  C10  117.30  3.000
 9G7  H17  C14  C15  119.83  3.000
 9G7  H17  C14  C13  117.73  3.000
 9G7  C15  C14  C13  122.44  3.000
 9G7  C18  C16  O17  108.25  3.000
 9G7  C18  C16  C26  110.22  3.000
 9G7  O17  C16  C26  108.07  3.000
 9G7  C18  C16  C15  111.13  3.000
 9G7  C26  C16  C15  111.26  3.000
 9G7  O17  C16  C15  107.79  3.000
 9G7  H18  O17  C16  108.03  3.000
 9G7  H20  C18  H19  105.37  3.000
 9G7  H20  C18  C19  109.37  3.000
 9G7  H19  C18  C19  109.47  3.000
 9G7  H20  C18  C16  111.14  3.000
 9G7  H19  C18  C16  107.43  3.000
 9G7  C19  C18  C16  113.71  3.000
 9G7  H22  C19  H21  106.96  3.000
 9G7  H22  C19  C18  109.71  3.000
 9G7  H21  C19  C18  110.18  3.000
 9G7  H22  C19  C20  109.32  3.000
 9G7  H21  C19  C20  109.40  3.000
 9G7  C18  C19  C20  111.17  3.000
 9G7  H23  N21  C22  118.86  3.000
 9G7  H23  N21  C20  118.59  3.000
 9G7  C22  N21  C20  122.17  3.000
 9G7  C25  O24  C22  116.82  3.000
 9G7  H26  C25  H25  109.02  3.000
 9G7  H26  C25  H24  109.00  3.000
 9G7  H25  C25  H24  109.15  3.000
 9G7  H26  C25  O24  105.90  3.000
 9G7  H25  C25  O24  111.79  3.000
 9G7  H24  C25  O24  111.87  3.000
 9G7  H28  C29  H27  107.14  3.000
 9G7  H28  C29  C30  109.26  3.000
 9G7  H27  C29  C30  109.32  3.000
 9G7  H28  C29  C28  110.28  3.000
 9G7  H27  C29  C28  109.98  3.000
 9G7  C30  C29  C28  110.79  3.000
 9G7  H30  C30  H29  106.64  3.000
 9G7  H30  C30  N31  111.26  3.000
 9G7  H29  C30  N31  108.30  3.000
 9G7  H30  C30  C29  110.97  3.000
 9G7  H29  C30  C29  109.45  3.000
 9G7  N31  C30  C29  110.11  3.000
 9G7  C33  N31  C32  120.73  3.000
 9G7  C33  N31  C30  125.72  3.000
 9G7  C32  N31  C30  113.36  3.000
 9G7  H32  C32  H31  107.68  3.000
 9G7  H32  C32  N31  108.50  3.000
 9G7  H31  C32  N31  108.98  3.000
 9G7  H32  C32  C26  109.66  3.000
 9G7  H31  C32  C26  111.11  3.000
 9G7  N31  C32  C26  110.82  3.000
 9G7  C35  C33  O34  121.12  3.000
 9G7  C35  C33  N31  117.20  3.000
 9G7  O34  C33  N31  121.66  3.000
 9G7  H34  C35  H33  105.56  3.000
 9G7  H34  C35  C36  108.90  3.000
 9G7  H33  C35  C36  109.63  3.000
 9G7  H34  C35  C33  110.20  3.000
 9G7  H33  C35  C33  107.79  3.000
 9G7  C36  C35  C33  114.39  3.000
 9G7  H35  C36  C41  108.11  3.000
 9G7  H35  C36  C37  107.55  3.000
 9G7  C41  C36  C37  109.29  3.000
 9G7  H35  C36  C35  108.98  3.000
 9G7  C41  C36  C35  112.43  3.000
 9G7  C37  C36  C35  110.32  3.000
 9G7  H37  C37  H36  106.89  3.000
 9G7  H37  C37  C38  109.20  3.000
 9G7  H36  C37  C38  109.43  3.000
 9G7  H37  C37  C36  109.92  3.000
 9G7  H36  C37  C36  110.15  3.000
 9G7  C38  C37  C36  111.15  3.000
 9G7  H39  C38  H38  106.71  3.000
 9G7  H39  C38  N39  108.93  3.000
 9G7  H38  C38  N39  112.43  3.000
 9G7  H39  C38  C37  110.00  3.000
 9G7  H38  C38  C37  108.60  3.000
 9G7  N39  C38  C37  110.11  3.000
 9G7  H40  N39  C40  109.38  3.000
 9G7  H40  N39  C38  109.33  3.000
 9G7  C40  N39  C38  111.54  3.000
 9G7  H43  C40  H42  106.69  3.000
 9G7  H43  C40  C41  109.94  3.000
 9G7  H42  C40  C41  108.66  3.000
 9G7  H43  C40  N39  108.85  3.000
 9G7  H42  C40  N39  112.41  3.000
 9G7  C41  C40  N39  110.21  3.000
 9G7  H45  C41  H44  107.15  3.000
 9G7  H45  C41  C40  109.40  3.000
 9G7  H44  C41  C40  109.05  3.000
 9G7  H45  C41  C36  110.62  3.000
 9G7  H44  C41  C36  109.31  3.000
 9G7  C40  C41  C36  111.21  3.000
 9G7  H11  C02  H10  106.54  3.000
 9G7  H11  C02  C03  109.74  3.000
 9G7  H10  C02  C03  109.77  3.000
 9G7  H11  C02  C01  109.20  3.000
 9G7  H10  C02  C01  109.52  3.000
 9G7  C03  C02  C01  111.93  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
 9G7  CONST_01  C14  C13  C12  C10    0.00   0.0  0
 9G7  CONST_02  C14  C15  C09  C10    0.00   0.0  0
 9G7  CONST_05  C09  C15  C14  C13    0.00   0.0  0
 9G7  CONST_06  C09  C10  C12  C13    0.00   0.0  0
 9G7  CONST_07  C12  C13  C14  C15    0.00   0.0  0
 9G7  CONST_08  C12  C10  C09  C15    0.00   0.0  0
 9G7  CONST_11  C09  C07  C08  C03  180.00   0.0  0
 9G7  CONST_12  C06  C07  C08  C03    0.00   0.0  0
 9G7  CONST_13  C06  C05  C04  C03    0.00   0.0  0
 9G7  CONST_14  C07  C06  C05  C04    0.00   0.0  0
 9G7  CONST_15  C07  C08  C03  C04    0.00   0.0  0
 9G7  CONST_16  C09  C07  C06  C05  180.00   0.0  0
 9G7  CONST_17  C08  C07  C06  C05    0.00   0.0  0
 9G7  CONST_18  C08  C03  C04  C05    0.00   0.0  0
 9G7  CONST_19  C14  C15  C09  C07  180.00   0.0  0
 9G7  CONST_20  C12  C10  C09  C07  180.00   0.0  0
 9G7  CONST_21  C16  C15  C09  C10  180.00   0.0  0
 9G7  CONST_22  C16  C15  C14  C13  180.00   0.0  0
 9G7  CONST_23  F11  C10  C12  C13  180.00   0.0  0
 9G7  CONST_24  F11  C10  C09  C15  180.00   0.0  0
 9G7  CONST_25  C07  C08  C03  C02  180.00   0.0  0
 9G7  CONST_26  C05  C04  C03  C02  180.00   0.0  0
 9G7  CONST_27  C16  C15  C09  C07    0.00   0.0  0
 9G7  CONST_28  F11  C10  C09  C07    0.00   0.0  0
 9G7  CONST_29  H1   C13  C12  C10  180.00   0.0  0
 9G7  CONST_30  H13  C05  C04  C03  180.00   0.0  0
 9G7  CONST_31  H14  C06  C05  C04  180.00   0.0  0
 9G7  CONST_32  H15  C08  C03  C04  180.00   0.0  0
 9G7  CONST_33  H12  C04  C05  C06  180.00   0.0  0
 9G7  CONST_34  H17  C14  C15  C09  180.00   0.0  0
 9G7  CONST_35  H16  C12  C10  C09  180.00   0.0  0
 9G7  CONST_36  O34  C33  N31  C30  180.00   0.0  0
 9G7  CONST_37  C35  C33  N31  C30    0.00   0.0  0
 9G7  CONST_38  O34  C33  N31  C32    0.00   0.0  0
 9G7  CONST_39  C35  C33  N31  C32  180.00   0.0  0
 9G7  Var_01    C30  C29  C28  C26   54.96  30.0  1
 9G7  Var_02    C30  N31  C32  C26  -59.72  30.0  1
 9G7  Var_03    N31  C30  C29  C28  -55.38  30.0  1
 9G7  Var_04    C32  N31  C30  C29   58.53  30.0  1
 9G7  Var_05    N39  C38  C37  C36  -57.23  30.0  1
 9G7  Var_06    N39  C40  C41  C36   56.88  30.0  1
 9G7  Var_07    C40  N39  C38  C37   61.29  30.0  1
 9G7  Var_08    C41  C40  N39  C38  -61.13  30.0  1
 9G7  Var_09    C08  C03  C02  C01  -76.45  30.0  2
 9G7  Var_10    C36  C35  C33  N31  174.41  30.0  3
 9G7  Var_11    H7   C01  C02  C03   59.66  30.0  3
 9G7  Var_12    C16  C18  C19  C20  178.49  30.0  3
 9G7  Var_13    O23  C22  N21  C20   -2.70  30.0  2
 9G7  Var_14    C19  C20  N21  C22  172.33  30.0  1
 9G7  Var_15    N21  C20  C19  C18  179.52  30.0  3
 9G7  Var_16    H24  C25  O24  C22  -61.71  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
 9G7  chir_01  C26  C28  C16  C32  negativ
 9G7  chir_02  C16  C15  C26  C18  negativ
 9G7  chir_03  C36  C35  C37  C41  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
 9G7  plan-1  C10  0.020
 9G7  plan-1  C13  0.020
 9G7  plan-1  C15  0.020
 9G7  plan-1  C07  0.020
 9G7  plan-1  C09  0.020
 9G7  plan-1  F11  0.020
 9G7  plan-1  C12  0.020
 9G7  plan-1  C14  0.020
 9G7  plan-1  C16  0.020
 9G7  plan-1  H1   0.020
 9G7  plan-1  H16  0.020
 9G7  plan-1  H17  0.020
 9G7  plan-2  C03  0.020
 9G7  plan-2  C04  0.020
 9G7  plan-2  C05  0.020
 9G7  plan-2  C06  0.020
 9G7  plan-2  C07  0.020
 9G7  plan-2  C08  0.020
 9G7  plan-2  C09  0.020
 9G7  plan-2  H12  0.020
 9G7  plan-2  H13  0.020
 9G7  plan-2  H14  0.020
 9G7  plan-2  H15  0.020
 9G7  plan-2  C02  0.020
 9G7  plan-3  C30  0.020
 9G7  plan-3  N31  0.020
 9G7  plan-3  C32  0.020
 9G7  plan-3  C33  0.020
 9G7  plan-3  O34  0.020
 9G7  plan-3  C35  0.020
 9G7  plan-4  C22  0.020
 9G7  plan-4  N21  0.020
 9G7  plan-4  O23  0.020
 9G7  plan-4  O24  0.020

