# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 12:34:00 2020
#   Inital geometry file: a 252 line input string
#   Ligand name: methyl [(1S)-1-{[2-(3-{(3S,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}propyl)-2-(biphenyl-4-ylmethyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)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
 QG8  QG8  'methyl [(1S)-1-{[2-(3-{(3S,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}propyl)-2-(biphenyl-4-ylmethyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name)'  ligand  106  54  .  2021-08-20  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QG8
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
 QG8  C1    C  C     0   0.648    4.6969  -0.1132   0.6611
 QG8  O2    O  O     0  -0.475    5.1912   0.7993   1.2958
 QG8  C3    C  CT    0  -0.276    3.2610  -0.1614   0.1493
 QG8  C4    C  CH1   0   0.048    3.0512  -1.6707  -0.0513
 QG8  C5    C  CH2   0  -0.305    4.4503  -2.1518  -0.4461
 QG8  N6    N  NT    0  -0.464    5.3282  -1.2288   0.2443
 QG8  C7    C  CR15  0  -0.189    6.7529  -1.4730   0.3258
 QG8  C8    C  CR56  0   0.100    7.5762  -0.4105  -0.3529
 QG8  C9    C  CR56  0   0.115    8.2845   0.3462   0.5729
 QG8  C10   C  CH2   0  -0.532    8.0261  -0.1304   1.9709
 QG8  C11   C  CR15  0   0.060    7.3623  -1.5024   1.7513
 QG8  O12   O  OH1   0  -0.658    6.4032  -1.8820   2.6947
 QG8  C13   C  CR16  0  -0.329    9.0883   1.3919   0.1422
 QG8  C14   C  CR16  0  -0.246    9.1659   1.6722  -1.2174
 QG8  C15   C  CR16  0  -0.265    8.4576   0.9089  -2.1410
 QG8  C16   C  CR16  0  -0.320    7.6572  -0.1426  -1.7103
 QG8  O17   O  OH1   0  -0.658    2.6435  -2.2366   1.1690
 QG8  C19   C  CH2   0  -0.255   -0.0949   1.0234   1.7452
 QG8  C20   C  CH2   0  -0.402    2.2903   0.5018   1.1230
 QG8  C21   C  CH2   0  -0.536    3.2320   0.5117  -1.2529
 QG8  C22   C  CR6   0   0.156    3.5799   1.9749  -1.2777
 QG8  C23   C  CR16  0  -0.292    4.9023   2.3888  -1.4267
 QG8  C24   C  CR16  0  -0.253    5.2314   3.7363  -1.4542
 QG8  C25   C  CR16  0  -0.273    4.2393   4.7009  -1.3320
 QG8  C26   C  CR16  0  -0.243    2.9165   4.3036  -1.1912
 QG8  C27   C  CR16  0  -0.317    2.5928   2.9530  -1.1690
 QG8  C28   C  CR6   0   0.078   -7.5887   1.3992  -0.4225
 QG8  C29   C  CR6   0   0.086   -6.2783   1.5285   0.2435
 QG8  C30   C  CR16  0  -0.295   -6.0303   0.9055   1.4646
 QG8  C31   C  CR16  0  -0.285   -4.7902   1.0167   2.0767
 QG8  C32   C  CR6   0   0.086   -3.7665   1.7514   1.4920
 QG8  C33   C  CR16  0  -0.245   -4.0132   2.3774   0.2741
 QG8  C34   C  CR16  0  -0.303   -5.2495   2.2733  -0.3379
 QG8  C35   C  CH2   0  -0.356   -2.3939   1.7898   2.1019
 QG8  N36   N  NT    0  -0.277   -1.4821   0.9694   1.3119
 QG8  N37   N  NH1   0  -0.514   -1.9571  -0.3227   1.2351
 QG8  C38   C  C     0   0.598   -2.4222  -0.8271   0.0757
 QG8  C39   C  CH1   0  -0.174   -3.1359  -2.1723   0.2138
 QG8  N40   N  NH1   0  -0.655   -4.3504  -2.0735  -0.5593
 QG8  C41   C  C     0   0.765   -5.5778  -2.2199  -0.0194
 QG8  O42   O  O2    0  -0.477   -6.5202  -1.9057  -0.9113
 QG8  C43   C  CH3   0  -0.414   -7.8732  -2.0497  -0.4983
 QG8  O44   O  O     0  -0.520   -5.8137  -2.6047   1.1073
 QG8  C45   C  CT    0  -0.086   -2.2586  -3.3900  -0.1812
 QG8  C46   C  CH3   0  -0.673   -1.0591  -3.4681   0.7647
 QG8  C47   C  CH3   0  -0.643   -3.1030  -4.6540  -0.0047
 QG8  C48   C  CH3   0  -0.647   -1.7682  -3.3118  -1.6265
 QG8  O49   O  O     0  -0.465   -2.3146  -0.2741  -1.0018
 QG8  C50   C  CR16  0  -0.297   -7.6709   1.2334  -1.8055
 QG8  C51   C  CR16  0  -0.242   -8.9003   1.0927  -2.4319
 QG8  C52   C  CR16  0  -0.267  -10.0721   1.1102  -1.6865
 QG8  C53   C  CR16  0  -0.240  -10.0034   1.2766  -0.3095
 QG8  C54   C  CR16  0  -0.307   -8.7731   1.4205   0.3153
 QG8  H4    H  HCH1  0   0.232    2.3254  -1.8760  -0.8477
 QG8  H5    H  HCH2  0   0.264    4.6301  -3.1800  -0.1245
 QG8  H5A   H  HCH2  0   0.241    4.6015  -2.1172  -1.5298
 QG8  H7    H  HCR5  0   0.276    6.9064  -2.4455  -0.1458
 QG8  H10   H  HCH2  0   0.245    8.9396  -0.2109   2.5644
 QG8  H10A  H  HCH2  0   0.257    7.3508   0.5513   2.4899
 QG8  H11   H  HCR5  0   0.228    8.1734  -2.2424   1.7024
 QG8  HO12  H  HOH1  0   0.453    6.8468  -1.9828   3.5426
 QG8  H13   H  HCR6  0   0.246    9.6492   1.9877   0.8523
 QG8  H14   H  HCR6  0   0.252    9.7884   2.4881  -1.5624
 QG8  H15   H  HCR6  0   0.251    8.5338   1.1340  -3.1970
 QG8  H16   H  HCR6  0   0.250    7.1037  -0.7383  -2.4272
 QG8  HO17  H  HOH1  0   0.454    2.5063  -3.1794   1.0350
 QG8  H18   H  HCH2  0   0.256    0.5762  -0.7231   0.6952
 QG8  H18A  H  HCH2  0   0.225    0.6153   0.7523  -0.2405
 QG8  H19   H  HCH2  0   0.203    0.0404   0.5925   2.7502
 QG8  H19A  H  HCH2  0   0.234    0.1716   2.0810   1.8202
 QG8  H20   H  HCH2  0   0.238    2.4527   0.1027   2.1268
 QG8  H20A  H  HCH2  0   0.236    2.5360   1.5651   1.1861
 QG8  H21   H  HCH2  0   0.266    3.9099  -0.0228  -1.9242
 QG8  H21A  H  HCH2  0   0.265    2.2324   0.3637  -1.6664
 QG8  H23   H  HCR6  0   0.267    5.6908   1.6532  -1.5243
 QG8  H24   H  HCR6  0   0.246    6.2661   4.0319  -1.5750
 QG8  H25   H  HCR6  0   0.251    4.4933   5.7529  -1.3546
 QG8  H26   H  HCR6  0   0.252    2.1326   5.0450  -1.1047
 QG8  H27   H  HCR6  0   0.246    1.5537   2.6609  -1.0717
 QG8  H30   H  HCR6  0   0.247   -6.7980   0.3018   1.9319
 QG8  H31   H  HCR6  0   0.247   -4.6109   0.5065   3.0159
 QG8  H33   H  HCR6  0   0.242   -3.2289   2.9511  -0.2044
 QG8  H34   H  HCR6  0   0.247   -5.4206   2.7864  -1.2764
 QG8  H35   H  HCH2  0   0.259   -1.9978   2.8074   2.1051
 QG8  H35A  H  HCH2  0   0.226   -2.4390   1.4592   3.1509
 QG8  HN37  H  HNH1  0   0.387   -2.1353  -0.8188   2.1015
 QG8  H39   H  HCH1  0   0.268   -3.4277  -2.3244   1.2553
 QG8  HN40  H  HNH1  0   0.394   -4.2836  -1.6417  -1.4685
 QG8  H43   H  HCH3  0   0.235   -8.1128  -3.0866  -0.2604
 QG8  H43A  H  HCH3  0   0.231   -8.1052  -1.4190   0.3593
 QG8  H43B  H  HCH3  0   0.244   -8.4768  -1.7229  -1.3404
 QG8  H46   H  HCH3  0   0.228   -1.3780  -3.5132   1.8089
 QG8  H46A  H  HCH3  0   0.237   -0.4770  -4.3685   0.5624
 QG8  H46B  H  HCH3  0   0.240   -0.3834  -2.6180   0.6594
 QG8  H47   H  HCH3  0   0.232   -3.9424  -4.6812  -0.7003
 QG8  H47A  H  HCH3  0   0.230   -2.4931  -5.5405  -0.1877
 QG8  H47B  H  HCH3  0   0.225   -3.5022  -4.7312   1.0084
 QG8  H48   H  HCH3  0   0.229   -1.0721  -2.4884  -1.7865
 QG8  H48A  H  HCH3  0   0.227   -1.2482  -4.2354  -1.8878
 QG8  H48B  H  HCH3  0   0.225   -2.5936  -3.2003  -2.3318
 QG8  H50   H  HCR6  0   0.250   -6.7657   1.1899  -2.3981
 QG8  H51   H  HCR6  0   0.255   -8.9421   0.9588  -3.5053
 QG8  H52   H  HCR6  0   0.255  -11.0310   0.9963  -2.1754
 QG8  H53   H  HCR6  0   0.255  -10.9097   1.3012   0.2819
 QG8  H54   H  HCR6  0   0.252   -8.7358   1.5643   1.3881
 QG8  C18   C  CH2   0  -0.476    0.8236   0.3380   0.7482

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
 QG8  C1   O2    double    1.216  0.020  1.216
 QG8  C1   C3    single    1.525  0.020  1.525
 QG8  C1   N6    single    1.348  0.020  1.348
 QG8  C3   C4    single    1.537  0.020  1.537
 QG8  C3   C20   single    1.526  0.020  1.526
 QG8  C3   C21   single    1.556  0.020  1.556
 QG8  C4   C5    single    1.531  0.020  1.531
 QG8  C4   O17   single    1.405  0.020  1.405
 QG8  C5   N6    single    1.449  0.020  1.449
 QG8  N6   C7    single    1.448  0.020  1.448
 QG8  C7   C8    single    1.506  0.020  1.506
 QG8  C7   C11   single    1.551  0.020  1.551
 QG8  C8   C9    aromatic  1.390  0.020  1.390
 QG8  C8   C16   aromatic  1.386  0.020  1.386
 QG8  C9   C10   single    1.499  0.020  1.499
 QG8  C9   C13   aromatic  1.387  0.020  1.387
 QG8  C10  C11   single    1.540  0.020  1.540
 QG8  C11  O12   single    1.398  0.020  1.398
 QG8  C13  C14   aromatic  1.390  0.020  1.390
 QG8  C14  C15   aromatic  1.392  0.020  1.392
 QG8  C15  C16   aromatic  1.390  0.020  1.390
 QG8  C18  C19   single    1.519  0.020  1.519
 QG8  C18  C20   single    1.523  0.020  1.523
 QG8  C19  N36   single    1.454  0.020  1.454
 QG8  C21  C22   single    1.504  0.020  1.504
 QG8  C22  C23   aromatic  1.394  0.020  1.394
 QG8  C22  C27   aromatic  1.394  0.020  1.394
 QG8  C23  C24   aromatic  1.387  0.020  1.387
 QG8  C24  C25   aromatic  1.389  0.020  1.389
 QG8  C25  C26   aromatic  1.388  0.020  1.388
 QG8  C26  C27   aromatic  1.389  0.020  1.389
 QG8  C28  C29   single    1.476  0.020  1.476
 QG8  C28  C50   aromatic  1.395  0.020  1.395
 QG8  C28  C54   aromatic  1.396  0.020  1.396
 QG8  C29  C30   aromatic  1.393  0.020  1.393
 QG8  C29  C34   aromatic  1.397  0.020  1.397
 QG8  C30  C31   aromatic  1.387  0.020  1.387
 QG8  C31  C32   aromatic  1.389  0.020  1.389
 QG8  C32  C33   aromatic  1.391  0.020  1.391
 QG8  C32  C35   single    1.503  0.020  1.503
 QG8  C33  C34   aromatic  1.383  0.020  1.383
 QG8  C35  N36   single    1.459  0.020  1.459
 QG8  N36  N37   single    1.379  0.020  1.379
 QG8  N37  C38   single    1.347  0.020  1.347
 QG8  C38  C39   single    1.529  0.020  1.529
 QG8  C38  O49   double    1.216  0.020  1.216
 QG8  C39  N40   single    1.443  0.020  1.443
 QG8  C39  C45   single    1.552  0.020  1.552
 QG8  N40  C41   single    1.349  0.020  1.349
 QG8  C41  O42   single    1.335  0.020  1.335
 QG8  C41  O44   double    1.214  0.020  1.214
 QG8  O42  C43   single    1.422  0.020  1.422
 QG8  C45  C46   single    1.530  0.020  1.530
 QG8  C45  C47   single    1.530  0.020  1.530
 QG8  C45  C48   single    1.528  0.020  1.528
 QG8  C50  C51   aromatic  1.387  0.020  1.387
 QG8  C51  C52   aromatic  1.389  0.020  1.389
 QG8  C52  C53   aromatic  1.389  0.020  1.389
 QG8  C53  C54   aromatic  1.387  0.020  1.387
 QG8  C4   H4    single    0.970  0.020  1.090
 QG8  C5   H5    single    0.970  0.020  1.090
 QG8  C5   H5A   single    0.970  0.020  1.090
 QG8  C7   H7    single    0.970  0.020  1.090
 QG8  C10  H10   single    0.970  0.020  1.090
 QG8  C10  H10A  single    0.970  0.020  1.090
 QG8  C11  H11   single    0.970  0.020  1.090
 QG8  O12  HO12  single    0.850  0.020  0.980
 QG8  C13  H13   single    0.930  0.020  1.080
 QG8  C14  H14   single    0.930  0.020  1.080
 QG8  C15  H15   single    0.930  0.020  1.080
 QG8  C16  H16   single    0.930  0.020  1.080
 QG8  O17  HO17  single    0.850  0.020  0.980
 QG8  C18  H18   single    0.970  0.020  1.090
 QG8  C18  H18A  single    0.970  0.020  1.090
 QG8  C19  H19   single    0.970  0.020  1.090
 QG8  C19  H19A  single    0.970  0.020  1.090
 QG8  C20  H20   single    0.970  0.020  1.090
 QG8  C20  H20A  single    0.970  0.020  1.090
 QG8  C21  H21   single    0.970  0.020  1.090
 QG8  C21  H21A  single    0.970  0.020  1.090
 QG8  C23  H23   single    0.930  0.020  1.080
 QG8  C24  H24   single    0.930  0.020  1.080
 QG8  C25  H25   single    0.930  0.020  1.080
 QG8  C26  H26   single    0.930  0.020  1.080
 QG8  C27  H27   single    0.930  0.020  1.080
 QG8  C30  H30   single    0.930  0.020  1.080
 QG8  C31  H31   single    0.930  0.020  1.080
 QG8  C33  H33   single    0.930  0.020  1.080
 QG8  C34  H34   single    0.930  0.020  1.080
 QG8  C35  H35   single    0.970  0.020  1.090
 QG8  C35  H35A  single    0.970  0.020  1.090
 QG8  N37  HN37  single    0.860  0.020  1.020
 QG8  C39  H39   single    0.970  0.020  1.090
 QG8  N40  HN40  single    0.860  0.020  1.020
 QG8  C43  H43   single    0.970  0.020  1.090
 QG8  C43  H43A  single    0.970  0.020  1.090
 QG8  C43  H43B  single    0.970  0.020  1.090
 QG8  C46  H46   single    0.970  0.020  1.090
 QG8  C46  H46A  single    0.970  0.020  1.090
 QG8  C46  H46B  single    0.970  0.020  1.090
 QG8  C47  H47   single    0.970  0.020  1.090
 QG8  C47  H47A  single    0.970  0.020  1.090
 QG8  C47  H47B  single    0.970  0.020  1.090
 QG8  C48  H48   single    0.970  0.020  1.090
 QG8  C48  H48A  single    0.970  0.020  1.090
 QG8  C48  H48B  single    0.970  0.020  1.090
 QG8  C50  H50   single    0.930  0.020  1.080
 QG8  C51  H51   single    0.930  0.020  1.080
 QG8  C52  H52   single    0.930  0.020  1.080
 QG8  C53  H53   single    0.930  0.020  1.080
 QG8  C54  H54   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
 QG8  N6    C1   C3    108.12  3.000
 QG8  N6    C1   O2    126.29  3.000
 QG8  C3    C1   O2    125.55  3.000
 QG8  C21   C3   C20   112.03  3.000
 QG8  C21   C3   C4    107.74  3.000
 QG8  C20   C3   C4    115.03  3.000
 QG8  C21   C3   C1    107.84  3.000
 QG8  C20   C3   C1    111.77  3.000
 QG8  C4    C3   C1    101.73  3.000
 QG8  H4    C4   O17   111.29  3.000
 QG8  H4    C4   C5    111.01  3.000
 QG8  O17   C4   C5    111.24  3.000
 QG8  H4    C4   C3    111.65  3.000
 QG8  O17   C4   C3    108.76  3.000
 QG8  C5    C4   C3    102.56  3.000
 QG8  H5A   C5   H5    107.36  3.000
 QG8  H5A   C5   N6    111.58  3.000
 QG8  H5    C5   N6    111.08  3.000
 QG8  H5A   C5   C4    111.81  3.000
 QG8  H5    C5   C4    111.73  3.000
 QG8  N6    C5   C4    103.33  3.000
 QG8  C7    N6   C5    121.04  3.000
 QG8  C7    N6   C1    125.66  3.000
 QG8  C5    N6   C1    113.01  3.000
 QG8  H7    C7   C11   108.96  3.000
 QG8  H7    C7   C8    110.91  3.000
 QG8  C11   C7   C8    102.29  3.000
 QG8  H7    C7   N6    105.33  3.000
 QG8  C11   C7   N6    116.21  3.000
 QG8  C8    C7   N6    113.19  3.000
 QG8  C16   C8   C9    121.16  3.000
 QG8  C16   C8   C7    127.57  3.000
 QG8  C9    C8   C7    111.26  3.000
 QG8  C13   C9   C10   128.96  3.000
 QG8  C13   C9   C8    119.92  3.000
 QG8  C10   C9   C8    111.12  3.000
 QG8  H10A  C10  H10   107.77  3.000
 QG8  H10A  C10  C11   110.96  3.000
 QG8  H10   C10  C11   111.86  3.000
 QG8  H10A  C10  C9    110.58  3.000
 QG8  H10   C10  C9    112.70  3.000
 QG8  C11   C10  C9    102.97  3.000
 QG8  H11   C11  O12   110.70  3.000
 QG8  H11   C11  C10   106.75  3.000
 QG8  O12   C11  C10   116.20  3.000
 QG8  H11   C11  C7    105.18  3.000
 QG8  O12   C11  C7    110.85  3.000
 QG8  C10   C11  C7    106.48  3.000
 QG8  HO12  O12  C11   107.87  3.000
 QG8  H13   C13  C14   120.07  3.000
 QG8  H13   C13  C9    120.73  3.000
 QG8  C14   C13  C9    119.20  3.000
 QG8  H14   C14  C15   119.63  3.000
 QG8  H14   C14  C13   119.71  3.000
 QG8  C15   C14  C13   120.66  3.000
 QG8  H15   C15  C16   120.01  3.000
 QG8  H15   C15  C14   119.83  3.000
 QG8  C16   C15  C14   120.15  3.000
 QG8  H16   C16  C15   120.32  3.000
 QG8  H16   C16  C8    120.77  3.000
 QG8  C15   C16  C8    118.91  3.000
 QG8  HO17  O17  C4    108.36  3.000
 QG8  H19A  C19  H19   106.61  3.000
 QG8  H19A  C19  N36   106.80  3.000
 QG8  H19   C19  N36   111.99  3.000
 QG8  H19A  C19  C18   109.52  3.000
 QG8  H19   C19  C18   110.36  3.000
 QG8  N36   C19  C18   111.37  3.000
 QG8  H20A  C20  H20   105.60  3.000
 QG8  H20A  C20  C18   109.59  3.000
 QG8  H20   C20  C18   109.27  3.000
 QG8  H20A  C20  C3    108.45  3.000
 QG8  H20   C20  C3    109.44  3.000
 QG8  C18   C20  C3    114.13  3.000
 QG8  H21A  C21  H21   105.60  3.000
 QG8  H21A  C21  C22   109.71  3.000
 QG8  H21   C21  C22   108.78  3.000
 QG8  H21A  C21  C3    107.45  3.000
 QG8  H21   C21  C3    109.29  3.000
 QG8  C22   C21  C3    115.56  3.000
 QG8  C27   C22  C23   118.16  3.000
 QG8  C27   C22  C21   121.17  3.000
 QG8  C23   C22  C21   120.67  3.000
 QG8  H23   C23  C24   119.03  3.000
 QG8  H23   C23  C22   119.93  3.000
 QG8  C24   C23  C22   121.04  3.000
 QG8  H24   C24  C25   120.18  3.000
 QG8  H24   C24  C23   119.61  3.000
 QG8  C25   C24  C23   120.22  3.000
 QG8  H25   C25  C26   120.25  3.000
 QG8  H25   C25  C24   120.36  3.000
 QG8  C26   C25  C24   119.39  3.000
 QG8  H26   C26  C27   119.73  3.000
 QG8  H26   C26  C25   120.14  3.000
 QG8  C27   C26  C25   120.13  3.000
 QG8  H27   C27  C26   119.15  3.000
 QG8  H27   C27  C22   119.79  3.000
 QG8  C26   C27  C22   121.06  3.000
 QG8  C54   C28  C50   118.41  3.000
 QG8  C54   C28  C29   120.91  3.000
 QG8  C50   C28  C29   120.67  3.000
 QG8  C34   C29  C30   118.18  3.000
 QG8  C34   C29  C28   120.85  3.000
 QG8  C30   C29  C28   120.97  3.000
 QG8  H30   C30  C31   119.21  3.000
 QG8  H30   C30  C29   120.10  3.000
 QG8  C31   C30  C29   120.66  3.000
 QG8  H31   C31  C32   119.46  3.000
 QG8  H31   C31  C30   119.50  3.000
 QG8  C32   C31  C30   121.02  3.000
 QG8  C35   C32  C33   120.38  3.000
 QG8  C35   C32  C31   121.06  3.000
 QG8  C33   C32  C31   118.41  3.000
 QG8  H33   C33  C34   119.44  3.000
 QG8  H33   C33  C32   119.78  3.000
 QG8  C34   C33  C32   120.78  3.000
 QG8  H34   C34  C33   119.26  3.000
 QG8  H34   C34  C29   119.80  3.000
 QG8  C33   C34  C29   120.94  3.000
 QG8  H35A  C35  H35   106.98  3.000
 QG8  H35A  C35  N36   111.89  3.000
 QG8  H35   C35  N36   107.39  3.000
 QG8  H35A  C35  C32   109.98  3.000
 QG8  H35   C35  C32   110.88  3.000
 QG8  N36   C35  C32   109.68  3.000
 QG8  N37   N36  C35   109.99  3.000
 QG8  N37   N36  C19   112.34  3.000
 QG8  C35   N36  C19   114.44  3.000
 QG8  HN37  N37  C38   119.43  3.000
 QG8  HN37  N37  N36   118.12  3.000
 QG8  C38   N37  N36   121.18  3.000
 QG8  O49   C38  C39   121.43  3.000
 QG8  O49   C38  N37   124.18  3.000
 QG8  C39   C38  N37   114.38  3.000
 QG8  H39   C39  C45   106.52  3.000
 QG8  H39   C39  N40   107.19  3.000
 QG8  C45   C39  N40   113.15  3.000
 QG8  H39   C39  C38   109.47  3.000
 QG8  C45   C39  C38   113.79  3.000
 QG8  N40   C39  C38   106.51  3.000
 QG8  HN40  N40  C41   117.87  3.000
 QG8  HN40  N40  C39   117.16  3.000
 QG8  C41   N40  C39   122.96  3.000
 QG8  O44   C41  O42   123.89  3.000
 QG8  O44   C41  N40   125.64  3.000
 QG8  O42   C41  N40   110.45  3.000
 QG8  C43   O42  C41   116.99  3.000
 QG8  H43B  C43  H43A  108.52  3.000
 QG8  H43B  C43  H43   109.45  3.000
 QG8  H43A  C43  H43   109.39  3.000
 QG8  H43B  C43  O42   105.85  3.000
 QG8  H43A  C43  O42   111.88  3.000
 QG8  H43   C43  O42   111.64  3.000
 QG8  C48   C45  C47   109.17  3.000
 QG8  C48   C45  C46   109.62  3.000
 QG8  C47   C45  C46   108.61  3.000
 QG8  C48   C45  C39   112.46  3.000
 QG8  C47   C45  C39   107.87  3.000
 QG8  C46   C45  C39   109.03  3.000
 QG8  H46B  C46  H46A  107.15  3.000
 QG8  H46B  C46  H46   107.76  3.000
 QG8  H46A  C46  H46   107.39  3.000
 QG8  H46B  C46  C45   112.72  3.000
 QG8  H46A  C46  C45   110.23  3.000
 QG8  H46   C46  C45   111.36  3.000
 QG8  H47B  C47  H47A  107.60  3.000
 QG8  H47B  C47  H47   107.98  3.000
 QG8  H47A  C47  H47   107.64  3.000
 QG8  H47B  C47  C45   111.54  3.000
 QG8  H47A  C47  C45   110.08  3.000
 QG8  H47   C47  C45   111.82  3.000
 QG8  H48B  C48  H48A  106.97  3.000
 QG8  H48B  C48  H48   108.12  3.000
 QG8  H48A  C48  H48   107.44  3.000
 QG8  H48B  C48  C45   111.95  3.000
 QG8  H48A  C48  C45   109.63  3.000
 QG8  H48   C48  C45   112.48  3.000
 QG8  H50   C50  C51   119.33  3.000
 QG8  H50   C50  C28   119.87  3.000
 QG8  C51   C50  C28   120.79  3.000
 QG8  H51   C51  C52   120.07  3.000
 QG8  H51   C51  C50   119.65  3.000
 QG8  C52   C51  C50   120.28  3.000
 QG8  H52   C52  C53   120.29  3.000
 QG8  H52   C52  C51   120.24  3.000
 QG8  C53   C52  C51   119.47  3.000
 QG8  H53   C53  C54   119.61  3.000
 QG8  H53   C53  C52   120.20  3.000
 QG8  C54   C53  C52   120.19  3.000
 QG8  H54   C54  C53   119.37  3.000
 QG8  H54   C54  C28   119.77  3.000
 QG8  C53   C54  C28   120.86  3.000
 QG8  H18A  C18  H18   106.36  3.000
 QG8  H18A  C18  C20   111.46  3.000
 QG8  H18   C18  C20   109.58  3.000
 QG8  H18A  C18  C19   107.92  3.000
 QG8  H18   C18  C19   109.49  3.000
 QG8  C20   C18  C19   111.86  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
 QG8  CONST_01  C14   C13  C9   C8      0.00   0.0  0
 QG8  CONST_02  C14   C15  C16  C8      0.00   0.0  0
 QG8  CONST_03  C15   C16  C8   C9      0.00   0.0  0
 QG8  CONST_04  C15   C14  C13  C9      0.00   0.0  0
 QG8  CONST_05  C16   C8   C9   C13     0.00   0.0  0
 QG8  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 QG8  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 QG8  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 QG8  CONST_09  C26   C27  C22  C23     0.00   0.0  0
 QG8  CONST_10  C26   C25  C24  C23     0.00   0.0  0
 QG8  CONST_11  C27   C22  C23  C24     0.00   0.0  0
 QG8  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 QG8  CONST_13  C31   C30  C29  C28   180.00   0.0  0
 QG8  CONST_14  C33   C34  C29  C28   180.00   0.0  0
 QG8  CONST_15  C52   C51  C50  C28     0.00   0.0  0
 QG8  CONST_16  C52   C53  C54  C28     0.00   0.0  0
 QG8  CONST_17  C51   C50  C28  C29   180.00   0.0  0
 QG8  CONST_18  C53   C54  C28  C29   180.00   0.0  0
 QG8  CONST_19  C32   C31  C30  C29     0.00   0.0  0
 QG8  CONST_20  C32   C33  C34  C29     0.00   0.0  0
 QG8  CONST_23  C33   C34  C29  C30     0.00   0.0  0
 QG8  CONST_24  C33   C32  C31  C30     0.00   0.0  0
 QG8  CONST_25  C34   C29  C30  C31     0.00   0.0  0
 QG8  CONST_26  C34   C33  C32  C31     0.00   0.0  0
 QG8  CONST_29  C53   C54  C28  C50     0.00   0.0  0
 QG8  CONST_30  C53   C52  C51  C50     0.00   0.0  0
 QG8  CONST_31  C54   C28  C50  C51     0.00   0.0  0
 QG8  CONST_32  C54   C53  C52  C51     0.00   0.0  0
 QG8  CONST_33  C5    N6   C1   C3      0.00   0.0  0
 QG8  CONST_34  C7    N6   C1   C3    180.00   0.0  0
 QG8  CONST_35  C24   C23  C22  C21   180.00   0.0  0
 QG8  CONST_36  C26   C27  C22  C21   180.00   0.0  0
 QG8  CONST_37  C35   C32  C31  C30   180.00   0.0  0
 QG8  CONST_38  C35   C32  C33  C34   180.00   0.0  0
 QG8  CONST_39  C5    N6   C1   O2    180.00   0.0  0
 QG8  CONST_40  C7    N6   C1   O2      0.00   0.0  0
 QG8  CONST_41  H16   C16  C8   C7      0.00   0.0  0
 QG8  CONST_42  H13   C13  C9   C8    180.00   0.0  0
 QG8  CONST_43  H15   C15  C16  C8    180.00   0.0  0
 QG8  CONST_44  H14   C14  C13  C9    180.00   0.0  0
 QG8  CONST_45  H24   C24  C23  C22   180.00   0.0  0
 QG8  CONST_46  H26   C26  C27  C22   180.00   0.0  0
 QG8  CONST_47  H27   C27  C22  C23   180.00   0.0  0
 QG8  CONST_48  H25   C25  C24  C23   180.00   0.0  0
 QG8  CONST_49  H23   C23  C24  C25   180.00   0.0  0
 QG8  CONST_50  H30   C30  C29  C28     0.00   0.0  0
 QG8  CONST_51  H34   C34  C29  C28     0.00   0.0  0
 QG8  CONST_52  H51   C51  C50  C28   180.00   0.0  0
 QG8  CONST_53  H53   C53  C54  C28   180.00   0.0  0
 QG8  CONST_54  H50   C50  C28  C29     0.00   0.0  0
 QG8  CONST_55  H54   C54  C28  C29     0.00   0.0  0
 QG8  CONST_56  H31   C31  C30  C29   180.00   0.0  0
 QG8  CONST_57  H33   C33  C34  C29   180.00   0.0  0
 QG8  CONST_58  H52   C52  C51  C50   180.00   0.0  0
 QG8  CONST_59  C39   C38  N37  N36   180.00   0.0  0
 QG8  CONST_60  O49   C38  N37  N36     0.00   0.0  0
 QG8  CONST_61  HN37  N37  C38  C39     0.00   0.0  0
 QG8  Var_01    C4    C5   N6   C1    -16.71  30.0  1
 QG8  Var_02    C11   C10  C9   C8     14.35  30.0  1
 QG8  Var_03    C23   C22  C21  C3     89.05  30.0  2
 QG8  Var_04    N36   C35  C32  C31   105.63  30.0  2
 QG8  Var_05    C19   C18  C20  C3   -179.65  30.0  1
 QG8  Var_06    C32   C35  N36  C19   175.01  30.0  1
 QG8  Var_07    C35   N36  C19  C18  -170.54  30.0  3
 QG8  Var_08    C38   N37  N36  C19  -120.61  30.0  2
 QG8  Var_09    N36   C19  C18  C20   174.61  30.0  3
 QG8  Var_10    O42   C41  N40  C39   171.73  30.0  2
 QG8  Var_11    H46   C46  C45  C39    55.83  30.0  3
 QG8  Var_12    H47   C47  C45  C39    65.44  30.0  3
 QG8  Var_13    H48   C48  C45  C39    66.51  30.0  3
 QG8  Var_14    H43   C43  O42  C41   -62.57  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
 QG8  chir_01  C3   C4   C1   C21  negativ
 QG8  chir_02  C4   O17  C5   C3   positiv
 QG8  chir_03  C7   N6   C8   C11  negativ
 QG8  chir_04  C11  O12  C7   C10  negativ
 QG8  chir_05  C39  C38  N40  C45  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
 QG8  plan-1  N40   0.020
 QG8  plan-1  C41   0.020
 QG8  plan-1  O42   0.020
 QG8  plan-1  O44   0.020
 QG8  plan-2  C21   0.020
 QG8  plan-2  C22   0.020
 QG8  plan-2  C23   0.020
 QG8  plan-2  C24   0.020
 QG8  plan-2  C25   0.020
 QG8  plan-2  C26   0.020
 QG8  plan-2  C27   0.020
 QG8  plan-2  H23   0.020
 QG8  plan-2  H24   0.020
 QG8  plan-2  H25   0.020
 QG8  plan-2  H26   0.020
 QG8  plan-2  H27   0.020
 QG8  plan-3  C7    0.020
 QG8  plan-3  C8    0.020
 QG8  plan-3  C9    0.020
 QG8  plan-3  C10   0.020
 QG8  plan-3  C13   0.020
 QG8  plan-3  C14   0.020
 QG8  plan-3  C15   0.020
 QG8  plan-3  C16   0.020
 QG8  plan-3  H13   0.020
 QG8  plan-3  H14   0.020
 QG8  plan-3  H15   0.020
 QG8  plan-3  H16   0.020
 QG8  plan-4  C28   0.020
 QG8  plan-4  C29   0.020
 QG8  plan-4  C50   0.020
 QG8  plan-4  C51   0.020
 QG8  plan-4  C52   0.020
 QG8  plan-4  C53   0.020
 QG8  plan-4  C54   0.020
 QG8  plan-4  H50   0.020
 QG8  plan-4  H51   0.020
 QG8  plan-4  H52   0.020
 QG8  plan-4  H53   0.020
 QG8  plan-4  H54   0.020
 QG8  plan-5  C28   0.020
 QG8  plan-5  C29   0.020
 QG8  plan-5  C30   0.020
 QG8  plan-5  C31   0.020
 QG8  plan-5  C32   0.020
 QG8  plan-5  C33   0.020
 QG8  plan-5  C34   0.020
 QG8  plan-5  C35   0.020
 QG8  plan-5  H30   0.020
 QG8  plan-5  H31   0.020
 QG8  plan-5  H33   0.020
 QG8  plan-5  H34   0.020
 QG8  plan-6  N36   0.020
 QG8  plan-6  N37   0.020
 QG8  plan-6  C38   0.020
 QG8  plan-6  C39   0.020
 QG8  plan-6  O49   0.020
 QG8  plan-6  HN37  0.020
 QG8  plan-7  C1    0.020
 QG8  plan-7  O2    0.020
 QG8  plan-7  C3    0.020
 QG8  plan-7  C5    0.020
 QG8  plan-7  N6    0.020
 QG8  plan-7  C7    0.020

