# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 07:16:27 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl-5-methyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4CN(CCN4)[S](=O)(=O)c5cccc(C)c5
#
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
 Z76  Z76  N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl-5-methyl-benzamide  ligand  90  48  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z76
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
 Z76  C1    C  CR16  0  -0.331   4.5265   2.9182   1.4151
 Z76  F1    F  F     0  -0.309   2.8754  -2.3810   2.0751
 Z76  N1    N  NR5   0  -0.471   6.5386   0.5463  -0.3225
 Z76  O1    O  O     0  -0.496   6.5800   0.8773   1.9098
 Z76  C2    C  CR6   0  -0.017   4.7055   1.7115   0.7456
 Z76  N2    N  NH1   0  -0.647   0.0435   1.1524   0.0520
 Z76  O2    O  O     0  -0.472   1.4339   0.3503  -1.5483
 Z76  C3    C  CR16  0  -0.306   3.6326   1.1111   0.1033
 Z76  N3    N  NH1   0  -0.578  -3.3571   0.2290  -2.2359
 Z76  O3    O  OH1   0  -0.654  -2.5325   2.0371   0.8787
 Z76  C4    C  CR6   0  -0.003   2.3771   1.7064   0.1476
 Z76  N4    N  N     0  -0.566  -5.9496   1.2873  -1.5701
 Z76  C5    C  CR16  0  -0.345   2.2172   2.9253   0.7972
 Z76  C6    C  CR6   0   0.128   3.2904   3.5535   1.4253
 Z76  O6    O  OS    0  -0.653  -7.4361   1.9836   0.3065
 Z76  C7    C  C     0   0.523   6.0280   1.0177   0.8234
 Z76  O7    O  OS    0  -0.652  -8.1996   0.2325  -1.3254
 Z76  C8    C  CR15  0  -0.084   7.7392  -0.2937  -0.3309
 Z76  C9    C  CH2   0  -0.278   6.1456   0.9395  -1.6710
 Z76  C10   C  CH2   0  -0.458   7.4659   0.8909  -2.4249
 Z76  C11   C  CH2   0  -0.486   8.1622  -0.3167  -1.8071
 Z76  C12   C  CH2   0  -0.150   7.4605  -1.6727   0.2415
 Z76  C14   C  CH3   0  -0.722   3.1132   4.8910   2.0815
 Z76  C15   C  C     0   0.537   1.2465   1.0060  -0.5355
 Z76  C16   C  CH1   0  -0.063  -1.1511   0.4719  -0.3898
 Z76  C17   C  CH1   0   0.016  -2.3216   1.4638  -0.3938
 Z76  C18   C  CH2   0  -0.561  -1.4155  -0.7770   0.4700
 Z76  C19   C  CR6   0   0.183  -0.2565  -1.7269   0.4083
 Z76  C20   C  CR16  0  -0.481   0.7811  -1.6388   1.3313
 Z76  C21   C  CR6   0   0.565   1.8729  -2.4732   1.1909
 Z76  C22   C  CR16  0  -0.577   1.9780  -3.4051   0.1774
 Z76  C23   C  CR6   0   0.562   0.9253  -3.4705  -0.7154
 Z76  C24   C  CR16  0  -0.467  -0.1837  -2.6558  -0.6254
 Z76  C25   C  CH2   0  -0.308  -4.7362   1.8814  -1.0098
 Z76  C27   C  CH2   0  -0.326  -5.7397   0.5960  -2.8433
 Z76  C28   C  CH2   0  -0.319  -4.5634  -0.3710  -2.7791
 Z76  C29   C  CH1   0  -0.145  -3.6056   0.8496  -0.9476
 Z76  C34   C  CH3   0  -0.390   6.0098  -3.4951   0.0599
 Z76  C35   C  CR16  0  -0.260  -6.4332  -1.7355   0.0850
 Z76  C36   C  CR16  0  -0.229  -5.7587  -2.6776   0.8488
 Z76  C37   C  CR16  0  -0.270  -5.1134  -2.3026   2.0169
 Z76  C38   C  CR6   0   0.100  -5.1462  -0.9830   2.4686
 Z76  C39   C  CR16  0  -0.314  -5.8306  -0.0413   1.7078
 Z76  C40   C  CR6   0  -0.181  -6.4493  -0.4194   0.5214
 Z76  H1    H  HCR6  0   0.258   5.3651   3.3770   1.9253
 Z76  HN2   H  HNH1  0   0.400  -0.0017   1.6162   0.9466
 Z76  H3    H  HCR6  0   0.260   3.7585   0.1616  -0.4016
 Z76  HN3   H  HNH1  0   0.347  -3.0059   0.9262  -2.8855
 Z76  HO3   H  HOH1  0   0.439  -2.8607   1.3614   1.4818
 Z76  H5    H  HCR6  0   0.256   1.2513   3.4180   0.8080
 Z76  H8    H  HCR5  0   0.262   8.5169   0.1727   0.2805
 Z76  H9    H  HCH2  0   0.238   5.4304   0.2308  -2.0976
 Z76  H9A   H  HCH2  0   0.262   5.6884   1.9271  -1.6764
 Z76  H10   H  HCH2  0   0.250   7.3239   0.7976  -3.5011
 Z76  H10A  H  HCH2  0   0.238   8.0360   1.8033  -2.2375
 Z76  H11   H  HCH2  0   0.253   9.2462  -0.2820  -1.9089
 Z76  H11A  H  HCH2  0   0.242   7.8156  -1.2325  -2.2891
 Z76  H12   H  HCH2  0   0.216   7.2255  -1.5956   1.3103
 Z76  H12A  H  HCH2  0   0.211   8.3746  -2.2801   0.1587
 Z76  H14   H  HCH3  0   0.254   3.2061   5.6961   1.3501
 Z76  H14A  H  HCH3  0   0.248   2.1292   4.9826   2.5407
 Z76  H14B  H  HCH3  0   0.248   3.8651   5.0608   2.8508
 Z76  H16   H  HCH1  0   0.277  -0.9884   0.1500  -1.4170
 Z76  H17   H  HCH1  0   0.256  -2.0263   2.2986  -1.0401
 Z76  H18   H  HCH2  0   0.250  -1.5999  -0.4928   1.5100
 Z76  H18A  H  HCH2  0   0.269  -2.3156  -1.2752   0.1063
 Z76  H20   H  HCR6  0   0.277   0.7469  -0.9272   2.1463
 Z76  H22   H  HCR6  0   0.294   2.8356  -4.0584   0.0924
 Z76  H24   H  HCR6  0   0.271  -0.9777  -2.7357  -1.3575
 Z76  H25   H  HCH2  0   0.266  -4.4416   2.7111  -1.6617
 Z76  H25A  H  HCH2  0   0.275  -4.9484   2.3158  -0.0346
 Z76  H27   H  HCH2  0   0.276  -6.6522   0.0912  -3.1520
 Z76  H27A  H  HCH2  0   0.259  -5.5402   1.3713  -3.5893
 Z76  H28   H  HCH2  0   0.257  -4.3539  -0.7453  -3.7822
 Z76  H28A  H  HCH2  0   0.234  -4.8236  -1.2382  -2.1657
 Z76  H29   H  HCH1  0   0.236  -3.9243   0.0461  -0.2718
 Z76  H32   H  HCH3  0   0.252  -3.3969  -0.8489   3.7103
 Z76  H32A  H  HCH3  0   0.252  -4.5382   0.4773   3.9299
 Z76  H32B  H  HCH3  0   0.262  -4.8858  -1.1152   4.5973
 Z76  H34   H  HCH3  0   0.228   5.2058  -3.8870  -0.5627
 Z76  H34A  H  HCH3  0   0.203   6.8308  -4.2220   0.0535
 Z76  H34B  H  HCH3  0   0.202   5.6415  -3.4128   1.0895
 Z76  H36   H  HCR6  0   0.274  -5.7340  -3.7094   0.5253
 Z76  H37   H  HCR6  0   0.267  -4.5769  -3.0481   2.5914
 Z76  H39   H  HCR6  0   0.287  -5.8778   0.9854   2.0484
 Z76  S1    S  S     0   1.380  -7.1397   0.8321  -0.5310
 Z76  F2    F  F     0  -0.311   0.9913  -4.3684  -1.7085
 Z76  O5    O  O2    0  -0.476   6.3953  -2.2527  -0.4629
 Z76  H35   H  HCR6  0   0.288  -6.9273  -2.0319  -0.8304
 Z76  C32   C  CH3   0  -0.729  -4.4567  -0.5921   3.7419

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
 Z76  C2   C1    aromatic  1.392  0.020  1.392
 Z76  C1   C6    aromatic  1.390  0.020  1.390
 Z76  C1   H1    single    0.930  0.020  1.080
 Z76  F1   C21   single    1.340  0.020  1.340
 Z76  C9   N1    single    1.459  0.020  1.459
 Z76  C8   N1    single    1.465  0.020  1.465
 Z76  N1   C7    single    1.340  0.020  1.340
 Z76  C7   O1    double    1.227  0.020  1.227
 Z76  O7   S1    double    1.454  0.020  1.454
 Z76  C40  S1    single    1.775  0.020  1.775
 Z76  S1   N4    single    1.644  0.020  1.644
 Z76  S1   O6    double    1.454  0.020  1.454
 Z76  C7   C2    single    1.495  0.020  1.495
 Z76  C3   C2    aromatic  1.387  0.020  1.387
 Z76  F2   C23   single    1.340  0.020  1.340
 Z76  C16  N2    single    1.444  0.020  1.444
 Z76  N2   C15   single    1.347  0.020  1.347
 Z76  N2   HN2   single    0.860  0.020  1.020
 Z76  O2   C15   double    1.221  0.020  1.221
 Z76  C3   C4    aromatic  1.390  0.020  1.390
 Z76  C3   H3    single    0.930  0.020  1.080
 Z76  C29  N3    single    1.451  0.020  1.451
 Z76  N3   C28   single    1.453  0.020  1.453
 Z76  N3   HN3   single    0.890  0.020  1.040
 Z76  O3   C17   single    1.412  0.020  1.412
 Z76  O3   HO3   single    0.850  0.020  0.980
 Z76  C15  C4    single    1.495  0.020  1.495
 Z76  C4   C5    aromatic  1.390  0.020  1.390
 Z76  C25  N4    single    1.463  0.020  1.463
 Z76  N4   C27   single    1.464  0.020  1.464
 Z76  C5   C6    aromatic  1.393  0.020  1.393
 Z76  C5   H5    single    0.930  0.020  1.080
 Z76  C12  O5    single    1.403  0.020  1.403
 Z76  O5   C34   single    1.402  0.020  1.402
 Z76  C6   C14   single    1.500  0.020  1.500
 Z76  C11  C8    single    1.536  0.020  1.536
 Z76  C12  C8    single    1.519  0.020  1.519
 Z76  C8   H8    single    0.970  0.020  1.090
 Z76  C10  C9    single    1.521  0.020  1.521
 Z76  C9   H9    single    0.970  0.020  1.090
 Z76  C9   H9A   single    0.970  0.020  1.090
 Z76  C10  C11   single    1.525  0.020  1.525
 Z76  C10  H10   single    0.970  0.020  1.090
 Z76  C10  H10A  single    0.970  0.020  1.090
 Z76  C11  H11   single    0.970  0.020  1.090
 Z76  C11  H11A  single    0.970  0.020  1.090
 Z76  C12  H12   single    0.970  0.020  1.090
 Z76  C12  H12A  single    0.970  0.020  1.090
 Z76  C14  H14   single    0.970  0.020  1.090
 Z76  C14  H14A  single    0.970  0.020  1.090
 Z76  C14  H14B  single    0.970  0.020  1.090
 Z76  C18  C16   single    1.539  0.020  1.539
 Z76  C16  C17   single    1.534  0.020  1.534
 Z76  C16  H16   single    0.970  0.020  1.090
 Z76  C17  C29   single    1.527  0.020  1.527
 Z76  C17  H17   single    0.970  0.020  1.090
 Z76  C19  C18   single    1.500  0.020  1.500
 Z76  C18  H18   single    0.970  0.020  1.090
 Z76  C18  H18A  single    0.970  0.020  1.090
 Z76  C24  C19   aromatic  1.392  0.020  1.392
 Z76  C20  C19   aromatic  1.392  0.020  1.392
 Z76  C21  C20   aromatic  1.381  0.020  1.381
 Z76  C20  H20   single    0.930  0.020  1.080
 Z76  C22  C21   aromatic  1.381  0.020  1.381
 Z76  C22  C23   aromatic  1.382  0.020  1.382
 Z76  C22  H22   single    0.930  0.020  1.080
 Z76  C23  C24   aromatic  1.379  0.020  1.379
 Z76  C24  H24   single    0.930  0.020  1.080
 Z76  C25  C29   single    1.532  0.020  1.532
 Z76  C25  H25   single    0.970  0.020  1.090
 Z76  C25  H25A  single    0.970  0.020  1.090
 Z76  C27  C28   single    1.524  0.020  1.524
 Z76  C27  H27   single    0.970  0.020  1.090
 Z76  C27  H27A  single    0.970  0.020  1.090
 Z76  C28  H28   single    0.970  0.020  1.090
 Z76  C28  H28A  single    0.970  0.020  1.090
 Z76  C29  H29   single    0.970  0.020  1.090
 Z76  C32  C38   single    1.500  0.020  1.500
 Z76  C32  H32   single    0.970  0.020  1.090
 Z76  C32  H32A  single    0.970  0.020  1.090
 Z76  C32  H32B  single    0.970  0.020  1.090
 Z76  C34  H34   single    0.970  0.020  1.090
 Z76  C34  H34A  single    0.970  0.020  1.090
 Z76  C34  H34B  single    0.970  0.020  1.090
 Z76  C40  C35   aromatic  1.387  0.020  1.387
 Z76  C36  C35   aromatic  1.388  0.020  1.388
 Z76  C35  H35   single    0.930  0.020  1.080
 Z76  C37  C36   aromatic  1.386  0.020  1.386
 Z76  C36  H36   single    0.930  0.020  1.080
 Z76  C38  C37   aromatic  1.395  0.020  1.395
 Z76  C37  H37   single    0.930  0.020  1.080
 Z76  C38  C39   aromatic  1.391  0.020  1.391
 Z76  C39  C40   aromatic  1.390  0.020  1.390
 Z76  C39  H39   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
 Z76  H1    C1   C6    119.42  3.000
 Z76  H1    C1   C2    119.62  3.000
 Z76  C6    C1   C2    120.95  3.000
 Z76  C9    N1   C8    111.72  3.000
 Z76  C8    N1   C7    121.25  3.000
 Z76  C9    N1   C7    126.37  3.000
 Z76  C7    C2   C3    120.48  3.000
 Z76  C3    C2   C1    119.91  3.000
 Z76  C7    C2   C1    119.41  3.000
 Z76  HN2   N2   C16   116.81  3.000
 Z76  HN2   N2   C15   118.48  3.000
 Z76  C16   N2   C15   123.66  3.000
 Z76  H3    C3   C4    119.70  3.000
 Z76  H3    C3   C2    120.37  3.000
 Z76  C4    C3   C2    119.89  3.000
 Z76  HN3   N3   C29   109.48  3.000
 Z76  HN3   N3   C28   109.36  3.000
 Z76  C29   N3   C28   111.49  3.000
 Z76  HO3   O3   C17   109.29  3.000
 Z76  C15   C4   C5    122.49  3.000
 Z76  C5    C4   C3    119.61  3.000
 Z76  C15   C4   C3    117.89  3.000
 Z76  C27   N4   C25   113.96  3.000
 Z76  C27   N4   S1    121.51  3.000
 Z76  C25   N4   S1    118.09  3.000
 Z76  H5    C5   C6    118.48  3.000
 Z76  H5    C5   C4    120.36  3.000
 Z76  C6    C5   C4    121.15  3.000
 Z76  C14   C6   C5    120.54  3.000
 Z76  C14   C6   C1    121.05  3.000
 Z76  C5    C6   C1    118.40  3.000
 Z76  C2    C7   O1    119.81  3.000
 Z76  C2    C7   N1    117.11  3.000
 Z76  O1    C7   N1    123.06  3.000
 Z76  H8    C8   C12   107.88  3.000
 Z76  H8    C8   C11   110.36  3.000
 Z76  C12   C8   C11   113.53  3.000
 Z76  H8    C8   N1    109.57  3.000
 Z76  C12   C8   N1    111.59  3.000
 Z76  C11   C8   N1    103.87  3.000
 Z76  H9A   C9   H9    108.14  3.000
 Z76  H9A   C9   C10   113.03  3.000
 Z76  H9    C9   C10   110.71  3.000
 Z76  H9A   C9   N1    111.25  3.000
 Z76  H9    C9   N1    111.23  3.000
 Z76  C10   C9   N1    102.46  3.000
 Z76  H10A  C10  H10   108.01  3.000
 Z76  H10A  C10  C11   110.72  3.000
 Z76  H10   C10  C11   113.07  3.000
 Z76  H10A  C10  C9    109.95  3.000
 Z76  H10   C10  C9    112.28  3.000
 Z76  C11   C10  C9    102.76  3.000
 Z76  H11A  C11  H11   107.54  3.000
 Z76  H11A  C11  C10   109.91  3.000
 Z76  H11   C11  C10   113.04  3.000
 Z76  H11A  C11  C8    110.46  3.000
 Z76  H11   C11  C8    111.31  3.000
 Z76  C10   C11  C8    104.59  3.000
 Z76  H12A  C12  H12   106.86  3.000
 Z76  H12A  C12  C8    108.68  3.000
 Z76  H12   C12  C8    110.04  3.000
 Z76  H12A  C12  O5    111.39  3.000
 Z76  H12   C12  O5    110.83  3.000
 Z76  C8    C12  O5    109.00  3.000
 Z76  H14B  C14  H14A  108.23  3.000
 Z76  H14B  C14  H14   107.43  3.000
 Z76  H14A  C14  H14   107.29  3.000
 Z76  H14B  C14  C6    111.49  3.000
 Z76  H14A  C14  C6    111.46  3.000
 Z76  H14   C14  C6    110.75  3.000
 Z76  C4    C15  O2    120.97  3.000
 Z76  C4    C15  N2    115.17  3.000
 Z76  O2    C15  N2    123.86  3.000
 Z76  H16   C16  C18   108.23  3.000
 Z76  H16   C16  C17   107.62  3.000
 Z76  C18   C16  C17   113.26  3.000
 Z76  H16   C16  N2    107.72  3.000
 Z76  C17   C16  N2    109.10  3.000
 Z76  C18   C16  N2    110.71  3.000
 Z76  H17   C17  C29   108.60  3.000
 Z76  H17   C17  C16   106.76  3.000
 Z76  C29   C17  C16   112.48  3.000
 Z76  H17   C17  O3    105.21  3.000
 Z76  C29   C17  O3    111.38  3.000
 Z76  C16   C17  O3    111.97  3.000
 Z76  H18A  C18  H18   107.25  3.000
 Z76  H18A  C18  C19   109.55  3.000
 Z76  H18   C18  C19   109.51  3.000
 Z76  H18A  C18  C16   109.02  3.000
 Z76  H18   C18  C16   110.44  3.000
 Z76  C19   C18  C16   110.99  3.000
 Z76  C24   C19  C20   119.74  3.000
 Z76  C20   C19  C18   120.59  3.000
 Z76  C24   C19  C18   119.58  3.000
 Z76  H20   C20  C21   119.91  3.000
 Z76  H20   C20  C19   121.17  3.000
 Z76  C21   C20  C19   118.93  3.000
 Z76  C22   C21  C20   122.85  3.000
 Z76  C22   C21  F1    118.28  3.000
 Z76  C20   C21  F1    118.87  3.000
 Z76  H22   C22  C23   121.65  3.000
 Z76  H22   C22  C21   121.72  3.000
 Z76  C23   C22  C21   116.62  3.000
 Z76  C24   C23  C22   122.85  3.000
 Z76  C24   C23  F2    118.93  3.000
 Z76  C22   C23  F2    118.22  3.000
 Z76  H24   C24  C23   120.12  3.000
 Z76  H24   C24  C19   120.87  3.000
 Z76  C23   C24  C19   119.01  3.000
 Z76  H25A  C25  H25   106.45  3.000
 Z76  H25A  C25  C29   112.11  3.000
 Z76  H25   C25  C29   109.62  3.000
 Z76  H25A  C25  N4    110.09  3.000
 Z76  H25   C25  N4    107.62  3.000
 Z76  C29   C25  N4    110.75  3.000
 Z76  H27A  C27  H27   106.75  3.000
 Z76  H27A  C27  C28   109.73  3.000
 Z76  H27   C27  C28   111.41  3.000
 Z76  H27A  C27  N4    106.53  3.000
 Z76  H27   C27  N4    110.23  3.000
 Z76  C28   C27  N4    111.94  3.000
 Z76  H28A  C28  H28   106.82  3.000
 Z76  H28A  C28  C27   110.06  3.000
 Z76  H28   C28  C27   109.10  3.000
 Z76  H28A  C28  N3    108.38  3.000
 Z76  H28   C28  N3    109.03  3.000
 Z76  C27   C28  N3    113.24  3.000
 Z76  H29   C29  C25   107.69  3.000
 Z76  H29   C29  C17   108.39  3.000
 Z76  C25   C29  C17   111.37  3.000
 Z76  H29   C29  N3    106.46  3.000
 Z76  C25   C29  N3    112.23  3.000
 Z76  C17   C29  N3    110.48  3.000
 Z76  H34B  C34  H34A  107.86  3.000
 Z76  H34B  C34  H34   108.40  3.000
 Z76  H34A  C34  H34   108.10  3.000
 Z76  H34B  C34  O5    112.09  3.000
 Z76  H34A  C34  O5    112.30  3.000
 Z76  H34   C34  O5    107.97  3.000
 Z76  H35   C35  C40   121.40  3.000
 Z76  H35   C35  C36   120.12  3.000
 Z76  C40   C35  C36   118.47  3.000
 Z76  H36   C36  C37   119.96  3.000
 Z76  H36   C36  C35   119.61  3.000
 Z76  C37   C36  C35   120.43  3.000
 Z76  H37   C37  C38   119.40  3.000
 Z76  H37   C37  C36   119.42  3.000
 Z76  C38   C37  C36   121.18  3.000
 Z76  C39   C38  C37   118.35  3.000
 Z76  C39   C38  C32   120.95  3.000
 Z76  C37   C38  C32   120.70  3.000
 Z76  H39   C39  C40   120.46  3.000
 Z76  H39   C39  C38   119.43  3.000
 Z76  C40   C39  C38   120.11  3.000
 Z76  C39   C40  C35   121.43  3.000
 Z76  C39   C40  S1    119.16  3.000
 Z76  C35   C40  S1    119.16  3.000
 Z76  C40   S1   O7    108.46  3.000
 Z76  C40   S1   O6    107.22  3.000
 Z76  O7    S1   O6    119.51  3.000
 Z76  O6    S1   N4    107.00  3.000
 Z76  C40   S1   N4    106.76  3.000
 Z76  O7    S1   N4    107.25  3.000
 Z76  C34   O5   C12   112.83  3.000
 Z76  H32B  C32  H32A  107.83  3.000
 Z76  H32B  C32  H32   106.98  3.000
 Z76  H32A  C32  H32   107.99  3.000
 Z76  H32B  C32  C38   111.10  3.000
 Z76  H32A  C32  C38   111.60  3.000
 Z76  H32   C32  C38   111.14  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
 Z76  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 Z76  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 Z76  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 Z76  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 Z76  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 Z76  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 Z76  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 Z76  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 Z76  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 Z76  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 Z76  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 Z76  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 Z76  CONST_13  C38  C39  C40  C35     0.00   0.0  0
 Z76  CONST_14  C38  C37  C36  C35     0.00   0.0  0
 Z76  CONST_15  C39  C40  C35  C36     0.00   0.0  0
 Z76  CONST_16  C39  C38  C37  C36     0.00   0.0  0
 Z76  CONST_17  C40  C35  C36  C37     0.00   0.0  0
 Z76  CONST_18  C40  C39  C38  C37     0.00   0.0  0
 Z76  CONST_19  C19  C20  C21  F1    180.00   0.0  0
 Z76  CONST_20  C23  C22  C21  F1    180.00   0.0  0
 Z76  CONST_21  C36  C35  C40  S1    180.00   0.0  0
 Z76  CONST_22  C38  C39  C40  S1    180.00   0.0  0
 Z76  CONST_23  C14  C6   C1   C2    180.00   0.0  0
 Z76  CONST_24  C15  C4   C3   C2    180.00   0.0  0
 Z76  CONST_25  C21  C22  C23  F2    180.00   0.0  0
 Z76  CONST_26  C19  C24  C23  F2    180.00   0.0  0
 Z76  CONST_27  C7   C2   C3   C4    180.00   0.0  0
 Z76  CONST_28  C14  C6   C5   C4    180.00   0.0  0
 Z76  CONST_29  C7   C2   C1   C6    180.00   0.0  0
 Z76  CONST_30  C15  C4   C5   C6    180.00   0.0  0
 Z76  CONST_31  C23  C24  C19  C18   180.00   0.0  0
 Z76  CONST_32  C21  C20  C19  C18   180.00   0.0  0
 Z76  CONST_33  C36  C37  C38  C32   180.00   0.0  0
 Z76  CONST_34  C40  C39  C38  C32   180.00   0.0  0
 Z76  CONST_36  C8   N1   C7   C2    180.00   0.0  0
 Z76  CONST_37  H3   C3   C2   C1    180.00   0.0  0
 Z76  CONST_38  H5   C5   C6   C1    180.00   0.0  0
 Z76  CONST_39  H1   C1   C2   C3    180.00   0.0  0
 Z76  CONST_40  H24  C24  C19  C20   180.00   0.0  0
 Z76  CONST_41  H22  C22  C21  C20   180.00   0.0  0
 Z76  CONST_42  H20  C20  C21  C22   180.00   0.0  0
 Z76  CONST_43  H39  C39  C40  C35   180.00   0.0  0
 Z76  CONST_44  H37  C37  C36  C35   180.00   0.0  0
 Z76  CONST_45  H35  C35  C36  C37   180.00   0.0  0
 Z76  CONST_46  H36  C36  C37  C38   180.00   0.0  0
 Z76  CONST_48  C8   N1   C7   O1      0.00   0.0  0
 Z76  CONST_49  C16  N2   C15  C4    180.00   0.0  0
 Z76  CONST_50  HN2  N2   C15  C4      0.00   0.0  0
 Z76  CONST_51  C16  N2   C15  O2      0.00   0.0  0
 Z76  Var_01    C11  C10  C9   N1     37.17  30.0  1
 Z76  Var_02    N4   C27  C28  N3    -49.92  30.0  1
 Z76  Var_03    C10  C9   N1   C8    -26.46  30.0  1
 Z76  Var_04    C9   C10  C11  C8    -35.17  30.0  1
 Z76  Var_05    C28  C27  N4   C25    49.50  30.0  1
 Z76  Var_06    C29  C25  N4   C27   -51.46  30.0  1
 Z76  Var_07    C29  N3   C28  C27    53.33  30.0  1
 Z76  Var_08    N1   C7   C2   C1   -134.31  30.0  2
 Z76  Var_09    C35  C40  S1   N4    -84.16  30.0  2
 Z76  Var_10    C40  S1   N4   C25   -61.80  30.0  1
 Z76  Var_11    C3   C4   C15  N2    146.65  30.0  2
 Z76  Var_12    C24  C19  C18  C16   -85.83  30.0  2
 Z76  Var_13    H14  C14  C6   C1     95.28  30.0  2
 Z76  Var_14    H32  C32  C38  C37    56.81  30.0  2
 Z76  Var_15    H34  C34  O5   C12  -178.11  30.0  3
 Z76  Var_16    H12  C12  O5   C34   -54.68  30.0  2

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
 Z76  chir_01  C8   N1  C11  C12  positiv
 Z76  chir_02  C16  N2  C18  C17  negativ
 Z76  chir_03  C17  O3  C16  C29  negativ
 Z76  chir_04  C29  N3  C17  C25  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
 Z76  plan-1  C1   0.020
 Z76  plan-1  C2   0.020
 Z76  plan-1  C3   0.020
 Z76  plan-1  C4   0.020
 Z76  plan-1  C5   0.020
 Z76  plan-1  C6   0.020
 Z76  plan-1  C7   0.020
 Z76  plan-1  C14  0.020
 Z76  plan-1  C15  0.020
 Z76  plan-1  H1   0.020
 Z76  plan-1  H3   0.020
 Z76  plan-1  H5   0.020
 Z76  plan-2  F1   0.020
 Z76  plan-2  C18  0.020
 Z76  plan-2  C19  0.020
 Z76  plan-2  C20  0.020
 Z76  plan-2  C21  0.020
 Z76  plan-2  C22  0.020
 Z76  plan-2  C23  0.020
 Z76  plan-2  C24  0.020
 Z76  plan-2  H20  0.020
 Z76  plan-2  H22  0.020
 Z76  plan-2  H24  0.020
 Z76  plan-2  F2   0.020
 Z76  plan-3  N1   0.020
 Z76  plan-3  O1   0.020
 Z76  plan-3  C2   0.020
 Z76  plan-3  C7   0.020
 Z76  plan-3  C8   0.020
 Z76  plan-3  C9   0.020
 Z76  plan-4  C35  0.020
 Z76  plan-4  C36  0.020
 Z76  plan-4  C37  0.020
 Z76  plan-4  C38  0.020
 Z76  plan-4  C39  0.020
 Z76  plan-4  C40  0.020
 Z76  plan-4  H36  0.020
 Z76  plan-4  H37  0.020
 Z76  plan-4  H39  0.020
 Z76  plan-4  S1   0.020
 Z76  plan-4  H35  0.020
 Z76  plan-4  C32  0.020
 Z76  plan-5  N2   0.020
 Z76  plan-5  O2   0.020
 Z76  plan-5  C4   0.020
 Z76  plan-5  C15  0.020
 Z76  plan-5  C16  0.020
 Z76  plan-5  HN2  0.020

