# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 21:49:35 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(O)CNC5CCOCC5
#
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
 ZY4  ZY4  'N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide'  ligand  78  40  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZY4
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
 ZY4  C1    C  C     0   0.532   0.0182   0.3751   0.7247
 ZY4  N2    N  NH1   0  -0.633  -0.9790  -0.0797  -0.0584
 ZY4  C3    C  CH1   0  -0.107  -2.2979   0.5052  -0.0891
 ZY4  C4    C  CT    0   0.478  -3.3539  -0.6110  -0.1116
 ZY4  C5    C  CH2   0  -0.562  -2.4141   1.4806  -1.2759
 ZY4  C6    C  CH2   0  -0.331  -4.7859  -0.0508  -0.1750
 ZY4  O7    O  O     0  -0.481  -0.1387   1.1972   1.6147
 ZY4  C8    C  C     0  -0.056   1.3673  -0.1832   0.4114
 ZY4  C9    C  C1    0  -0.360   2.4580   0.7027   0.5085
 ZY4  C10   C  C     0   0.296   3.7305   0.2873   0.1806
 ZY4  C11   C  CR5   0   0.010   3.9186  -1.0320  -0.2422
 ZY4  C12   C  CR5   0   0.404   2.8340  -1.9256  -0.2534
 ZY4  C13   C  C1    0  -0.370   1.5391  -1.5104   0.0544
 ZY4  C14   C  CR6   0   0.151  -1.3190   2.5085  -1.2416
 ZY4  C15   C  CR16  0  -0.308  -0.1416   2.3202  -1.9597
 ZY4  C16   C  CR16  0  -0.235   0.9069   3.2256  -1.8598
 ZY4  C17   C  CR16  0  -0.270   0.7885   4.3386  -1.0394
 ZY4  C18   C  CR16  0  -0.243  -0.3881   4.5443  -0.3291
 ZY4  C19   C  CR16  0  -0.288  -1.4301   3.6345  -0.4297
 ZY4  N20   N  NH1   0  -0.635  -5.7008  -1.1018   0.2259
 ZY4  O21   O  OH1   0  -0.676  -3.1180  -1.4917  -1.1969
 ZY4  C39   C  CH1   0  -0.069  -7.0164  -0.6561   0.6556
 ZY4  C42   C  CH2   0  -0.460  -7.8032  -1.8296   1.2260
 ZY4  C43   C  CH2   0  -0.186  -9.1994  -1.3851   1.6357
 ZY4  O1    O  O2    0  -0.483  -9.9032  -0.7928   0.5656
 ZY4  C45   C  CH2   0  -0.180  -9.2385   0.3474   0.0670
 ZY4  C46   C  CH2   0  -0.470  -7.8436   0.0166  -0.4425
 ZY4  C7    C  CR5   0   0.016   5.0718  -1.7413  -0.6837
 ZY4  C57   C  CR15  0  -0.089   4.6487  -3.0199  -0.9183
 ZY4  N1    N  NR5   0  -0.534   3.3118  -3.1432  -0.6473
 ZY4  N59   N  N     0  -0.713   4.8614   1.1316   0.2449
 ZY4  S60   S  S     0   1.339   6.1039   0.5898   1.2356
 ZY4  C61   C  CH2   0  -0.591   7.1227  -0.4740   0.1947
 ZY4  C68   C  CH2   0  -0.325   2.5114  -4.3296  -0.8769
 ZY4  C69   C  CH3   0  -0.663   1.7574  -4.2896  -2.1967
 ZY4  O79   O  OS    0  -0.652   5.5333  -0.2359   2.2896
 ZY4  O80   O  OS    0  -0.658   6.8888   1.7587   1.6060
 ZY4  C20   C  CH2   0  -0.546   6.3994  -1.1265  -0.9790
 ZY4  O2    O  OH1   0  -0.675  -3.2119  -1.3508   1.0448
 ZY4  C2    C  CH3   0  -0.536   4.6977   2.5695   0.0653
 ZY4  H2    H  HNH1  0   0.391  -0.7360  -0.6645  -0.8427
 ZY4  H3    H  HCH1  0   0.268  -2.4300   1.0718   0.8336
 ZY4  H51C  H  HCH2  0   0.247  -2.3681   0.9256  -2.2178
 ZY4  H52C  H  HCH2  0   0.268  -3.3883   1.9737  -1.2442
 ZY4  H61C  H  HCH2  0   0.249  -4.8731   0.7711   0.5418
 ZY4  H62C  H  HCH2  0   0.231  -4.9982   0.3699  -1.1654
 ZY4  HA    H  HOH1  0   0.440  -4.1097  -1.6922   1.2270
 ZY4  HB    H  HOH1  0   0.451  -3.4298  -1.0942  -2.0172
 ZY4  H20   H  HNH1  0   0.353  -5.8055  -1.7755  -0.5254
 ZY4  H9    H  H     0   0.266   2.2727   1.7204   0.8247
 ZY4  H13   H  H     0   0.270   0.7044  -2.2006   0.0317
 ZY4  H15   H  HCR6  0   0.244  -0.0409   1.4544  -2.6036
 ZY4  H19   H  HCR6  0   0.241  -2.3405   3.7968   0.1367
 ZY4  H16   H  HCR6  0   0.248   1.8172   3.0582  -2.4219
 ZY4  H17   H  HCR6  0   0.251   1.6048   5.0446  -0.9576
 ZY4  H18   H  HCR6  0   0.250  -0.4922   5.4140   0.3074
 ZY4  H39   H  HCH1  0   0.230  -6.8624   0.0736   1.4605
 ZY4  H421  H  HCH2  0   0.224  -7.8772  -2.6244   0.4757
 ZY4  H422  H  HCH2  0   0.240  -7.2847  -2.2470   2.0922
 ZY4  H461  H  HCH2  0   0.241  -7.3636   0.9375  -0.7837
 ZY4  H462  H  HCH2  0   0.223  -7.9105  -0.6533  -1.3072
 ZY4  H431  H  HCH2  0   0.237  -9.7910  -2.2367   1.9760
 ZY4  H432  H  HCH2  0   0.197  -9.1247  -0.6793   2.4767
 ZY4  H451  H  HCH2  0   0.236  -9.8574   0.7549  -0.7341
 ZY4  H452  H  HCH2  0   0.197  -9.1646   1.1166   0.8502
 ZY4  H57   H  HCR5  0   0.290   5.2087  -3.8695  -1.2796
 ZY4  H201  H  HCH2  0   0.282   7.0773  -1.8783  -1.3861
 ZY4  H202  H  HCH2  0   0.265   6.2752  -0.3742  -1.7608
 ZY4  H681  H  HCH2  0   0.268   3.1825  -5.1872  -0.8476
 ZY4  H682  H  HCH2  0   0.259   1.8187  -4.4449  -0.0416
 ZY4  H21C  H  HCH3  0   0.245   4.3216   3.0810   0.9525
 ZY4  H22C  H  HCH3  0   0.272   5.6406   3.0210  -0.2287
 ZY4  H23C  H  HCH3  0   0.259   3.9921   2.7180  -0.7491
 ZY4  H611  H  HCH2  0   0.309   7.9386   0.1484  -0.1720
 ZY4  H612  H  HCH2  0   0.306   7.5348  -1.2126   0.8837
 ZY4  H691  H  HCH3  0   0.232   1.0601  -3.4524  -2.2376
 ZY4  H692  H  HCH3  0   0.237   2.4441  -4.2039  -3.0386
 ZY4  H693  H  HCH3  0   0.242   1.1831  -5.2076  -2.3199

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
 ZY4  C1   N2    single    1.347  0.020  1.347
 ZY4  C1   O7    double    1.222  0.020  1.222
 ZY4  C1   C8    single    1.493  0.020  1.493
 ZY4  N2   C3    single    1.443  0.020  1.443
 ZY4  C3   C4    single    1.537  0.020  1.537
 ZY4  C3   C5    single    1.541  0.020  1.541
 ZY4  C4   C6    single    1.539  0.020  1.539
 ZY4  C4   O21   single    1.417  0.020  1.417
 ZY4  C4   O2    single    1.380  0.020  1.380
 ZY4  C5   C14   single    1.502  0.020  1.502
 ZY4  C6   N20   single    1.450  0.020  1.450
 ZY4  C8   C9    aromatic  1.409  0.020  1.409
 ZY4  C8   C13   aromatic  1.385  0.020  1.385
 ZY4  C9   C10   aromatic  1.378  0.020  1.378
 ZY4  C10  C11   aromatic  1.398  0.020  1.398
 ZY4  C10  N59   single    1.413  0.020  1.413
 ZY4  C11  C12   aromatic  1.405  0.020  1.405
 ZY4  C11  C7    aromatic  1.424  0.020  1.424
 ZY4  C12  C13   aromatic  1.394  0.020  1.394
 ZY4  C12  N1    aromatic  1.366  0.020  1.366
 ZY4  C14  C15   aromatic  1.392  0.020  1.392
 ZY4  C14  C19   aromatic  1.393  0.020  1.393
 ZY4  C15  C16   aromatic  1.389  0.020  1.389
 ZY4  C16  C17   aromatic  1.388  0.020  1.388
 ZY4  C17  C18   aromatic  1.390  0.020  1.390
 ZY4  C18  C19   aromatic  1.387  0.020  1.387
 ZY4  N20  C39   single    1.454  0.020  1.454
 ZY4  C39  C42   single    1.524  0.020  1.524
 ZY4  C39  C46   single    1.531  0.020  1.531
 ZY4  C42  C43   single    1.521  0.020  1.521
 ZY4  C43  O1    single    1.411  0.020  1.411
 ZY4  O1   C45   single    1.411  0.020  1.411
 ZY4  C45  C46   single    1.521  0.020  1.521
 ZY4  C7   C57   aromatic  1.367  0.020  1.367
 ZY4  C7   C20   single    1.493  0.020  1.493
 ZY4  C57  N1    aromatic  1.370  0.020  1.370
 ZY4  N1   C68   single    1.449  0.020  1.449
 ZY4  N59  S60   single    1.679  0.020  1.679
 ZY4  N59  C2    single    1.458  0.020  1.458
 ZY4  S60  C61   single    1.804  0.020  1.804
 ZY4  S60  O79   double    1.455  0.020  1.455
 ZY4  S60  O80   double    1.456  0.020  1.456
 ZY4  C61  C20   single    1.525  0.020  1.525
 ZY4  C68  C69   single    1.520  0.020  1.520
 ZY4  N2   H2    single    0.860  0.020  1.020
 ZY4  C3   H3    single    0.970  0.020  1.090
 ZY4  C5   H51C  single    0.970  0.020  1.090
 ZY4  C5   H52C  single    0.970  0.020  1.090
 ZY4  C6   H61C  single    0.970  0.020  1.090
 ZY4  C6   H62C  single    0.970  0.020  1.090
 ZY4  O2   HA    single    0.850  0.020  0.980
 ZY4  O21  HB    single    0.850  0.020  0.980
 ZY4  N20  H20   single    0.890  0.020  1.040
 ZY4  C9   H9    single    0.930  0.020  1.080
 ZY4  C13  H13   single    0.930  0.020  1.080
 ZY4  C15  H15   single    0.930  0.020  1.080
 ZY4  C19  H19   single    0.930  0.020  1.080
 ZY4  C16  H16   single    0.930  0.020  1.080
 ZY4  C17  H17   single    0.930  0.020  1.080
 ZY4  C18  H18   single    0.930  0.020  1.080
 ZY4  C39  H39   single    0.970  0.020  1.090
 ZY4  C42  H421  single    0.970  0.020  1.090
 ZY4  C42  H422  single    0.970  0.020  1.090
 ZY4  C46  H461  single    0.970  0.020  1.090
 ZY4  C46  H462  single    0.970  0.020  1.090
 ZY4  C43  H431  single    0.970  0.020  1.090
 ZY4  C43  H432  single    0.970  0.020  1.090
 ZY4  C45  H451  single    0.970  0.020  1.090
 ZY4  C45  H452  single    0.970  0.020  1.090
 ZY4  C57  H57   single    0.930  0.020  1.080
 ZY4  C20  H201  single    0.970  0.020  1.090
 ZY4  C20  H202  single    0.970  0.020  1.090
 ZY4  C68  H681  single    0.970  0.020  1.090
 ZY4  C68  H682  single    0.970  0.020  1.090
 ZY4  C2   H21C  single    0.970  0.020  1.090
 ZY4  C2   H22C  single    0.970  0.020  1.090
 ZY4  C2   H23C  single    0.970  0.020  1.090
 ZY4  C61  H611  single    0.970  0.020  1.090
 ZY4  C61  H612  single    0.970  0.020  1.090
 ZY4  C69  H691  single    0.970  0.020  1.090
 ZY4  C69  H692  single    0.970  0.020  1.090
 ZY4  C69  H693  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
 ZY4  C8    C1   O7    121.36  3.000
 ZY4  C8    C1   N2    114.87  3.000
 ZY4  O7    C1   N2    123.76  3.000
 ZY4  H2    N2   C3    116.04  3.000
 ZY4  H2    N2   C1    118.01  3.000
 ZY4  C3    N2   C1    123.51  3.000
 ZY4  H3    C3   C5    108.28  3.000
 ZY4  H3    C3   C4    107.84  3.000
 ZY4  C5    C3   C4    113.38  3.000
 ZY4  H3    C3   N2    107.65  3.000
 ZY4  C5    C3   N2    109.99  3.000
 ZY4  C4    C3   N2    109.50  3.000
 ZY4  O2    C4   O21   106.94  3.000
 ZY4  O2    C4   C6    108.99  3.000
 ZY4  O21   C4   C6    110.45  3.000
 ZY4  O2    C4   C3    107.84  3.000
 ZY4  O21   C4   C3    110.38  3.000
 ZY4  C6    C4   C3    112.06  3.000
 ZY4  H52C  C5   H51C  106.94  3.000
 ZY4  H52C  C5   C14   109.91  3.000
 ZY4  H51C  C5   C14   109.64  3.000
 ZY4  H52C  C5   C3    109.31  3.000
 ZY4  H51C  C5   C3    109.81  3.000
 ZY4  C14   C5   C3    111.14  3.000
 ZY4  H62C  C6   H61C  106.74  3.000
 ZY4  H62C  C6   N20   113.93  3.000
 ZY4  H61C  C6   N20   108.25  3.000
 ZY4  H62C  C6   C4    110.91  3.000
 ZY4  H61C  C6   C4    108.70  3.000
 ZY4  N20   C6   C4    108.17  3.000
 ZY4  C13   C8   C9    121.63  3.000
 ZY4  C13   C8   C1    121.63  3.000
 ZY4  C9    C8   C1    116.74  3.000
 ZY4  H9    C9   C10   120.76  3.000
 ZY4  H9    C9   C8    118.63  3.000
 ZY4  C10   C9   C8    120.60  3.000
 ZY4  N59   C10  C11   118.03  3.000
 ZY4  N59   C10  C9    123.24  3.000
 ZY4  C11   C10  C9    118.73  3.000
 ZY4  C7    C11  C12   107.81  3.000
 ZY4  C7    C11  C10   132.28  3.000
 ZY4  C12   C11  C10   119.91  3.000
 ZY4  N1    C12  C13   130.84  3.000
 ZY4  N1    C12  C11   107.40  3.000
 ZY4  C13   C12  C11   121.72  3.000
 ZY4  H13   C13  C12   121.42  3.000
 ZY4  H13   C13  C8    121.35  3.000
 ZY4  C12   C13  C8    117.22  3.000
 ZY4  C19   C14  C15   118.53  3.000
 ZY4  C19   C14  C5    120.55  3.000
 ZY4  C15   C14  C5    120.81  3.000
 ZY4  H15   C15  C16   119.57  3.000
 ZY4  H15   C15  C14   119.55  3.000
 ZY4  C16   C15  C14   120.88  3.000
 ZY4  H16   C16  C17   120.17  3.000
 ZY4  H16   C16  C15   119.77  3.000
 ZY4  C17   C16  C15   120.06  3.000
 ZY4  H17   C17  C18   120.22  3.000
 ZY4  H17   C17  C16   120.23  3.000
 ZY4  C18   C17  C16   119.55  3.000
 ZY4  H18   C18  C19   119.82  3.000
 ZY4  H18   C18  C17   120.05  3.000
 ZY4  C19   C18  C17   120.13  3.000
 ZY4  H19   C19  C18   119.65  3.000
 ZY4  H19   C19  C14   119.51  3.000
 ZY4  C18   C19  C14   120.84  3.000
 ZY4  H20   N20  C39   109.21  3.000
 ZY4  H20   N20  C6    109.98  3.000
 ZY4  C39   N20  C6    115.50  3.000
 ZY4  HB    O21  C4    109.98  3.000
 ZY4  H39   C39  C46   108.05  3.000
 ZY4  H39   C39  C42   108.06  3.000
 ZY4  C46   C39  C42   109.15  3.000
 ZY4  H39   C39  N20   107.07  3.000
 ZY4  C46   C39  N20   114.31  3.000
 ZY4  C42   C39  N20   109.99  3.000
 ZY4  H422  C42  H421  107.33  3.000
 ZY4  H422  C42  C43   109.50  3.000
 ZY4  H421  C42  C43   109.54  3.000
 ZY4  H422  C42  C39   110.24  3.000
 ZY4  H421  C42  C39   109.71  3.000
 ZY4  C43   C42  C39   110.47  3.000
 ZY4  H432  C43  H431  107.40  3.000
 ZY4  H432  C43  O1    110.14  3.000
 ZY4  H431  C43  O1    107.08  3.000
 ZY4  H432  C43  C42   109.32  3.000
 ZY4  H431  C43  C42   110.70  3.000
 ZY4  O1    C43  C42   112.09  3.000
 ZY4  C45   O1   C43   111.85  3.000
 ZY4  H452  C45  H451  107.43  3.000
 ZY4  H452  C45  C46   109.19  3.000
 ZY4  H451  C45  C46   110.82  3.000
 ZY4  H452  C45  O1    110.19  3.000
 ZY4  H451  C45  O1    107.10  3.000
 ZY4  C46   C45  O1    112.00  3.000
 ZY4  H462  C46  H461  107.18  3.000
 ZY4  H462  C46  C45   109.95  3.000
 ZY4  H461  C46  C45   108.90  3.000
 ZY4  H462  C46  C39   109.29  3.000
 ZY4  H461  C46  C39   110.91  3.000
 ZY4  C45   C46  C39   110.54  3.000
 ZY4  C20   C7   C57   128.80  3.000
 ZY4  C20   C7   C11   125.20  3.000
 ZY4  C57   C7   C11   105.57  3.000
 ZY4  H57   C57  N1    120.11  3.000
 ZY4  H57   C57  C7    129.26  3.000
 ZY4  N1    C57  C7    110.63  3.000
 ZY4  C68   N1   C57   125.54  3.000
 ZY4  C68   N1   C12   125.60  3.000
 ZY4  C57   N1   C12   108.56  3.000
 ZY4  C2    N59  S60   118.29  3.000
 ZY4  C2    N59  C10   119.59  3.000
 ZY4  S60   N59  C10   115.24  3.000
 ZY4  O80   S60  O79   118.86  3.000
 ZY4  O80   S60  C61   108.41  3.000
 ZY4  O79   S60  C61   107.74  3.000
 ZY4  O80   S60  N59   106.86  3.000
 ZY4  O79   S60  N59   108.68  3.000
 ZY4  C61   S60  N59   105.53  3.000
 ZY4  H612  C61  H611  108.45  3.000
 ZY4  H612  C61  C20   112.06  3.000
 ZY4  H611  C61  C20   109.90  3.000
 ZY4  H612  C61  S60   104.37  3.000
 ZY4  H611  C61  S60   106.27  3.000
 ZY4  C20   C61  S60   115.37  3.000
 ZY4  H682  C68  H681  106.69  3.000
 ZY4  H682  C68  C69   110.63  3.000
 ZY4  H681  C68  C69   110.46  3.000
 ZY4  H682  C68  N1    108.40  3.000
 ZY4  H681  C68  N1    107.46  3.000
 ZY4  C69   C68  N1    112.94  3.000
 ZY4  H693  C69  H692  108.11  3.000
 ZY4  H693  C69  H691  107.78  3.000
 ZY4  H692  C69  H691  108.28  3.000
 ZY4  H693  C69  C68   109.72  3.000
 ZY4  H692  C69  C68   111.11  3.000
 ZY4  H691  C69  C68   111.71  3.000
 ZY4  H202  C20  H201  106.15  3.000
 ZY4  H202  C20  C61   108.06  3.000
 ZY4  H201  C20  C61   106.69  3.000
 ZY4  H202  C20  C7    108.93  3.000
 ZY4  H201  C20  C7    110.04  3.000
 ZY4  C61   C20  C7    116.47  3.000
 ZY4  HA    O2   C4    104.41  3.000
 ZY4  H23C  C2   H22C  107.69  3.000
 ZY4  H23C  C2   H21C  108.74  3.000
 ZY4  H22C  C2   H21C  108.94  3.000
 ZY4  H23C  C2   N59   107.44  3.000
 ZY4  H22C  C2   N59   110.23  3.000
 ZY4  H21C  C2   N59   113.63  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
 ZY4  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 ZY4  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 ZY4  CONST_03  N1    C12  C13  C8    180.00   0.0  0
 ZY4  CONST_04  C12   C13  C8   C9      0.00   0.0  0
 ZY4  CONST_05  C12   C11  C10  C9      0.00   0.0  0
 ZY4  CONST_06  C7    C11  C10  C9    180.00   0.0  0
 ZY4  CONST_07  C13   C8   C9   C10     0.00   0.0  0
 ZY4  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 ZY4  CONST_09  N1    C12  C11  C10   180.00   0.0  0
 ZY4  CONST_10  C57   C7   C11  C10   180.00   0.0  0
 ZY4  CONST_11  C57   N1   C12  C11     0.00   0.0  0
 ZY4  CONST_12  N1    C57  C7   C11     0.00   0.0  0
 ZY4  CONST_13  C57   C7   C11  C12     0.00   0.0  0
 ZY4  CONST_14  C7    C57  N1   C12     0.00   0.0  0
 ZY4  CONST_15  C7    C11  C12  C13   180.00   0.0  0
 ZY4  CONST_16  C57   N1   C12  C13   180.00   0.0  0
 ZY4  CONST_17  C17   C16  C15  C14     0.00   0.0  0
 ZY4  CONST_18  C17   C18  C19  C14     0.00   0.0  0
 ZY4  CONST_19  C18   C19  C14  C15     0.00   0.0  0
 ZY4  CONST_20  C18   C17  C16  C15     0.00   0.0  0
 ZY4  CONST_21  C19   C14  C15  C16     0.00   0.0  0
 ZY4  CONST_22  C19   C18  C17  C16     0.00   0.0  0
 ZY4  CONST_23  N1    C12  C11  C7      0.00   0.0  0
 ZY4  CONST_24  C10   C9   C8   C1    180.00   0.0  0
 ZY4  CONST_25  C12   C13  C8   C1    180.00   0.0  0
 ZY4  CONST_26  C16   C15  C14  C5    180.00   0.0  0
 ZY4  CONST_27  C18   C19  C14  C5    180.00   0.0  0
 ZY4  CONST_28  C68   N1   C12  C11   180.00   0.0  0
 ZY4  CONST_29  C68   N1   C12  C13     0.00   0.0  0
 ZY4  CONST_30  C68   N1   C57  C7    180.00   0.0  0
 ZY4  CONST_31  H13   C13  C8   C9    180.00   0.0  0
 ZY4  CONST_32  H9    C9   C10  C11   180.00   0.0  0
 ZY4  CONST_33  H57   C57  C7   C11   180.00   0.0  0
 ZY4  CONST_34  H16   C16  C15  C14   180.00   0.0  0
 ZY4  CONST_35  H18   C18  C19  C14   180.00   0.0  0
 ZY4  CONST_36  H19   C19  C14  C15   180.00   0.0  0
 ZY4  CONST_37  H17   C17  C16  C15   180.00   0.0  0
 ZY4  CONST_38  H15   C15  C16  C17   180.00   0.0  0
 ZY4  CONST_39  C8    C1   N2   C3    180.00   0.0  0
 ZY4  CONST_40  H2    N2   C1   C8      0.00   0.0  0
 ZY4  CONST_41  O7    C1   N2   C3      0.00   0.0  0
 ZY4  Var_01    S60   N59  C10  C9    122.50  30.0  1
 ZY4  Var_02    C61   S60  N59  C10    87.32  30.0  1
 ZY4  Var_03    C61   C20  C7   C11    63.66  30.0  1
 ZY4  Var_04    O1    C43  C42  C39    56.34  30.0  1
 ZY4  Var_05    O1    C45  C46  C39   -56.00  30.0  1
 ZY4  Var_06    C46   C45  O1   C43    59.71  30.0  1
 ZY4  Var_07    S60   C61  C20  C7    -45.72  30.0  1
 ZY4  Var_08    C20   C61  S60  N59   -26.10  30.0  1
 ZY4  Var_09    C9    C8   C1   N2    141.77  30.0  2
 ZY4  Var_10    C15   C14  C5   C3     94.54  30.0  2
 ZY4  Var_11    C69   C68  N1   C12    76.60  30.0  2
 ZY4  Var_12    H21C  C2   N59  C10    78.66  30.0  3
 ZY4  Var_13    C39   N20  C6   C4    160.23  30.0  3
 ZY4  Var_14    H691  C69  C68  N1    -61.09  30.0  3
 ZY4  Var_15    N20   C6   C4   C3   -162.31  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
 ZY4  chir_01  C3   N2   C4   C5   positiv
 ZY4  chir_02  C39  N20  C42  C46  positiv

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
 ZY4  plan-1  C5   0.020
 ZY4  plan-1  C14  0.020
 ZY4  plan-1  C15  0.020
 ZY4  plan-1  C16  0.020
 ZY4  plan-1  C17  0.020
 ZY4  plan-1  C18  0.020
 ZY4  plan-1  C19  0.020
 ZY4  plan-1  H15  0.020
 ZY4  plan-1  H19  0.020
 ZY4  plan-1  H16  0.020
 ZY4  plan-1  H17  0.020
 ZY4  plan-1  H18  0.020
 ZY4  plan-2  C1   0.020
 ZY4  plan-2  C8   0.020
 ZY4  plan-2  C9   0.020
 ZY4  plan-2  C10  0.020
 ZY4  plan-2  C11  0.020
 ZY4  plan-2  C12  0.020
 ZY4  plan-2  C13  0.020
 ZY4  plan-2  C7   0.020
 ZY4  plan-2  C57  0.020
 ZY4  plan-2  N1   0.020
 ZY4  plan-2  N59  0.020
 ZY4  plan-2  C68  0.020
 ZY4  plan-2  C20  0.020
 ZY4  plan-2  H9   0.020
 ZY4  plan-2  H13  0.020
 ZY4  plan-2  H57  0.020
 ZY4  plan-3  C1   0.020
 ZY4  plan-3  N2   0.020
 ZY4  plan-3  C3   0.020
 ZY4  plan-3  O7   0.020
 ZY4  plan-3  C8   0.020
 ZY4  plan-3  H2   0.020
 ZY4  plan-4  C10  0.020
 ZY4  plan-4  N59  0.020
 ZY4  plan-4  S60  0.020
 ZY4  plan-4  C2   0.020

