# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 21:53:15 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)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
 ZY1  ZY1  'N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide'  ligand  80  42  .  2021-08-25  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_ZY1
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
 ZY1  C69   C  CH3   0  -0.658    3.7255   0.5010   4.4459
 ZY1  C68   C  CH2   0  -0.532    3.5615   1.8268   3.7034
 ZY1  C58   C  CR5   0   0.022    4.0217   1.7529   2.2847
 ZY1  C57   C  CR15  0  -0.088    5.1670   2.2643   1.7532
 ZY1  N56   N  NR5   0  -0.541    5.2648   1.9589   0.4131
 ZY1  C62   C  CH2   0  -0.333    6.4379   2.1652  -0.4031
 ZY1  C61   C  CH2   0  -0.612    6.2246   3.0399  -1.6277
 ZY1  S60   S  S     0   1.349    4.9118   2.4633  -2.7338
 ZY1  O80   O  OS    0  -0.656    5.4255   2.4737  -4.0929
 ZY1  O79   O  OS    0  -0.655    3.7065   3.2096  -2.4159
 ZY1  N59   N  N     0  -0.696    4.5973   0.8882  -2.3306
 ZY1  C75   C  CH3   0  -0.536    5.4659  -0.1889  -2.7955
 ZY1  C10   C  CR6   0   0.350    3.8036   0.6874  -1.1698
 ZY1  C9    C  CR16  0  -0.360    2.6281  -0.0282  -1.2365
 ZY1  C8    C  CR6   0  -0.044    1.8053  -0.1939  -0.1078
 ZY1  C13   C  CR16  0  -0.436    2.1673   0.3622   1.1100
 ZY1  C12   C  CR56  0   0.043    3.3602   1.0761   1.2075
 ZY1  C11   C  CR56  0   0.393    4.1710   1.2247   0.0653
 ZY1  C1    C  C     0   0.544    0.5591  -1.0000  -0.2744
 ZY1  O7    O  O     0  -0.487    0.4911  -1.8855  -1.1165
 ZY1  N2    N  NH1   0  -0.652   -0.4619  -0.6676   0.5362
 ZY1  C3    C  CH1   0  -0.081   -1.6868  -1.4235   0.6578
 ZY1  C5    C  CH2   0  -0.556   -1.7198  -2.1859   1.9947
 ZY1  C14   C  CR6   0   0.159   -0.4794  -3.0065   2.2016
 ZY1  C15   C  CR16  0  -0.314    0.5653  -2.5306   2.9887
 ZY1  C16   C  CR16  0  -0.240    1.7357  -3.2618   3.1420
 ZY1  C17   C  CR16  0  -0.271    1.8752  -4.4894   2.5094
 ZY1  C18   C  CR16  0  -0.242    0.8368  -4.9780   1.7262
 ZY1  C19   C  CR16  0  -0.292   -0.3283  -4.2399   1.5730
 ZY1  O47   O  O2    0  -0.474   -8.2523   2.4247  -2.8537
 ZY1  C4    C  CH1   0  -0.001   -2.8831  -0.4817   0.4629
 ZY1  C48   C  CH3   0  -0.435   -9.2625   3.2817  -3.3449
 ZY1  O21   O  OH1   0  -0.664   -2.8423   0.6098   1.3627
 ZY1  C6    C  CH2   0  -0.287   -4.2172  -1.2111   0.5161
 ZY1  N20   N  NH1   0  -0.602   -5.2941  -0.3410   0.0897
 ZY1  C37   C  CH2   0  -0.302   -6.5882  -0.9876   0.1504
 ZY1  C39   C  CR6   0   0.086   -7.7001  -0.0808  -0.3101
 ZY1  C42   C  CR16  0  -0.392   -7.5068   0.7948  -1.3687
 ZY1  C43   C  CR6   0   0.403   -8.5453   1.6120  -1.8183
 ZY1  C44   C  CR16  0  -0.398   -9.7922   1.5521  -1.1995
 ZY1  C45   C  CR16  0  -0.227   -9.9784   0.6737  -0.1384
 ZY1  C46   C  CR16  0  -0.335   -8.9477  -0.1347   0.3109
 ZY1  H2    H  HNH1  0   0.396   -0.3622   0.1275   1.1470
 ZY1  H3    H  HCH1  0   0.266   -1.7029  -2.1495  -0.1566
 ZY1  H51C  H  HCH2  0   0.244   -1.8274  -1.4803   2.8240
 ZY1  H52C  H  HCH2  0   0.266   -2.6019  -2.8298   2.0104
 ZY1  H61C  H  HCH2  0   0.237   -4.1748  -2.0711  -0.1597
 ZY1  H62C  H  HCH2  0   0.204   -4.3845  -1.6204   1.5270
 ZY1  H21   H  HOH1  0   0.449   -3.0925   0.3043   2.2418
 ZY1  H20   H  HNH1  0   0.343   -5.3110   0.4790   0.6848
 ZY1  H9    H  HCR6  0   0.264    2.3240  -0.4473  -2.1868
 ZY1  H13   H  HCR6  0   0.239    1.5543   0.2292   1.9929
 ZY1  H15   H  HCR6  0   0.243    0.4582  -1.5763   3.4921
 ZY1  H19   H  HCR6  0   0.243   -1.1313  -4.6308   0.9587
 ZY1  H16   H  HCR6  0   0.249    2.5369  -2.8743   3.7592
 ZY1  H17   H  HCR6  0   0.252    2.7845  -5.0647   2.6278
 ZY1  H18   H  HCR6  0   0.252    0.9350  -5.9373   1.2343
 ZY1  H371  H  HCH2  0   0.242   -6.5566  -1.8664  -0.5033
 ZY1  H372  H  HCH2  0   0.215   -6.8319  -1.3695   1.1536
 ZY1  H42   H  HCR6  0   0.251   -6.5390   0.8532  -1.8521
 ZY1  H46   H  HCR6  0   0.245   -9.1061  -0.8049   1.1471
 ZY1  H44   H  HCR6  0   0.276  -10.6155   2.1750  -1.5215
 ZY1  H45   H  HCR6  0   0.256  -10.9461   0.6317   0.3452
 ZY1  H481  H  HCH3  0   0.227  -10.1261   2.7246  -3.7183
 ZY1  H482  H  HCH3  0   0.227   -9.6037   3.9903  -2.5852
 ZY1  H483  H  HCH3  0   0.258   -8.8231   3.8385  -4.1690
 ZY1  H57   H  HCR5  0   0.294    5.9485   2.8331   2.2341
 ZY1  H621  H  HCH2  0   0.308    7.1874   2.6584   0.2134
 ZY1  H622  H  HCH2  0   0.279    6.8650   1.2033  -0.6906
 ZY1  H681  H  HCH2  0   0.235    2.5114   2.1308   3.7362
 ZY1  H682  H  HCH2  0   0.245    4.1200   2.6064   4.2254
 ZY1  H751  H  HCH3  0   0.268    5.8410   0.0348  -3.7899
 ZY1  H752  H  HCH3  0   0.242    6.3103  -0.3666  -2.1264
 ZY1  H753  H  HCH3  0   0.273    4.8780  -1.1017  -2.8592
 ZY1  H611  H  HCH2  0   0.320    5.9587   4.0611  -1.3540
 ZY1  H612  H  HCH2  0   0.321    7.1473   3.0610  -2.2066
 ZY1  H691  H  HCH3  0   0.217    3.1701  -0.3015   3.9581
 ZY1  H692  H  HCH3  0   0.227    4.7730   0.2009   4.4811
 ZY1  H693  H  HCH3  0   0.233    3.3613   0.5806   5.4705
 ZY1  H4    H  HCH1  0   0.246   -2.7849  -0.0399  -0.5334

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
 ZY1  C1   N2    single    1.345  0.020  1.345
 ZY1  C1   O7    double    1.224  0.020  1.224
 ZY1  C1   C8    single    1.493  0.020  1.493
 ZY1  N2   C3    single    1.444  0.020  1.444
 ZY1  C3   C4    single    1.535  0.020  1.535
 ZY1  C3   C5    single    1.539  0.020  1.539
 ZY1  C4   C6    single    1.521  0.020  1.521
 ZY1  C4   O21   single    1.415  0.020  1.415
 ZY1  C5   C14   single    1.502  0.020  1.502
 ZY1  C6   N20   single    1.449  0.020  1.449
 ZY1  C8   C9    aromatic  1.407  0.020  1.407
 ZY1  C8   C13   aromatic  1.387  0.020  1.387
 ZY1  C9   C10   aromatic  1.378  0.020  1.378
 ZY1  C10  C11   aromatic  1.396  0.020  1.396
 ZY1  C10  N59   single    1.420  0.020  1.420
 ZY1  C11  C12   aromatic  1.409  0.020  1.409
 ZY1  C11  N56   aromatic  1.363  0.020  1.363
 ZY1  C12  C13   aromatic  1.394  0.020  1.394
 ZY1  C12  C58   aromatic  1.434  0.020  1.434
 ZY1  C14  C15   aromatic  1.392  0.020  1.392
 ZY1  C14  C19   aromatic  1.393  0.020  1.393
 ZY1  C15  C16   aromatic  1.388  0.020  1.388
 ZY1  C16  C17   aromatic  1.388  0.020  1.388
 ZY1  C17  C18   aromatic  1.389  0.020  1.389
 ZY1  C18  C19   aromatic  1.388  0.020  1.388
 ZY1  N20  C37   single    1.448  0.020  1.448
 ZY1  C37  C39   single    1.507  0.020  1.507
 ZY1  C39  C42   aromatic  1.387  0.020  1.387
 ZY1  C39  C46   aromatic  1.395  0.020  1.395
 ZY1  C42  C43   aromatic  1.396  0.020  1.396
 ZY1  C43  C44   aromatic  1.393  0.020  1.393
 ZY1  C43  O47   single    1.349  0.020  1.349
 ZY1  C44  C45   aromatic  1.390  0.020  1.390
 ZY1  C45  C46   aromatic  1.385  0.020  1.385
 ZY1  O47  C48   single    1.413  0.020  1.413
 ZY1  N56  C57   aromatic  1.378  0.020  1.378
 ZY1  N56  C62   single    1.444  0.020  1.444
 ZY1  C57  C58   aromatic  1.362  0.020  1.362
 ZY1  C58  C68   single    1.493  0.020  1.493
 ZY1  N59  S60   single    1.656  0.020  1.656
 ZY1  N59  C75   single    1.460  0.020  1.460
 ZY1  S60  C61   single    1.811  0.020  1.811
 ZY1  S60  O79   double    1.453  0.020  1.453
 ZY1  S60  O80   double    1.453  0.020  1.453
 ZY1  C61  C62   single    1.520  0.020  1.520
 ZY1  C68  C69   single    1.528  0.020  1.528
 ZY1  N2   H2    single    0.860  0.020  1.020
 ZY1  C3   H3    single    0.970  0.020  1.090
 ZY1  C5   H51C  single    0.970  0.020  1.090
 ZY1  C5   H52C  single    0.970  0.020  1.090
 ZY1  C6   H61C  single    0.970  0.020  1.090
 ZY1  C6   H62C  single    0.970  0.020  1.090
 ZY1  O21  H21   single    0.850  0.020  0.980
 ZY1  N20  H20   single    0.890  0.020  1.040
 ZY1  C9   H9    single    0.930  0.020  1.080
 ZY1  C13  H13   single    0.930  0.020  1.080
 ZY1  C15  H15   single    0.930  0.020  1.080
 ZY1  C19  H19   single    0.930  0.020  1.080
 ZY1  C16  H16   single    0.930  0.020  1.080
 ZY1  C17  H17   single    0.930  0.020  1.080
 ZY1  C18  H18   single    0.930  0.020  1.080
 ZY1  C37  H371  single    0.970  0.020  1.090
 ZY1  C37  H372  single    0.970  0.020  1.090
 ZY1  C42  H42   single    0.930  0.020  1.080
 ZY1  C46  H46   single    0.930  0.020  1.080
 ZY1  C44  H44   single    0.930  0.020  1.080
 ZY1  C45  H45   single    0.930  0.020  1.080
 ZY1  C48  H481  single    0.970  0.020  1.090
 ZY1  C48  H482  single    0.970  0.020  1.090
 ZY1  C48  H483  single    0.970  0.020  1.090
 ZY1  C57  H57   single    0.930  0.020  1.080
 ZY1  C62  H621  single    0.970  0.020  1.090
 ZY1  C62  H622  single    0.970  0.020  1.090
 ZY1  C68  H681  single    0.970  0.020  1.090
 ZY1  C68  H682  single    0.970  0.020  1.090
 ZY1  C75  H751  single    0.970  0.020  1.090
 ZY1  C75  H752  single    0.970  0.020  1.090
 ZY1  C75  H753  single    0.970  0.020  1.090
 ZY1  C61  H611  single    0.970  0.020  1.090
 ZY1  C61  H612  single    0.970  0.020  1.090
 ZY1  C69  H691  single    0.970  0.020  1.090
 ZY1  C69  H692  single    0.970  0.020  1.090
 ZY1  C69  H693  single    0.970  0.020  1.090
 ZY1  C4   H4    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
 ZY1  H693  C69  H692  108.10  3.000
 ZY1  H693  C69  H691  107.69  3.000
 ZY1  H692  C69  H691  107.51  3.000
 ZY1  H693  C69  C68   110.94  3.000
 ZY1  H692  C69  C68   110.95  3.000
 ZY1  H691  C69  C68   111.48  3.000
 ZY1  H682  C68  H681  106.16  3.000
 ZY1  H682  C68  C58   109.39  3.000
 ZY1  H681  C68  C58   109.76  3.000
 ZY1  H682  C68  C69   109.40  3.000
 ZY1  H681  C68  C69   109.24  3.000
 ZY1  C58   C68  C69   112.68  3.000
 ZY1  C12   C58  C57   105.79  3.000
 ZY1  C57   C58  C68   127.67  3.000
 ZY1  C12   C58  C68   126.50  3.000
 ZY1  H57   C57  N56   119.90  3.000
 ZY1  H57   C57  C58   129.25  3.000
 ZY1  N56   C57  C58   110.85  3.000
 ZY1  C11   N56  C62   125.80  3.000
 ZY1  C62   N56  C57   125.15  3.000
 ZY1  C11   N56  C57   108.10  3.000
 ZY1  H622  C62  H621  106.21  3.000
 ZY1  H622  C62  C61   110.49  3.000
 ZY1  H621  C62  C61   106.99  3.000
 ZY1  H622  C62  N56   109.94  3.000
 ZY1  H621  C62  N56   107.70  3.000
 ZY1  C61   C62  N56   115.06  3.000
 ZY1  H612  C61  H611  108.77  3.000
 ZY1  H612  C61  S60   107.19  3.000
 ZY1  H611  C61  S60   105.95  3.000
 ZY1  H612  C61  C62   108.69  3.000
 ZY1  H611  C61  C62   111.78  3.000
 ZY1  S60   C61  C62   114.24  3.000
 ZY1  N59   S60  O79   106.13  3.000
 ZY1  O79   S60  O80   119.62  3.000
 ZY1  N59   S60  O80   107.56  3.000
 ZY1  O80   S60  C61   108.23  3.000
 ZY1  O79   S60  C61   107.71  3.000
 ZY1  N59   S60  C61   106.97  3.000
 ZY1  C10   N59  C75   119.24  3.000
 ZY1  C75   N59  S60   120.75  3.000
 ZY1  C10   N59  S60   116.08  3.000
 ZY1  H753  C75  H752  108.50  3.000
 ZY1  H753  C75  H751  107.81  3.000
 ZY1  H752  C75  H751  109.11  3.000
 ZY1  H753  C75  N59   108.44  3.000
 ZY1  H752  C75  N59   112.65  3.000
 ZY1  H751  C75  N59   110.20  3.000
 ZY1  C11   C10  C9    117.85  3.000
 ZY1  C11   C10  N59   121.44  3.000
 ZY1  C9    C10  N59   120.70  3.000
 ZY1  H9    C9   C8    119.64  3.000
 ZY1  H9    C9   C10   118.91  3.000
 ZY1  C8    C9   C10   121.43  3.000
 ZY1  C1    C8   C13   122.15  3.000
 ZY1  C13   C8   C9    120.31  3.000
 ZY1  C1    C8   C9    117.53  3.000
 ZY1  H13   C13  C12   119.37  3.000
 ZY1  H13   C13  C8    121.25  3.000
 ZY1  C12   C13  C8    119.36  3.000
 ZY1  C11   C12  C13   119.34  3.000
 ZY1  C13   C12  C58   133.57  3.000
 ZY1  C11   C12  C58   107.08  3.000
 ZY1  C12   C11  C10   121.69  3.000
 ZY1  C12   C11  N56   108.18  3.000
 ZY1  C10   C11  N56   130.12  3.000
 ZY1  N2    C1   O7    123.45  3.000
 ZY1  O7    C1   C8    120.90  3.000
 ZY1  N2    C1   C8    115.64  3.000
 ZY1  H2    N2   C3    116.48  3.000
 ZY1  H2    N2   C1    119.02  3.000
 ZY1  C3    N2   C1    124.40  3.000
 ZY1  H3    C3   C4    107.58  3.000
 ZY1  H3    C3   C5    108.56  3.000
 ZY1  C4    C3   C5    113.42  3.000
 ZY1  H3    C3   N2    107.33  3.000
 ZY1  C5    C3   N2    110.51  3.000
 ZY1  C4    C3   N2    109.22  3.000
 ZY1  H52C  C5   H51C  106.85  3.000
 ZY1  H52C  C5   C14   110.06  3.000
 ZY1  H51C  C5   C14   109.22  3.000
 ZY1  H52C  C5   C3    108.77  3.000
 ZY1  H51C  C5   C3    109.94  3.000
 ZY1  C14   C5   C3    111.88  3.000
 ZY1  C19   C14  C15   118.47  3.000
 ZY1  C19   C14  C5    120.76  3.000
 ZY1  C15   C14  C5    120.73  3.000
 ZY1  H15   C15  C16   119.70  3.000
 ZY1  H15   C15  C14   119.30  3.000
 ZY1  C16   C15  C14   121.00  3.000
 ZY1  H16   C16  C17   120.12  3.000
 ZY1  H16   C16  C15   119.87  3.000
 ZY1  C17   C16  C15   120.01  3.000
 ZY1  H17   C17  C18   120.17  3.000
 ZY1  H17   C17  C16   120.30  3.000
 ZY1  C18   C17  C16   119.52  3.000
 ZY1  H18   C18  C19   119.82  3.000
 ZY1  H18   C18  C17   120.00  3.000
 ZY1  C19   C18  C17   120.18  3.000
 ZY1  H19   C19  C18   119.52  3.000
 ZY1  H19   C19  C14   119.66  3.000
 ZY1  C18   C19  C14   120.82  3.000
 ZY1  C43   O47  C48   118.50  3.000
 ZY1  H4    C4   C6    107.71  3.000
 ZY1  H4    C4   O21   105.36  3.000
 ZY1  C6    C4   O21   111.89  3.000
 ZY1  H4    C4   C3    107.06  3.000
 ZY1  O21   C4   C3    111.71  3.000
 ZY1  C6    C4   C3    112.64  3.000
 ZY1  H483  C48  H482  108.71  3.000
 ZY1  H483  C48  H481  108.74  3.000
 ZY1  H482  C48  H481  108.72  3.000
 ZY1  H483  C48  O47   106.57  3.000
 ZY1  H482  C48  O47   112.00  3.000
 ZY1  H481  C48  O47   111.98  3.000
 ZY1  H21   O21  C4    109.15  3.000
 ZY1  H62C  C6   H61C  106.27  3.000
 ZY1  H62C  C6   N20   112.32  3.000
 ZY1  H61C  C6   N20   108.60  3.000
 ZY1  H62C  C6   C4    110.05  3.000
 ZY1  H61C  C6   C4    108.73  3.000
 ZY1  N20   C6   C4    110.71  3.000
 ZY1  H20   N20  C37   108.78  3.000
 ZY1  H20   N20  C6    109.00  3.000
 ZY1  C37   N20  C6    112.57  3.000
 ZY1  H372  C37  H371  105.77  3.000
 ZY1  H372  C37  C39   108.90  3.000
 ZY1  H371  C37  C39   108.76  3.000
 ZY1  H372  C37  N20   113.02  3.000
 ZY1  H371  C37  N20   107.91  3.000
 ZY1  C39   C37  N20   112.20  3.000
 ZY1  C46   C39  C42   119.26  3.000
 ZY1  C46   C39  C37   120.05  3.000
 ZY1  C42   C39  C37   120.68  3.000
 ZY1  H42   C42  C43   119.30  3.000
 ZY1  H42   C42  C39   119.93  3.000
 ZY1  C43   C42  C39   120.77  3.000
 ZY1  C44   C43  C42   119.84  3.000
 ZY1  C44   C43  O47   124.15  3.000
 ZY1  C42   C43  O47   116.01  3.000
 ZY1  H44   C44  C45   119.29  3.000
 ZY1  H44   C44  C43   121.62  3.000
 ZY1  C45   C44  C43   119.09  3.000
 ZY1  H45   C45  C46   119.85  3.000
 ZY1  H45   C45  C44   119.03  3.000
 ZY1  C46   C45  C44   121.12  3.000
 ZY1  H46   C46  C45   120.19  3.000
 ZY1  H46   C46  C39   119.89  3.000
 ZY1  C45   C46  C39   119.92  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
 ZY1  CONST_01  C10   C11  C12  C58   180.00   0.0  0
 ZY1  CONST_02  N56   C11  C12  C58     0.00   0.0  0
 ZY1  CONST_03  C8    C13  C12  C58   180.00   0.0  0
 ZY1  CONST_04  C11   N56  C57  C58     0.00   0.0  0
 ZY1  CONST_05  C10   C11  N56  C57   180.00   0.0  0
 ZY1  CONST_06  C12   C11  N56  C57     0.00   0.0  0
 ZY1  CONST_07  C11   C12  C58  C57     0.00   0.0  0
 ZY1  CONST_08  C13   C12  C58  C57   180.00   0.0  0
 ZY1  CONST_09  C9    C10  C11  N56   180.00   0.0  0
 ZY1  CONST_10  C13   C12  C11  N56   180.00   0.0  0
 ZY1  CONST_11  C12   C58  C57  N56     0.00   0.0  0
 ZY1  CONST_12  C13   C8   C9   C10     0.00   0.0  0
 ZY1  CONST_13  C13   C12  C11  C10     0.00   0.0  0
 ZY1  CONST_14  C12   C13  C8   C9      0.00   0.0  0
 ZY1  CONST_15  C12   C11  C10  C9      0.00   0.0  0
 ZY1  CONST_16  C11   C10  C9   C8      0.00   0.0  0
 ZY1  CONST_17  C11   C12  C13  C8      0.00   0.0  0
 ZY1  CONST_18  C17   C16  C15  C14     0.00   0.0  0
 ZY1  CONST_19  C17   C18  C19  C14     0.00   0.0  0
 ZY1  CONST_20  C18   C19  C14  C15     0.00   0.0  0
 ZY1  CONST_21  C18   C17  C16  C15     0.00   0.0  0
 ZY1  CONST_22  C19   C14  C15  C16     0.00   0.0  0
 ZY1  CONST_23  C19   C18  C17  C16     0.00   0.0  0
 ZY1  CONST_24  C44   C43  C42  C39     0.00   0.0  0
 ZY1  CONST_25  C44   C45  C46  C39     0.00   0.0  0
 ZY1  CONST_26  C45   C46  C39  C42     0.00   0.0  0
 ZY1  CONST_27  C45   C44  C43  C42     0.00   0.0  0
 ZY1  CONST_28  C46   C39  C42  C43     0.00   0.0  0
 ZY1  CONST_29  C46   C45  C44  C43     0.00   0.0  0
 ZY1  CONST_30  C11   C12  C58  C68   180.00   0.0  0
 ZY1  CONST_31  C13   C12  C58  C68     0.00   0.0  0
 ZY1  CONST_32  N56   C57  C58  C68   180.00   0.0  0
 ZY1  CONST_33  C1    C8   C9   C10   180.00   0.0  0
 ZY1  CONST_34  C1    C8   C13  C12   180.00   0.0  0
 ZY1  CONST_35  C16   C15  C14  C5    180.00   0.0  0
 ZY1  CONST_36  C18   C19  C14  C5    180.00   0.0  0
 ZY1  CONST_37  C39   C42  C43  O47   180.00   0.0  0
 ZY1  CONST_38  C45   C44  C43  O47   180.00   0.0  0
 ZY1  CONST_39  C43   C42  C39  C37   180.00   0.0  0
 ZY1  CONST_40  C45   C46  C39  C37   180.00   0.0  0
 ZY1  CONST_41  H13   C13  C12  C58     0.00   0.0  0
 ZY1  CONST_42  H57   C57  N56  C62     0.00   0.0  0
 ZY1  CONST_43  H9    C9   C10  N59     0.00   0.0  0
 ZY1  CONST_44  H16   C16  C15  C14   180.00   0.0  0
 ZY1  CONST_45  H18   C18  C19  C14   180.00   0.0  0
 ZY1  CONST_46  H19   C19  C14  C15   180.00   0.0  0
 ZY1  CONST_47  H17   C17  C16  C15   180.00   0.0  0
 ZY1  CONST_48  H15   C15  C16  C17   180.00   0.0  0
 ZY1  CONST_49  H45   C45  C46  C39   180.00   0.0  0
 ZY1  CONST_50  H46   C46  C39  C42   180.00   0.0  0
 ZY1  CONST_51  H44   C44  C43  C42   180.00   0.0  0
 ZY1  CONST_52  H42   C42  C43  C44   180.00   0.0  0
 ZY1  CONST_53  C3    N2   C1   C8    180.00   0.0  0
 ZY1  CONST_54  H2    N2   C1   C8      0.00   0.0  0
 ZY1  CONST_55  C3    N2   C1   O7      0.00   0.0  0
 ZY1  Var_01    C61   C62  N56  C57  -122.89  30.0  1
 ZY1  Var_02    S60   C61  C62  N56   -55.90  30.0  1
 ZY1  Var_03    N59   S60  C61  C62   -16.38  30.0  1
 ZY1  Var_04    C10   N59  S60  C61    78.08  30.0  1
 ZY1  Var_05    C9    C10  N59  S60   122.93  30.0  1
 ZY1  Var_06    C12   C58  C68  C69    72.39  30.0  2
 ZY1  Var_07    N2    C1   C8   C9   -150.87  30.0  2
 ZY1  Var_08    C15   C14  C5   C3     98.31  30.0  2
 ZY1  Var_09    C42   C43  O47  C48  -179.55  30.0  2
 ZY1  Var_10    C42   C39  C37  N20    37.57  30.0  2
 ZY1  Var_11    H751  C75  N59  S60   -34.98  30.0  3
 ZY1  Var_12    C39   C37  N20  C6   -179.33  30.0  3
 ZY1  Var_13    H691  C69  C68  C58   -58.74  30.0  3
 ZY1  Var_14    H481  C48  O47  C43   -60.99  30.0  3
 ZY1  Var_15    C37   N20  C6   C4   -178.84  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
 ZY1  chir_01  C3  N2   C4  C5  positiv
 ZY1  chir_02  C4  O21  C3  C6  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
 ZY1  plan-1  C5   0.020
 ZY1  plan-1  C14  0.020
 ZY1  plan-1  C15  0.020
 ZY1  plan-1  C16  0.020
 ZY1  plan-1  C17  0.020
 ZY1  plan-1  C18  0.020
 ZY1  plan-1  C19  0.020
 ZY1  plan-1  H15  0.020
 ZY1  plan-1  H19  0.020
 ZY1  plan-1  H16  0.020
 ZY1  plan-1  H17  0.020
 ZY1  plan-1  H18  0.020
 ZY1  plan-2  O47  0.020
 ZY1  plan-2  C37  0.020
 ZY1  plan-2  C39  0.020
 ZY1  plan-2  C42  0.020
 ZY1  plan-2  C43  0.020
 ZY1  plan-2  C44  0.020
 ZY1  plan-2  C45  0.020
 ZY1  plan-2  C46  0.020
 ZY1  plan-2  H42  0.020
 ZY1  plan-2  H46  0.020
 ZY1  plan-2  H44  0.020
 ZY1  plan-2  H45  0.020
 ZY1  plan-3  C68  0.020
 ZY1  plan-3  C58  0.020
 ZY1  plan-3  C57  0.020
 ZY1  plan-3  N56  0.020
 ZY1  plan-3  C62  0.020
 ZY1  plan-3  N59  0.020
 ZY1  plan-3  C10  0.020
 ZY1  plan-3  C9   0.020
 ZY1  plan-3  C8   0.020
 ZY1  plan-3  C13  0.020
 ZY1  plan-3  C12  0.020
 ZY1  plan-3  C11  0.020
 ZY1  plan-3  C1   0.020
 ZY1  plan-3  H9   0.020
 ZY1  plan-3  H13  0.020
 ZY1  plan-3  H57  0.020
 ZY1  plan-4  C8   0.020
 ZY1  plan-4  C1   0.020
 ZY1  plan-4  O7   0.020
 ZY1  plan-4  N2   0.020
 ZY1  plan-4  C3   0.020
 ZY1  plan-4  H2   0.020
 ZY1  plan-5  S60  0.020
 ZY1  plan-5  N59  0.020
 ZY1  plan-5  C75  0.020
 ZY1  plan-5  C10  0.020

