# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 00:06:36 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C(=O)Nc1ccc(cn1)c2cncc(n2)C(F)(F)F)c3csc(N[S](=O)(=O)C4CC4)n3
#
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
 ZFY  ZFY  "2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide"
  ligand  53  34  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZFY
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
 ZFY  N1    N  N     0  -0.344  127.7761  149.7294  145.7879
 ZFY  N3    N  N     0  -0.444  126.6215  143.7937  146.1890
 ZFY  C4    C  CR6   0   0.188  127.5578  147.3986  146.2308
 ZFY  C5    C  CT    0   1.068  130.9737  148.2446  147.0514
 ZFY  C6    C  CR6   0  -0.029  126.7359  146.1839  146.2602
 ZFY  C7    C  CR16  0  -0.189  125.3505  146.2236  146.4080
 ZFY  C8    C  CR16  0  -0.355  124.6139  145.0586  146.4469
 ZFY  C10   C  CR16  0  -0.071  127.3115  144.9195  146.1555
 ZFY  C13   C  CH3   0  -0.654  121.5660  140.5850  146.7143
 ZFY  C15   C  CR15  0  -0.580  123.0577  139.2547  144.6473
 ZFY  C17   C  CH1   0  -0.459  127.6358  139.4352  141.8284
 ZFY  C20   C  C     0   0.613  123.3830  142.2869  146.5233
 ZFY  C1    C  CR6   0  -0.085  129.5528  148.4163  146.5903
 ZFY  C11   C  CT    0  -0.340  123.0783  140.7864  146.6958
 ZFY  C12   C  CR5   0   0.445  123.7109  139.9730  145.5903
 ZFY  C14   C  CH3   0  -0.632  123.6516  140.3329  148.0524
 ZFY  C16   C  CR5   0   0.329  125.4632  139.1135  144.5631
 ZFY  C18   C  CH2   0  -0.470  128.8040  140.3624  141.9398
 ZFY  C19   C  CH2   0  -0.464  128.7650  139.3519  140.8452
 ZFY  C2    C  CR16  0  -0.075  129.0389  149.6370  146.1921
 ZFY  C3    C  CR16  0  -0.088  127.0472  148.6328  145.7985
 ZFY  C9    C  CR6   0   0.483  125.2997  143.8452  146.3380
 ZFY  F1    F  F     0  -0.298  131.6637  149.3835  146.9806
 ZFY  F2    F  F     0  -0.307  131.0187  147.8238  148.3175
 ZFY  F3    F  F     0  -0.307  131.6126  147.3361  146.3114
 ZFY  N2    N  N     0  -0.395  128.8237  147.3132  146.6127
 ZFY  N4    N  NH1   0  -0.721  124.7056  142.5949  146.3915
 ZFY  N5    N  N     0  -0.463  125.0806  139.8906  145.5217
 ZFY  N6    N  NC1   0  -0.811  126.7966  138.8581  144.3466
 ZFY  O1    O  OS    0  -0.634  126.4589  137.2038  142.5146
 ZFY  O2    O  OS    0  -0.630  128.7675  137.6761  143.4047
 ZFY  O3    O  O     0  -0.437  122.5055  143.1243  146.5484
 ZFY  S1    S  S2    0   0.238  124.1769  138.4052  143.6474
 ZFY  S2    S  S     0   1.378  127.4585  138.1398  142.9961
 ZFY  H7    H  HCR6  0   0.273  124.8283  147.1655  146.5185
 ZFY  H8    H  HCR6  0   0.296  123.5458  145.0985  146.5701
 ZFY  H10   H  HCR6  0   0.271  128.3835  144.8174  146.0301
 ZFY  H131  H  HCH3  0   0.249  121.1150  141.1388  147.5354
 ZFY  H132  H  HCH3  0   0.241  121.0891  140.9095  145.7900
 ZFY  H133  H  HCH3  0   0.242  121.3392  139.5294  146.8636
 ZFY  H15   H  HCR5  0   0.306  121.9979  139.1538  144.4794
 ZFY  H17   H  HCH1  0   0.337  126.6752  139.8209  141.5036
 ZFY  H141  H  HCH3  0   0.247  123.2188  140.9222  148.8619
 ZFY  H142  H  HCH3  0   0.248  123.3920  139.2877  148.2218
 ZFY  H143  H  HCH3  0   0.244  124.7350  140.4227  148.1067
 ZFY  H182  H  HCH2  0   0.283  129.5087  140.2052  142.7459
 ZFY  H183  H  HCH2  0   0.288  128.6079  141.3997  141.7057
 ZFY  H193  H  HCH2  0   0.288  128.5369  139.6738  139.8384
 ZFY  H192  H  HCH2  0   0.283  129.4418  138.5106  140.9095
 ZFY  H2    H  HCR6  0   0.294  129.6282  150.5445  146.1863
 ZFY  H3    H  HCR6  0   0.285  126.0284  148.7210  145.4407
 ZFY  H4    H  HNH1  0   0.418  125.3535  141.8199  146.2799
 ZFY  H6    H  HNC1  0   0.444  127.4391  139.3804  144.9342

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
 ZFY  C19  C18   single    1.490  0.020  1.490
 ZFY  C19  C17   single    1.500  0.020  1.500
 ZFY  C18  C17   single    1.496  0.020  1.496
 ZFY  C17  S2    single    1.753  0.020  1.753
 ZFY  S2   O1    double    1.452  0.020  1.452
 ZFY  S2   O2    double    1.448  0.020  1.448
 ZFY  S2   N6    single    1.667  0.020  1.667
 ZFY  S1   C15   aromatic  1.724  0.020  1.724
 ZFY  S1   C16   aromatic  1.731  0.020  1.731
 ZFY  C15  C12   aromatic  1.353  0.020  1.353
 ZFY  N6   C16   single    1.375  0.020  1.375
 ZFY  C16  N5    aromatic  1.292  0.020  1.292
 ZFY  F3   C5    single    1.335  0.020  1.335
 ZFY  O3   C20   double    1.213  0.020  1.213
 ZFY  C12  N5    aromatic  1.374  0.020  1.374
 ZFY  C12  C11   single    1.511  0.020  1.511
 ZFY  F1   C5    single    1.334  0.020  1.334
 ZFY  C13  C11   single    1.526  0.020  1.526
 ZFY  C5   C1    single    1.504  0.020  1.504
 ZFY  C5   F2    single    1.335  0.020  1.335
 ZFY  C20  C11   single    1.541  0.020  1.541
 ZFY  C20  N4    single    1.364  0.020  1.364
 ZFY  C11  C14   single    1.541  0.020  1.541
 ZFY  C1   C2    aromatic  1.383  0.020  1.383
 ZFY  C1   N2    aromatic  1.322  0.020  1.322
 ZFY  C2   N1    aromatic  1.329  0.020  1.329
 ZFY  N2   C4    aromatic  1.325  0.020  1.325
 ZFY  N1   C3    aromatic  1.317  0.020  1.317
 ZFY  C4   C3    aromatic  1.404  0.020  1.404
 ZFY  C4   C6    single    1.467  0.020  1.467
 ZFY  C7   C6    aromatic  1.394  0.020  1.394
 ZFY  C7   C8    aromatic  1.379  0.020  1.379
 ZFY  C6   C10   aromatic  1.393  0.020  1.393
 ZFY  C8   C9    aromatic  1.398  0.020  1.398
 ZFY  N4   C9    single    1.385  0.020  1.385
 ZFY  C9   N3    aromatic  1.331  0.020  1.331
 ZFY  C10  N3    aromatic  1.321  0.020  1.321
 ZFY  C7   H7    single    0.930  0.020  1.080
 ZFY  C8   H8    single    0.930  0.020  1.080
 ZFY  C10  H10   single    0.930  0.020  1.080
 ZFY  C13  H131  single    0.970  0.020  1.090
 ZFY  C13  H132  single    0.970  0.020  1.090
 ZFY  C13  H133  single    0.970  0.020  1.090
 ZFY  C15  H15   single    0.930  0.020  1.080
 ZFY  C17  H17   single    0.970  0.020  1.090
 ZFY  C14  H141  single    0.970  0.020  1.090
 ZFY  C14  H142  single    0.970  0.020  1.090
 ZFY  C14  H143  single    0.970  0.020  1.090
 ZFY  C18  H182  single    0.970  0.020  1.090
 ZFY  C18  H183  single    0.970  0.020  1.090
 ZFY  C19  H193  single    0.970  0.020  1.090
 ZFY  C19  H192  single    0.970  0.020  1.090
 ZFY  C2   H2    single    0.930  0.020  1.080
 ZFY  C3   H3    single    0.930  0.020  1.080
 ZFY  N4   H4    single    0.860  0.020  1.020
 ZFY  N6   H6    single    0.860  0.020  1.020

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
 ZFY  C3    N1   C2    117.75  3.000
 ZFY  C9    N3   C10   119.24  3.000
 ZFY  N2    C4   C3    119.53  3.000
 ZFY  C3    C4   C6    122.03  3.000
 ZFY  N2    C4   C6    118.43  3.000
 ZFY  F3    C5   F2    107.17  3.000
 ZFY  F2    C5   F1    107.58  3.000
 ZFY  F3    C5   F1    107.71  3.000
 ZFY  F2    C5   C1    111.02  3.000
 ZFY  F1    C5   C1    112.03  3.000
 ZFY  F3    C5   C1    111.11  3.000
 ZFY  C10   C6   C7    116.38  3.000
 ZFY  C10   C6   C4    121.24  3.000
 ZFY  C7    C6   C4    122.37  3.000
 ZFY  H7    C7   C8    118.32  3.000
 ZFY  H7    C7   C6    121.00  3.000
 ZFY  C8    C7   C6    120.66  3.000
 ZFY  H8    C8   C9    121.87  3.000
 ZFY  H8    C8   C7    120.15  3.000
 ZFY  C9    C8   C7    117.97  3.000
 ZFY  H10   C10  C6    120.17  3.000
 ZFY  H10   C10  N3    116.05  3.000
 ZFY  C6    C10  N3    123.77  3.000
 ZFY  H133  C13  H132  108.27  3.000
 ZFY  H133  C13  H131  107.65  3.000
 ZFY  H132  C13  H131  107.88  3.000
 ZFY  H133  C13  C11   109.62  3.000
 ZFY  H132  C13  C11   112.60  3.000
 ZFY  H131  C13  C11   110.66  3.000
 ZFY  H15   C15  S1    120.12  3.000
 ZFY  H15   C15  C12   129.25  3.000
 ZFY  S1    C15  C12   110.62  3.000
 ZFY  H17   C17  S2    111.87  3.000
 ZFY  H17   C17  C19   119.36  3.000
 ZFY  S2    C17  C19   118.15  3.000
 ZFY  H17   C17  C18   119.58  3.000
 ZFY  S2    C17  C18   119.17  3.000
 ZFY  C19   C17  C18    59.67  3.000
 ZFY  O3    C20  N4    123.19  3.000
 ZFY  N4    C20  C11   114.98  3.000
 ZFY  O3    C20  C11   121.79  3.000
 ZFY  N2    C1   C2    122.43  3.000
 ZFY  N2    C1   C5    114.87  3.000
 ZFY  C2    C1   C5    122.70  3.000
 ZFY  C14   C11  C12   109.26  3.000
 ZFY  C14   C11  C20   108.15  3.000
 ZFY  C12   C11  C20   111.07  3.000
 ZFY  C14   C11  C13   108.61  3.000
 ZFY  C20   C11  C13   109.02  3.000
 ZFY  C12   C11  C13   110.66  3.000
 ZFY  N5    C12  C11   119.09  3.000
 ZFY  C11   C12  C15   126.39  3.000
 ZFY  N5    C12  C15   114.49  3.000
 ZFY  H143  C14  H142  107.96  3.000
 ZFY  H143  C14  H141  108.26  3.000
 ZFY  H142  C14  H141  107.95  3.000
 ZFY  H143  C14  C11   112.95  3.000
 ZFY  H142  C14  C11   109.29  3.000
 ZFY  H141  C14  C11   110.29  3.000
 ZFY  S1    C16  N6    124.17  3.000
 ZFY  N6    C16  N5    121.05  3.000
 ZFY  S1    C16  N5    114.75  3.000
 ZFY  H183  C18  H182  114.75  3.000
 ZFY  H183  C18  C19   119.12  3.000
 ZFY  H182  C18  C19   117.76  3.000
 ZFY  H183  C18  C17   115.91  3.000
 ZFY  H182  C18  C17   118.30  3.000
 ZFY  C19   C18  C17    60.30  3.000
 ZFY  H192  C19  H193  114.76  3.000
 ZFY  H192  C19  C18   117.86  3.000
 ZFY  H193  C19  C18   119.19  3.000
 ZFY  H192  C19  C17   118.38  3.000
 ZFY  H193  C19  C17   115.79  3.000
 ZFY  C18   C19  C17    60.03  3.000
 ZFY  H2    C2   C1    122.65  3.000
 ZFY  H2    C2   N1    117.23  3.000
 ZFY  C1    C2   N1    120.12  3.000
 ZFY  H3    C3   C4    121.02  3.000
 ZFY  H3    C3   N1    116.75  3.000
 ZFY  C4    C3   N1    122.23  3.000
 ZFY  N4    C9   C8    124.75  3.000
 ZFY  N4    C9   N3    113.28  3.000
 ZFY  C8    C9   N3    121.96  3.000
 ZFY  C1    N2   C4    117.91  3.000
 ZFY  H4    N4   C9    114.24  3.000
 ZFY  H4    N4   C20   117.16  3.000
 ZFY  C9    N4   C20   128.55  3.000
 ZFY  C16   N5   C12   111.62  3.000
 ZFY  H6    N6   S2    116.06  3.000
 ZFY  H6    N6   C16   115.28  3.000
 ZFY  S2    N6   C16   126.36  3.000
 ZFY  C16   S1   C15    88.51  3.000
 ZFY  O2    S2   O1    120.65  3.000
 ZFY  O2    S2   N6    105.57  3.000
 ZFY  O1    S2   N6    105.85  3.000
 ZFY  N6    S2   C17   105.16  3.000
 ZFY  O2    S2   C17   109.47  3.000
 ZFY  O1    S2   C17   108.98  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
 ZFY  CONST_01  N2    C1   C2   N1      0.00   0.0  0
 ZFY  CONST_02  N2    C4   C3   N1      0.00   0.0  0
 ZFY  CONST_03  C6    C4   C3   N1    180.00   0.0  0
 ZFY  CONST_04  C7    C8   C9   N3      0.00   0.0  0
 ZFY  CONST_05  C4    C6   C10  N3    180.00   0.0  0
 ZFY  CONST_06  C7    C6   C10  N3      0.00   0.0  0
 ZFY  CONST_07  C2    C1   N2   C4      0.00   0.0  0
 ZFY  CONST_08  C2    N1   C3   C4      0.00   0.0  0
 ZFY  CONST_09  C8    C7   C6   C4    180.00   0.0  0
 ZFY  CONST_10  C1    N2   C4   C6    180.00   0.0  0
 ZFY  CONST_11  C9    C8   C7   C6      0.00   0.0  0
 ZFY  CONST_12  C9    N3   C10  C6      0.00   0.0  0
 ZFY  CONST_15  C10   C6   C7   C8      0.00   0.0  0
 ZFY  CONST_16  C10   N3   C9   C8      0.00   0.0  0
 ZFY  CONST_19  N5    C16  S1   C15     0.00   0.0  0
 ZFY  CONST_20  C16   N5   C12  C15     0.00   0.0  0
 ZFY  CONST_21  C3    N1   C2   C1      0.00   0.0  0
 ZFY  CONST_22  C3    C4   N2   C1      0.00   0.0  0
 ZFY  CONST_23  C16   S1   C15  C12     0.00   0.0  0
 ZFY  CONST_24  S1    C16  N5   C12     0.00   0.0  0
 ZFY  CONST_25  S1    C15  C12  N5      0.00   0.0  0
 ZFY  CONST_26  C5    C1   C2   N1    180.00   0.0  0
 ZFY  CONST_27  C5    C1   N2   C4    180.00   0.0  0
 ZFY  CONST_28  N4    C9   C8   C7    180.00   0.0  0
 ZFY  CONST_29  N4    C9   N3   C10   180.00   0.0  0
 ZFY  CONST_30  N6    C16  S1   C15   180.00   0.0  0
 ZFY  CONST_31  S1    C15  C12  C11   180.00   0.0  0
 ZFY  CONST_32  C16   N5   C12  C11   180.00   0.0  0
 ZFY  CONST_33  N6    C16  N5   C12   180.00   0.0  0
 ZFY  CONST_34  H8    C8   C9   N3    180.00   0.0  0
 ZFY  CONST_35  H7    C7   C6   C4      0.00   0.0  0
 ZFY  CONST_36  H10   C10  C6   C4      0.00   0.0  0
 ZFY  CONST_37  H3    C3   C4   C6      0.00   0.0  0
 ZFY  CONST_38  H8    C8   C7   C6    180.00   0.0  0
 ZFY  CONST_39  H10   C10  C6   C7    180.00   0.0  0
 ZFY  CONST_40  H7    C7   C6   C10   180.00   0.0  0
 ZFY  CONST_41  H15   C15  S1   C16   180.00   0.0  0
 ZFY  CONST_42  H3    C3   N1   C2    180.00   0.0  0
 ZFY  CONST_43  H2    C2   N1   C3    180.00   0.0  0
 ZFY  CONST_44  H7    C7   C8   C9    180.00   0.0  0
 ZFY  CONST_45  H10   C10  N3   C9    180.00   0.0  0
 ZFY  CONST_46  H2    C2   C1   N2    180.00   0.0  0
 ZFY  CONST_47  H3    C3   C4   N2    180.00   0.0  0
 ZFY  CONST_48  H15   C15  C12  N5    180.00   0.0  0
 ZFY  CONST_49  C20   N4   C9   N3    180.00   0.0  0
 ZFY  CONST_50  C20   N4   C9   C8      0.00   0.0  0
 ZFY  CONST_51  S2    N6   C16  N5    180.00   0.0  0
 ZFY  CONST_53  H4    N4   C9   N3      0.00   0.0  0
 ZFY  CONST_54  H4    N4   C9   C8    180.00   0.0  0
 ZFY  CONST_55  H6    N6   C16  N5      0.00   0.0  0
 ZFY  CONST_56  H6    N6   C16  S1    180.00   0.0  0
 ZFY  CONST_57  C9    N4   C20  C11   180.00   0.0  0
 ZFY  CONST_58  O3    C20  N4   C9      0.00   0.0  0
 ZFY  CONST_59  H4    N4   C20  C11     0.00   0.0  0
 ZFY  CONST_60  H4    N4   C20  O3    180.00   0.0  0
 ZFY  Var_01    S2    C17  C19  C18  -109.11  30.0  1
 ZFY  Var_02    H182  C18  C19  C17   108.46  30.0  1
 ZFY  Var_03    H183  C18  C19  C17  -104.95  30.0  1
 ZFY  Var_04    H193  C19  C18  C17   104.66  30.0  1
 ZFY  Var_05    H192  C19  C18  C17  -108.41  30.0  1
 ZFY  Var_06    H17   C17  C19  C18   109.09  30.0  1
 ZFY  Var_07    C15   C12  C11  C13     5.94  30.0  2
 ZFY  Var_08    N5    C12  C11  C13  -171.81  30.0  2
 ZFY  Var_09    C20   C11  C12  C15  -115.30  30.0  2
 ZFY  Var_10    C14   C11  C12  C15   125.48  30.0  2
 ZFY  Var_11    C16   N6   S2   C17    83.40  30.0  3
 ZFY  Var_12    N5    C12  C11  C20    66.96  30.0  2
 ZFY  Var_13    N5    C12  C11  C14   -52.27  30.0  2
 ZFY  Var_14    O1    S2   C17  C18  -166.78  30.0  3
 ZFY  Var_15    O2    S2   C17  C18   -32.89  30.0  3
 ZFY  Var_16    N6    S2   C17  C18    80.11  30.0  3
 ZFY  Var_17    O1    S2   C17  C19   -97.71  30.0  3
 ZFY  Var_18    O2    S2   C17  C19    36.18  30.0  3
 ZFY  Var_19    N6    S2   C17  C19   149.19  30.0  3
 ZFY  Var_20    F3    C5   C1   C2   -122.73  30.0  3
 ZFY  Var_21    F1    C5   C1   C2     -2.20  30.0  3
 ZFY  Var_22    F2    C5   C1   C2    118.11  30.0  3
 ZFY  Var_23    N2    C1   C5   F1    178.74  30.0  2
 ZFY  Var_24    N2    C1   C5   F2    -60.95  30.0  2
 ZFY  Var_25    N2    C1   C5   F3     58.21  30.0  2
 ZFY  Var_26    H193  C19  C17  S2    140.61  30.0  1
 ZFY  Var_27    H192  C19  C17  S2     -1.56  30.0  1
 ZFY  Var_28    H182  C18  C17  S2     -0.14  30.0  1
 ZFY  Var_29    H183  C18  C17  S2   -142.34  30.0  1
 ZFY  Var_30    O3    C20  C11  C12   129.08  30.0  1
 ZFY  Var_31    N4    C20  C11  C12   -53.19  30.0  1
 ZFY  Var_32    O1    S2   N6   C16   -31.89  30.0  2
 ZFY  Var_33    O2    S2   N6   C16  -160.88  30.0  2
 ZFY  Var_34    H6    N6   S2   C17   -78.46  30.0  3
 ZFY  Var_35    H131  C13  C11  C12   177.70  30.0  3
 ZFY  Var_36    H132  C13  C11  C12   -61.48  30.0  3
 ZFY  Var_37    H133  C13  C11  C12    59.12  30.0  3
 ZFY  Var_38    H141  C14  C11  C12   178.99  30.0  3
 ZFY  Var_39    H142  C14  C11  C12   -62.48  30.0  3
 ZFY  Var_40    H143  C14  C11  C12    57.71  30.0  3
 ZFY  Var_41    H17   C17  S2   N6    -66.32  30.0  2
 ZFY  Var_42    H17   C17  S2   O1     46.78  30.0  2
 ZFY  Var_43    H17   C17  S2   O2   -179.33  30.0  2
 ZFY  Var_44    O3    C20  C11  C13     6.90  30.0  1
 ZFY  Var_45    N4    C20  C11  C13  -175.37  30.0  1
 ZFY  Var_46    O3    C20  C11  C14  -111.03  30.0  1
 ZFY  Var_47    N4    C20  C11  C14    66.70  30.0  1
 ZFY  Var_48    H141  C14  C11  C13   -60.21  30.0  3
 ZFY  Var_49    H142  C14  C11  C13    58.31  30.0  3
 ZFY  Var_50    H143  C14  C11  C13   178.50  30.0  3
 ZFY  Var_51    H131  C13  C11  C20   -59.86  30.0  3
 ZFY  Var_52    H132  C13  C11  C20    60.96  30.0  3
 ZFY  Var_53    H133  C13  C11  C20  -178.44  30.0  3
 ZFY  Var_54    H141  C14  C11  C20    57.98  30.0  3
 ZFY  Var_55    H142  C14  C11  C20   176.50  30.0  3
 ZFY  Var_56    H143  C14  C11  C20   -63.31  30.0  3
 ZFY  Var_57    H131  C13  C11  C14    57.78  30.0  3
 ZFY  Var_58    H132  C13  C11  C14   178.60  30.0  3
 ZFY  Var_59    H133  C13  C11  C14   -60.81  30.0  3
 ZFY  Var_60    H6    N6   S2   O1    166.26  30.0  3
 ZFY  Var_61    H6    N6   S2   O2     37.26  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
 ZFY  chir_01  C17  C19  C18  S2  both

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
 ZFY  plan-1  C15  0.020
 ZFY  plan-1  C11  0.020
 ZFY  plan-1  C12  0.020
 ZFY  plan-1  C16  0.020
 ZFY  plan-1  N5   0.020
 ZFY  plan-1  N6   0.020
 ZFY  plan-1  S1   0.020
 ZFY  plan-1  H15  0.020
 ZFY  plan-2  N3   0.020
 ZFY  plan-2  C4   0.020
 ZFY  plan-2  C6   0.020
 ZFY  plan-2  C7   0.020
 ZFY  plan-2  C8   0.020
 ZFY  plan-2  C10  0.020
 ZFY  plan-2  C9   0.020
 ZFY  plan-2  N4   0.020
 ZFY  plan-2  H7   0.020
 ZFY  plan-2  H8   0.020
 ZFY  plan-2  H10  0.020
 ZFY  plan-3  N1   0.020
 ZFY  plan-3  C4   0.020
 ZFY  plan-3  C5   0.020
 ZFY  plan-3  C6   0.020
 ZFY  plan-3  C1   0.020
 ZFY  plan-3  C2   0.020
 ZFY  plan-3  C3   0.020
 ZFY  plan-3  N2   0.020
 ZFY  plan-3  H2   0.020
 ZFY  plan-3  H3   0.020
 ZFY  plan-4  C16  0.020
 ZFY  plan-4  N6   0.020
 ZFY  plan-4  S2   0.020
 ZFY  plan-4  H6   0.020
 ZFY  plan-5  C20  0.020
 ZFY  plan-5  C11  0.020
 ZFY  plan-5  C9   0.020
 ZFY  plan-5  N4   0.020
 ZFY  plan-5  O3   0.020
 ZFY  plan-5  H4   0.020

