# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 13:30:40 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cncc(n1)c2ccc(nc2)C(=O)NC3(CC3)c4csc(N[S](=O)(=O)C5CC5)n4
#
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
 ZG4  ZG4  "N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide"
  ligand  55  33  .  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_ZG4
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
 ZG4  N1    N  N     0  -0.446  128.5196  147.6851  146.7212
 ZG4  N3    N  N     0  -0.430  125.2451  144.2521  146.7875
 ZG4  C4    C  CR6   0   0.187  127.2127  147.4210  146.8177
 ZG4  C5    C  CH2   0  -0.180  131.1475  148.2303  146.5020
 ZG4  C6    C  CH3   0  -0.685  132.4989  148.8769  146.3190
 ZG4  C7    C  CR6   0  -0.018  126.8311  146.0203  147.0564
 ZG4  C8    C  CR16  0  -0.088  125.6198  145.5035  146.5936
 ZG4  C10   C  CR16  0  -0.283  127.2812  143.8441  147.9530
 ZG4  C13   C  CR5   0   0.394  124.2864  139.5283  145.9965
 ZG4  C15   C  CR5   0   0.296  125.8705  138.7013  144.7198
 ZG4  C17   C  CH2   0  -0.475  126.3248  140.0114  141.5761
 ZG4  C20   C  CH2   0  -0.497  122.3865  140.3843  147.5203
 ZG4  C21   C  CH2   0  -0.458  123.4531  139.8492  148.4134
 ZG4  C1    C  CR6   0   0.465  128.8803  148.9276  146.5127
 ZG4  C11   C  CR16  0  -0.163  127.6780  145.1513  147.7379
 ZG4  C14   C  CR15  0  -0.599  123.5403  138.6246  145.3158
 ZG4  C16   C  CH1   0  -0.453  127.3601  138.9341  141.5212
 ZG4  C18   C  CH2   0  -0.472  127.7734  140.3606  141.6805
 ZG4  C19   C  CT    0   0.099  123.8185  140.4394  147.0763
 ZG4  C2    C  CR16  0  -0.142  127.9277  149.9583  146.3943
 ZG4  C3    C  CR16  0  -0.133  126.2754  148.4368  146.7184
 ZG4  C9    C  CR6   0   0.111  126.0490  143.4371  147.4610
 ZG4  N2    N  N     0  -0.339  126.6470  149.6990  146.5035
 ZG4  N4    N  NH1   0  -0.679  124.4266  141.7273  147.0721
 ZG4  N5    N  N     0  -0.416  125.6087  139.5693  145.6367
 ZG4  N6    N  NC1   0  -0.821  127.1520  138.5575  144.2274
 ZG4  O1    O  O2    0  -0.462  130.1571  149.2599  146.4013
 ZG4  O2    O  O     0  -0.461  126.2459  141.2491  148.3548
 ZG4  O3    O  OS    0  -0.636  126.6494  136.6871  142.6580
 ZG4  O4    O  OS    0  -0.632  129.0088  137.5065  142.9570
 ZG4  S1    S  S2    0   0.233  124.5237  137.7396  144.2097
 ZG4  S2    S  S     0   1.377  127.5929  137.7784  142.8282
 ZG4  H52   H  HCH2  0   0.232  130.9697  147.4704  145.7375
 ZG4  H53   H  HCH2  0   0.232  131.0765  147.7419  147.4769
 ZG4  H62   H  HCH3  0   0.239  133.2726  148.1132  146.3917
 ZG4  H63   H  HCH3  0   0.236  132.5881  149.3512  145.3418
 ZG4  H61   H  HCH3  0   0.236  132.6938  149.6235  147.0887
 ZG4  H8    H  HCR6  0   0.272  124.9362  146.1228  146.0238
 ZG4  H10   H  HCR6  0   0.278  127.9156  143.1545  148.4907
 ZG4  H172  H  HCH2  0   0.291  125.8021  140.2074  140.6499
 ZG4  H203  H  HCH2  0   0.272  121.9279  141.3285  147.7843
 ZG4  H202  H  HCH2  0   0.265  121.7165  139.6909  147.0299
 ZG4  H213  H  HCH2  0   0.263  123.5486  138.7760  148.5144
 ZG4  H212  H  HCH2  0   0.267  123.7140  140.4118  149.2995
 ZG4  H11   H  HCR6  0   0.275  128.6337  145.4988  148.1072
 ZG4  H14   H  HCR5  0   0.301  122.4843  138.4192  145.3876
 ZG4  H16   H  HCH1  0   0.337  127.5420  138.4431  140.5701
 ZG4  H183  H  HCH2  0   0.289  128.2704  140.8116  140.8325
 ZG4  H182  H  HCH2  0   0.281  128.1410  140.6928  142.6434
 ZG4  H2    H  HCR6  0   0.280  128.2368  150.9820  146.2159
 ZG4  H3    H  HCR6  0   0.272  125.2152  148.2491  146.8314
 ZG4  H4    H  HNH1  0   0.405  124.0070  142.4568  146.5128
 ZG4  HN6   H  HNC1  0   0.446  127.8575  139.1385  144.6688
 ZG4  C12   C  C     0   0.553  125.5899  142.0200  147.6758
 ZG4  H173  H  HCH2  0   0.283  125.7140  140.1234  142.4614

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
 ZG4  C17  C18   single    1.494  0.020  1.494
 ZG4  C17  C16   single    1.495  0.020  1.495
 ZG4  C18  C16   single    1.494  0.020  1.494
 ZG4  C16  S2    single    1.760  0.020  1.760
 ZG4  O3   S2    double    1.453  0.020  1.453
 ZG4  S2   O4    double    1.448  0.020  1.448
 ZG4  S2   N6    single    1.661  0.020  1.661
 ZG4  S1   C15   aromatic  1.732  0.020  1.732
 ZG4  S1   C14   aromatic  1.724  0.020  1.724
 ZG4  N6   C15   single    1.380  0.020  1.380
 ZG4  C15  N5    aromatic  1.289  0.020  1.289
 ZG4  C14  C13   aromatic  1.355  0.020  1.355
 ZG4  N5   C13   aromatic  1.371  0.020  1.371
 ZG4  C6   C5    single    1.509  0.020  1.509
 ZG4  C13  C19   single    1.488  0.020  1.488
 ZG4  C5   O1    single    1.432  0.020  1.432
 ZG4  O1   C1    single    1.324  0.020  1.324
 ZG4  C2   C1    aromatic  1.409  0.020  1.409
 ZG4  C2   N2    aromatic  1.311  0.020  1.311
 ZG4  C1   N1    aromatic  1.311  0.020  1.311
 ZG4  N2   C3    aromatic  1.333  0.020  1.333
 ZG4  N1   C4    aromatic  1.337  0.020  1.337
 ZG4  C19  N4    single    1.424  0.020  1.424
 ZG4  C19  C20   single    1.500  0.020  1.500
 ZG4  C19  C21   single    1.507  0.020  1.507
 ZG4  C8   N3    aromatic  1.321  0.020  1.321
 ZG4  C8   C7    aromatic  1.396  0.020  1.396
 ZG4  C4   C3    aromatic  1.386  0.020  1.386
 ZG4  C4   C7    single    1.471  0.020  1.471
 ZG4  N4   C12   single    1.343  0.020  1.343
 ZG4  N3   C9    aromatic  1.328  0.020  1.328
 ZG4  C20  C21   single    1.490  0.020  1.490
 ZG4  C7   C11   aromatic  1.392  0.020  1.392
 ZG4  C9   C12   single    1.505  0.020  1.505
 ZG4  C9   C10   aromatic  1.388  0.020  1.388
 ZG4  C12  O2    double    1.219  0.020  1.219
 ZG4  C11  C10   aromatic  1.383  0.020  1.383
 ZG4  C5   H52   single    0.970  0.020  1.090
 ZG4  C5   H53   single    0.970  0.020  1.090
 ZG4  C6   H62   single    0.970  0.020  1.090
 ZG4  C6   H63   single    0.970  0.020  1.090
 ZG4  C6   H61   single    0.970  0.020  1.090
 ZG4  C8   H8    single    0.930  0.020  1.080
 ZG4  C10  H10   single    0.930  0.020  1.080
 ZG4  C17  H173  single    0.970  0.020  1.090
 ZG4  C17  H172  single    0.970  0.020  1.090
 ZG4  C20  H203  single    0.970  0.020  1.090
 ZG4  C20  H202  single    0.970  0.020  1.090
 ZG4  C21  H213  single    0.970  0.020  1.090
 ZG4  C21  H212  single    0.970  0.020  1.090
 ZG4  C11  H11   single    0.930  0.020  1.080
 ZG4  C14  H14   single    0.930  0.020  1.080
 ZG4  C16  H16   single    0.970  0.020  1.090
 ZG4  C18  H183  single    0.970  0.020  1.090
 ZG4  C18  H182  single    0.970  0.020  1.090
 ZG4  C2   H2    single    0.930  0.020  1.080
 ZG4  C3   H3    single    0.930  0.020  1.080
 ZG4  N4   H4    single    0.860  0.020  1.020
 ZG4  N6   HN6   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
 ZG4  C1    N1   C4    117.90  3.000
 ZG4  C9    N3   C8    118.96  3.000
 ZG4  C3    C4   C7    122.28  3.000
 ZG4  C7    C4   N1    116.96  3.000
 ZG4  C3    C4   N1    120.75  3.000
 ZG4  H53   C5   H52   107.63  3.000
 ZG4  H53   C5   O1    109.82  3.000
 ZG4  H52   C5   O1    109.77  3.000
 ZG4  H53   C5   C6    110.97  3.000
 ZG4  H52   C5   C6    111.03  3.000
 ZG4  O1    C5   C6    107.62  3.000
 ZG4  H61   C6   H63   108.69  3.000
 ZG4  H61   C6   H62   107.82  3.000
 ZG4  H63   C6   H62   107.87  3.000
 ZG4  H61   C6   C5    111.59  3.000
 ZG4  H63   C6   C5    111.62  3.000
 ZG4  H62   C6   C5    109.11  3.000
 ZG4  C11   C7   C8    117.34  3.000
 ZG4  C11   C7   C4    121.07  3.000
 ZG4  C8    C7   C4    121.58  3.000
 ZG4  H8    C8   C7    120.66  3.000
 ZG4  H8    C8   N3    116.07  3.000
 ZG4  C7    C8   N3    123.25  3.000
 ZG4  H10   C10  C9    120.71  3.000
 ZG4  H10   C10  C11   120.82  3.000
 ZG4  C9    C10  C11   118.48  3.000
 ZG4  N5    C13  C19   118.38  3.000
 ZG4  C19   C13  C14   126.84  3.000
 ZG4  N5    C13  C14   114.77  3.000
 ZG4  S1    C15  N6    123.99  3.000
 ZG4  N6    C15  N5    120.82  3.000
 ZG4  S1    C15  N5    115.17  3.000
 ZG4  H172  C17  H173  114.16  3.000
 ZG4  H172  C17  C18   119.10  3.000
 ZG4  H173  C17  C18   117.80  3.000
 ZG4  H172  C17  C16   115.72  3.000
 ZG4  H173  C17  C16   119.72  3.000
 ZG4  C18   C17  C16    59.97  3.000
 ZG4  H202  C20  H203  114.04  3.000
 ZG4  H202  C20  C19   118.72  3.000
 ZG4  H203  C20  C19   116.40  3.000
 ZG4  H202  C20  C21   118.99  3.000
 ZG4  H203  C20  C21   118.05  3.000
 ZG4  C19   C20  C21    60.49  3.000
 ZG4  H212  C21  H213  114.72  3.000
 ZG4  H212  C21  C19   117.70  3.000
 ZG4  H213  C21  C19   116.74  3.000
 ZG4  H212  C21  C20   118.48  3.000
 ZG4  H213  C21  C20   118.37  3.000
 ZG4  C19   C21  C20    60.08  3.000
 ZG4  O1    C1   C2    117.48  3.000
 ZG4  C2    C1   N1    121.40  3.000
 ZG4  O1    C1   N1    121.12  3.000
 ZG4  H11   C11  C10   120.26  3.000
 ZG4  H11   C11  C7    120.28  3.000
 ZG4  C10   C11  C7    119.46  3.000
 ZG4  H14   C14  S1    120.23  3.000
 ZG4  H14   C14  C13   129.25  3.000
 ZG4  S1    C14  C13   110.52  3.000
 ZG4  H16   C16  S2    109.35  3.000
 ZG4  H16   C16  C18   118.62  3.000
 ZG4  S2    C16  C18   120.75  3.000
 ZG4  H16   C16  C17   118.29  3.000
 ZG4  S2    C16  C17   122.51  3.000
 ZG4  C18   C16  C17    59.97  3.000
 ZG4  H182  C18  H183  114.42  3.000
 ZG4  H182  C18  C16   118.80  3.000
 ZG4  H183  C18  C16   116.22  3.000
 ZG4  H182  C18  C17   117.58  3.000
 ZG4  H183  C18  C17   119.23  3.000
 ZG4  C16   C18  C17    60.06  3.000
 ZG4  N4    C19  C21   117.41  3.000
 ZG4  C21   C19  C20    59.43  3.000
 ZG4  N4    C19  C20   116.20  3.000
 ZG4  C21   C19  C13   118.71  3.000
 ZG4  C20   C19  C13   119.50  3.000
 ZG4  N4    C19  C13   114.66  3.000
 ZG4  H2    C2   N2    118.62  3.000
 ZG4  H2    C2   C1    120.79  3.000
 ZG4  N2    C2   C1    120.59  3.000
 ZG4  H3    C3   N2    116.99  3.000
 ZG4  H3    C3   C4    121.86  3.000
 ZG4  N2    C3   C4    121.13  3.000
 ZG4  C12   C9   C10   119.76  3.000
 ZG4  C10   C9   N3    122.49  3.000
 ZG4  C12   C9   N3    117.74  3.000
 ZG4  C3    N2   C2    118.22  3.000
 ZG4  H4    N4   C19   118.50  3.000
 ZG4  H4    N4   C12   116.82  3.000
 ZG4  C19   N4   C12   124.45  3.000
 ZG4  C15   N5   C13   111.25  3.000
 ZG4  HN6   N6   S2    116.76  3.000
 ZG4  HN6   N6   C15   115.50  3.000
 ZG4  S2    N6   C15   126.57  3.000
 ZG4  C1    O1   C5    118.72  3.000
 ZG4  C14   S1   C15    88.25  3.000
 ZG4  O4    S2   O3    120.31  3.000
 ZG4  O4    S2   N6    105.83  3.000
 ZG4  O3    S2   N6    106.18  3.000
 ZG4  N6    S2   C16   106.40  3.000
 ZG4  O4    S2   C16   108.59  3.000
 ZG4  O3    S2   C16   108.68  3.000
 ZG4  O2    C12  N4    125.36  3.000
 ZG4  O2    C12  C9    120.72  3.000
 ZG4  N4    C12  C9    113.91  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
 ZG4  CONST_01  N2    C2   C1   N1      0.00   0.0  0
 ZG4  CONST_02  N2    C3   C4   N1      0.00   0.0  0
 ZG4  CONST_05  C4    C7   C8   N3    180.00   0.0  0
 ZG4  CONST_06  C11   C7   C8   N3      0.00   0.0  0
 ZG4  CONST_07  C11   C10  C9   N3      0.00   0.0  0
 ZG4  CONST_08  C2    C1   N1   C4      0.00   0.0  0
 ZG4  CONST_09  C2    N2   C3   C4      0.00   0.0  0
 ZG4  CONST_10  C10   C11  C7   C4    180.00   0.0  0
 ZG4  CONST_11  C9    N3   C8   C7      0.00   0.0  0
 ZG4  CONST_12  C1    N1   C4   C7    180.00   0.0  0
 ZG4  CONST_13  N2    C3   C4   C7    180.00   0.0  0
 ZG4  CONST_14  C9    C10  C11  C7      0.00   0.0  0
 ZG4  CONST_15  C10   C9   N3   C8      0.00   0.0  0
 ZG4  CONST_17  C10   C11  C7   C8      0.00   0.0  0
 ZG4  CONST_18  C15   S1   C14  C13     0.00   0.0  0
 ZG4  CONST_19  S1    C15  N5   C13     0.00   0.0  0
 ZG4  CONST_20  C14   C13  N5   C15     0.00   0.0  0
 ZG4  CONST_21  C3    N2   C2   C1      0.00   0.0  0
 ZG4  CONST_22  C3    C4   N1   C1      0.00   0.0  0
 ZG4  CONST_24  N5    C15  S1   C14     0.00   0.0  0
 ZG4  CONST_25  S1    C14  C13  N5      0.00   0.0  0
 ZG4  CONST_26  C19   C13  N5   C15   180.00   0.0  0
 ZG4  CONST_27  S1    C14  C13  C19   180.00   0.0  0
 ZG4  CONST_28  O1    C1   N1   C4    180.00   0.0  0
 ZG4  CONST_29  C12   C9   N3   C8    180.00   0.0  0
 ZG4  CONST_30  N6    C15  N5   C13   180.00   0.0  0
 ZG4  CONST_31  C12   C9   C10  C11   180.00   0.0  0
 ZG4  CONST_32  N6    C15  S1   C14   180.00   0.0  0
 ZG4  CONST_33  O1    C1   C2   N2    180.00   0.0  0
 ZG4  CONST_34  H2    C2   C1   N1    180.00   0.0  0
 ZG4  CONST_35  H3    C3   C4   N1    180.00   0.0  0
 ZG4  CONST_36  H10   C10  C9   N3    180.00   0.0  0
 ZG4  CONST_37  H8    C8   C7   C4      0.00   0.0  0
 ZG4  CONST_38  H11   C11  C7   C4      0.00   0.0  0
 ZG4  CONST_39  H3    C3   C4   C7      0.00   0.0  0
 ZG4  CONST_40  H10   C10  C11  C7    180.00   0.0  0
 ZG4  CONST_41  H11   C11  C7   C8    180.00   0.0  0
 ZG4  CONST_42  H14   C14  S1   C15   180.00   0.0  0
 ZG4  CONST_43  H8    C8   C7   C11   180.00   0.0  0
 ZG4  CONST_44  H14   C14  C13  C19     0.00   0.0  0
 ZG4  CONST_45  H3    C3   N2   C2    180.00   0.0  0
 ZG4  CONST_46  H2    C2   N2   C3    180.00   0.0  0
 ZG4  CONST_47  H8    C8   N3   C9    180.00   0.0  0
 ZG4  CONST_48  H11   C11  C10  C9    180.00   0.0  0
 ZG4  CONST_49  H14   C14  C13  N5    180.00   0.0  0
 ZG4  CONST_50  C9    C12  N4   C19   180.00   0.0  0
 ZG4  CONST_53  HN6   N6   C15  N5      0.00   0.0  0
 ZG4  CONST_54  HN6   N6   C15  S1    180.00   0.0  0
 ZG4  CONST_55  O2    C12  N4   C19     0.00   0.0  0
 ZG4  CONST_56  H4    N4   C12  C9      0.00   0.0  0
 ZG4  CONST_57  H4    N4   C12  O2    180.00   0.0  0
 ZG4  Var_01    C21   C20  C19  C13   107.87  30.0  1
 ZG4  Var_02    C14   C13  C19  C20     1.15  30.0  2
 ZG4  Var_03    N5    C13  C19  C20  -178.05  30.0  2
 ZG4  Var_04    C14   C13  C19  C21    70.27  30.0  2
 ZG4  Var_05    N5    C13  C19  C21  -108.92  30.0  2
 ZG4  Var_06    S2    C16  C18  C17  -112.24  30.0  1
 ZG4  Var_07    N4    C19  C21  C20   105.74  30.0  1
 ZG4  Var_08    N4    C19  C13  C14  -143.73  30.0  2
 ZG4  Var_09    N5    C13  C19  N4     37.08  30.0  2
 ZG4  Var_10    H203  C20  C19  C13  -143.32  30.0  1
 ZG4  Var_11    H202  C20  C19  C13    -1.10  30.0  1
 ZG4  Var_12    H213  C21  C19  C13    -0.28  30.0  1
 ZG4  Var_13    H212  C21  C19  C13   142.21  30.0  1
 ZG4  Var_14    H16   C16  C18  C17   107.96  30.0  1
 ZG4  Var_15    H183  C18  C16  C17  -110.15  30.0  1
 ZG4  Var_16    H182  C18  C16  C17   107.05  30.0  1
 ZG4  Var_17    H213  C21  C19  C20   108.90  30.0  1
 ZG4  Var_18    H212  C21  C19  C20  -108.61  30.0  1
 ZG4  Var_19    H203  C20  C19  C21   108.81  30.0  1
 ZG4  Var_20    H202  C20  C19  C21  -108.97  30.0  1
 ZG4  Var_21    H173  C17  C18  C16   110.04  30.0  1
 ZG4  Var_22    H172  C17  C18  C16  -104.59  30.0  1
 ZG4  Var_23    C5    O1   C1   N1      0.51  30.0  2
 ZG4  Var_24    N4    C12  C9   N3      3.90  30.0  2
 ZG4  Var_25    O2    C12  C9   N3   -175.52  30.0  2
 ZG4  Var_26    C2    C1   O1   C5   -179.29  30.0  2
 ZG4  Var_27    N4    C12  C9   C10  -175.56  30.0  2
 ZG4  Var_28    O2    C12  C9   C10     5.02  30.0  2
 ZG4  Var_29    C12   N4   C19  C13   -86.27  30.0  3
 ZG4  Var_30    C16   S2   N6   C15    82.95  30.0  1
 ZG4  Var_31    O3    S2   C16  C17    84.52  30.0  3
 ZG4  Var_32    O4    S2   C16  C17  -142.97  30.0  3
 ZG4  Var_33    N6    S2   C16  C17   -29.45  30.0  3
 ZG4  Var_34    C12   N4   C19  C20   127.66  30.0  3
 ZG4  Var_35    C12   N4   C19  C21    60.19  30.0  3
 ZG4  Var_36    O3    S2   C16  C18   156.38  30.0  3
 ZG4  Var_37    O4    S2   C16  C18   -71.11  30.0  3
 ZG4  Var_38    N6    S2   C16  C18    42.41  30.0  3
 ZG4  Var_39    H4    N4   C19  C13    87.98  30.0  3
 ZG4  Var_40    H4    N4   C19  C20   -58.10  30.0  3
 ZG4  Var_41    H4    N4   C19  C21  -125.56  30.0  3
 ZG4  Var_42    H203  C20  C19  N4      1.03  30.0  1
 ZG4  Var_43    H202  C20  C19  N4    143.26  30.0  1
 ZG4  Var_44    H213  C21  C19  N4   -145.36  30.0  1
 ZG4  Var_45    H212  C21  C19  N4     -2.87  30.0  1
 ZG4  Var_46    H173  C17  C16  S2      2.51  30.0  1
 ZG4  Var_47    H172  C17  C16  S2   -140.43  30.0  1
 ZG4  Var_48    H183  C18  C16  S2    137.61  30.0  1
 ZG4  Var_49    H182  C18  C16  S2     -5.19  30.0  1
 ZG4  Var_50    C1    O1   C5   C6    179.12  30.0  3
 ZG4  Var_51    O3    S2   N6   C15   -32.72  30.0  1
 ZG4  Var_52    O4    S2   N6   C15  -161.66  30.0  1
 ZG4  Var_53    H52   C5   O1   C1     58.17  30.0  1
 ZG4  Var_54    H53   C5   O1   C1    -59.97  30.0  1
 ZG4  Var_55    HN6   N6   S2   C16   -84.09  30.0  3
 ZG4  Var_56    H16   C16  S2   N6   -174.49  30.0  2
 ZG4  Var_57    H16   C16  S2   O3    -60.52  30.0  2
 ZG4  Var_58    H16   C16  S2   O4     71.99  30.0  2
 ZG4  Var_59    H62   C6   C5   O1    179.98  30.0  3
 ZG4  Var_60    H63   C6   C5   O1    -60.90  30.0  3
 ZG4  Var_61    H61   C6   C5   O1     60.94  30.0  3
 ZG4  Var_62    HN6   N6   S2   O3    160.25  30.0  3
 ZG4  Var_63    HN6   N6   S2   O4     31.31  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
 ZG4  chir_01  C16  C17  C18  S2   both
 ZG4  chir_02  C19  N4   C20  C21  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
 ZG4  plan-1  C15  0.020
 ZG4  plan-1  N6   0.020
 ZG4  plan-1  S2   0.020
 ZG4  plan-1  HN6  0.020
 ZG4  plan-2  C13  0.020
 ZG4  plan-2  C15  0.020
 ZG4  plan-2  C14  0.020
 ZG4  plan-2  C19  0.020
 ZG4  plan-2  N5   0.020
 ZG4  plan-2  N6   0.020
 ZG4  plan-2  S1   0.020
 ZG4  plan-2  H14  0.020
 ZG4  plan-3  N3   0.020
 ZG4  plan-3  C4   0.020
 ZG4  plan-3  C7   0.020
 ZG4  plan-3  C8   0.020
 ZG4  plan-3  C10  0.020
 ZG4  plan-3  C11  0.020
 ZG4  plan-3  C9   0.020
 ZG4  plan-3  H8   0.020
 ZG4  plan-3  H10  0.020
 ZG4  plan-3  H11  0.020
 ZG4  plan-3  C12  0.020
 ZG4  plan-4  N1   0.020
 ZG4  plan-4  C4   0.020
 ZG4  plan-4  C7   0.020
 ZG4  plan-4  C1   0.020
 ZG4  plan-4  C2   0.020
 ZG4  plan-4  C3   0.020
 ZG4  plan-4  N2   0.020
 ZG4  plan-4  O1   0.020
 ZG4  plan-4  H2   0.020
 ZG4  plan-4  H3   0.020
 ZG4  plan-5  C19  0.020
 ZG4  plan-5  C9   0.020
 ZG4  plan-5  N4   0.020
 ZG4  plan-5  O2   0.020
 ZG4  plan-5  H4   0.020
 ZG4  plan-5  C12  0.020

