# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:48:13 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 6-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2
#
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
 H0Y  H0Y  '6-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}pyridine-2-carboxylic acid'  ligand  47  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H0Y
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
 H0Y  O82   O  OC    -1  -0.538  -0.4227   3.1802   0.2524
 H0Y  C28   C  C      0   0.351  -1.5226   3.7341   0.1009
 H0Y  O81   O  O      0  -0.659  -1.7604   4.9565   0.0469
 H0Y  C24   C  C      0   0.130  -2.7431   2.8157  -0.0429
 H0Y  N23   N  N      0  -0.425  -2.5404   1.5080   0.0309
 H0Y  C25   C  C1     0  -0.412  -4.0148   3.3467  -0.2463
 H0Y  C26   C  C1     0  -0.087  -5.0822   2.4746  -0.3835
 H0Y  C27   C  C1     0  -0.404  -4.8589   1.1092  -0.3109
 H0Y  C22   C  C      0   0.347  -3.5570   0.6588  -0.0943
 H0Y  C19   C  CR6    0  -0.028  -3.2151  -0.7818  -0.0054
 H0Y  C20   C  CR16   0  -0.233  -4.1795  -1.7836   0.1412
 H0Y  C21   C  CR16   0  -0.295  -3.8015  -3.1125   0.2202
 H0Y  C16   C  CR6    0   0.073  -2.4630  -3.4947   0.1610
 H0Y  C15   C  CH2    0  -0.546  -2.0573  -4.9375   0.2541
 H0Y  C14   C  CH2    0  -0.469  -0.7920  -5.1978  -0.5488
 H0Y  C13   C  CH2    0  -0.568   0.3430  -4.2963  -0.0790
 H0Y  C18   C  CR16   0  -0.300  -1.8823  -1.1620  -0.0638
 H0Y  C17   C  CR6    0   0.097  -1.4925  -2.4981   0.0171
 H0Y  C12   C  C      0   0.139  -0.0581  -2.8488  -0.0262
 H0Y  N11   N  N      0  -0.243   0.7455  -1.8582   0.0125
 H0Y  N10   N  NH1    0  -0.513   2.0714  -2.0357  -0.0054
 H0Y  C8    C  CR5    0   0.278   2.8486  -0.9256   0.0047
 H0Y  S9    S  S2     0   0.147   4.5985  -1.1085  -0.0356
 H0Y  C4    C  CR56   0  -0.190   4.7244   0.6283   0.0001
 H0Y  C3    C  CR16   0  -0.286   5.8638   1.4177  -0.0081
 H0Y  C2    C  CR16   0  -0.307   5.6984   2.7949   0.0257
 H0Y  N7    N  N      0  -0.379   2.4003   0.2806   0.0415
 H0Y  C5    C  CR56   0   0.464   3.4337   1.1821   0.0407
 H0Y  C6    C  CR16   0  -0.363   3.2877   2.5685   0.0756
 H0Y  C1    C  CR16   0  -0.244   4.4220   3.3609   0.0673
 H0Y  H25   H  H      0   0.242  -4.1572   4.4161  -0.2995
 H0Y  H26   H  H      0   0.284  -6.0827   2.8515  -0.5527
 H0Y  H27   H  H      0   0.215  -5.6821   0.4187  -0.4319
 H0Y  H20   H  HCR6   0   0.247  -5.2320  -1.5394   0.2030
 H0Y  H18   H  HCR6   0   0.249  -1.1262  -0.3972  -0.1685
 H0Y  H21   H  HCR6   0   0.235  -4.5638  -3.8744   0.3309
 H0Y  H151  H  HCH2   0   0.290  -1.8817  -5.2005   1.3035
 H0Y  H152  H  HCH2   0   0.256  -2.8721  -5.5772  -0.0897
 H0Y  H141  H  HCH2   0   0.233  -0.4885  -6.2406  -0.4517
 H0Y  H142  H  HCH2   0   0.272  -0.9883  -5.0199  -1.6093
 H0Y  H131  H  HCH2   0   0.300   0.6683  -4.6051   0.9216
 H0Y  H132  H  HCH2   0   0.195   1.2070  -4.4274  -0.7370
 H0Y  H10   H  HNH1   0   0.397   2.4958  -2.9541  -0.0357
 H0Y  H3    H  HCR6   0   0.270   6.8524   0.9791  -0.0404
 H0Y  H2    H  HCR6   0   0.271   6.5698   3.4359   0.0201
 H0Y  H1    H  HCR6   0   0.277   4.3195   4.4379   0.0931
 H0Y  H6    H  HCR6   0   0.228   2.2934   2.9990   0.1091

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
 H0Y  O82  C28   deloc     1.241  0.020  1.241
 H0Y  C28  O81   deloc     1.246  0.020  1.246
 H0Y  C28  C24   single    1.534  0.020  1.534
 H0Y  C24  N23   aromatic  1.325  0.020  1.325
 H0Y  C24  C25   aromatic  1.393  0.020  1.393
 H0Y  N23  C22   aromatic  1.330  0.020  1.330
 H0Y  C25  C26   aromatic  1.385  0.020  1.385
 H0Y  C26  C27   aromatic  1.385  0.020  1.385
 H0Y  C27  C22   aromatic  1.395  0.020  1.395
 H0Y  C22  C19   single    1.483  0.020  1.483
 H0Y  C19  C20   aromatic  1.398  0.020  1.398
 H0Y  C19  C18   aromatic  1.387  0.020  1.387
 H0Y  C20  C21   aromatic  1.384  0.020  1.384
 H0Y  C21  C16   aromatic  1.393  0.020  1.393
 H0Y  C16  C15   single    1.502  0.020  1.502
 H0Y  C16  C17   aromatic  1.398  0.020  1.398
 H0Y  C15  C14   single    1.521  0.020  1.521
 H0Y  C14  C13   single    1.524  0.020  1.524
 H0Y  C13  C12   single    1.503  0.020  1.503
 H0Y  C18  C17   aromatic  1.394  0.020  1.394
 H0Y  C17  C12   single    1.477  0.020  1.477
 H0Y  C12  N11   double    1.276  0.020  1.276
 H0Y  N11  N10   single    1.338  0.020  1.338
 H0Y  N10  C8    single    1.355  0.020  1.355
 H0Y  C8   S9    aromatic  1.760  0.020  1.760
 H0Y  C8   N7    aromatic  1.287  0.020  1.287
 H0Y  S9   C4    aromatic  1.742  0.020  1.742
 H0Y  C4   C3    aromatic  1.386  0.020  1.386
 H0Y  C4   C5    aromatic  1.405  0.020  1.405
 H0Y  C3   C2    aromatic  1.388  0.020  1.388
 H0Y  C2   C1    aromatic  1.397  0.020  1.397
 H0Y  N7   C5    aromatic  1.371  0.020  1.371
 H0Y  C5   C6    aromatic  1.395  0.020  1.395
 H0Y  C6   C1    aromatic  1.384  0.020  1.384
 H0Y  C25  H25   single    0.930  0.020  1.080
 H0Y  C26  H26   single    0.930  0.020  1.080
 H0Y  C27  H27   single    0.930  0.020  1.080
 H0Y  C20  H20   single    0.930  0.020  1.080
 H0Y  C18  H18   single    0.930  0.020  1.080
 H0Y  C21  H21   single    0.930  0.020  1.080
 H0Y  C15  H151  single    0.970  0.020  1.090
 H0Y  C15  H152  single    0.970  0.020  1.090
 H0Y  C14  H141  single    0.970  0.020  1.090
 H0Y  C14  H142  single    0.970  0.020  1.090
 H0Y  C13  H131  single    0.970  0.020  1.090
 H0Y  C13  H132  single    0.970  0.020  1.090
 H0Y  N10  H10   single    0.860  0.020  1.020
 H0Y  C3   H3    single    0.930  0.020  1.080
 H0Y  C2   H2    single    0.930  0.020  1.080
 H0Y  C1   H1    single    0.930  0.020  1.080
 H0Y  C6   H6    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
 H0Y  C24   C28  O81   115.55  3.000
 H0Y  C24   C28  O82   116.70  3.000
 H0Y  O81   C28  O82   127.75  3.000
 H0Y  C25   C24  N23   121.59  3.000
 H0Y  C25   C24  C28   120.77  3.000
 H0Y  N23   C24  C28   117.64  3.000
 H0Y  C22   N23  C24   120.51  3.000
 H0Y  H25   C25  C26   121.12  3.000
 H0Y  H25   C25  C24   120.33  3.000
 H0Y  C26   C25  C24   118.55  3.000
 H0Y  H26   C26  C27   120.02  3.000
 H0Y  H26   C26  C25   120.56  3.000
 H0Y  C27   C26  C25   119.41  3.000
 H0Y  H27   C27  C22   121.46  3.000
 H0Y  H27   C27  C26   120.06  3.000
 H0Y  C22   C27  C26   118.48  3.000
 H0Y  C19   C22  C27   122.56  3.000
 H0Y  C19   C22  N23   115.98  3.000
 H0Y  C27   C22  N23   121.46  3.000
 H0Y  C18   C19  C20   118.08  3.000
 H0Y  C18   C19  C22   119.02  3.000
 H0Y  C20   C19  C22   122.90  3.000
 H0Y  H20   C20  C21   118.63  3.000
 H0Y  H20   C20  C19   121.00  3.000
 H0Y  C21   C20  C19   120.38  3.000
 H0Y  H21   C21  C16   119.17  3.000
 H0Y  H21   C21  C20   119.27  3.000
 H0Y  C16   C21  C20   121.56  3.000
 H0Y  C17   C16  C15   120.23  3.000
 H0Y  C17   C16  C21   118.40  3.000
 H0Y  C15   C16  C21   121.37  3.000
 H0Y  H152  C15  H151  106.29  3.000
 H0Y  H152  C15  C14   110.76  3.000
 H0Y  H151  C15  C14   109.34  3.000
 H0Y  H152  C15  C16   109.99  3.000
 H0Y  H151  C15  C16   109.47  3.000
 H0Y  C14   C15  C16   110.88  3.000
 H0Y  H142  C14  H141  106.97  3.000
 H0Y  H142  C14  C13   109.67  3.000
 H0Y  H141  C14  C13   109.33  3.000
 H0Y  H142  C14  C15   109.57  3.000
 H0Y  H141  C14  C15   110.38  3.000
 H0Y  C13   C14  C15   110.83  3.000
 H0Y  H132  C13  H131  106.31  3.000
 H0Y  H132  C13  C12   110.33  3.000
 H0Y  H131  C13  C12   108.56  3.000
 H0Y  H132  C13  C14   109.39  3.000
 H0Y  H131  C13  C14   109.61  3.000
 H0Y  C12   C13  C14   112.45  3.000
 H0Y  H18   C18  C17   119.23  3.000
 H0Y  H18   C18  C19   118.85  3.000
 H0Y  C17   C18  C19   121.93  3.000
 H0Y  C12   C17  C18   119.82  3.000
 H0Y  C12   C17  C16   120.51  3.000
 H0Y  C18   C17  C16   119.66  3.000
 H0Y  N11   C12  C17   115.23  3.000
 H0Y  N11   C12  C13   125.49  3.000
 H0Y  C17   C12  C13   119.26  3.000
 H0Y  N10   N11  C12   121.38  3.000
 H0Y  H10   N10  C8    120.20  3.000
 H0Y  H10   N10  N11   122.44  3.000
 H0Y  C8    N10  N11   117.36  3.000
 H0Y  N7    C8   S9    116.38  3.000
 H0Y  N7    C8   N10   124.62  3.000
 H0Y  S9    C8   N10   119.00  3.000
 H0Y  C4    S9   C8     88.15  3.000
 H0Y  C5    C4   C3    122.06  3.000
 H0Y  C5    C4   S9    109.10  3.000
 H0Y  C3    C4   S9    128.84  3.000
 H0Y  H3    C3   C2    120.80  3.000
 H0Y  H3    C3   C4    121.36  3.000
 H0Y  C2    C3   C4    117.85  3.000
 H0Y  H2    C2   C1    119.75  3.000
 H0Y  H2    C2   C3    119.47  3.000
 H0Y  C1    C2   C3    120.78  3.000
 H0Y  C5    N7   C8    110.70  3.000
 H0Y  C6    C5   N7    125.08  3.000
 H0Y  C6    C5   C4    119.26  3.000
 H0Y  N7    C5   C4    115.66  3.000
 H0Y  H6    C6   C1    121.65  3.000
 H0Y  H6    C6   C5    119.45  3.000
 H0Y  C1    C6   C5    118.90  3.000
 H0Y  H1    C1   C6    119.48  3.000
 H0Y  H1    C1   C2    119.37  3.000
 H0Y  C6    C1   C2    121.15  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
 H0Y  CONST_01  C27  C22  N23  C24    0.00   0.0  0
 H0Y  CONST_02  C19  C22  N23  C24  180.00   0.0  0
 H0Y  CONST_03  C27  C26  C25  C24    0.00   0.0  0
 H0Y  CONST_04  C26  C25  C24  N23    0.00   0.0  0
 H0Y  CONST_05  C26  C27  C22  N23    0.00   0.0  0
 H0Y  CONST_06  C20  C19  C22  N23  180.00   0.0  0
 H0Y  CONST_07  C18  C19  C22  N23    0.00   0.0  0
 H0Y  CONST_08  C22  N23  C24  C25    0.00   0.0  0
 H0Y  CONST_09  C22  C27  C26  C25    0.00   0.0  0
 H0Y  CONST_10  C19  C22  C27  C26  180.00   0.0  0
 H0Y  CONST_11  C20  C19  C22  C27    0.00   0.0  0
 H0Y  CONST_12  C18  C19  C22  C27  180.00   0.0  0
 H0Y  CONST_13  C21  C20  C19  C22  180.00   0.0  0
 H0Y  CONST_14  C17  C18  C19  C22  180.00   0.0  0
 H0Y  CONST_15  C16  C21  C20  C19    0.00   0.0  0
 H0Y  CONST_16  C16  C17  C18  C19    0.00   0.0  0
 H0Y  CONST_17  C17  C18  C19  C20    0.00   0.0  0
 H0Y  CONST_18  C17  C16  C21  C20    0.00   0.0  0
 H0Y  CONST_19  C18  C19  C20  C21    0.00   0.0  0
 H0Y  CONST_20  C18  C17  C16  C21    0.00   0.0  0
 H0Y  CONST_21  C3   C4   S9   C8   180.00   0.0  0
 H0Y  CONST_22  C5   C4   S9   C8     0.00   0.0  0
 H0Y  CONST_23  C4   C5   N7   C8     0.00   0.0  0
 H0Y  CONST_24  C6   C5   N7   C8   180.00   0.0  0
 H0Y  CONST_25  C5   N7   C8   S9     0.00   0.0  0
 H0Y  CONST_26  C2   C3   C4   S9   180.00   0.0  0
 H0Y  CONST_27  N7   C5   C4   S9     0.00   0.0  0
 H0Y  CONST_28  C6   C5   C4   S9   180.00   0.0  0
 H0Y  CONST_29  N7   C8   S9   C4     0.00   0.0  0
 H0Y  CONST_30  C1   C2   C3   C4     0.00   0.0  0
 H0Y  CONST_31  C1   C6   C5   C4     0.00   0.0  0
 H0Y  CONST_32  N7   C5   C4   C3   180.00   0.0  0
 H0Y  CONST_33  C6   C5   C4   C3     0.00   0.0  0
 H0Y  CONST_34  C6   C1   C2   C3     0.00   0.0  0
 H0Y  CONST_35  C5   C4   C3   C2     0.00   0.0  0
 H0Y  CONST_36  C5   C6   C1   C2     0.00   0.0  0
 H0Y  CONST_37  C1   C6   C5   N7   180.00   0.0  0
 H0Y  CONST_38  C22  N23  C24  C28  180.00   0.0  0
 H0Y  CONST_39  C26  C25  C24  C28  180.00   0.0  0
 H0Y  CONST_40  C4   S9   C8   N10  180.00   0.0  0
 H0Y  CONST_41  C5   N7   C8   N10  180.00   0.0  0
 H0Y  CONST_42  H26  C26  C25  C24  180.00   0.0  0
 H0Y  CONST_43  H25  C25  C24  N23  180.00   0.0  0
 H0Y  CONST_44  H27  C27  C22  N23  180.00   0.0  0
 H0Y  CONST_45  H20  C20  C19  C22    0.00   0.0  0
 H0Y  CONST_46  H18  C18  C19  C22    0.00   0.0  0
 H0Y  CONST_47  H21  C21  C20  C19  180.00   0.0  0
 H0Y  CONST_48  H3   C3   C4   S9     0.00   0.0  0
 H0Y  CONST_49  H2   C2   C3   C4   180.00   0.0  0
 H0Y  CONST_50  H6   C6   C5   C4   180.00   0.0  0
 H0Y  CONST_51  H1   C1   C2   C3   180.00   0.0  0
 H0Y  CONST_52  C8   N10  N11  C12  180.00   0.0  0
 H0Y  CONST_53  S9   C8   N10  N11  180.00   0.0  0
 H0Y  CONST_54  N7   C8   N10  N11    0.00   0.0  0
 H0Y  CONST_55  H10  N10  C8   S9     0.00   0.0  0
 H0Y  Var_01    C14  C15  C16  C21  148.89  30.0  1
 H0Y  Var_02    C13  C14  C15  C16   57.06  30.0  1
 H0Y  Var_03    C13  C12  C17  C16    7.24  30.0  1
 H0Y  Var_04    C12  C13  C14  C15  -51.21  30.0  1
 H0Y  Var_05    C17  C12  C13  C14   19.41  30.0  1
 H0Y  Var_06    N23  C24  C28  O82    1.29  30.0  2

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
 H0Y  plan-1  C28  0.020
 H0Y  plan-1  C24  0.020
 H0Y  plan-1  N23  0.020
 H0Y  plan-1  C25  0.020
 H0Y  plan-1  C26  0.020
 H0Y  plan-1  C27  0.020
 H0Y  plan-1  C22  0.020
 H0Y  plan-1  C19  0.020
 H0Y  plan-1  H25  0.020
 H0Y  plan-1  H26  0.020
 H0Y  plan-1  H27  0.020
 H0Y  plan-2  N10  0.020
 H0Y  plan-2  C8   0.020
 H0Y  plan-2  S9   0.020
 H0Y  plan-2  C4   0.020
 H0Y  plan-2  C3   0.020
 H0Y  plan-2  C2   0.020
 H0Y  plan-2  N7   0.020
 H0Y  plan-2  C5   0.020
 H0Y  plan-2  C6   0.020
 H0Y  plan-2  C1   0.020
 H0Y  plan-2  H3   0.020
 H0Y  plan-2  H2   0.020
 H0Y  plan-2  H1   0.020
 H0Y  plan-2  H6   0.020
 H0Y  plan-3  C22  0.020
 H0Y  plan-3  C19  0.020
 H0Y  plan-3  C20  0.020
 H0Y  plan-3  C21  0.020
 H0Y  plan-3  C16  0.020
 H0Y  plan-3  C15  0.020
 H0Y  plan-3  C18  0.020
 H0Y  plan-3  C17  0.020
 H0Y  plan-3  C12  0.020
 H0Y  plan-3  H20  0.020
 H0Y  plan-3  H18  0.020
 H0Y  plan-3  H21  0.020
 H0Y  plan-4  N11  0.020
 H0Y  plan-4  N10  0.020
 H0Y  plan-4  C8   0.020
 H0Y  plan-4  H10  0.020
 H0Y  plan-5  O82  0.020
 H0Y  plan-5  C28  0.020
 H0Y  plan-5  O81  0.020
 H0Y  plan-5  C24  0.020

