# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:14:40 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3
#
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
 JAV  JAV  4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide  ligand  45  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JAV
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
 JAV  C16  C  CR6   0  -0.197  -2.9794   0.3523   0.3120
 JAV  C17  C  CR16  0  -0.275  -2.0970   1.3015   0.8082
 JAV  C18  C  CR16  0  -0.231  -2.0839   2.5517   0.2055
 JAV  C19  C  CR16  0  -0.359  -2.9213   2.8400  -0.8587
 JAV  C20  C  CR6   0   0.380  -3.8013   1.8714  -1.3425
 JAV  C21  C  CR16  0  -0.319  -3.8327   0.6126  -0.7498
 JAV  C02  C  CR6   0  -0.077   3.8798  -1.7164  -0.5080
 JAV  C03  C  CR16  0  -0.336   3.9229  -0.3483  -0.2674
 JAV  C04  C  CR6   0   0.115   2.8040   0.3737   0.1472
 JAV  C05  C  CR16  0  -0.324   1.6060  -0.3104   0.3181
 JAV  C06  C  CR6   0  -0.245   1.5228  -1.6801   0.0915
 JAV  C07  C  CR6   0   0.533   2.6638  -2.3531  -0.3121
 JAV  C09  C  C     0   0.534   0.2425  -2.4045   0.3385
 JAV  C23  C  CR6   0   0.087   2.8807   1.8261   0.3976
 JAV  C24  C  CR16  0  -0.309   4.0043   2.3898   1.0029
 JAV  C25  C  CR16  0  -0.239   4.0696   3.7547   1.2426
 JAV  C26  C  CR16  0  -0.263   3.0125   4.5801   0.8829
 JAV  C27  C  CR16  0  -0.241   1.8902   4.0302   0.2772
 JAV  C28  C  CR16  0  -0.310   1.8262   2.6661   0.0356
 JAV  F08  F  F     0  -0.292   2.5881  -3.6668  -0.5555
 JAV  N11  N  NH1   0  -0.515  -0.8203  -1.7755  -0.2377
 JAV  N12  N  NC1   0  -0.557  -2.0907  -2.2233  -0.0272
 JAV  O10  O  O     0  -0.423   0.1556  -3.4165   0.9938
 JAV  O14  O  OS    0  -0.630  -2.2649  -1.2258   2.2677
 JAV  O15  O  OS    0  -0.642  -4.3365  -1.8234   0.9524
 JAV  O22  O  OH1   0  -0.620  -4.6384   2.0948  -2.3657
 JAV  S13  S  S     0   1.380  -2.9968  -1.2722   1.0183
 JAV  H1   H  HCR6  0   0.291  -1.4529   1.0939   1.6508
 JAV  H2   H  HCR6  0   0.279  -1.4158   3.3166   0.5781
 JAV  H3   H  HCR6  0   0.291  -2.8951   3.8244  -1.3113
 JAV  H4   H  HCR6  0   0.296  -4.5222  -0.1351  -1.1212
 JAV  H5   H  HCH3  0   0.257   4.9231  -2.9011  -1.9715
 JAV  H6   H  HCH3  0   0.255   5.9485  -1.8187  -1.0353
 JAV  H7   H  HCH3  0   0.257   5.3297  -3.2984  -0.3091
 JAV  H8   H  HCR6  0   0.267   4.8603   0.1702  -0.4303
 JAV  H9   H  HCR6  0   0.268   0.7334   0.2178   0.6814
 JAV  H10  H  HCR6  0   0.258   4.8286   1.7572   1.3089
 JAV  H11  H  HCR6  0   0.261   4.9471   4.1724   1.7185
 JAV  H12  H  HCR6  0   0.260   3.0634   5.6444   1.0714
 JAV  H13  H  HCR6  0   0.258   1.0655   4.6665  -0.0177
 JAV  H14  H  HCR6  0   0.249   0.9560   2.2571  -0.4637
 JAV  H15  H  HNH1  0   0.429  -0.6728  -1.0361  -0.9123
 JAV  H16  H  HNC1  0   0.432  -2.5825  -2.4965  -0.8731
 JAV  H17  H  HOH1  0   0.482  -4.5503   2.9986  -2.6894
 JAV  C01  C  CH3   0  -0.717   5.0824  -2.4752  -0.9800

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
 JAV  C25  C26  aromatic  1.389  0.020  1.389
 JAV  C25  C24  aromatic  1.387  0.020  1.387
 JAV  C26  C27  aromatic  1.389  0.020  1.389
 JAV  C24  C23  aromatic  1.395  0.020  1.395
 JAV  C27  C28  aromatic  1.387  0.020  1.387
 JAV  C01  C02  single    1.498  0.020  1.498
 JAV  C23  C28  aromatic  1.396  0.020  1.396
 JAV  C23  C04  single    1.476  0.020  1.476
 JAV  C03  C04  aromatic  1.395  0.020  1.395
 JAV  C03  C02  aromatic  1.390  0.020  1.390
 JAV  C04  C05  aromatic  1.390  0.020  1.390
 JAV  C02  C07  aromatic  1.387  0.020  1.387
 JAV  C05  C06  aromatic  1.391  0.020  1.391
 JAV  C07  C06  aromatic  1.385  0.020  1.385
 JAV  C07  F08  single    1.338  0.020  1.338
 JAV  C06  C09  single    1.492  0.020  1.492
 JAV  C09  O10  double    1.209  0.020  1.209
 JAV  C09  N11  single    1.363  0.020  1.363
 JAV  N11  N12  single    1.363  0.020  1.363
 JAV  O14  S13  double    1.449  0.020  1.449
 JAV  C17  C18  aromatic  1.388  0.020  1.388
 JAV  C17  C16  aromatic  1.388  0.020  1.388
 JAV  C18  C19  aromatic  1.384  0.020  1.384
 JAV  N12  S13  single    1.679  0.020  1.679
 JAV  S13  C16  single    1.771  0.020  1.771
 JAV  S13  O15  double    1.450  0.020  1.450
 JAV  C16  C21  aromatic  1.387  0.020  1.387
 JAV  C19  C20  aromatic  1.395  0.020  1.395
 JAV  C21  C20  aromatic  1.392  0.020  1.392
 JAV  C20  O22  single    1.341  0.020  1.341
 JAV  C17  H1   single    0.930  0.020  1.080
 JAV  C18  H2   single    0.930  0.020  1.080
 JAV  C19  H3   single    0.930  0.020  1.080
 JAV  C21  H4   single    0.930  0.020  1.080
 JAV  C01  H5   single    0.970  0.020  1.090
 JAV  C01  H6   single    0.970  0.020  1.090
 JAV  C01  H7   single    0.970  0.020  1.090
 JAV  C03  H8   single    0.930  0.020  1.080
 JAV  C05  H9   single    0.930  0.020  1.080
 JAV  C24  H10  single    0.930  0.020  1.080
 JAV  C25  H11  single    0.930  0.020  1.080
 JAV  C26  H12  single    0.930  0.020  1.080
 JAV  C27  H13  single    0.930  0.020  1.080
 JAV  C28  H14  single    0.930  0.020  1.080
 JAV  N11  H15  single    0.860  0.020  1.020
 JAV  N12  H16  single    0.890  0.020  1.040
 JAV  O22  H17  single    0.850  0.020  0.980

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
 JAV  S13  C16  C21  118.12  3.000
 JAV  C21  C16  C17  122.45  3.000
 JAV  S13  C16  C17  119.40  3.000
 JAV  H1   C17  C18  120.40  3.000
 JAV  H1   C17  C16  121.76  3.000
 JAV  C18  C17  C16  117.83  3.000
 JAV  H2   C18  C19  119.41  3.000
 JAV  H2   C18  C17  119.55  3.000
 JAV  C19  C18  C17  121.04  3.000
 JAV  H3   C19  C20  120.07  3.000
 JAV  H3   C19  C18  119.70  3.000
 JAV  C20  C19  C18  120.23  3.000
 JAV  O22  C20  C21  117.50  3.000
 JAV  O22  C20  C19  122.87  3.000
 JAV  C21  C20  C19  119.63  3.000
 JAV  H4   C21  C20  119.53  3.000
 JAV  H4   C21  C16  121.66  3.000
 JAV  C20  C21  C16  118.81  3.000
 JAV  C07  C02  C03  117.05  3.000
 JAV  C07  C02  C01  121.06  3.000
 JAV  C03  C02  C01  121.88  3.000
 JAV  H8   C03  C04  119.40  3.000
 JAV  H8   C03  C02  118.16  3.000
 JAV  C04  C03  C02  122.42  3.000
 JAV  C23  C04  C05  120.55  3.000
 JAV  C05  C04  C03  118.24  3.000
 JAV  C23  C04  C03  121.21  3.000
 JAV  H9   C05  C06  119.13  3.000
 JAV  H9   C05  C04  119.71  3.000
 JAV  C06  C05  C04  121.08  3.000
 JAV  C09  C06  C07  121.29  3.000
 JAV  C09  C06  C05  120.18  3.000
 JAV  C07  C06  C05  118.47  3.000
 JAV  F08  C07  C06  118.91  3.000
 JAV  F08  C07  C02  118.34  3.000
 JAV  C06  C07  C02  122.73  3.000
 JAV  O10  C09  N11  124.03  3.000
 JAV  N11  C09  C06  112.04  3.000
 JAV  O10  C09  C06  123.92  3.000
 JAV  C28  C23  C24  118.54  3.000
 JAV  C28  C23  C04  120.59  3.000
 JAV  C24  C23  C04  120.87  3.000
 JAV  H10  C24  C25  119.34  3.000
 JAV  H10  C24  C23  119.96  3.000
 JAV  C25  C24  C23  120.69  3.000
 JAV  H11  C25  C26  120.12  3.000
 JAV  H11  C25  C24  119.60  3.000
 JAV  C26  C25  C24  120.28  3.000
 JAV  H12  C26  C27  120.23  3.000
 JAV  H12  C26  C25  120.24  3.000
 JAV  C27  C26  C25  119.53  3.000
 JAV  H13  C27  C28  119.71  3.000
 JAV  H13  C27  C26  120.10  3.000
 JAV  C28  C27  C26  120.18  3.000
 JAV  H14  C28  C27  119.26  3.000
 JAV  H14  C28  C23  119.94  3.000
 JAV  C27  C28  C23  120.79  3.000
 JAV  H15  N11  N12  118.61  3.000
 JAV  H15  N11  C09  120.36  3.000
 JAV  N12  N11  C09  120.65  3.000
 JAV  H16  N12  S13  114.18  3.000
 JAV  H16  N12  N11  114.26  3.000
 JAV  S13  N12  N11  114.39  3.000
 JAV  H17  O22  C20  110.82  3.000
 JAV  O15  S13  O14  121.20  3.000
 JAV  O15  S13  N12  104.77  3.000
 JAV  O14  S13  N12  106.41  3.000
 JAV  O15  S13  C16  109.85  3.000
 JAV  N12  S13  C16  105.42  3.000
 JAV  O14  S13  C16  108.03  3.000
 JAV  H7   C01  H6   107.83  3.000
 JAV  H7   C01  H5   107.32  3.000
 JAV  H6   C01  H5   107.80  3.000
 JAV  H7   C01  C02  111.75  3.000
 JAV  H6   C01  C02  110.44  3.000
 JAV  H5   C01  C02  111.52  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
 JAV  CONST_01  C19  C18  C17  C16     0.00   0.0  0
 JAV  CONST_02  C19  C20  C21  C16     0.00   0.0  0
 JAV  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 JAV  CONST_04  C20  C21  C16  C17     0.00   0.0  0
 JAV  CONST_05  C21  C16  C17  C18     0.00   0.0  0
 JAV  CONST_06  C21  C20  C19  C18     0.00   0.0  0
 JAV  CONST_07  C23  C04  C03  C02   180.00   0.0  0
 JAV  CONST_08  C05  C04  C03  C02     0.00   0.0  0
 JAV  CONST_09  C05  C06  C07  C02     0.00   0.0  0
 JAV  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 JAV  CONST_13  C06  C07  C02  C03     0.00   0.0  0
 JAV  CONST_14  C25  C24  C23  C04   180.00   0.0  0
 JAV  CONST_15  C27  C28  C23  C04   180.00   0.0  0
 JAV  CONST_16  C07  C02  C03  C04     0.00   0.0  0
 JAV  CONST_17  C07  C06  C05  C04     0.00   0.0  0
 JAV  CONST_20  C23  C04  C05  C06   180.00   0.0  0
 JAV  CONST_21  C26  C25  C24  C23     0.00   0.0  0
 JAV  CONST_22  C26  C27  C28  C23     0.00   0.0  0
 JAV  CONST_23  C27  C26  C25  C24     0.00   0.0  0
 JAV  CONST_24  C27  C28  C23  C24     0.00   0.0  0
 JAV  CONST_25  C28  C27  C26  C25     0.00   0.0  0
 JAV  CONST_26  C28  C23  C24  C25     0.00   0.0  0
 JAV  CONST_27  O22  C20  C21  C16   180.00   0.0  0
 JAV  CONST_28  S13  C16  C17  C18   180.00   0.0  0
 JAV  CONST_29  O22  C20  C19  C18   180.00   0.0  0
 JAV  CONST_30  S13  C16  C21  C20   180.00   0.0  0
 JAV  CONST_31  C04  C03  C02  C01   180.00   0.0  0
 JAV  CONST_32  C06  C07  C02  C01   180.00   0.0  0
 JAV  CONST_33  C09  C06  C07  C02   180.00   0.0  0
 JAV  CONST_34  F08  C07  C02  C03   180.00   0.0  0
 JAV  CONST_35  C09  C06  C05  C04   180.00   0.0  0
 JAV  CONST_36  F08  C07  C06  C05   180.00   0.0  0
 JAV  CONST_37  H2   C18  C17  C16   180.00   0.0  0
 JAV  CONST_38  H3   C19  C18  C17   180.00   0.0  0
 JAV  CONST_39  H4   C21  C16  C17   180.00   0.0  0
 JAV  CONST_40  H1   C17  C18  C19   180.00   0.0  0
 JAV  CONST_41  H9   C05  C04  C03   180.00   0.0  0
 JAV  CONST_42  H10  C24  C23  C04     0.00   0.0  0
 JAV  CONST_43  H14  C28  C23  C04     0.00   0.0  0
 JAV  CONST_44  H8   C03  C04  C05   180.00   0.0  0
 JAV  CONST_45  H11  C25  C24  C23   180.00   0.0  0
 JAV  CONST_46  H13  C27  C28  C23   180.00   0.0  0
 JAV  CONST_47  H12  C26  C25  C24   180.00   0.0  0
 JAV  CONST_48  N12  N11  C09  C06   180.00   0.0  0
 JAV  CONST_49  H15  N11  C09  C06     0.00   0.0  0
 JAV  CONST_50  O10  C09  N11  N12     0.00   0.0  0
 JAV  Var_01    O14  S13  C16  C17    14.11  30.0  3
 JAV  Var_02    O10  C09  C06  C05  -129.88  30.0  2
 JAV  Var_03    H5   C01  C02  C03  -116.50  30.0  2
 JAV  Var_04    N11  N12  S13  C16    56.72  30.0  1
 JAV  Var_05    S13  N12  N11  C09   105.44  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
 JAV  plan-1  C16  0.020
 JAV  plan-1  C17  0.020
 JAV  plan-1  C18  0.020
 JAV  plan-1  C19  0.020
 JAV  plan-1  C20  0.020
 JAV  plan-1  C21  0.020
 JAV  plan-1  O22  0.020
 JAV  plan-1  S13  0.020
 JAV  plan-1  H1   0.020
 JAV  plan-1  H2   0.020
 JAV  plan-1  H3   0.020
 JAV  plan-1  H4   0.020
 JAV  plan-2  C02  0.020
 JAV  plan-2  C03  0.020
 JAV  plan-2  C04  0.020
 JAV  plan-2  C05  0.020
 JAV  plan-2  C06  0.020
 JAV  plan-2  C07  0.020
 JAV  plan-2  C09  0.020
 JAV  plan-2  C23  0.020
 JAV  plan-2  F08  0.020
 JAV  plan-2  H8   0.020
 JAV  plan-2  H9   0.020
 JAV  plan-2  C01  0.020
 JAV  plan-3  C04  0.020
 JAV  plan-3  C23  0.020
 JAV  plan-3  C24  0.020
 JAV  plan-3  C25  0.020
 JAV  plan-3  C26  0.020
 JAV  plan-3  C27  0.020
 JAV  plan-3  C28  0.020
 JAV  plan-3  H10  0.020
 JAV  plan-3  H11  0.020
 JAV  plan-3  H12  0.020
 JAV  plan-3  H13  0.020
 JAV  plan-3  H14  0.020
 JAV  plan-4  C06  0.020
 JAV  plan-4  C09  0.020
 JAV  plan-4  N11  0.020
 JAV  plan-4  N12  0.020
 JAV  plan-4  O10  0.020
 JAV  plan-4  H15  0.020

