# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 20:38:22 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3nccn3
#
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
 O9Y  O9Y  2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide  ligand  40  26  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O9Y
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
 O9Y  C21  C  CR6   0  -0.213  -3.1526   0.6511   0.0571
 O9Y  C22  C  CR16  0  -0.230  -3.9361   0.9679  -1.0465
 O9Y  C24  C  CR16  0  -0.231  -2.9100   3.1437  -1.0904
 O9Y  C26  C  CR16  0  -0.244  -2.2546   1.5623   0.5983
 O9Y  C02  C  CR6   0  -0.080   3.7015  -1.4419  -0.2537
 O9Y  C03  C  CR6   0   0.541   2.4720  -2.0764  -0.1529
 O9Y  C05  C  CR6   0  -0.244   1.3040  -1.3982   0.1515
 O9Y  C06  C  CR16  0  -0.332   1.3624  -0.0276   0.3734
 O9Y  C07  C  CR6   0   0.448   2.5797   0.6260   0.2949
 O9Y  C08  C  CR16  0  -0.345   3.7378  -0.0738  -0.0189
 O9Y  C11  C  CR15  0  -0.134   3.3967   3.9361   0.7414
 O9Y  C12  C  CR15  0  -0.133   2.0216   3.9424   1.0039
 O9Y  C14  C  C     0   0.540   0.0049  -2.1198   0.2968
 O9Y  C23  C  CR16  0  -0.240  -3.8104   2.2246  -1.6161
 O9Y  C25  C  CR16  0  -0.234  -2.1343   2.8136   0.0120
 O9Y  N09  N  NR5   0  -0.231   2.6365   2.0126   0.5371
 O9Y  N10  N  N     0  -0.236   3.7526   2.7003   0.4499
 O9Y  N13  N  N     0  -0.235   1.5722   2.7107   0.8663
 O9Y  N16  N  NH1   0  -0.516  -1.0078  -1.4969  -0.3674
 O9Y  N17  N  NC1   0  -0.556  -2.2932  -1.9356  -0.2436
 O9Y  O15  O  O     0  -0.419  -0.1307  -3.1250   0.9532
 O9Y  O19  O  OS    0  -0.631  -2.6233  -0.9587   2.0443
 O9Y  O20  O  OS    0  -0.642  -4.5993  -1.5016   0.5680
 O9Y  S18  S  S     0   1.379  -3.2592  -0.9755   0.7424
 O9Y  H1   H  HCR6  0   0.290  -4.6374   0.2556  -1.4603
 O9Y  H2   H  HCR6  0   0.277  -2.8158   4.1226  -1.5411
 O9Y  H3   H  HCR6  0   0.291  -1.6688   1.3181   1.4740
 O9Y  H4   H  HCH3  0   0.260   4.8572  -2.6620  -1.5963
 O9Y  H5   H  HCH3  0   0.258   5.8064  -1.5549  -0.6091
 O9Y  H6   H  HCH3  0   0.260   5.1263  -3.0144   0.1044
 O9Y  H7   H  HCR6  0   0.297   0.4684   0.5218   0.6304
 O9Y  H8   H  HCR6  0   0.294   4.6843   0.4452  -0.0834
 O9Y  H9   H  HCR5  0   0.291   4.1083   4.7444   0.7527
 O9Y  H10  H  HCR5  0   0.290   1.3724   4.7575   1.2767
 O9Y  H11  H  HCR6  0   0.278  -4.4171   2.4862  -2.4722
 O9Y  H12  H  HCR6  0   0.275  -1.4351   3.5284   0.4232
 O9Y  H13  H  HNH1  0   0.431  -0.8092  -0.7609  -1.0328
 O9Y  H14  H  HNC1  0   0.432  -2.7293  -2.1959  -1.1233
 O9Y  F04  F  F     0  -0.289   2.4153  -3.3904  -0.3900
 O9Y  C01  C  CH3   0  -0.717   4.9380  -2.2101  -0.6070

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
 O9Y  C24  C25  aromatic  1.388  0.020  1.388
 O9Y  C24  C23  aromatic  1.390  0.020  1.390
 O9Y  C25  C26  aromatic  1.387  0.020  1.387
 O9Y  C23  C22  aromatic  1.386  0.020  1.386
 O9Y  C26  C21  aromatic  1.389  0.020  1.389
 O9Y  C22  C21  aromatic  1.390  0.020  1.390
 O9Y  C01  C02  single    1.498  0.020  1.498
 O9Y  C21  S18  single    1.768  0.020  1.768
 O9Y  F04  C03  single    1.336  0.020  1.336
 O9Y  C02  C03  aromatic  1.387  0.020  1.387
 O9Y  C02  C08  aromatic  1.389  0.020  1.389
 O9Y  O19  S18  double    1.449  0.020  1.449
 O9Y  C03  C05  aromatic  1.385  0.020  1.385
 O9Y  S18  O20  double    1.450  0.020  1.450
 O9Y  S18  N17  single    1.681  0.020  1.681
 O9Y  C08  C07  aromatic  1.389  0.020  1.389
 O9Y  N16  N17  single    1.364  0.020  1.364
 O9Y  N16  C14  single    1.362  0.020  1.362
 O9Y  C05  C14  single    1.493  0.020  1.493
 O9Y  C05  C06  aromatic  1.390  0.020  1.390
 O9Y  C14  O15  double    1.208  0.020  1.208
 O9Y  C07  C06  aromatic  1.384  0.020  1.384
 O9Y  C07  N09  single    1.409  0.020  1.409
 O9Y  N10  N09  aromatic  1.314  0.020  1.314
 O9Y  N10  C11  aromatic  1.319  0.020  1.319
 O9Y  N09  N13  aromatic  1.315  0.020  1.315
 O9Y  C11  C12  aromatic  1.400  0.020  1.400
 O9Y  N13  C12  aromatic  1.318  0.020  1.318
 O9Y  C22  H1   single    0.930  0.020  1.080
 O9Y  C24  H2   single    0.930  0.020  1.080
 O9Y  C26  H3   single    0.930  0.020  1.080
 O9Y  C01  H4   single    0.970  0.020  1.090
 O9Y  C01  H5   single    0.970  0.020  1.090
 O9Y  C01  H6   single    0.970  0.020  1.090
 O9Y  C06  H7   single    0.930  0.020  1.080
 O9Y  C08  H8   single    0.930  0.020  1.080
 O9Y  C11  H9   single    0.930  0.020  1.080
 O9Y  C12  H10  single    0.930  0.020  1.080
 O9Y  C23  H11  single    0.930  0.020  1.080
 O9Y  C25  H12  single    0.930  0.020  1.080
 O9Y  N16  H13  single    0.860  0.020  1.020
 O9Y  N17  H14  single    0.890  0.020  1.040

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
 O9Y  S18  C21  C26  119.43  3.000
 O9Y  S18  C21  C22  118.91  3.000
 O9Y  C26  C21  C22  121.61  3.000
 O9Y  H1   C22  C23  119.92  3.000
 O9Y  H1   C22  C21  121.26  3.000
 O9Y  C23  C22  C21  118.82  3.000
 O9Y  H2   C24  C25  119.84  3.000
 O9Y  H2   C24  C23  119.81  3.000
 O9Y  C25  C24  C23  120.35  3.000
 O9Y  H3   C26  C25  119.93  3.000
 O9Y  H3   C26  C21  121.16  3.000
 O9Y  C25  C26  C21  118.89  3.000
 O9Y  C08  C02  C03  117.48  3.000
 O9Y  C08  C02  C01  121.57  3.000
 O9Y  C03  C02  C01  120.94  3.000
 O9Y  F04  C03  C05  119.00  3.000
 O9Y  C05  C03  C02  122.66  3.000
 O9Y  F04  C03  C02  118.32  3.000
 O9Y  C14  C05  C06  119.85  3.000
 O9Y  C06  C05  C03  118.87  3.000
 O9Y  C14  C05  C03  121.24  3.000
 O9Y  H7   C06  C07  120.08  3.000
 O9Y  H7   C06  C05  120.32  3.000
 O9Y  C07  C06  C05  119.58  3.000
 O9Y  N09  C07  C08  120.07  3.000
 O9Y  N09  C07  C06  119.38  3.000
 O9Y  C08  C07  C06  120.55  3.000
 O9Y  H8   C08  C07  120.10  3.000
 O9Y  H8   C08  C02  119.05  3.000
 O9Y  C07  C08  C02  120.85  3.000
 O9Y  H9   C11  N10  121.83  3.000
 O9Y  H9   C11  C12  130.06  3.000
 O9Y  N10  C11  C12  108.11  3.000
 O9Y  H10  C12  N13  121.87  3.000
 O9Y  H10  C12  C11  130.01  3.000
 O9Y  N13  C12  C11  108.12  3.000
 O9Y  O15  C14  N16  124.19  3.000
 O9Y  O15  C14  C05  123.55  3.000
 O9Y  N16  C14  C05  112.24  3.000
 O9Y  H11  C23  C24  120.20  3.000
 O9Y  H11  C23  C22  119.60  3.000
 O9Y  C24  C23  C22  120.20  3.000
 O9Y  H12  C25  C26  119.46  3.000
 O9Y  H12  C25  C24  120.42  3.000
 O9Y  C26  C25  C24  120.12  3.000
 O9Y  N13  N09  N10  115.23  3.000
 O9Y  N13  N09  C07  122.22  3.000
 O9Y  N10  N09  C07  122.55  3.000
 O9Y  N09  N10  C11  104.28  3.000
 O9Y  N09  N13  C12  104.27  3.000
 O9Y  H13  N16  N17  118.59  3.000
 O9Y  H13  N16  C14  120.50  3.000
 O9Y  N17  N16  C14  120.63  3.000
 O9Y  H14  N17  S18  114.05  3.000
 O9Y  H14  N17  N16  114.11  3.000
 O9Y  S18  N17  N16  114.27  3.000
 O9Y  O20  S18  O19  121.19  3.000
 O9Y  O20  S18  N17  104.67  3.000
 O9Y  O19  S18  N17  106.34  3.000
 O9Y  N17  S18  C21  105.27  3.000
 O9Y  O20  S18  C21  110.05  3.000
 O9Y  O19  S18  C21  108.13  3.000
 O9Y  H6   C01  H5   107.92  3.000
 O9Y  H6   C01  H4   107.40  3.000
 O9Y  H5   C01  H4   107.87  3.000
 O9Y  H6   C01  C02  111.53  3.000
 O9Y  H5   C01  C02  110.52  3.000
 O9Y  H4   C01  C02  111.43  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
 O9Y  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 O9Y  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 O9Y  CONST_03  C25  C24  C23  C22     0.00   0.0  0
 O9Y  CONST_04  C25  C26  C21  C22     0.00   0.0  0
 O9Y  CONST_05  C23  C24  C25  C26     0.00   0.0  0
 O9Y  CONST_06  C23  C22  C21  C26     0.00   0.0  0
 O9Y  CONST_07  C06  C05  C03  C02     0.00   0.0  0
 O9Y  CONST_08  C06  C07  C08  C02     0.00   0.0  0
 O9Y  CONST_09  N09  C07  C08  C02   180.00   0.0  0
 O9Y  CONST_10  C07  C08  C02  C03     0.00   0.0  0
 O9Y  CONST_11  C07  C06  C05  C03     0.00   0.0  0
 O9Y  CONST_12  C08  C02  C03  C05     0.00   0.0  0
 O9Y  CONST_13  C08  C07  C06  C05     0.00   0.0  0
 O9Y  CONST_14  N09  C07  C06  C05   180.00   0.0  0
 O9Y  CONST_15  N10  N09  C07  C06   180.00   0.0  0
 O9Y  CONST_16  N13  N09  C07  C06     0.00   0.0  0
 O9Y  CONST_17  C11  N10  N09  C07   180.00   0.0  0
 O9Y  CONST_18  C12  N13  N09  C07   180.00   0.0  0
 O9Y  CONST_19  N10  N09  C07  C08     0.00   0.0  0
 O9Y  CONST_20  N13  N09  C07  C08   180.00   0.0  0
 O9Y  CONST_21  N13  N09  N10  C11     0.00   0.0  0
 O9Y  CONST_22  N09  N13  C12  C11     0.00   0.0  0
 O9Y  CONST_23  N09  N10  C11  C12     0.00   0.0  0
 O9Y  CONST_24  N10  N09  N13  C12     0.00   0.0  0
 O9Y  CONST_25  N13  C12  C11  N10     0.00   0.0  0
 O9Y  CONST_26  C05  C03  C02  C01   180.00   0.0  0
 O9Y  CONST_27  C07  C08  C02  C01   180.00   0.0  0
 O9Y  CONST_28  C14  C05  C03  C02   180.00   0.0  0
 O9Y  CONST_29  F04  C03  C05  C06   180.00   0.0  0
 O9Y  CONST_30  C14  C05  C06  C07   180.00   0.0  0
 O9Y  CONST_31  F04  C03  C02  C08   180.00   0.0  0
 O9Y  CONST_32  S18  C21  C22  C23   180.00   0.0  0
 O9Y  CONST_33  S18  C21  C26  C25   180.00   0.0  0
 O9Y  CONST_34  H12  C25  C26  C21   180.00   0.0  0
 O9Y  CONST_35  H11  C23  C22  C21   180.00   0.0  0
 O9Y  CONST_36  H2   C24  C23  C22   180.00   0.0  0
 O9Y  CONST_37  H3   C26  C21  C22   180.00   0.0  0
 O9Y  CONST_38  H1   C22  C23  C24   180.00   0.0  0
 O9Y  CONST_39  H8   C08  C02  C03   180.00   0.0  0
 O9Y  CONST_40  H7   C06  C05  C03   180.00   0.0  0
 O9Y  CONST_41  H9   C11  N10  N09   180.00   0.0  0
 O9Y  CONST_42  H10  C12  N13  N09   180.00   0.0  0
 O9Y  CONST_43  N17  N16  C14  C05   180.00   0.0  0
 O9Y  CONST_44  H13  N16  C14  C05     0.00   0.0  0
 O9Y  CONST_45  O15  C14  N16  N17     0.00   0.0  0
 O9Y  Var_01    O19  S18  C21  C22  -166.12  30.0  2
 O9Y  Var_02    N16  C14  C05  C03  -133.81  30.0  2
 O9Y  Var_03    H4   C01  C02  C03    61.82  30.0  2
 O9Y  Var_04    N16  N17  S18  C21    55.66  30.0  3
 O9Y  Var_05    S18  N17  N16  C14   104.24  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
 O9Y  plan-1  C07  0.020
 O9Y  plan-1  C11  0.020
 O9Y  plan-1  C12  0.020
 O9Y  plan-1  N09  0.020
 O9Y  plan-1  N10  0.020
 O9Y  plan-1  N13  0.020
 O9Y  plan-1  H9   0.020
 O9Y  plan-1  H10  0.020
 O9Y  plan-2  C21  0.020
 O9Y  plan-2  C22  0.020
 O9Y  plan-2  C24  0.020
 O9Y  plan-2  C26  0.020
 O9Y  plan-2  C23  0.020
 O9Y  plan-2  C25  0.020
 O9Y  plan-2  S18  0.020
 O9Y  plan-2  H1   0.020
 O9Y  plan-2  H2   0.020
 O9Y  plan-2  H3   0.020
 O9Y  plan-2  H11  0.020
 O9Y  plan-2  H12  0.020
 O9Y  plan-3  C02  0.020
 O9Y  plan-3  C03  0.020
 O9Y  plan-3  C05  0.020
 O9Y  plan-3  C06  0.020
 O9Y  plan-3  C07  0.020
 O9Y  plan-3  C08  0.020
 O9Y  plan-3  C14  0.020
 O9Y  plan-3  N09  0.020
 O9Y  plan-3  H7   0.020
 O9Y  plan-3  H8   0.020
 O9Y  plan-3  F04  0.020
 O9Y  plan-3  C01  0.020
 O9Y  plan-4  C05  0.020
 O9Y  plan-4  C14  0.020
 O9Y  plan-4  N16  0.020
 O9Y  plan-4  N17  0.020
 O9Y  plan-4  O15  0.020
 O9Y  plan-4  H13  0.020

