# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:37:33 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F
#
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
 S58  S58  4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide  ligand  37  26  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S58
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
 S58  C1    C   CR15  0  -0.533   1.3997  -0.0615  -2.9902
 S58  C2    C   CR5   0   0.455   0.9334  -0.0220  -1.6983
 S58  C3    C   CR5   0  -0.001   0.2402  -0.0449  -3.7765
 S58  C4    C   CT    0   1.075   0.1654  -0.0517  -5.2586
 S58  C5    C   CR6   0   0.318  -1.3797  -0.0446  -0.7500
 S58  C6    C   CR16  0  -0.235  -2.4562   0.8316  -0.7842
 S58  C7    C   CR16  0  -0.204  -3.3993   0.7926   0.2260
 S58  C8    C   CR6   0  -0.188  -3.2474  -0.1160   1.2641
 S58  C9    C   CR16  0  -0.210  -2.1716  -0.9885   1.3029
 S58  C10   C   CR16  0  -0.230  -1.2367  -0.9600   0.2820
 S58  C11   C   CR6   0   0.034   1.6844   0.0611  -0.4460
 S58  C12   C   CR16  0  -0.262   2.7905  -0.7624  -0.2543
 S58  C13   C   CR16  0  -0.190   3.5444  -0.6825   0.9053
 S58  C14   C   CR6   0  -0.112   3.1848   0.2306   1.8849
 S58  C15   C   CR16  0  -0.188   2.0892   1.0649   1.7123
 S58  C16   C   CR16  0  -0.252   1.3469   0.9787   0.5474
 S58  N1    N   NR5   0  -0.459  -0.4263  -0.0009  -1.7926
 S58  N2    N   N     0  -0.263  -0.8521  -0.0087  -3.0489
 S58  N3    N   NC2   0  -0.864  -5.6311  -1.1305   1.8988
 S58  O1    O   OS    0  -0.649  -5.0516   1.1501   2.6911
 S58  O2    O   OS    0  -0.638  -3.8451  -0.8235   3.6968
 S58  BR1   BR  BR    0  -0.023   4.2006   0.3458   3.4662
 S58  F1    F   F     0  -0.305  -1.0907  -0.0558  -5.7007
 S58  F2    F   F     0  -0.319   0.7751   1.0215  -5.7839
 S58  F3    F   F     0  -0.315   0.7828  -1.1198  -5.7799
 S58  S1    S   S     0   1.366  -4.4619  -0.1704   2.5549
 S58  H1    H   HCR5  0   0.273   2.4280  -0.0538  -3.3109
 S58  H6    H   HCR6  0   0.270  -2.5545   1.5462  -1.5888
 S58  H7    H   HCR6  0   0.272  -4.2343   1.4781   0.1984
 S58  H9    H   HCR6  0   0.274  -2.0534  -1.7008   2.1063
 S58  H10   H   HCR6  0   0.279  -0.4106  -1.6565   0.2941
 S58  H12   H   HCR6  0   0.248   3.0651  -1.4861  -1.0100
 S58  H13   H   HCR6  0   0.262   4.3960  -1.3359   1.0320
 S58  H15   H   HCR6  0   0.263   1.8112   1.7858   2.4681
 S58  H16   H   HCR6  0   0.257   0.5110   1.6529   0.4173
 S58  HN31  H   HNC2  0   0.401  -6.5660  -0.7680   2.0280
 S58  HN32  H   HNC2  0   0.395  -5.5684  -2.1079   2.1489

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
 S58  C1   C2    aromatic  1.374  0.020  1.374
 S58  C1   C3    aromatic  1.401  0.020  1.401
 S58  C1   H1    single    0.930  0.020  1.080
 S58  C2   C11   single    1.463  0.020  1.463
 S58  C2   N1    aromatic  1.363  0.020  1.363
 S58  C3   C4    single    1.484  0.020  1.484
 S58  C3   N2    aromatic  1.313  0.020  1.313
 S58  C4   F1    single    1.332  0.020  1.332
 S58  C4   F2    single    1.341  0.020  1.341
 S58  C4   F3    single    1.339  0.020  1.339
 S58  C5   C6    aromatic  1.388  0.020  1.388
 S58  C5   C10   aromatic  1.387  0.020  1.387
 S58  C5   N1    single    1.414  0.020  1.414
 S58  C6   C7    aromatic  1.383  0.020  1.383
 S58  C6   H6    single    0.930  0.020  1.080
 S58  C7   C8    aromatic  1.388  0.020  1.388
 S58  C7   H7    single    0.930  0.020  1.080
 S58  C8   C9    aromatic  1.386  0.020  1.386
 S58  C8   S1    single    1.773  0.020  1.773
 S58  C9   C10   aromatic  1.385  0.020  1.385
 S58  C9   H9    single    0.930  0.020  1.080
 S58  C10  H10   single    0.930  0.020  1.080
 S58  C11  C12   aromatic  1.392  0.020  1.392
 S58  C11  C16   aromatic  1.394  0.020  1.394
 S58  C12  C13   aromatic  1.385  0.020  1.385
 S58  C12  H12   single    0.930  0.020  1.080
 S58  C13  C14   aromatic  1.387  0.020  1.387
 S58  C13  H13   single    0.930  0.020  1.080
 S58  C14  C15   aromatic  1.388  0.020  1.388
 S58  C14  BR1   single    1.883  0.020  1.883
 S58  C15  C16   aromatic  1.384  0.020  1.384
 S58  C15  H15   single    0.930  0.020  1.080
 S58  C16  H16   single    0.930  0.020  1.080
 S58  N1   N2    aromatic  1.327  0.020  1.327
 S58  N3   S1    single    1.649  0.020  1.649
 S58  N3   HN31  single    0.890  0.020  1.040
 S58  N3   HN32  single    0.890  0.020  1.040
 S58  O1   S1    double    1.453  0.020  1.453
 S58  O2   S1    double    1.453  0.020  1.453

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
 S58  H1    C1   C3    128.52  3.000
 S58  H1    C1   C2    127.13  3.000
 S58  C3    C1   C2    104.27  3.000
 S58  N1    C2   C11   124.79  3.000
 S58  N1    C2   C1    105.90  3.000
 S58  C11   C2   C1    129.23  3.000
 S58  N2    C3   C4    120.77  3.000
 S58  N2    C3   C1    112.20  3.000
 S58  C4    C3   C1    127.03  3.000
 S58  F3    C4   F2    106.02  3.000
 S58  F3    C4   F1    107.64  3.000
 S58  F2    C4   F1    107.53  3.000
 S58  F3    C4   C3    111.66  3.000
 S58  F2    C4   C3    111.38  3.000
 S58  F1    C4   C3    112.28  3.000
 S58  N1    C5   C10   119.98  3.000
 S58  N1    C5   C6    119.03  3.000
 S58  C10   C5   C6    120.99  3.000
 S58  H6    C6   C7    120.04  3.000
 S58  H6    C6   C5    120.42  3.000
 S58  C7    C6   C5    119.54  3.000
 S58  H7    C7   C8    121.26  3.000
 S58  H7    C7   C6    119.37  3.000
 S58  C8    C7   C6    119.36  3.000
 S58  S1    C8   C9    119.48  3.000
 S58  S1    C8   C7    119.32  3.000
 S58  C9    C8   C7    121.20  3.000
 S58  H9    C9   C10   119.22  3.000
 S58  H9    C9   C8    121.39  3.000
 S58  C10   C9   C8    119.38  3.000
 S58  H10   C10  C9    119.65  3.000
 S58  H10   C10  C5    120.84  3.000
 S58  C9    C10  C5    119.51  3.000
 S58  C16   C11  C12   118.92  3.000
 S58  C16   C11  C2    121.55  3.000
 S58  C12   C11  C2    119.49  3.000
 S58  H12   C12  C13   119.02  3.000
 S58  H12   C12  C11   120.08  3.000
 S58  C13   C12  C11   120.90  3.000
 S58  H13   C13  C14   121.31  3.000
 S58  H13   C13  C12   119.47  3.000
 S58  C14   C13  C12   119.22  3.000
 S58  BR1   C14  C15   119.57  3.000
 S58  BR1   C14  C13   119.58  3.000
 S58  C15   C14  C13   120.85  3.000
 S58  H15   C15  C16   119.49  3.000
 S58  H15   C15  C14   121.13  3.000
 S58  C16   C15  C14   119.38  3.000
 S58  H16   C16  C15   118.48  3.000
 S58  H16   C16  C11   120.78  3.000
 S58  C15   C16  C11   120.73  3.000
 S58  N2    N1   C5    118.81  3.000
 S58  N2    N1   C2    112.68  3.000
 S58  C5    N1   C2    128.41  3.000
 S58  N1    N2   C3    104.95  3.000
 S58  HN32  N3   HN31  111.86  3.000
 S58  HN32  N3   S1    114.87  3.000
 S58  HN31  N3   S1    113.33  3.000
 S58  O2    S1   O1    120.48  3.000
 S58  O2    S1   N3    110.61  3.000
 S58  O1    S1   N3    106.19  3.000
 S58  O2    S1   C8    107.17  3.000
 S58  O1    S1   C8    108.57  3.000
 S58  N3    S1   C8    102.35  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
 S58  CONST_03  C5    N1   C2   C1    180.00   0.0  0
 S58  CONST_04  N2    N1   C2   C1      0.00   0.0  0
 S58  CONST_05  N1    N2   C3   C1      0.00   0.0  0
 S58  CONST_06  N2    C3   C1   C2      0.00   0.0  0
 S58  CONST_07  C13   C12  C11  C2    180.00   0.0  0
 S58  CONST_08  C15   C16  C11  C2    180.00   0.0  0
 S58  CONST_11  C3    N2   N1   C2      0.00   0.0  0
 S58  CONST_12  C11   C2   C1   C3    180.00   0.0  0
 S58  CONST_13  N1    C2   C1   C3      0.00   0.0  0
 S58  CONST_14  C5    N1   N2   C3    180.00   0.0  0
 S58  CONST_15  C8    C7   C6   C5      0.00   0.0  0
 S58  CONST_16  C8    C9   C10  C5      0.00   0.0  0
 S58  CONST_17  C11   C2   N1   C5      0.00   0.0  0
 S58  CONST_18  C9    C10  C5   C6      0.00   0.0  0
 S58  CONST_20  C9    C8   C7   C6      0.00   0.0  0
 S58  CONST_21  C10   C5   C6   C7      0.00   0.0  0
 S58  CONST_22  N1    C5   C6   C7    180.00   0.0  0
 S58  CONST_23  C10   C9   C8   C7      0.00   0.0  0
 S58  CONST_24  N1    C5   C10  C9    180.00   0.0  0
 S58  CONST_26  N2    N1   C2   C11   180.00   0.0  0
 S58  CONST_27  C14   C13  C12  C11     0.00   0.0  0
 S58  CONST_28  C14   C15  C16  C11     0.00   0.0  0
 S58  CONST_30  C15   C16  C11  C12     0.00   0.0  0
 S58  CONST_31  C15   C14  C13  C12     0.00   0.0  0
 S58  CONST_32  C16   C11  C12  C13     0.00   0.0  0
 S58  CONST_33  C16   C15  C14  C13     0.00   0.0  0
 S58  CONST_35  C4    C3   C1   C2    180.00   0.0  0
 S58  CONST_36  N1    N2   C3   C4    180.00   0.0  0
 S58  CONST_37  S1    C8   C7   C6    180.00   0.0  0
 S58  CONST_38  S1    C8   C9   C10   180.00   0.0  0
 S58  CONST_39  BR1   C14  C13  C12   180.00   0.0  0
 S58  CONST_40  BR1   C14  C15  C16   180.00   0.0  0
 S58  CONST_41  H12   C12  C11  C2      0.00   0.0  0
 S58  CONST_42  H16   C16  C11  C2      0.00   0.0  0
 S58  CONST_43  H7    C7   C6   C5    180.00   0.0  0
 S58  CONST_44  H9    C9   C10  C5    180.00   0.0  0
 S58  CONST_45  H10   C10  C5   C6    180.00   0.0  0
 S58  CONST_46  H6    C6   C7   C8    180.00   0.0  0
 S58  CONST_47  H1    C1   C2   C11     0.00   0.0  0
 S58  CONST_48  H13   C13  C12  C11   180.00   0.0  0
 S58  CONST_49  H15   C15  C16  C11   180.00   0.0  0
 S58  Var_01    F1    C4   C3   C1    178.87  30.0  2
 S58  Var_02    N3    S1   C8   C7     83.34  30.0  2
 S58  Var_03    HN31  N3   S1   C8   -134.68  30.0  3

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
 S58  plan-1  C1   0.020
 S58  plan-1  C2   0.020
 S58  plan-1  C3   0.020
 S58  plan-1  C4   0.020
 S58  plan-1  C5   0.020
 S58  plan-1  C11  0.020
 S58  plan-1  N1   0.020
 S58  plan-1  N2   0.020
 S58  plan-1  H1   0.020
 S58  plan-2  C5   0.020
 S58  plan-2  C6   0.020
 S58  plan-2  C7   0.020
 S58  plan-2  C8   0.020
 S58  plan-2  C9   0.020
 S58  plan-2  C10  0.020
 S58  plan-2  N1   0.020
 S58  plan-2  S1   0.020
 S58  plan-2  H6   0.020
 S58  plan-2  H7   0.020
 S58  plan-2  H9   0.020
 S58  plan-2  H10  0.020
 S58  plan-3  C2   0.020
 S58  plan-3  C11  0.020
 S58  plan-3  C12  0.020
 S58  plan-3  C13  0.020
 S58  plan-3  C14  0.020
 S58  plan-3  C15  0.020
 S58  plan-3  C16  0.020
 S58  plan-3  BR1  0.020
 S58  plan-3  H12  0.020
 S58  plan-3  H13  0.020
 S58  plan-3  H15  0.020
 S58  plan-3  H16  0.020

