# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 01:59:15 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
#
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
 6FF  6FF  5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide  ligand  48  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6FF
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
 6FF  C1   C  CR6   0   0.426  -1.2618   2.9399   0.1510
 6FF  C2   C  CR16  0  -0.439  -0.1311   3.5383   0.6811
 6FF  C3   C  CR6   0   0.387   1.0914   2.8781   0.7097
 6FF  C9   C  CR5   0   0.566   2.4822   0.8794   0.2457
 6FF  C12  C  CR5   0   0.656   4.1060  -0.6657   0.2408
 6FF  C14  C  CR6   0   0.055   1.8198  -1.5469   0.2144
 6FF  C15  C  CR6   0   0.554   1.6147  -2.3255  -0.9144
 6FF  C16  C  CR16  0  -0.413   0.7368  -3.3903  -0.9054
 6FF  C19  C  CR16  0  -0.229   1.1473  -1.8578   1.3878
 6FF  C27  C  CH3   0  -0.672  -3.5642  -3.1332   1.6667
 6FF  C4   C  CR6   0  -0.104   1.1921   1.5516   0.2218
 6FF  C5   C  CR16  0  -0.268   0.0519   0.9604  -0.3053
 6FF  C6   C  CR6   0  -0.321  -1.1619   1.6225  -0.3363
 6FF  O7   O  OH1   0  -0.615  -2.3842   3.6580   0.1221
 6FF  O8   O  OH1   0  -0.612   2.1268   3.5524   1.1932
 6FF  N10  N  N     0  -0.359   3.5973   1.5268   0.3593
 6FF  N11  N  NR15  0  -0.498   4.5758   0.5967   0.3616
 6FF  N13  N  NR5   0  -0.662   2.7272  -0.4688   0.1675
 6FF  C17  C  CR16  0  -0.221   0.0591  -3.6836   0.2693
 6FF  C18  C  CR16  0  -0.276   0.2644  -2.9247   1.4147
 6FF  O20  O  O     0  -0.483   4.6949  -1.7255   0.2119
 6FF  S21  S  S     0   1.374  -2.5744   0.8198  -1.0119
 6FF  O22  O  OS    0  -0.670  -3.3291   1.8377  -1.7507
 6FF  O23  O  OS    0  -0.624  -2.1148  -0.3624  -1.7221
 6FF  N24  N  N     0  -0.572  -3.4897   0.4418   0.2938
 6FF  C25  C  CH2   0  -0.299  -3.1062  -0.7220   1.0921
 6FF  C26  C  CH2   0  -0.439  -3.6962  -2.0444   0.6122
 6FF  C28  C  CH3   0  -0.517  -4.9068   0.7948   0.2917
 6FF  F29  F  F     0  -0.291   2.2750  -2.0164  -2.0323
 6FF  H1   H  HCR6  0   0.293  -0.1896   4.5582   1.0401
 6FF  H2   H  HCR6  0   0.294   0.5882  -3.9776  -1.8016
 6FF  H3   H  HCR6  0   0.290   1.3184  -1.2580   2.2722
 6FF  H4   H  HCH3  0   0.237  -3.9890  -4.0728   1.3144
 6FF  H5   H  HCH3  0   0.223  -2.5222  -3.3221   1.9246
 6FF  H6   H  HCH3  0   0.225  -4.0849  -2.8555   2.5851
 6FF  H7   H  HCR6  0   0.290   0.0987  -0.0352  -0.7211
 6FF  H8   H  HOH1  0   0.479  -3.0072   3.3004  -0.5326
 6FF  H9   H  HOH1  0   0.486   2.9575   3.0505   1.0563
 6FF  H10  H  HNR5  0   0.438   5.5427   0.8724   0.4289
 6FF  H11  H  HCR6  0   0.279  -0.6333  -4.5144   0.2863
 6FF  H12  H  HCR6  0   0.277  -0.2552  -3.1665   2.3312
 6FF  H13  H  HCH2  0   0.255  -2.0161  -0.7840   1.1446
 6FF  H14  H  HCH2  0   0.259  -3.4420  -0.5124   2.1109
 6FF  H15  H  HCH2  0   0.235  -3.2079  -2.3511  -0.3137
 6FF  H16  H  HCH2  0   0.236  -4.7545  -1.9054   0.3771
 6FF  H17  H  HCH3  0   0.246  -5.4985   0.2304  -0.4302
 6FF  H18  H  HCH3  0   0.261  -5.2847   0.5750   1.2880
 6FF  H19  H  HCH3  0   0.262  -5.0494   1.8568   0.1142

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
 6FF  N11  C12  single    1.352  0.020  1.352
 6FF  N11  N10  single    1.350  0.020  1.350
 6FF  O20  C12  double    1.213  0.020  1.213
 6FF  C12  N13  single    1.395  0.020  1.395
 6FF  N10  C9   double    1.294  0.020  1.294
 6FF  F29  C15  single    1.335  0.020  1.335
 6FF  N13  C9   single    1.372  0.020  1.372
 6FF  N13  C14  single    1.410  0.020  1.410
 6FF  C9   C4   single    1.455  0.020  1.455
 6FF  C15  C14  aromatic  1.386  0.020  1.386
 6FF  C15  C16  aromatic  1.380  0.020  1.380
 6FF  C27  C26  single    1.521  0.020  1.521
 6FF  C14  C19  aromatic  1.388  0.020  1.388
 6FF  O8   C3   single    1.327  0.020  1.327
 6FF  C4   C3   aromatic  1.417  0.020  1.417
 6FF  C4   C5   aromatic  1.388  0.020  1.388
 6FF  C3   C2   aromatic  1.390  0.020  1.390
 6FF  C16  C17  aromatic  1.388  0.020  1.388
 6FF  C5   C6   aromatic  1.383  0.020  1.383
 6FF  C25  C26  single    1.526  0.020  1.526
 6FF  C25  N24  single    1.463  0.020  1.463
 6FF  C19  C18  aromatic  1.385  0.020  1.385
 6FF  C2   C1   aromatic  1.385  0.020  1.385
 6FF  C17  C18  aromatic  1.389  0.020  1.389
 6FF  C6   C1   aromatic  1.408  0.020  1.408
 6FF  C6   S21  single    1.760  0.020  1.760
 6FF  N24  C28  single    1.460  0.020  1.460
 6FF  N24  S21  single    1.639  0.020  1.639
 6FF  O22  S21  double    1.467  0.020  1.467
 6FF  C1   O7   single    1.333  0.020  1.333
 6FF  S21  O23  double    1.454  0.020  1.454
 6FF  C2   H1   single    0.930  0.020  1.080
 6FF  C16  H2   single    0.930  0.020  1.080
 6FF  C19  H3   single    0.930  0.020  1.080
 6FF  C27  H4   single    0.970  0.020  1.090
 6FF  C27  H5   single    0.970  0.020  1.090
 6FF  C27  H6   single    0.970  0.020  1.090
 6FF  C5   H7   single    0.930  0.020  1.080
 6FF  O7   H8   single    0.850  0.020  0.980
 6FF  O8   H9   single    0.850  0.020  0.980
 6FF  N11  H10  single    0.860  0.020  1.020
 6FF  C17  H11  single    0.930  0.020  1.080
 6FF  C18  H12  single    0.930  0.020  1.080
 6FF  C25  H13  single    0.970  0.020  1.090
 6FF  C25  H14  single    0.970  0.020  1.090
 6FF  C26  H15  single    0.970  0.020  1.090
 6FF  C26  H16  single    0.970  0.020  1.090
 6FF  C28  H17  single    0.970  0.020  1.090
 6FF  C28  H18  single    0.970  0.020  1.090
 6FF  C28  H19  single    0.970  0.020  1.090

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
 6FF  O7   C1   C6   123.80  3.000
 6FF  O7   C1   C2   117.59  3.000
 6FF  C6   C1   C2   118.61  3.000
 6FF  H1   C2   C3   119.22  3.000
 6FF  H1   C2   C1   119.33  3.000
 6FF  C3   C2   C1   121.39  3.000
 6FF  O8   C3   C4   123.08  3.000
 6FF  C4   C3   C2   120.01  3.000
 6FF  O8   C3   C2   116.91  3.000
 6FF  N13  C9   N10  110.03  3.000
 6FF  N13  C9   C4   127.68  3.000
 6FF  N10  C9   C4   122.29  3.000
 6FF  O20  C12  N13  127.03  3.000
 6FF  N13  C12  N11  102.49  3.000
 6FF  O20  C12  N11  130.48  3.000
 6FF  N13  C14  C19  120.75  3.000
 6FF  C19  C14  C15  119.40  3.000
 6FF  N13  C14  C15  119.83  3.000
 6FF  F29  C15  C16  119.92  3.000
 6FF  C16  C15  C14  121.47  3.000
 6FF  F29  C15  C14  118.61  3.000
 6FF  H2   C16  C17  121.30  3.000
 6FF  H2   C16  C15  120.06  3.000
 6FF  C17  C16  C15  118.64  3.000
 6FF  H3   C19  C18  120.78  3.000
 6FF  H3   C19  C14  119.36  3.000
 6FF  C18  C19  C14  119.86  3.000
 6FF  H6   C27  H5   107.52  3.000
 6FF  H6   C27  H4   107.78  3.000
 6FF  H5   C27  H4   107.44  3.000
 6FF  H6   C27  C26  111.08  3.000
 6FF  H5   C27  C26  111.78  3.000
 6FF  H4   C27  C26  111.05  3.000
 6FF  C5   C4   C9   122.53  3.000
 6FF  C5   C4   C3   118.10  3.000
 6FF  C9   C4   C3   119.33  3.000
 6FF  H7   C5   C6   118.09  3.000
 6FF  H7   C5   C4   120.21  3.000
 6FF  C6   C5   C4   121.70  3.000
 6FF  S21  C6   C5   119.66  3.000
 6FF  S21  C6   C1   120.17  3.000
 6FF  C5   C6   C1   120.16  3.000
 6FF  H8   O7   C1   110.86  3.000
 6FF  H9   O8   C3   110.50  3.000
 6FF  N11  N10  C9   106.26  3.000
 6FF  H10  N11  N10  120.47  3.000
 6FF  H10  N11  C12  126.49  3.000
 6FF  N10  N11  C12  113.03  3.000
 6FF  C14  N13  C12  121.77  3.000
 6FF  C14  N13  C9   129.37  3.000
 6FF  C12  N13  C9   108.19  3.000
 6FF  H11  C17  C18  120.08  3.000
 6FF  H11  C17  C16  119.23  3.000
 6FF  C18  C17  C16  120.69  3.000
 6FF  H12  C18  C17  120.39  3.000
 6FF  H12  C18  C19  119.68  3.000
 6FF  C17  C18  C19  119.93  3.000
 6FF  N24  S21  O23  112.23  3.000
 6FF  O23  S21  O22  118.75  3.000
 6FF  N24  S21  O22  105.90  3.000
 6FF  O23  S21  C6   107.74  3.000
 6FF  O22  S21  C6   106.85  3.000
 6FF  N24  S21  C6   104.34  3.000
 6FF  C28  N24  C25  116.59  3.000
 6FF  C28  N24  S21  119.02  3.000
 6FF  C25  N24  S21  118.16  3.000
 6FF  H14  C25  H13  105.81  3.000
 6FF  H14  C25  C26  109.92  3.000
 6FF  H13  C25  C26  110.59  3.000
 6FF  H14  C25  N24  106.00  3.000
 6FF  H13  C25  N24  109.44  3.000
 6FF  C26  C25  N24  114.62  3.000
 6FF  H16  C26  H15  106.66  3.000
 6FF  H16  C26  C25  109.39  3.000
 6FF  H15  C26  C25  109.73  3.000
 6FF  H16  C26  C27  108.91  3.000
 6FF  H15  C26  C27  110.38  3.000
 6FF  C25  C26  C27  111.64  3.000
 6FF  H19  C28  H18  107.55  3.000
 6FF  H19  C28  H17  109.06  3.000
 6FF  H18  C28  H17  108.25  3.000
 6FF  H19  C28  N24  111.34  3.000
 6FF  H18  C28  N24  106.67  3.000
 6FF  H17  C28  N24  113.72  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
 6FF  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6FF  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 6FF  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 6FF  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 6FF  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 6FF  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 6FF  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 6FF  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 6FF  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 6FF  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 6FF  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 6FF  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 6FF  CONST_13  C9   C4   C3   C2    180.00   0.0  0
 6FF  CONST_14  C6   C5   C4   C9    180.00   0.0  0
 6FF  CONST_15  N13  C14  C15  C16   180.00   0.0  0
 6FF  CONST_16  C18  C19  C14  N13   180.00   0.0  0
 6FF  CONST_17  C12  N11  N10  C9      0.00   0.0  0
 6FF  CONST_18  N11  C12  N13  C9      0.00   0.0  0
 6FF  CONST_19  N10  C9   N13  C12     0.00   0.0  0
 6FF  CONST_20  C4   C9   N13  C12   180.00   0.0  0
 6FF  CONST_21  N11  C12  N13  C14   180.00   0.0  0
 6FF  CONST_22  N10  C9   N13  C14   180.00   0.0  0
 6FF  CONST_23  C4   C9   N13  C14     0.00   0.0  0
 6FF  CONST_24  N11  N10  C9   C4    180.00   0.0  0
 6FF  CONST_25  N13  C12  N11  N10     0.00   0.0  0
 6FF  CONST_26  N13  C9   N10  N11     0.00   0.0  0
 6FF  CONST_27  O8   C3   C2   C1    180.00   0.0  0
 6FF  CONST_28  S21  C6   C1   C2    180.00   0.0  0
 6FF  CONST_29  O7   C1   C2   C3    180.00   0.0  0
 6FF  CONST_30  O8   C3   C4   C9      0.00   0.0  0
 6FF  CONST_31  F29  C15  C14  C19   180.00   0.0  0
 6FF  CONST_32  S21  C6   C5   C4    180.00   0.0  0
 6FF  CONST_33  O8   C3   C4   C5    180.00   0.0  0
 6FF  CONST_34  O7   C1   C6   C5    180.00   0.0  0
 6FF  CONST_35  F29  C15  C14  N13     0.00   0.0  0
 6FF  CONST_36  F29  C15  C16  C17   180.00   0.0  0
 6FF  CONST_37  O20  C12  N13  C9    180.00   0.0  0
 6FF  CONST_38  O20  C12  N13  C14     0.00   0.0  0
 6FF  CONST_39  O20  C12  N11  N10   180.00   0.0  0
 6FF  CONST_40  H7   C5   C6   C1    180.00   0.0  0
 6FF  CONST_41  H2   C16  C15  C14   180.00   0.0  0
 6FF  CONST_42  H12  C18  C19  C14   180.00   0.0  0
 6FF  CONST_43  H3   C19  C14  C15   180.00   0.0  0
 6FF  CONST_44  H11  C17  C16  C15   180.00   0.0  0
 6FF  CONST_45  H1   C2   C3   C4    180.00   0.0  0
 6FF  CONST_46  H10  N11  N10  C9    180.00   0.0  0
 6FF  Var_01    N10  C9   C4   C3    -18.48  30.0  2
 6FF  Var_02    C15  C14  N13  C9    112.44  30.0  2
 6FF  Var_03    N24  S21  C6   C1    -74.48  30.0  2
 6FF  Var_04    C25  N24  S21  C6    -78.24  30.0  2
 6FF  Var_05    N24  C25  C26  C27  -165.18  30.0  2
 6FF  Var_06    C26  C25  N24  S21   -87.76  30.0  2
 6FF  Var_07    H17  C28  N24  S21    67.99  30.0  3
 6FF  Var_08    H4   C27  C26  C25   179.97  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
 6FF  plan-1  C9   0.020
 6FF  plan-1  C12  0.020
 6FF  plan-1  C14  0.020
 6FF  plan-1  C4   0.020
 6FF  plan-1  N10  0.020
 6FF  plan-1  N11  0.020
 6FF  plan-1  N13  0.020
 6FF  plan-1  O20  0.020
 6FF  plan-1  H10  0.020
 6FF  plan-2  C14  0.020
 6FF  plan-2  C15  0.020
 6FF  plan-2  C16  0.020
 6FF  plan-2  C19  0.020
 6FF  plan-2  N13  0.020
 6FF  plan-2  C17  0.020
 6FF  plan-2  C18  0.020
 6FF  plan-2  F29  0.020
 6FF  plan-2  H2   0.020
 6FF  plan-2  H3   0.020
 6FF  plan-2  H11  0.020
 6FF  plan-2  H12  0.020
 6FF  plan-3  C1   0.020
 6FF  plan-3  C2   0.020
 6FF  plan-3  C3   0.020
 6FF  plan-3  C9   0.020
 6FF  plan-3  C4   0.020
 6FF  plan-3  C5   0.020
 6FF  plan-3  C6   0.020
 6FF  plan-3  O7   0.020
 6FF  plan-3  O8   0.020
 6FF  plan-3  S21  0.020
 6FF  plan-3  H1   0.020
 6FF  plan-3  H7   0.020

