# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:05:11 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-[4-(4-fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
#
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
 SB2  SB2  4-[4-(4-fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine  ligand  43  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SB2
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
 SB2  O2   O  O     0  -0.763   6.9616   1.6775  -0.3835
 SB2  C1   C  CH3   0  -0.799   6.9670  -0.1819   1.5201
 SB2  S1   S  S3    0   0.769   6.6332   0.2168  -0.2109
 SB2  CA1  C  CR16  0  -0.281   2.6977   1.1259  -0.0875
 SB2  CA2  C  CR16  0  -0.213   4.0770   1.2347  -0.1163
 SB2  CA3  C  CR6   0  -0.227   4.8473   0.0833  -0.1273
 SB2  CA4  C  CR16  0  -0.213   4.2544  -1.1709  -0.1367
 SB2  CA5  C  CR16  0  -0.296   2.8747  -1.2732  -0.0998
 SB2  CA6  C  CR6   0   0.031   2.0797  -0.1258  -0.0766
 SB2  NB1  N  N     0  -0.407  -4.4396  -4.0136  -0.1635
 SB2  CB2  C  CR16  0  -0.056  -4.5797  -2.8619  -0.8124
 SB2  CB3  C  CR16  0  -0.378  -3.6326  -1.8528  -0.8026
 SB2  CB4  C  CR6   0   0.099  -2.4612  -2.0321  -0.0675
 SB2  CB5  C  CR16  0  -0.379  -2.3115  -3.2412   0.6105
 SB2  CB6  C  CR16  0  -0.057  -3.3200  -4.1881   0.5276
 SB2  NC1  N  NR15  0  -0.693  -0.0934  -1.3364  -0.0331
 SB2  CC2  C  CR5   0   0.487   0.6232  -0.1929  -0.0482
 SB2  NC3  N  N     0  -0.456  -0.1759   0.8497  -0.0360
 SB2  CC4  C  CR5   0   0.119  -1.4466   0.3688  -0.0193
 SB2  CC5  C  CR5   0   0.332  -1.4213  -1.0129  -0.0321
 SB2  CD1  C  CR16  0  -0.294  -3.7090   1.0102   0.8240
 SB2  CD2  C  CR16  0  -0.396  -4.7790   1.8899   0.8762
 SB2  CD3  C  CR6   0   0.517  -4.7133   3.0554   0.1369
 SB2  CD4  C  CR16  0  -0.399  -3.6158   3.3689  -0.6414
 SB2  CD5  C  CR16  0  -0.281  -2.5557   2.4770  -0.6842
 SB2  CD6  C  CR6   0  -0.004  -2.5904   1.2828   0.0360
 SB2  H11  H  HCH3  0   0.290   6.4446   0.5241   2.1634
 SB2  H12  H  HCH3  0   0.281   6.6446  -1.2006   1.7266
 SB2  H13  H  HCH3  0   0.296   8.0430  -0.1062   1.6687
 SB2  HA1  H  HCR6  0   0.265   2.0889   2.0198  -0.0754
 SB2  HA2  H  HCR6  0   0.280   4.5454   2.2098  -0.1294
 SB2  HA4  H  HCR6  0   0.284   4.8559  -2.0713  -0.1708
 SB2  HA5  H  HCR6  0   0.256   2.4373  -2.2631  -0.0982
 SB2  HB2  H  HCR6  0   0.268  -5.4934  -2.7339  -1.3817
 SB2  HB3  H  HCR6  0   0.273  -3.8038  -0.9508  -1.3740
 SB2  HB5  H  HCR6  0   0.272  -1.4363  -3.4484   1.2125
 SB2  HB6  H  HCR6  0   0.268  -3.2143  -5.1304   1.0533
 SB2  HN1  H  HNR5  0   0.430   0.2682  -2.2764  -0.0946
 SB2  HD1  H  HCR6  0   0.266  -3.7442   0.1088   1.4218
 SB2  HD2  H  HCR6  0   0.282  -5.6421   1.6774   1.4934
 SB2  HD4  H  HCR6  0   0.281  -3.5885   4.2904  -1.2079
 SB2  HD5  H  HCR6  0   0.262  -1.6931   2.7113  -1.2940
 SB2  FD3  F  F     0  -0.314  -5.7443   3.9138   0.1831

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
 SB2  O2   S1   double    1.507  0.020  1.507
 SB2  C1   S1   single    1.807  0.020  1.807
 SB2  C1   H11  single    0.970  0.020  1.090
 SB2  C1   H12  single    0.970  0.020  1.090
 SB2  C1   H13  single    0.970  0.020  1.090
 SB2  S1   CA3  single    1.793  0.020  1.793
 SB2  CA1  CA2  aromatic  1.384  0.020  1.384
 SB2  CA1  CA6  aromatic  1.396  0.020  1.396
 SB2  CA1  HA1  single    0.930  0.020  1.080
 SB2  CA2  CA3  aromatic  1.385  0.020  1.385
 SB2  CA2  HA2  single    0.930  0.020  1.080
 SB2  CA3  CA4  aromatic  1.387  0.020  1.387
 SB2  CA4  CA5  aromatic  1.384  0.020  1.384
 SB2  CA4  HA4  single    0.930  0.020  1.080
 SB2  CA5  CA6  aromatic  1.396  0.020  1.396
 SB2  CA5  HA5  single    0.930  0.020  1.080
 SB2  CA6  CC2  single    1.458  0.020  1.458
 SB2  NB1  CB2  aromatic  1.329  0.020  1.329
 SB2  NB1  CB6  aromatic  1.327  0.020  1.327
 SB2  CB2  CB3  aromatic  1.384  0.020  1.384
 SB2  CB2  HB2  single    0.930  0.020  1.080
 SB2  CB3  CB4  aromatic  1.395  0.020  1.395
 SB2  CB3  HB3  single    0.930  0.020  1.080
 SB2  CB4  CB5  aromatic  1.394  0.020  1.394
 SB2  CB4  CC5  single    1.456  0.020  1.456
 SB2  CB5  CB6  aromatic  1.386  0.020  1.386
 SB2  CB5  HB5  single    0.930  0.020  1.080
 SB2  CB6  HB6  single    0.930  0.020  1.080
 SB2  NC1  CC2  aromatic  1.350  0.020  1.350
 SB2  NC1  CC5  aromatic  1.367  0.020  1.367
 SB2  NC1  HN1  single    0.860  0.020  1.020
 SB2  CC2  NC3  aromatic  1.314  0.020  1.314
 SB2  NC3  CC4  aromatic  1.359  0.020  1.359
 SB2  CC4  CC5  aromatic  1.382  0.020  1.382
 SB2  CC4  CD6  single    1.465  0.020  1.465
 SB2  CD1  CD2  aromatic  1.386  0.020  1.386
 SB2  CD1  CD6  aromatic  1.395  0.020  1.395
 SB2  CD1  HD1  single    0.930  0.020  1.080
 SB2  CD2  CD3  aromatic  1.382  0.020  1.382
 SB2  CD2  HD2  single    0.930  0.020  1.080
 SB2  CD3  CD4  aromatic  1.381  0.020  1.381
 SB2  CD3  FD3  single    1.342  0.020  1.342
 SB2  CD4  CD5  aromatic  1.386  0.020  1.386
 SB2  CD4  HD4  single    0.930  0.020  1.080
 SB2  CD5  CD6  aromatic  1.395  0.020  1.395
 SB2  CD5  HD5  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
 SB2  H13  C1   H12  109.38  3.000
 SB2  H13  C1   H11  110.40  3.000
 SB2  H12  C1   H11  110.65  3.000
 SB2  H13  C1   S1   107.33  3.000
 SB2  H12  C1   S1   109.48  3.000
 SB2  H11  C1   S1   109.53  3.000
 SB2  CA3  S1   C1    97.06  3.000
 SB2  CA3  S1   O2   107.13  3.000
 SB2  C1   S1   O2   106.45  3.000
 SB2  HA1  CA1  CA6  119.46  3.000
 SB2  HA1  CA1  CA2  119.75  3.000
 SB2  CA6  CA1  CA2  120.79  3.000
 SB2  HA2  CA2  CA3  120.55  3.000
 SB2  HA2  CA2  CA1  120.18  3.000
 SB2  CA3  CA2  CA1  119.28  3.000
 SB2  CA4  CA3  CA2  120.92  3.000
 SB2  CA4  CA3  S1   119.52  3.000
 SB2  CA2  CA3  S1   119.50  3.000
 SB2  HA4  CA4  CA5  119.53  3.000
 SB2  HA4  CA4  CA3  120.95  3.000
 SB2  CA5  CA4  CA3  119.52  3.000
 SB2  HA5  CA5  CA6  121.44  3.000
 SB2  HA5  CA5  CA4  118.07  3.000
 SB2  CA6  CA5  CA4  120.49  3.000
 SB2  CC2  CA6  CA5  122.09  3.000
 SB2  CC2  CA6  CA1  118.92  3.000
 SB2  CA5  CA6  CA1  118.99  3.000
 SB2  CB6  NB1  CB2  117.19  3.000
 SB2  HB2  CB2  CB3  119.63  3.000
 SB2  HB2  CB2  NB1  116.58  3.000
 SB2  CB3  CB2  NB1  123.79  3.000
 SB2  HB3  CB3  CB4  121.25  3.000
 SB2  HB3  CB3  CB2  119.74  3.000
 SB2  CB4  CB3  CB2  119.00  3.000
 SB2  CC5  CB4  CB5  121.22  3.000
 SB2  CC5  CB4  CB3  121.51  3.000
 SB2  CB5  CB4  CB3  117.26  3.000
 SB2  HB5  CB5  CB6  119.40  3.000
 SB2  HB5  CB5  CB4  121.55  3.000
 SB2  CB6  CB5  CB4  119.04  3.000
 SB2  HB6  CB6  CB5  119.60  3.000
 SB2  HB6  CB6  NB1  116.68  3.000
 SB2  CB5  CB6  NB1  123.72  3.000
 SB2  HN1  NC1  CC5  124.66  3.000
 SB2  HN1  NC1  CC2  126.75  3.000
 SB2  CC5  NC1  CC2  108.39  3.000
 SB2  NC3  CC2  NC1  110.44  3.000
 SB2  NC3  CC2  CA6  124.83  3.000
 SB2  NC1  CC2  CA6  124.72  3.000
 SB2  CC4  NC3  CC2  106.74  3.000
 SB2  CD6  CC4  CC5  129.67  3.000
 SB2  CD6  CC4  NC3  120.65  3.000
 SB2  CC5  CC4  NC3  109.67  3.000
 SB2  CC4  CC5  NC1  104.74  3.000
 SB2  CC4  CC5  CB4  133.37  3.000
 SB2  NC1  CC5  CB4  121.88  3.000
 SB2  HD1  CD1  CD6  120.06  3.000
 SB2  HD1  CD1  CD2  118.86  3.000
 SB2  CD6  CD1  CD2  121.08  3.000
 SB2  HD2  CD2  CD3  120.58  3.000
 SB2  HD2  CD2  CD1  120.83  3.000
 SB2  CD3  CD2  CD1  118.58  3.000
 SB2  FD3  CD3  CD4  118.97  3.000
 SB2  FD3  CD3  CD2  118.98  3.000
 SB2  CD4  CD3  CD2  122.05  3.000
 SB2  HD4  CD4  CD5  120.83  3.000
 SB2  HD4  CD4  CD3  120.55  3.000
 SB2  CD5  CD4  CD3  118.62  3.000
 SB2  HD5  CD5  CD6  119.75  3.000
 SB2  HD5  CD5  CD4  119.20  3.000
 SB2  CD6  CD5  CD4  121.05  3.000
 SB2  CD5  CD6  CD1  118.61  3.000
 SB2  CD5  CD6  CC4  119.67  3.000
 SB2  CD1  CD6  CC4  121.69  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
 SB2  CONST_01  CA4  CA3  CA2  CA1    0.00   0.0  0
 SB2  CONST_02  CA4  CA5  CA6  CA1    0.00   0.0  0
 SB2  CONST_03  NC1  CC2  CA6  CA1  180.00   0.0  0
 SB2  CONST_04  NC3  CC2  CA6  CA1    0.00   0.0  0
 SB2  CONST_05  CA5  CA6  CA1  CA2    0.00   0.0  0
 SB2  CONST_06  CC2  CA6  CA1  CA2  180.00   0.0  0
 SB2  CONST_07  CA5  CA4  CA3  CA2    0.00   0.0  0
 SB2  CONST_08  CA6  CA1  CA2  CA3    0.00   0.0  0
 SB2  CONST_09  CA6  CA5  CA4  CA3    0.00   0.0  0
 SB2  CONST_10  CC2  CA6  CA5  CA4  180.00   0.0  0
 SB2  CONST_11  NC1  CC2  CA6  CA5    0.00   0.0  0
 SB2  CONST_12  NC3  CC2  CA6  CA5  180.00   0.0  0
 SB2  CONST_13  CC5  NC1  CC2  CA6  180.00   0.0  0
 SB2  CONST_14  CC4  NC3  CC2  CA6  180.00   0.0  0
 SB2  CONST_15  CB4  CB3  CB2  NB1    0.00   0.0  0
 SB2  CONST_16  CB4  CB5  CB6  NB1    0.00   0.0  0
 SB2  CONST_17  CB5  CB6  NB1  CB2    0.00   0.0  0
 SB2  CONST_18  CB5  CB4  CB3  CB2    0.00   0.0  0
 SB2  CONST_19  CC5  CB4  CB3  CB2  180.00   0.0  0
 SB2  CONST_20  CB6  NB1  CB2  CB3    0.00   0.0  0
 SB2  CONST_21  CB6  CB5  CB4  CB3    0.00   0.0  0
 SB2  CONST_24  CC2  NC1  CC5  CB4  180.00   0.0  0
 SB2  CONST_25  NC3  CC4  CC5  CB4  180.00   0.0  0
 SB2  CONST_26  CD6  CC4  CC5  CB4    0.00   0.0  0
 SB2  CONST_29  CC5  CB4  CB5  CB6  180.00   0.0  0
 SB2  CONST_30  CC4  NC3  CC2  NC1    0.00   0.0  0
 SB2  CONST_31  NC3  CC4  CC5  NC1    0.00   0.0  0
 SB2  CONST_32  CD6  CC4  CC5  NC1  180.00   0.0  0
 SB2  CONST_33  CC4  CC5  NC1  CC2    0.00   0.0  0
 SB2  CONST_34  CC5  CC4  NC3  CC2    0.00   0.0  0
 SB2  CONST_35  CD6  CC4  NC3  CC2  180.00   0.0  0
 SB2  CONST_36  CC5  NC1  CC2  NC3    0.00   0.0  0
 SB2  CONST_39  CD2  CD1  CD6  CC4  180.00   0.0  0
 SB2  CONST_40  CD4  CD5  CD6  CC4  180.00   0.0  0
 SB2  CONST_43  CD4  CD3  CD2  CD1    0.00   0.0  0
 SB2  CONST_44  CD4  CD5  CD6  CD1    0.00   0.0  0
 SB2  CONST_45  CD5  CD6  CD1  CD2    0.00   0.0  0
 SB2  CONST_46  CD5  CD4  CD3  CD2    0.00   0.0  0
 SB2  CONST_47  CD6  CD1  CD2  CD3    0.00   0.0  0
 SB2  CONST_48  CD6  CD5  CD4  CD3    0.00   0.0  0
 SB2  CONST_49  CA1  CA2  CA3  S1   180.00   0.0  0
 SB2  CONST_50  CA5  CA4  CA3  S1   180.00   0.0  0
 SB2  CONST_51  FD3  CD3  CD2  CD1  180.00   0.0  0
 SB2  CONST_52  FD3  CD3  CD4  CD5  180.00   0.0  0
 SB2  CONST_53  HA5  CA5  CA6  CA1  180.00   0.0  0
 SB2  CONST_54  HA4  CA4  CA3  CA2  180.00   0.0  0
 SB2  CONST_55  HA1  CA1  CA2  CA3  180.00   0.0  0
 SB2  CONST_56  HA2  CA2  CA3  CA4  180.00   0.0  0
 SB2  CONST_57  HN1  NC1  CC2  CA6    0.00   0.0  0
 SB2  CONST_58  HB3  CB3  CB2  NB1  180.00   0.0  0
 SB2  CONST_59  HB5  CB5  CB6  NB1  180.00   0.0  0
 SB2  CONST_60  HB6  CB6  NB1  CB2  180.00   0.0  0
 SB2  CONST_61  HB2  CB2  CB3  CB4  180.00   0.0  0
 SB2  CONST_62  HD1  CD1  CD6  CC4    0.00   0.0  0
 SB2  CONST_63  HD5  CD5  CD6  CC4    0.00   0.0  0
 SB2  CONST_64  HD4  CD4  CD3  CD2  180.00   0.0  0
 SB2  CONST_65  HD2  CD2  CD3  CD4  180.00   0.0  0
 SB2  Var_01    CA2  CA3  S1   O2    -5.07  30.0  2
 SB2  Var_02    H11  C1   S1   CA3  -57.80  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
 SB2  plan-1  CA6  0.020
 SB2  plan-1  CB4  0.020
 SB2  plan-1  NC1  0.020
 SB2  plan-1  CC2  0.020
 SB2  plan-1  NC3  0.020
 SB2  plan-1  CC4  0.020
 SB2  plan-1  CC5  0.020
 SB2  plan-1  CD6  0.020
 SB2  plan-1  HN1  0.020
 SB2  plan-2  S1   0.020
 SB2  plan-2  CA1  0.020
 SB2  plan-2  CA2  0.020
 SB2  plan-2  CA3  0.020
 SB2  plan-2  CA4  0.020
 SB2  plan-2  CA5  0.020
 SB2  plan-2  CA6  0.020
 SB2  plan-2  CC2  0.020
 SB2  plan-2  HA1  0.020
 SB2  plan-2  HA2  0.020
 SB2  plan-2  HA4  0.020
 SB2  plan-2  HA5  0.020
 SB2  plan-3  NB1  0.020
 SB2  plan-3  CB2  0.020
 SB2  plan-3  CB3  0.020
 SB2  plan-3  CB4  0.020
 SB2  plan-3  CB5  0.020
 SB2  plan-3  CB6  0.020
 SB2  plan-3  CC5  0.020
 SB2  plan-3  HB2  0.020
 SB2  plan-3  HB3  0.020
 SB2  plan-3  HB5  0.020
 SB2  plan-3  HB6  0.020
 SB2  plan-4  CC4  0.020
 SB2  plan-4  CD1  0.020
 SB2  plan-4  CD2  0.020
 SB2  plan-4  CD3  0.020
 SB2  plan-4  CD4  0.020
 SB2  plan-4  CD5  0.020
 SB2  plan-4  CD6  0.020
 SB2  plan-4  HD1  0.020
 SB2  plan-4  HD2  0.020
 SB2  plan-4  HD4  0.020
 SB2  plan-4  HD5  0.020
 SB2  plan-4  FD3  0.020
 SB2  plan-5  O2   0.020
 SB2  plan-5  C1   0.020
 SB2  plan-5  S1   0.020
 SB2  plan-5  CA3  0.020

