# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 22:03:46 2020
#   Inital geometry file: a 117 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
 577  577  4-[4-(4-fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine  ligand  43  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_577
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
 577  N2    N  NR15  0  -0.688   1.2327  -0.0146  -0.0588
 577  C2    C  CR5   0   0.479   0.0644   0.0596   0.6132
 577  N1    N  N     0  -0.452  -0.9474   0.0892  -0.2235
 577  C4    C  CR5   0   0.115  -0.4199   0.0401  -1.4752
 577  C5    C  CR5   0   0.333   0.9594  -0.0084  -1.3979
 577  C14   C  CR16  0  -0.378   3.1941  -0.7340  -2.2061
 577  C7    C  CR6   0   0.099   2.0165  -0.0129  -2.3999
 577  C16   C  CR16  0  -0.379   1.9074   0.7281  -3.5762
 577  C10   C  CR16  0  -0.056   2.9508   0.7012  -4.4849
 577  N5    N  N     0  -0.407   4.0725   0.0114  -4.3029
 577  C18   C  CR16  0  -0.057   4.1801  -0.6859  -3.1787
 577  C15   C  CR16  0  -0.399  -3.3123   0.7488  -3.7612
 577  C8    C  CR6   0   0.517  -2.9808  -0.0427  -4.8438
 577  C17   C  CR16  0  -0.396  -1.8383  -0.8195  -4.8614
 577  C11   C  CR16  0  -0.295  -1.0004  -0.7922  -3.7576
 577  C13   C  CR6   0  -0.003  -1.2904   0.0091  -2.6530
 577  C19   C  CR16  0  -0.282  -2.4616   0.7670  -2.6670
 577  C1    C  CR6   0   0.032  -0.0492   0.1091   2.0658
 577  C9    C  CR16  0  -0.280  -1.2729   0.4653   2.6378
 577  C3    C  CR16  0  -0.218  -1.4100   0.5362   4.0119
 577  C12   C  CR6   0  -0.227  -0.3248   0.2335   4.8231
 577  C20   C  CR16  0  -0.206   0.8983  -0.1153   4.2765
 577  C6    C  CR16  0  -0.295   1.0303  -0.1839   2.8993
 577  S1    S  S3    0   0.766  -0.4895   0.3681   6.6026
 577  O1    O  O     0  -0.765   0.9028   0.3351   7.1791
 577  C21   C  CH3   0  -0.798  -1.1926  -1.2717   6.8879
 577  HN2   H  HNR5  0   0.429   2.1584   0.0303   0.3403
 577  H14   H  HCR6  0   0.272   3.3458  -1.3415  -1.3233
 577  H16   H  HCR6  0   0.273   1.0343   1.3326  -3.7803
 577  H10   H  HCR6  0   0.268   2.8778   1.2753  -5.4016
 577  H18   H  HCR6  0   0.268   5.0979  -1.2459  -3.0391
 577  H15   H  HCR6  0   0.281  -4.2158   1.3441  -3.7711
 577  H17   H  HCR6  0   0.282  -1.6124  -1.4471  -5.7136
 577  H11   H  HCR6  0   0.266  -0.1191  -1.4200  -3.7559
 577  H19   H  HCR6  0   0.262  -2.7096   1.3869  -1.8155
 577  H9    H  HCR6  0   0.267  -2.1138   0.7031   2.0005
 577  H3    H  HCR6  0   0.281  -2.3584   0.8356   4.4414
 577  H20   H  HCR6  0   0.282   1.7444  -0.3352   4.9141
 577  H6    H  HCR6  0   0.256   1.9872  -0.4816   2.4903
 577  H211  H  HCH3  0   0.295  -1.3241  -1.3859   7.9628
 577  H212  H  HCH3  0   0.281  -2.1601  -1.3461   6.3950
 577  H213  H  HCH3  0   0.288  -0.5097  -2.0296   6.5073
 577  F1    F  F     0  -0.314  -3.7984  -0.0644  -5.9083

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
 577  N2   C2    aromatic  1.350  0.020  1.350
 577  N2   C5    aromatic  1.367  0.020  1.367
 577  N2   HN2   single    0.860  0.020  1.020
 577  C2   N1    aromatic  1.313  0.020  1.313
 577  C2   C1    single    1.458  0.020  1.458
 577  N1   C4    aromatic  1.359  0.020  1.359
 577  C4   C5    aromatic  1.382  0.020  1.382
 577  C4   C13   single    1.465  0.020  1.465
 577  C5   C7    single    1.457  0.020  1.457
 577  C14  C7    aromatic  1.394  0.020  1.394
 577  C14  C18   aromatic  1.386  0.020  1.386
 577  C14  H14   single    0.930  0.020  1.080
 577  C7   C16   aromatic  1.395  0.020  1.395
 577  C16  C10   aromatic  1.384  0.020  1.384
 577  C16  H16   single    0.930  0.020  1.080
 577  C10  N5    aromatic  1.329  0.020  1.329
 577  C10  H10   single    0.930  0.020  1.080
 577  N5   C18   aromatic  1.327  0.020  1.327
 577  C18  H18   single    0.930  0.020  1.080
 577  C15  C8    aromatic  1.382  0.020  1.382
 577  C15  C19   aromatic  1.386  0.020  1.386
 577  C15  H15   single    0.930  0.020  1.080
 577  C8   C17   aromatic  1.382  0.020  1.382
 577  C8   F1    single    1.342  0.020  1.342
 577  C17  C11   aromatic  1.386  0.020  1.386
 577  C17  H17   single    0.930  0.020  1.080
 577  C11  C13   aromatic  1.395  0.020  1.395
 577  C11  H11   single    0.930  0.020  1.080
 577  C13  C19   aromatic  1.395  0.020  1.395
 577  C19  H19   single    0.930  0.020  1.080
 577  C1   C9    aromatic  1.397  0.020  1.397
 577  C1   C6    aromatic  1.395  0.020  1.395
 577  C9   C3    aromatic  1.383  0.020  1.383
 577  C9   H9    single    0.930  0.020  1.080
 577  C3   C12   aromatic  1.388  0.020  1.388
 577  C3   H3    single    0.930  0.020  1.080
 577  C12  C20   aromatic  1.384  0.020  1.384
 577  C12  S1    single    1.792  0.020  1.792
 577  C20  C6    aromatic  1.385  0.020  1.385
 577  C20  H20   single    0.930  0.020  1.080
 577  C6   H6    single    0.930  0.020  1.080
 577  S1   O1    double    1.507  0.020  1.507
 577  S1   C21   single    1.807  0.020  1.807
 577  C21  H211  single    0.970  0.020  1.090
 577  C21  H212  single    0.970  0.020  1.090
 577  C21  H213  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
 577  HN2   N2   C5    124.81  3.000
 577  HN2   N2   C2    126.48  3.000
 577  C5    N2   C2    108.33  3.000
 577  C1    C2   N1    125.03  3.000
 577  C1    C2   N2    124.43  3.000
 577  N1    C2   N2    110.54  3.000
 577  C4    N1   C2    106.67  3.000
 577  C13   C4   C5    129.58  3.000
 577  C13   C4   N1    120.70  3.000
 577  C5    C4   N1    109.69  3.000
 577  C7    C5   C4    133.30  3.000
 577  C7    C5   N2    121.93  3.000
 577  C4    C5   N2    104.75  3.000
 577  H14   C14  C18   119.48  3.000
 577  H14   C14  C7    121.47  3.000
 577  C18   C14  C7    119.04  3.000
 577  C16   C7   C14   117.27  3.000
 577  C16   C7   C5    121.46  3.000
 577  C14   C7   C5    121.26  3.000
 577  H16   C16  C10   119.71  3.000
 577  H16   C16  C7    121.30  3.000
 577  C10   C16  C7    118.98  3.000
 577  H10   C10  N5    116.58  3.000
 577  H10   C10  C16   119.62  3.000
 577  N5    C10  C16   123.81  3.000
 577  C18   N5   C10   117.19  3.000
 577  H18   C18  N5    116.68  3.000
 577  H18   C18  C14   119.61  3.000
 577  N5    C18  C14   123.71  3.000
 577  H15   C15  C19   120.83  3.000
 577  H15   C15  C8    120.56  3.000
 577  C19   C15  C8    118.61  3.000
 577  F1    C8   C17   118.98  3.000
 577  F1    C8   C15   118.98  3.000
 577  C17   C8   C15   122.04  3.000
 577  H17   C17  C11   120.82  3.000
 577  H17   C17  C8    120.57  3.000
 577  C11   C17  C8    118.60  3.000
 577  H11   C11  C13   120.09  3.000
 577  H11   C11  C17   118.82  3.000
 577  C13   C11  C17   121.08  3.000
 577  C19   C13  C11   118.59  3.000
 577  C19   C13  C4    119.70  3.000
 577  C11   C13  C4    121.68  3.000
 577  H19   C19  C13   119.71  3.000
 577  H19   C19  C15   119.22  3.000
 577  C13   C19  C15   121.07  3.000
 577  C6    C1   C9    119.13  3.000
 577  C6    C1   C2    121.86  3.000
 577  C9    C1   C2    119.01  3.000
 577  H9    C9   C3    119.82  3.000
 577  H9    C9   C1    119.72  3.000
 577  C3    C9   C1    120.45  3.000
 577  H3    C3   C12   120.86  3.000
 577  H3    C3   C9    119.67  3.000
 577  C12   C3   C9    119.47  3.000
 577  S1    C12  C20   119.48  3.000
 577  S1    C12  C3    119.47  3.000
 577  C20   C12  C3    120.99  3.000
 577  H20   C20  C6    120.09  3.000
 577  H20   C20  C12   120.62  3.000
 577  C6    C20  C12   119.29  3.000
 577  H6    C6   C20   118.26  3.000
 577  H6    C6   C1    121.07  3.000
 577  C20   C6   C1    120.66  3.000
 577  C21   S1   O1    106.21  3.000
 577  C21   S1   C12    97.14  3.000
 577  O1    S1   C12   107.06  3.000
 577  H213  C21  H212  110.59  3.000
 577  H213  C21  H211  110.34  3.000
 577  H212  C21  H211  109.43  3.000
 577  H213  C21  S1    109.42  3.000
 577  H212  C21  S1    109.66  3.000
 577  H211  C21  S1    107.34  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
 577  CONST_01  C4    N1   C2   N2      0.00   0.0  0
 577  CONST_02  C9    C1   C2   N2    180.00   0.0  0
 577  CONST_03  C6    C1   C2   N2      0.00   0.0  0
 577  CONST_04  N1    C4   C5   N2      0.00   0.0  0
 577  CONST_05  C13   C4   C5   N2    180.00   0.0  0
 577  CONST_08  C4    C5   N2   C2      0.00   0.0  0
 577  CONST_09  C7    C5   N2   C2    180.00   0.0  0
 577  CONST_10  C5    C4   N1   C2      0.00   0.0  0
 577  CONST_11  C13   C4   N1   C2    180.00   0.0  0
 577  CONST_12  C3    C9   C1   C2    180.00   0.0  0
 577  CONST_13  C20   C6   C1   C2    180.00   0.0  0
 577  CONST_14  C5    N2   C2   N1      0.00   0.0  0
 577  CONST_15  C9    C1   C2   N1      0.00   0.0  0
 577  CONST_16  C6    C1   C2   N1    180.00   0.0  0
 577  CONST_17  C7    C5   C4   N1    180.00   0.0  0
 577  CONST_20  C1    C2   N1   C4    180.00   0.0  0
 577  CONST_23  C17   C11  C13  C4    180.00   0.0  0
 577  CONST_24  C15   C19  C13  C4    180.00   0.0  0
 577  CONST_25  C1    C2   N2   C5    180.00   0.0  0
 577  CONST_28  C18   C14  C7   C5    180.00   0.0  0
 577  CONST_29  C10   C16  C7   C5    180.00   0.0  0
 577  CONST_30  C10   C16  C7   C14     0.00   0.0  0
 577  CONST_31  C10   N5   C18  C14     0.00   0.0  0
 577  CONST_32  C13   C4   C5   C7      0.00   0.0  0
 577  CONST_33  N5    C18  C14  C7      0.00   0.0  0
 577  CONST_34  N5    C10  C16  C7      0.00   0.0  0
 577  CONST_35  C18   C14  C7   C16     0.00   0.0  0
 577  CONST_36  C18   N5   C10  C16     0.00   0.0  0
 577  CONST_37  C11   C17  C8   C15     0.00   0.0  0
 577  CONST_38  C11   C13  C19  C15     0.00   0.0  0
 577  CONST_39  C13   C19  C15  C8      0.00   0.0  0
 577  CONST_40  C13   C11  C17  C8      0.00   0.0  0
 577  CONST_41  C19   C15  C8   C17     0.00   0.0  0
 577  CONST_42  C19   C13  C11  C17     0.00   0.0  0
 577  CONST_43  C12   C3   C9   C1      0.00   0.0  0
 577  CONST_44  C12   C20  C6   C1      0.00   0.0  0
 577  CONST_45  C20   C6   C1   C9      0.00   0.0  0
 577  CONST_46  C20   C12  C3   C9      0.00   0.0  0
 577  CONST_47  C6    C1   C9   C3      0.00   0.0  0
 577  CONST_48  C6    C20  C12  C3      0.00   0.0  0
 577  CONST_49  F1    C8   C17  C11   180.00   0.0  0
 577  CONST_50  F1    C8   C15  C19   180.00   0.0  0
 577  CONST_51  S1    C12  C3   C9    180.00   0.0  0
 577  CONST_52  S1    C12  C20  C6    180.00   0.0  0
 577  CONST_53  H9    C9   C1   C2      0.00   0.0  0
 577  CONST_54  H6    C6   C1   C2      0.00   0.0  0
 577  CONST_55  HN2   N2   C2   N1    180.00   0.0  0
 577  CONST_56  H11   C11  C13  C4      0.00   0.0  0
 577  CONST_57  H19   C19  C13  C4      0.00   0.0  0
 577  CONST_58  H14   C14  C7   C5      0.00   0.0  0
 577  CONST_59  H16   C16  C7   C5      0.00   0.0  0
 577  CONST_60  H18   C18  C14  C7    180.00   0.0  0
 577  CONST_61  H10   C10  C16  C7    180.00   0.0  0
 577  CONST_62  H17   C17  C8   C15   180.00   0.0  0
 577  CONST_63  H15   C15  C8   C17   180.00   0.0  0
 577  CONST_64  H3    C3   C9   C1    180.00   0.0  0
 577  CONST_65  H20   C20  C6   C1    180.00   0.0  0
 577  Var_01    O1    S1   C12  C3   -165.56  30.0  2
 577  Var_02    H211  C21  S1   C12   177.58  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
 577  plan-1  N2   0.020
 577  plan-1  C2   0.020
 577  plan-1  N1   0.020
 577  plan-1  C4   0.020
 577  plan-1  C5   0.020
 577  plan-1  C7   0.020
 577  plan-1  C13  0.020
 577  plan-1  C1   0.020
 577  plan-1  HN2  0.020
 577  plan-2  C5   0.020
 577  plan-2  C14  0.020
 577  plan-2  C7   0.020
 577  plan-2  C16  0.020
 577  plan-2  C10  0.020
 577  plan-2  N5   0.020
 577  plan-2  C18  0.020
 577  plan-2  H14  0.020
 577  plan-2  H16  0.020
 577  plan-2  H10  0.020
 577  plan-2  H18  0.020
 577  plan-3  C4   0.020
 577  plan-3  C15  0.020
 577  plan-3  C8   0.020
 577  plan-3  C17  0.020
 577  plan-3  C11  0.020
 577  plan-3  C13  0.020
 577  plan-3  C19  0.020
 577  plan-3  H15  0.020
 577  plan-3  H17  0.020
 577  plan-3  H11  0.020
 577  plan-3  H19  0.020
 577  plan-3  F1   0.020
 577  plan-4  C2   0.020
 577  plan-4  C1   0.020
 577  plan-4  C9   0.020
 577  plan-4  C3   0.020
 577  plan-4  C12  0.020
 577  plan-4  C20  0.020
 577  plan-4  C6   0.020
 577  plan-4  S1   0.020
 577  plan-4  H9   0.020
 577  plan-4  H3   0.020
 577  plan-4  H20  0.020
 577  plan-4  H6   0.020
 577  plan-5  C12  0.020
 577  plan-5  S1   0.020
 577  plan-5  O1   0.020
 577  plan-5  C21  0.020

