# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:49:15 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2
#
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
 FB8  FB8  4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine  ligand  47  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FB8
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
 FB8  C4   C  CR5   0   0.245  -3.8713  -0.4250   0.4464
 FB8  C14  C  CR16  0  -0.219   4.1980  -1.4552  -0.6798
 FB8  C5   C  CR6   0   0.254  -2.6031   0.2858   0.5203
 FB8  C6   C  CR16  0  -0.398  -2.4541   1.5819   1.0239
 FB8  C11  C  CR16  0  -0.218   4.0911   0.7593   0.2600
 FB8  C7   C  CR16  0   0.014  -1.1670   2.0744   1.0797
 FB8  C8   C  CR6   0   0.606  -0.3443   0.1515   0.2601
 FB8  C9   C  CR6   0   0.389   2.0536  -0.4641  -0.1435
 FB8  C10  C  CR16  0  -0.302   2.7096   0.6886   0.3051
 FB8  C12  C  CR6   0  -0.231   4.8354  -0.3034  -0.2306
 FB8  C13  C  CH3   0  -0.788   6.9414   0.4754  -1.8995
 FB8  N1   N  N     0  -0.452  -5.3942  -2.0477   0.6590
 FB8  N2   N  N     0  -0.466  -0.1021   1.3795   0.6993
 FB8  C3   C  CR15  0  -0.217  -4.0753  -1.7549   0.7067
 FB8  N3   N  NH1   0  -0.773   0.6880  -0.6535  -0.1371
 FB8  C2   C  CR5   0   0.435  -6.0073  -0.9240   0.3490
 FB8  S1   S  S     0   1.214   6.5945  -0.1989  -0.2903
 FB8  O1   O  OS    0  -0.673   7.0386   0.7683   0.7125
 FB8  O2   O  OS    0  -0.674   7.1366  -1.5567  -0.2444
 FB8  C15  C  CR16  0  -0.346   2.8237  -1.5301  -0.6367
 FB8  N4   N  N     0  -0.487  -1.5412  -0.4189   0.1441
 FB8  N5   N  NR5   0  -0.497  -5.1279   0.0996   0.2125
 FB8  C16  C  CH1   0  -0.146  -5.4093   1.4640  -0.2560
 FB8  C17  C  CH3   0  -0.661  -6.1742   1.4847  -1.5733
 FB8  C18  C  CH3   0  -0.657  -6.0789   2.3021   0.8243
 FB8  H2   H  HCR6  0   0.284   4.7620  -2.2959  -1.0602
 FB8  H3   H  HCR6  0   0.286  -3.2801   2.1685   1.3951
 FB8  H4   H  HCR6  0   0.282   4.5775   1.6567   0.6186
 FB8  H5   H  HCR6  0   0.280  -0.9792   3.0725   1.4581
 FB8  H6   H  HCR6  0   0.298   2.1488   1.5230   0.6908
 FB8  H7   H  HCH3  0   0.293   6.5301  -0.1815  -2.6625
 FB8  H8   H  HCH3  0   0.293   6.5035   1.4676  -1.9795
 FB8  H9   H  HCH3  0   0.307   8.0246   0.5351  -2.0031
 FB8  H12  H  HCR5  0   0.262  -3.3277  -2.4899   0.9633
 FB8  H14  H  HNH1  0   0.414   0.3741  -1.5501  -0.4784
 FB8  H15  H  HCH3  0   0.255  -7.9139   0.0544   0.6095
 FB8  H16  H  HCH3  0   0.263  -7.7600  -0.8523  -0.8918
 FB8  H17  H  HCH3  0   0.274  -7.9365  -1.7065   0.6337
 FB8  H19  H  HCR6  0   0.283   2.3324  -2.4294  -0.9871
 FB8  H21  H  HCH1  0   0.274  -4.4335   1.8975  -0.4684
 FB8  H22  H  HCH3  0   0.251  -6.1481   2.4989  -1.9716
 FB8  H23  H  HCH3  0   0.248  -5.7135   0.8254  -2.3087
 FB8  H24  H  HCH3  0   0.241  -7.2209   1.2078  -1.4629
 FB8  H25  H  HCH3  0   0.237  -7.0789   1.9402   1.0621
 FB8  H26  H  HCH3  0   0.245  -5.4954   2.3114   1.7450
 FB8  H27  H  HCH3  0   0.247  -6.1749   3.3307   0.4775
 FB8  C1   C  CH3   0  -0.767  -7.4806  -0.8384   0.1628

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
 FB8  O1   S1   double    1.462  0.020  1.462
 FB8  C13  S1   single    1.779  0.020  1.779
 FB8  S1   O2   double    1.463  0.020  1.463
 FB8  S1   C12  single    1.763  0.020  1.763
 FB8  C14  C12  aromatic  1.391  0.020  1.391
 FB8  C14  C15  aromatic  1.377  0.020  1.377
 FB8  C12  C11  aromatic  1.387  0.020  1.387
 FB8  C15  C9   aromatic  1.404  0.020  1.404
 FB8  C11  C10  aromatic  1.384  0.020  1.384
 FB8  C9   C10  aromatic  1.400  0.020  1.400
 FB8  C9   N3   single    1.379  0.020  1.379
 FB8  N3   C8   single    1.368  0.020  1.368
 FB8  C18  C16  single    1.522  0.020  1.522
 FB8  C8   N2   aromatic  1.326  0.020  1.326
 FB8  C8   N4   aromatic  1.331  0.020  1.331
 FB8  N2   C7   aromatic  1.327  0.020  1.327
 FB8  N4   C5   aromatic  1.329  0.020  1.329
 FB8  C16  C17  single    1.523  0.020  1.523
 FB8  C16  N5   single    1.470  0.020  1.470
 FB8  C7   C6   aromatic  1.379  0.020  1.379
 FB8  C5   C6   aromatic  1.398  0.020  1.398
 FB8  C5   C4   single    1.456  0.020  1.456
 FB8  N5   C4   aromatic  1.382  0.020  1.382
 FB8  N5   C2   aromatic  1.356  0.020  1.356
 FB8  C4   C3   aromatic  1.370  0.020  1.370
 FB8  C2   C1   single    1.488  0.020  1.488
 FB8  C2   N1   aromatic  1.317  0.020  1.317
 FB8  C3   N1   aromatic  1.352  0.020  1.352
 FB8  C14  H2   single    0.930  0.020  1.080
 FB8  C6   H3   single    0.930  0.020  1.080
 FB8  C11  H4   single    0.930  0.020  1.080
 FB8  C7   H5   single    0.930  0.020  1.080
 FB8  C10  H6   single    0.930  0.020  1.080
 FB8  C13  H7   single    0.970  0.020  1.090
 FB8  C13  H8   single    0.970  0.020  1.090
 FB8  C13  H9   single    0.970  0.020  1.090
 FB8  C3   H12  single    0.930  0.020  1.080
 FB8  N3   H14  single    0.860  0.020  1.020
 FB8  C1   H15  single    0.970  0.020  1.090
 FB8  C1   H16  single    0.970  0.020  1.090
 FB8  C1   H17  single    0.970  0.020  1.090
 FB8  C15  H19  single    0.930  0.020  1.080
 FB8  C16  H21  single    0.970  0.020  1.090
 FB8  C17  H22  single    0.970  0.020  1.090
 FB8  C17  H23  single    0.970  0.020  1.090
 FB8  C17  H24  single    0.970  0.020  1.090
 FB8  C18  H25  single    0.970  0.020  1.090
 FB8  C18  H26  single    0.970  0.020  1.090
 FB8  C18  H27  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
 FB8  N5   C4   C3   105.38  3.000
 FB8  C3   C4   C5   126.43  3.000
 FB8  N5   C4   C5   127.99  3.000
 FB8  H2   C14  C15  119.29  3.000
 FB8  H2   C14  C12  121.22  3.000
 FB8  C15  C14  C12  119.49  3.000
 FB8  N4   C5   C6   120.55  3.000
 FB8  C6   C5   C4   124.31  3.000
 FB8  N4   C5   C4   115.02  3.000
 FB8  H3   C6   C7   120.42  3.000
 FB8  H3   C6   C5   123.11  3.000
 FB8  C7   C6   C5   116.42  3.000
 FB8  H4   C11  C12  120.76  3.000
 FB8  H4   C11  C10  118.71  3.000
 FB8  C12  C11  C10  120.53  3.000
 FB8  H5   C7   N2   116.31  3.000
 FB8  H5   C7   C6   120.31  3.000
 FB8  N2   C7   C6   123.38  3.000
 FB8  N4   C8   N3   113.65  3.000
 FB8  N4   C8   N2   126.15  3.000
 FB8  N3   C8   N2   120.20  3.000
 FB8  C15  C9   N3   116.14  3.000
 FB8  N3   C9   C10  125.15  3.000
 FB8  C15  C9   C10  118.71  3.000
 FB8  H6   C10  C9   120.57  3.000
 FB8  H6   C10  C11  119.47  3.000
 FB8  C9   C10  C11  119.96  3.000
 FB8  S1   C12  C11  120.13  3.000
 FB8  C11  C12  C14  120.18  3.000
 FB8  S1   C12  C14  119.69  3.000
 FB8  H9   C13  H8   110.07  3.000
 FB8  H9   C13  H7   110.02  3.000
 FB8  H8   C13  H7   110.31  3.000
 FB8  H9   C13  S1   107.49  3.000
 FB8  H8   C13  S1   109.51  3.000
 FB8  H7   C13  S1   109.39  3.000
 FB8  C2   N1   C3   106.12  3.000
 FB8  C8   N2   C7   115.66  3.000
 FB8  H12  C3   N1   122.46  3.000
 FB8  H12  C3   C4   127.08  3.000
 FB8  N1   C3   C4   110.41  3.000
 FB8  H14  N3   C9   115.36  3.000
 FB8  H14  N3   C8   112.72  3.000
 FB8  C9   N3   C8   131.91  3.000
 FB8  N5   C2   C1   125.88  3.000
 FB8  C1   C2   N1   122.66  3.000
 FB8  N5   C2   N1   111.46  3.000
 FB8  O2   S1   O1   118.68  3.000
 FB8  O2   S1   C13  107.94  3.000
 FB8  O1   S1   C13  108.08  3.000
 FB8  O2   S1   C12  108.28  3.000
 FB8  C13  S1   C12  104.34  3.000
 FB8  O1   S1   C12  108.60  3.000
 FB8  H19  C15  C9   119.68  3.000
 FB8  H19  C15  C14  119.19  3.000
 FB8  C9   C15  C14  121.13  3.000
 FB8  C8   N4   C5   117.82  3.000
 FB8  C16  N5   C2   127.48  3.000
 FB8  C2   N5   C4   106.62  3.000
 FB8  C16  N5   C4   125.49  3.000
 FB8  H21  C16  C18  108.27  3.000
 FB8  H21  C16  C17  106.01  3.000
 FB8  C18  C16  C17  112.66  3.000
 FB8  H21  C16  N5   105.08  3.000
 FB8  C17  C16  N5   112.61  3.000
 FB8  C18  C16  N5   111.66  3.000
 FB8  H24  C17  H23  108.73  3.000
 FB8  H24  C17  H22  107.27  3.000
 FB8  H23  C17  H22  107.83  3.000
 FB8  H24  C17  C16  113.06  3.000
 FB8  H23  C17  C16  111.29  3.000
 FB8  H22  C17  C16  108.46  3.000
 FB8  H27  C18  H26  107.93  3.000
 FB8  H27  C18  H25  107.58  3.000
 FB8  H26  C18  H25  108.04  3.000
 FB8  H27  C18  C16  109.43  3.000
 FB8  H26  C18  C16  111.62  3.000
 FB8  H25  C18  C16  112.06  3.000
 FB8  H17  C1   H16  107.52  3.000
 FB8  H17  C1   H15  108.07  3.000
 FB8  H16  C1   H15  107.77  3.000
 FB8  H17  C1   C2   108.36  3.000
 FB8  H16  C1   C2   111.95  3.000
 FB8  H15  C1   C2   112.96  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
 FB8  CONST_01  C8   N4   C5   C4    180.00   0.0  0
 FB8  CONST_02  C7   C6   C5   C4    180.00   0.0  0
 FB8  CONST_03  N1   C2   N5   C4      0.00   0.0  0
 FB8  CONST_04  C2   N1   C3   C4      0.00   0.0  0
 FB8  CONST_05  C10  C11  C12  C14     0.00   0.0  0
 FB8  CONST_06  C10  C9   C15  C14     0.00   0.0  0
 FB8  CONST_07  N2   C8   N4   C5      0.00   0.0  0
 FB8  CONST_08  N2   C7   C6   C5      0.00   0.0  0
 FB8  CONST_09  C2   N5   C4   C5    180.00   0.0  0
 FB8  CONST_10  N1   C3   C4   C5    180.00   0.0  0
 FB8  CONST_11  C8   N2   C7   C6      0.00   0.0  0
 FB8  CONST_12  C8   N4   C5   C6      0.00   0.0  0
 FB8  CONST_15  C15  C14  C12  C11     0.00   0.0  0
 FB8  CONST_16  C15  C9   C10  C11     0.00   0.0  0
 FB8  CONST_17  N4   C8   N2   C7      0.00   0.0  0
 FB8  CONST_18  N4   C5   C6   C7      0.00   0.0  0
 FB8  CONST_19  C12  C14  C15  C9      0.00   0.0  0
 FB8  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 FB8  CONST_21  N5   C4   C3   N1      0.00   0.0  0
 FB8  CONST_23  C2   N5   C4   C3      0.00   0.0  0
 FB8  CONST_24  N5   C2   N1   C3      0.00   0.0  0
 FB8  CONST_26  C1   C2   N5   C4    180.00   0.0  0
 FB8  CONST_27  N3   C9   C15  C14   180.00   0.0  0
 FB8  CONST_28  N3   C8   N4   C5    180.00   0.0  0
 FB8  CONST_29  C16  N5   C4   C5      0.00   0.0  0
 FB8  CONST_30  N3   C9   C10  C11   180.00   0.0  0
 FB8  CONST_31  N3   C8   N2   C7    180.00   0.0  0
 FB8  CONST_32  S1   C12  C11  C10   180.00   0.0  0
 FB8  CONST_33  C16  N5   C2   N1    180.00   0.0  0
 FB8  CONST_34  C16  N5   C4   C3    180.00   0.0  0
 FB8  CONST_35  C1   C2   N1   C3    180.00   0.0  0
 FB8  CONST_36  C15  C14  C12  S1    180.00   0.0  0
 FB8  CONST_37  H3   C6   C5   C4      0.00   0.0  0
 FB8  CONST_38  H4   C11  C12  C14   180.00   0.0  0
 FB8  CONST_39  H5   C7   C6   C5    180.00   0.0  0
 FB8  CONST_40  H12  C3   C4   C5      0.00   0.0  0
 FB8  CONST_41  H2   C14  C12  C11   180.00   0.0  0
 FB8  CONST_42  H19  C15  C9   C10   180.00   0.0  0
 FB8  CONST_43  H6   C10  C11  C12   180.00   0.0  0
 FB8  Var_01    C15  C9   N3   C8   -179.83  30.0  3
 FB8  Var_02    N2   C8   N3   C9      2.49  30.0  2
 FB8  Var_03    C18  C16  N5   C4   -111.28  30.0  2
 FB8  Var_04    O1   S1   C12  C14  -155.70  30.0  2
 FB8  Var_05    H15  C1   C2   N1    138.22  30.0  2
 FB8  Var_06    H7   C13  S1   C12   -58.94  30.0  3
 FB8  Var_07    H25  C18  C16  N5    -66.69  30.0  3
 FB8  Var_08    H22  C17  C16  N5   -167.23  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
 FB8  plan-1  C4   0.020
 FB8  plan-1  C5   0.020
 FB8  plan-1  N1   0.020
 FB8  plan-1  C3   0.020
 FB8  plan-1  C2   0.020
 FB8  plan-1  N5   0.020
 FB8  plan-1  C16  0.020
 FB8  plan-1  H12  0.020
 FB8  plan-1  C1   0.020
 FB8  plan-2  C14  0.020
 FB8  plan-2  C11  0.020
 FB8  plan-2  C9   0.020
 FB8  plan-2  C10  0.020
 FB8  plan-2  C12  0.020
 FB8  plan-2  N3   0.020
 FB8  plan-2  S1   0.020
 FB8  plan-2  C15  0.020
 FB8  plan-2  H2   0.020
 FB8  plan-2  H4   0.020
 FB8  plan-2  H6   0.020
 FB8  plan-2  H19  0.020
 FB8  plan-3  C4   0.020
 FB8  plan-3  C5   0.020
 FB8  plan-3  C6   0.020
 FB8  plan-3  C7   0.020
 FB8  plan-3  C8   0.020
 FB8  plan-3  N2   0.020
 FB8  plan-3  N3   0.020
 FB8  plan-3  N4   0.020
 FB8  plan-3  H3   0.020
 FB8  plan-3  H5   0.020

