# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:29:33 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24
#
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
 GV5  GV5  8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine  ligand  51  30  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GV5
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
 GV5  C10  C  CR6   0   0.414  -3.7704  -2.0937  -0.3921
 GV5  C11  C  CR16  0  -0.420  -2.7729  -1.1057  -0.4893
 GV5  C12  C  CR16  0  -0.111  -2.2041   5.0129  -0.3189
 GV5  C13  C  CR16  0  -0.127  -3.3077   4.1389  -0.2045
 GV5  C14  C  CR6   0   0.303   2.4986  -0.1362   0.8268
 GV5  C15  C  CR6   0  -0.173   3.5921  -0.9238   0.4493
 GV5  C16  C  CR16  0  -0.313   4.0434  -1.9341   1.2818
 GV5  N1   N  N     0  -0.393  -0.9740   4.5838  -0.2823
 GV5  C17  C  CR16  0  -0.071   3.3788  -2.1489   2.4763
 GV5  C18  C  CR16  0  -0.100   1.9177  -0.4453   2.0660
 GV5  C19  C  CH3   0  -0.787   3.2440  -1.1983  -2.3103
 GV5  S    S  S     0   1.220   4.4276  -0.6606  -1.1017
 GV5  O1   O  OS    0  -0.666   4.6497   0.7779  -1.2600
 GV5  C20  C  CH3   0  -0.540  -2.6296  -3.4294  -2.0721
 GV5  C1   C  CR16  0  -0.385  -0.3683   0.5304   0.2096
 GV5  O    O  OS    0  -0.651   5.5832  -1.5482  -1.1500
 GV5  N3   N  N     0  -0.376   2.3371  -1.4163   2.8527
 GV5  C    C  CR6   0   0.391   0.7379   1.4061   0.0787
 GV5  C5   C  CR16  0  -0.432   0.5268   2.7533  -0.0773
 GV5  C4   C  CR66  0   0.268  -0.7868   3.2533  -0.1151
 GV5  N2   N  N     0  -0.359  -3.1541   2.8548  -0.0358
 GV5  C3   C  CR66  0   0.159  -1.8951   2.3799   0.0285
 GV5  C2   C  CR6   0   0.043  -1.6613   0.9846   0.2033
 GV5  C6   C  CR6   0   0.113  -2.7745   0.0184   0.3291
 GV5  N4   N  NT    0  -0.508  -3.7656  -3.1870  -1.2155
 GV5  C21  C  CH3   0  -0.536  -4.7246  -4.2451  -1.0045
 GV5  C9   C  CR16  0  -0.368  -4.7700  -1.9060   0.5797
 GV5  C8   C  CR16  0  -0.232  -4.7616  -0.7833   1.3914
 GV5  C7   C  CR16  0  -0.326  -3.7801   0.1891   1.2793
 GV5  H1   H  HCR6  0   0.265  -1.9907  -1.1984  -1.2300
 GV5  H2   H  HCR6  0   0.277  -2.3667   6.0769  -0.4480
 GV5  H3   H  HCR6  0   0.274  -4.3177   4.5280  -0.2603
 GV5  H4   H  HCR6  0   0.300   4.8879  -2.5511   1.0099
 GV5  H5   H  HCR6  0   0.280   3.7049  -2.9302   3.1510
 GV5  H6   H  HCR6  0   0.292   1.0811   0.1432   2.4261
 GV5  H7   H  HCH3  0   0.295   2.3339  -0.6095  -2.2216
 GV5  H8   H  HCH3  0   0.319   3.6946  -1.0396  -3.2899
 GV5  H9   H  HCH3  0   0.303   3.0360  -2.2547  -2.1591
 GV5  H10  H  HCH3  0   0.227  -1.6933  -3.5328  -1.5132
 GV5  H11  H  HCH3  0   0.257  -2.7873  -4.3499  -2.6273
 GV5  H12  H  HCH3  0   0.236  -2.4939  -2.6290  -2.8038
 GV5  H13  H  HCR6  0   0.289  -0.1916  -0.5331   0.3138
 GV5  H14  H  HNH1  0   0.414   2.7230   1.4735  -0.4093
 GV5  H15  H  HCR6  0   0.276   1.3545   3.4450  -0.1723
 GV5  H16  H  HCH3  0   0.237  -5.7507  -3.8836  -1.1031
 GV5  H17  H  HCH3  0   0.255  -4.5780  -5.0133  -1.7584
 GV5  H18  H  HCH3  0   0.227  -4.6285  -4.7172  -0.0206
 GV5  H19  H  HCR6  0   0.266  -5.5595  -2.6329   0.7073
 GV5  H20  H  HCR6  0   0.250  -5.5415  -0.6718   2.1342
 GV5  H21  H  HCR6  0   0.239  -3.7839   1.0518   1.9299
 GV5  N    N  NH1   0  -0.813   2.0280   0.8924   0.0370

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
 GV5  N3   C17  aromatic  1.328  0.020  1.328
 GV5  N3   C18  aromatic  1.318  0.020  1.318
 GV5  C17  C16  aromatic  1.384  0.020  1.384
 GV5  C18  C14  aromatic  1.403  0.020  1.403
 GV5  C16  C15  aromatic  1.385  0.020  1.385
 GV5  C14  C15  aromatic  1.399  0.020  1.399
 GV5  C14  N    single    1.380  0.020  1.380
 GV5  C15  S    single    1.781  0.020  1.781
 GV5  N    C    single    1.389  0.020  1.389
 GV5  C5   C    aromatic  1.373  0.020  1.373
 GV5  C5   C4   aromatic  1.406  0.020  1.406
 GV5  C    C1   aromatic  1.417  0.020  1.417
 GV5  O1   S    double    1.464  0.020  1.464
 GV5  O    S    double    1.458  0.020  1.458
 GV5  N1   C4   aromatic  1.354  0.020  1.354
 GV5  N1   C12  aromatic  1.303  0.020  1.303
 GV5  S    C19  single    1.775  0.020  1.775
 GV5  C4   C3   aromatic  1.418  0.020  1.418
 GV5  C12  C13  aromatic  1.412  0.020  1.412
 GV5  C1   C2   aromatic  1.371  0.020  1.371
 GV5  C3   C2   aromatic  1.425  0.020  1.425
 GV5  C3   N2   aromatic  1.347  0.020  1.347
 GV5  C2   C6   single    1.479  0.020  1.479
 GV5  C7   C6   aromatic  1.394  0.020  1.394
 GV5  C7   C8   aromatic  1.386  0.020  1.386
 GV5  C13  N2   aromatic  1.304  0.020  1.304
 GV5  C6   C11  aromatic  1.390  0.020  1.390
 GV5  C8   C9   aromatic  1.385  0.020  1.385
 GV5  C11  C10  aromatic  1.407  0.020  1.407
 GV5  C9   C10  aromatic  1.407  0.020  1.407
 GV5  C10  N4   single    1.369  0.020  1.369
 GV5  N4   C20  single    1.443  0.020  1.443
 GV5  N4   C21  single    1.444  0.020  1.444
 GV5  C11  H1   single    0.930  0.020  1.080
 GV5  C12  H2   single    0.930  0.020  1.080
 GV5  C13  H3   single    0.930  0.020  1.080
 GV5  C16  H4   single    0.930  0.020  1.080
 GV5  C17  H5   single    0.930  0.020  1.080
 GV5  C18  H6   single    0.930  0.020  1.080
 GV5  C19  H7   single    0.970  0.020  1.090
 GV5  C19  H8   single    0.970  0.020  1.090
 GV5  C19  H9   single    0.970  0.020  1.090
 GV5  C20  H10  single    0.970  0.020  1.090
 GV5  C20  H11  single    0.970  0.020  1.090
 GV5  C20  H12  single    0.970  0.020  1.090
 GV5  C1   H13  single    0.930  0.020  1.080
 GV5  N    H14  single    0.860  0.020  1.020
 GV5  C5   H15  single    0.930  0.020  1.080
 GV5  C21  H16  single    0.970  0.020  1.090
 GV5  C21  H17  single    0.970  0.020  1.090
 GV5  C21  H18  single    0.970  0.020  1.090
 GV5  C9   H19  single    0.930  0.020  1.080
 GV5  C8   H20  single    0.930  0.020  1.080
 GV5  C7   H21  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
 GV5  C9   C10  N4   121.64  3.000
 GV5  N4   C10  C11  121.12  3.000
 GV5  C9   C10  C11  117.24  3.000
 GV5  H1   C11  C6   118.25  3.000
 GV5  H1   C11  C10  119.99  3.000
 GV5  C6   C11  C10  121.74  3.000
 GV5  H2   C12  N1   117.91  3.000
 GV5  H2   C12  C13  119.99  3.000
 GV5  N1   C12  C13  122.10  3.000
 GV5  H3   C13  N2   118.02  3.000
 GV5  H3   C13  C12  120.12  3.000
 GV5  N2   C13  C12  121.85  3.000
 GV5  N    C14  C18  121.91  3.000
 GV5  N    C14  C15  122.12  3.000
 GV5  C18  C14  C15  115.96  3.000
 GV5  S    C15  C16  118.58  3.000
 GV5  S    C15  C14  121.21  3.000
 GV5  C16  C15  C14  120.21  3.000
 GV5  H4   C16  C17  120.25  3.000
 GV5  H4   C16  C15  121.34  3.000
 GV5  C17  C16  C15  118.41  3.000
 GV5  C4   N1   C12  117.23  3.000
 GV5  H5   C17  N3   117.24  3.000
 GV5  H5   C17  C16  120.36  3.000
 GV5  N3   C17  C16  122.40  3.000
 GV5  H6   C18  N3   116.56  3.000
 GV5  H6   C18  C14  119.54  3.000
 GV5  N3   C18  C14  123.90  3.000
 GV5  H9   C19  H8   110.22  3.000
 GV5  H9   C19  H7   110.76  3.000
 GV5  H8   C19  H7   109.90  3.000
 GV5  H9   C19  S    109.10  3.000
 GV5  H8   C19  S    107.00  3.000
 GV5  H7   C19  S    109.78  3.000
 GV5  O    S    O1   118.31  3.000
 GV5  O    S    C19  108.75  3.000
 GV5  O1   S    C19  108.98  3.000
 GV5  C19  S    C15  103.62  3.000
 GV5  O    S    C15  108.10  3.000
 GV5  O1   S    C15  108.09  3.000
 GV5  H12  C20  H11  107.23  3.000
 GV5  H12  C20  H10  107.73  3.000
 GV5  H11  C20  H10  107.75  3.000
 GV5  H12  C20  N4   111.85  3.000
 GV5  H11  C20  N4   109.35  3.000
 GV5  H10  C20  N4   112.69  3.000
 GV5  H13  C1   C2   118.67  3.000
 GV5  H13  C1   C    119.23  3.000
 GV5  C2   C1   C    122.09  3.000
 GV5  C18  N3   C17  119.13  3.000
 GV5  C5   C    N    120.15  3.000
 GV5  C5   C    C1   119.80  3.000
 GV5  N    C    C1   119.95  3.000
 GV5  H15  C5   C4   118.99  3.000
 GV5  H15  C5   C    121.29  3.000
 GV5  C4   C5   C    119.72  3.000
 GV5  C3   C4   C5   120.55  3.000
 GV5  C3   C4   N1   120.64  3.000
 GV5  C5   C4   N1   118.81  3.000
 GV5  C3   N2   C13  117.60  3.000
 GV5  C2   C3   N2   120.28  3.000
 GV5  N2   C3   C4   120.55  3.000
 GV5  C2   C3   C4   119.14  3.000
 GV5  C6   C2   C3   121.76  3.000
 GV5  C6   C2   C1   119.54  3.000
 GV5  C3   C2   C1   118.67  3.000
 GV5  C7   C6   C2   121.39  3.000
 GV5  C7   C6   C11  120.06  3.000
 GV5  C2   C6   C11  118.50  3.000
 GV5  C21  N4   C20  119.11  3.000
 GV5  C21  N4   C10  119.69  3.000
 GV5  C20  N4   C10  119.60  3.000
 GV5  H18  C21  H17  107.86  3.000
 GV5  H18  C21  H16  107.83  3.000
 GV5  H17  C21  H16  107.35  3.000
 GV5  H18  C21  N4   112.88  3.000
 GV5  H17  C21  N4   109.11  3.000
 GV5  H16  C21  N4   111.61  3.000
 GV5  H19  C9   C8   118.71  3.000
 GV5  H19  C9   C10  120.73  3.000
 GV5  C8   C9   C10  120.57  3.000
 GV5  H20  C8   C7   119.55  3.000
 GV5  H20  C8   C9   118.75  3.000
 GV5  C7   C8   C9   121.70  3.000
 GV5  H21  C7   C8   120.59  3.000
 GV5  H21  C7   C6   120.71  3.000
 GV5  C8   C7   C6   118.69  3.000
 GV5  H14  N    C    116.08  3.000
 GV5  H14  N    C14  116.56  3.000
 GV5  C    N    C14  125.12  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
 GV5  CONST_01  C2   C6   C11  C10  180.00   0.0  0
 GV5  CONST_02  C7   C6   C11  C10    0.00   0.0  0
 GV5  CONST_03  C7   C8   C9   C10    0.00   0.0  0
 GV5  CONST_06  C8   C7   C6   C11    0.00   0.0  0
 GV5  CONST_07  C8   C9   C10  C11    0.00   0.0  0
 GV5  CONST_08  C5   C4   N1   C12  180.00   0.0  0
 GV5  CONST_09  C3   C4   N1   C12    0.00   0.0  0
 GV5  CONST_10  C3   N2   C13  C12    0.00   0.0  0
 GV5  CONST_11  C4   N1   C12  C13    0.00   0.0  0
 GV5  CONST_12  C4   C3   N2   C13    0.00   0.0  0
 GV5  CONST_13  C2   C3   N2   C13  180.00   0.0  0
 GV5  CONST_14  C17  N3   C18  C14    0.00   0.0  0
 GV5  CONST_15  C17  C16  C15  C14    0.00   0.0  0
 GV5  CONST_16  N3   C17  C16  C15    0.00   0.0  0
 GV5  CONST_17  N3   C18  C14  C15    0.00   0.0  0
 GV5  CONST_18  C18  N3   C17  C16    0.00   0.0  0
 GV5  CONST_19  C18  C14  C15  C16    0.00   0.0  0
 GV5  CONST_20  C    C5   C4   N1   180.00   0.0  0
 GV5  CONST_21  C2   C3   C4   N1   180.00   0.0  0
 GV5  CONST_22  N2   C3   C4   N1     0.00   0.0  0
 GV5  CONST_23  N2   C13  C12  N1     0.00   0.0  0
 GV5  CONST_24  C4   C5   C    C1     0.00   0.0  0
 GV5  CONST_25  C4   C3   C2   C1     0.00   0.0  0
 GV5  CONST_26  N2   C3   C2   C1   180.00   0.0  0
 GV5  CONST_28  C3   C4   C5   C      0.00   0.0  0
 GV5  CONST_29  C3   C2   C1   C      0.00   0.0  0
 GV5  CONST_30  C6   C2   C1   C    180.00   0.0  0
 GV5  CONST_31  C2   C1   C    C5     0.00   0.0  0
 GV5  CONST_32  C2   C3   C4   C5     0.00   0.0  0
 GV5  CONST_33  N2   C3   C4   C5   180.00   0.0  0
 GV5  CONST_34  C6   C2   C3   C4   180.00   0.0  0
 GV5  CONST_35  C6   C2   C3   N2     0.00   0.0  0
 GV5  CONST_37  C8   C7   C6   C2   180.00   0.0  0
 GV5  CONST_38  C9   C8   C7   C6     0.00   0.0  0
 GV5  CONST_39  C9   C10  C11  C6     0.00   0.0  0
 GV5  CONST_40  N    C14  C15  C16  180.00   0.0  0
 GV5  CONST_41  S    C15  C16  C17  180.00   0.0  0
 GV5  CONST_42  S    C15  C14  C18  180.00   0.0  0
 GV5  CONST_43  N    C14  C18  N3   180.00   0.0  0
 GV5  CONST_44  C4   C5   C    N    180.00   0.0  0
 GV5  CONST_45  C2   C1   C    N    180.00   0.0  0
 GV5  CONST_46  N4   C10  C11  C6   180.00   0.0  0
 GV5  CONST_47  C8   C9   C10  N4   180.00   0.0  0
 GV5  CONST_48  H20  C8   C9   C10  180.00   0.0  0
 GV5  CONST_49  H21  C7   C6   C11  180.00   0.0  0
 GV5  CONST_50  H19  C9   C10  C11  180.00   0.0  0
 GV5  CONST_51  H4   C16  C15  C14  180.00   0.0  0
 GV5  CONST_52  H5   C17  C16  C15  180.00   0.0  0
 GV5  CONST_53  H6   C18  C14  C15  180.00   0.0  0
 GV5  CONST_54  H15  C5   C4   N1     0.00   0.0  0
 GV5  CONST_55  H3   C13  C12  N1   180.00   0.0  0
 GV5  CONST_56  H13  C1   C    C5   180.00   0.0  0
 GV5  CONST_57  H2   C12  N1   C4   180.00   0.0  0
 GV5  CONST_58  H1   C11  C6   C2     0.00   0.0  0
 GV5  CONST_59  C20  N4   C10  C11    0.00   0.0  0
 GV5  CONST_60  C21  N4   C10  C11  180.00   0.0  0
 GV5  CONST_61  C9   C10  N4   C20  180.00   0.0  0
 GV5  CONST_62  C9   C10  N4   C21    0.00   0.0  0
 GV5  Var_01    C5   C    N    C14  142.40  30.0  2
 GV5  Var_02    C    N    C14  C15  156.63  30.0  2
 GV5  Var_03    O1   S    C15  C14   45.87  30.0  2
 GV5  Var_04    H10  C20  N4   C10   58.50  30.0  3
 GV5  Var_05    H16  C21  N4   C10   60.66  30.0  3
 GV5  Var_06    H7   C19  S    C15   59.57  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
 GV5  plan-1  C14  0.020
 GV5  plan-1  C15  0.020
 GV5  plan-1  C16  0.020
 GV5  plan-1  C17  0.020
 GV5  plan-1  C18  0.020
 GV5  plan-1  S    0.020
 GV5  plan-1  N3   0.020
 GV5  plan-1  H4   0.020
 GV5  plan-1  H5   0.020
 GV5  plan-1  H6   0.020
 GV5  plan-1  N    0.020
 GV5  plan-2  C10  0.020
 GV5  plan-2  C11  0.020
 GV5  plan-2  C2   0.020
 GV5  plan-2  C6   0.020
 GV5  plan-2  N4   0.020
 GV5  plan-2  C9   0.020
 GV5  plan-2  C8   0.020
 GV5  plan-2  C7   0.020
 GV5  plan-2  H1   0.020
 GV5  plan-2  H19  0.020
 GV5  plan-2  H20  0.020
 GV5  plan-2  H21  0.020
 GV5  plan-3  C12  0.020
 GV5  plan-3  C13  0.020
 GV5  plan-3  N1   0.020
 GV5  plan-3  C1   0.020
 GV5  plan-3  C    0.020
 GV5  plan-3  C5   0.020
 GV5  plan-3  C4   0.020
 GV5  plan-3  N2   0.020
 GV5  plan-3  C3   0.020
 GV5  plan-3  C2   0.020
 GV5  plan-3  C6   0.020
 GV5  plan-3  H2   0.020
 GV5  plan-3  H3   0.020
 GV5  plan-3  H13  0.020
 GV5  plan-3  H15  0.020
 GV5  plan-3  N    0.020
 GV5  plan-4  C10  0.020
 GV5  plan-4  C20  0.020
 GV5  plan-4  N4   0.020
 GV5  plan-4  C21  0.020

