# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 07:42:30 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C(=O)NCc5ccccc5
#
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
 788  788  N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide  ligand  49  30  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_788
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
 788  O23   O  O     0  -0.473   1.6348  -1.6567  -0.2464
 788  C14   C  C     0   0.544   1.8001  -0.5346   0.2080
 788  N15   N  NH1   0  -0.647   2.9291  -0.1300   0.8137
 788  C16   C  CH2   0  -0.341   4.1099  -0.9483   0.9565
 788  C17   C  CR6   0   0.099   5.3493  -0.2535   0.4501
 788  C22   C  CR16  0  -0.310   6.5325  -0.3210   1.1780
 788  C21   C  CR16  0  -0.240   7.6909   0.2852   0.7077
 788  C20   C  CR16  0  -0.268   7.6748   0.9746  -0.4965
 788  C19   C  CR16  0  -0.240   6.4954   1.0502  -1.2281
 788  C18   C  CR16  0  -0.292   5.3414   0.4398  -0.7583
 788  C3    C  CR6   0  -0.040   0.7163   0.4954   0.1141
 788  C2    C  CR16  0  -0.290   0.9805   1.8665   0.0468
 788  C4    C  CR16  0  -0.323  -0.5891   0.0375   0.0493
 788  C5    C  CR66  0   0.434  -1.6356   0.9427  -0.0578
 788  N10   N  N     0  -0.622  -2.9810   0.5771  -0.1106
 788  C11   C  CR5   0   0.388  -3.6612  -0.6058  -0.1062
 788  C25   C  CR6   0  -0.014  -3.1015  -1.9594  -0.1751
 788  C30   C  CR16  0  -0.261  -3.3552  -2.8585   0.8567
 788  C29   C  CR16  0  -0.242  -2.8690  -4.1559   0.7794
 788  C28   C  CR16  0  -0.249  -2.1343  -4.5594  -0.3269
 788  C27   C  CR16  0  -0.228  -1.8901  -3.6666  -1.3633
 788  C26   C  CR16  0  -0.277  -2.3759  -2.3710  -1.2922
 788  N12   N  N     0  -0.297  -4.9466  -0.3539  -0.0699
 788  N13   N  N     0  -0.315  -5.1382   0.9719  -0.0642
 788  C9    C  CR56  0   0.397  -3.9592   1.5327  -0.0941
 788  C8    C  CR6   0   0.180  -3.6105   2.9259  -0.1318
 788  C24   C  CH3   0  -0.733  -4.7039   3.9348  -0.1579
 788  N7    N  N     0  -0.415  -2.3753   3.2848  -0.1470
 788  C6    C  CR66  0   0.172  -1.3855   2.3274  -0.0933
 788  C1    C  CR16  0  -0.304  -0.0584   2.7637  -0.0550
 788  H15   H  HNH1  0   0.412   2.9375   0.7597   1.2870
 788  H161  H  HCH2  0   0.265   4.2468  -1.2287   2.0038
 788  H162  H  HCH2  0   0.273   3.9459  -1.8739   0.4046
 788  H22   H  HCR6  0   0.252   6.5494  -0.8514   2.1230
 788  H18   H  HCR6  0   0.250   4.4281   0.5075  -1.3374
 788  H21   H  HCR6  0   0.256   8.6032   0.2221   1.2867
 788  H20   H  HCR6  0   0.256   8.5737   1.4539  -0.8622
 788  H19   H  HCR6  0   0.256   6.4741   1.5871  -2.1679
 788  H2    H  HCR6  0   0.269   1.9960   2.2405   0.0531
 788  H4    H  HCR6  0   0.300  -0.7687  -1.0251   0.0975
 788  H1    H  HCR6  0   0.282   0.1307   3.8275  -0.1049
 788  H30   H  HCR6  0   0.265  -3.9247  -2.5413   1.7207
 788  H26   H  HCR6  0   0.273  -2.1914  -1.6782  -2.1039
 788  H29   H  HCR6  0   0.266  -3.0639  -4.8512   1.5850
 788  H28   H  HCR6  0   0.266  -1.7541  -5.5709  -0.3838
 788  H27   H  HCR6  0   0.266  -1.3257  -3.9812  -2.2308
 788  H241  H  HCH3  0   0.267  -5.3393   3.8348   0.7230
 788  H242  H  HCH3  0   0.266  -4.2891   4.9390  -0.1846
 788  H243  H  HCH3  0   0.267  -5.3428   3.7895  -1.0300

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
 788  O23  C14   double    1.222  0.020  1.222
 788  C14  N15   single    1.344  0.020  1.344
 788  C14  C3    single    1.498  0.020  1.498
 788  N15  C16   single    1.444  0.020  1.444
 788  C16  C17   single    1.508  0.020  1.508
 788  C17  C22   aromatic  1.391  0.020  1.391
 788  C17  C18   aromatic  1.393  0.020  1.393
 788  C22  C21   aromatic  1.389  0.020  1.389
 788  C21  C20   aromatic  1.388  0.020  1.388
 788  C20  C19   aromatic  1.390  0.020  1.390
 788  C19  C18   aromatic  1.387  0.020  1.387
 788  C3   C2    aromatic  1.398  0.020  1.398
 788  C3   C4    aromatic  1.385  0.020  1.385
 788  C2   C1    aromatic  1.376  0.020  1.376
 788  C4   C5    aromatic  1.388  0.020  1.388
 788  C5   N10   aromatic  1.395  0.020  1.395
 788  C5   C6    aromatic  1.408  0.020  1.408
 788  N10  C11   aromatic  1.364  0.020  1.364
 788  N10  C9    aromatic  1.368  0.020  1.368
 788  C11  C25   single    1.466  0.020  1.466
 788  C11  N12   aromatic  1.310  0.020  1.310
 788  C25  C30   aromatic  1.392  0.020  1.392
 788  C25  C26   aromatic  1.394  0.020  1.394
 788  C30  C29   aromatic  1.388  0.020  1.388
 788  C29  C28   aromatic  1.388  0.020  1.388
 788  C28  C27   aromatic  1.390  0.020  1.390
 788  C27  C26   aromatic  1.386  0.020  1.386
 788  N12  N13   aromatic  1.340  0.020  1.340
 788  N13  C9    aromatic  1.306  0.020  1.306
 788  C9   C8    aromatic  1.437  0.020  1.437
 788  C8   C24   single    1.488  0.020  1.488
 788  C8   N7    aromatic  1.286  0.020  1.286
 788  N7   C6    aromatic  1.378  0.020  1.378
 788  C6   C1    aromatic  1.397  0.020  1.397
 788  N15  H15   single    0.860  0.020  1.020
 788  C16  H161  single    0.970  0.020  1.090
 788  C16  H162  single    0.970  0.020  1.090
 788  C22  H22   single    0.930  0.020  1.080
 788  C18  H18   single    0.930  0.020  1.080
 788  C21  H21   single    0.930  0.020  1.080
 788  C20  H20   single    0.930  0.020  1.080
 788  C19  H19   single    0.930  0.020  1.080
 788  C2   H2    single    0.930  0.020  1.080
 788  C4   H4    single    0.930  0.020  1.080
 788  C1   H1    single    0.930  0.020  1.080
 788  C30  H30   single    0.930  0.020  1.080
 788  C26  H26   single    0.930  0.020  1.080
 788  C29  H29   single    0.930  0.020  1.080
 788  C28  H28   single    0.930  0.020  1.080
 788  C27  H27   single    0.930  0.020  1.080
 788  C24  H241  single    0.970  0.020  1.090
 788  C24  H242  single    0.970  0.020  1.090
 788  C24  H243  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
 788  C3    C14  N15   115.41  3.000
 788  C3    C14  O23   120.68  3.000
 788  N15   C14  O23   123.91  3.000
 788  H15   N15  C16   116.56  3.000
 788  H15   N15  C14   118.99  3.000
 788  C16   N15  C14   124.14  3.000
 788  H162  C16  H161  106.63  3.000
 788  H162  C16  C17   110.17  3.000
 788  H161  C16  C17   109.69  3.000
 788  H162  C16  N15   107.95  3.000
 788  H161  C16  N15   110.04  3.000
 788  C17   C16  N15   112.20  3.000
 788  C18   C17  C22   118.88  3.000
 788  C18   C17  C16   121.04  3.000
 788  C22   C17  C16   120.06  3.000
 788  H22   C22  C21   119.71  3.000
 788  H22   C22  C17   119.57  3.000
 788  C21   C22  C17   120.72  3.000
 788  H21   C21  C20   120.19  3.000
 788  H21   C21  C22   119.75  3.000
 788  C20   C21  C22   120.06  3.000
 788  H20   C20  C19   120.19  3.000
 788  H20   C20  C21   120.24  3.000
 788  C19   C20  C21   119.58  3.000
 788  H19   C19  C18   119.72  3.000
 788  H19   C19  C20   120.04  3.000
 788  C18   C19  C20   120.24  3.000
 788  H18   C18  C19   119.51  3.000
 788  H18   C18  C17   119.97  3.000
 788  C19   C18  C17   120.52  3.000
 788  C4    C3   C2    120.01  3.000
 788  C4    C3   C14   117.23  3.000
 788  C2    C3   C14   122.73  3.000
 788  H2    C2   C1    118.91  3.000
 788  H2    C2   C3    121.06  3.000
 788  C1    C2   C3    120.02  3.000
 788  H4    C4   C5    121.36  3.000
 788  H4    C4   C3    118.71  3.000
 788  C5    C4   C3    119.92  3.000
 788  C6    C5   N10   115.35  3.000
 788  C6    C5   C4    120.64  3.000
 788  N10   C5   C4    123.99  3.000
 788  C9    N10  C11   104.43  3.000
 788  C9    N10  C5    120.41  3.000
 788  C11   N10  C5    135.05  3.000
 788  N12   C11  C25   123.58  3.000
 788  N12   C11  N10   108.81  3.000
 788  C25   C11  N10   127.58  3.000
 788  C26   C25  C30   119.88  3.000
 788  C26   C25  C11   120.58  3.000
 788  C30   C25  C11   119.46  3.000
 788  H30   C30  C29   120.19  3.000
 788  H30   C30  C25   119.89  3.000
 788  C29   C30  C25   119.92  3.000
 788  H29   C29  C28   120.14  3.000
 788  H29   C29  C30   119.75  3.000
 788  C28   C29  C30   120.11  3.000
 788  H28   C28  C27   119.98  3.000
 788  H28   C28  C29   119.97  3.000
 788  C27   C28  C29   120.05  3.000
 788  H27   C27  C26   119.74  3.000
 788  H27   C27  C28   120.19  3.000
 788  C26   C27  C28   120.06  3.000
 788  H26   C26  C27   120.00  3.000
 788  H26   C26  C25   120.03  3.000
 788  C27   C26  C25   119.98  3.000
 788  N13   N12  C11   109.31  3.000
 788  C9    N13  N12   107.21  3.000
 788  C8    C9   N13   129.51  3.000
 788  C8    C9   N10   120.24  3.000
 788  N13   C9   N10   110.24  3.000
 788  N7    C8   C24   121.08  3.000
 788  N7    C8   C9    120.26  3.000
 788  C24   C8   C9    118.66  3.000
 788  H243  C24  H242  109.09  3.000
 788  H243  C24  H241  107.00  3.000
 788  H242  C24  H241  109.08  3.000
 788  H243  C24  C8    110.74  3.000
 788  H242  C24  C8    110.27  3.000
 788  H241  C24  C8    110.59  3.000
 788  C6    N7   C8    119.70  3.000
 788  C1    C6   N7    117.79  3.000
 788  C1    C6   C5    118.37  3.000
 788  N7    C6   C5    123.83  3.000
 788  H1    C1   C6    118.15  3.000
 788  H1    C1   C2    120.83  3.000
 788  C6    C1   C2    121.01  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
 788  CONST_01  C20   C21  C22  C17     0.00   0.0  0
 788  CONST_02  C20   C19  C18  C17     0.00   0.0  0
 788  CONST_03  C19   C18  C17  C22     0.00   0.0  0
 788  CONST_04  C19   C20  C21  C22     0.00   0.0  0
 788  CONST_05  C18   C17  C22  C21     0.00   0.0  0
 788  CONST_06  C18   C19  C20  C21     0.00   0.0  0
 788  CONST_07  C6    C1   C2   C3      0.00   0.0  0
 788  CONST_08  N10   C5   C4   C3    180.00   0.0  0
 788  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 788  CONST_10  C5    C4   C3   C2      0.00   0.0  0
 788  CONST_11  C5    C6   C1   C2      0.00   0.0  0
 788  CONST_12  N7    C6   C1   C2    180.00   0.0  0
 788  CONST_13  C1    C2   C3   C4      0.00   0.0  0
 788  CONST_14  C11   N10  C5   C4      0.00   0.0  0
 788  CONST_15  C9    N10  C5   C4    180.00   0.0  0
 788  CONST_16  N7    C6   C5   C4    180.00   0.0  0
 788  CONST_17  C1    C6   C5   C4      0.00   0.0  0
 788  CONST_18  C25   C11  N10  C5      0.00   0.0  0
 788  CONST_19  N12   C11  N10  C5    180.00   0.0  0
 788  CONST_20  N13   C9   N10  C5    180.00   0.0  0
 788  CONST_21  C8    C9   N10  C5      0.00   0.0  0
 788  CONST_22  C8    N7   C6   C5      0.00   0.0  0
 788  CONST_23  N7    C6   C5   N10     0.00   0.0  0
 788  CONST_24  C1    C6   C5   N10   180.00   0.0  0
 788  CONST_27  N13   N12  C11  N10     0.00   0.0  0
 788  CONST_28  N12   N13  C9   N10     0.00   0.0  0
 788  CONST_29  N7    C8   C9   N10     0.00   0.0  0
 788  CONST_30  C6    C5   N10  C11   180.00   0.0  0
 788  CONST_31  N13   C9   N10  C11     0.00   0.0  0
 788  CONST_32  C8    C9   N10  C11   180.00   0.0  0
 788  CONST_33  C29   C30  C25  C11   180.00   0.0  0
 788  CONST_34  C27   C26  C25  C11   180.00   0.0  0
 788  CONST_35  C9    N13  N12  C11     0.00   0.0  0
 788  CONST_36  C9    N10  C11  C25   180.00   0.0  0
 788  CONST_37  N13   N12  C11  C25   180.00   0.0  0
 788  CONST_38  C28   C29  C30  C25     0.00   0.0  0
 788  CONST_39  C28   C27  C26  C25     0.00   0.0  0
 788  CONST_41  C27   C26  C25  C30     0.00   0.0  0
 788  CONST_42  C27   C28  C29  C30     0.00   0.0  0
 788  CONST_43  C26   C25  C30  C29     0.00   0.0  0
 788  CONST_44  C26   C27  C28  C29     0.00   0.0  0
 788  CONST_46  C9    N10  C11  N12     0.00   0.0  0
 788  CONST_47  C8    C9   N13  N12   180.00   0.0  0
 788  CONST_48  N7    C8   C9   N13   180.00   0.0  0
 788  CONST_49  C6    C5   N10  C9      0.00   0.0  0
 788  CONST_50  C6    N7   C8   C9      0.00   0.0  0
 788  CONST_51  C1    C6   N7   C8    180.00   0.0  0
 788  CONST_52  C1    C2   C3   C14   180.00   0.0  0
 788  CONST_53  C5    C4   C3   C14   180.00   0.0  0
 788  CONST_54  C21   C22  C17  C16   180.00   0.0  0
 788  CONST_55  C19   C18  C17  C16   180.00   0.0  0
 788  CONST_56  C24   C8   C9   N10   180.00   0.0  0
 788  CONST_57  C24   C8   C9   N13     0.00   0.0  0
 788  CONST_58  C6    N7   C8   C24   180.00   0.0  0
 788  CONST_59  H21   C21  C22  C17   180.00   0.0  0
 788  CONST_60  H19   C19  C18  C17   180.00   0.0  0
 788  CONST_61  H18   C18  C17  C22   180.00   0.0  0
 788  CONST_62  H20   C20  C21  C22   180.00   0.0  0
 788  CONST_63  H22   C22  C21  C20   180.00   0.0  0
 788  CONST_64  H1    C1   C2   C3    180.00   0.0  0
 788  CONST_65  H4    C4   C3   C2    180.00   0.0  0
 788  CONST_66  H2    C2   C3   C4    180.00   0.0  0
 788  CONST_67  H30   C30  C25  C11     0.00   0.0  0
 788  CONST_68  H26   C26  C25  C11     0.00   0.0  0
 788  CONST_69  H29   C29  C30  C25   180.00   0.0  0
 788  CONST_70  H27   C27  C26  C25   180.00   0.0  0
 788  CONST_71  H28   C28  C29  C30   180.00   0.0  0
 788  CONST_72  C3    C14  N15  C16   180.00   0.0  0
 788  CONST_73  H15   N15  C14  C3      0.00   0.0  0
 788  CONST_74  C16   N15  C14  O23     0.00   0.0  0
 788  Var_01    C2    C3   C14  O23  -150.96  30.0  2
 788  Var_02    C22   C17  C16  N15   136.97  30.0  2
 788  Var_03    H241  C24  C8   C9     59.24  30.0  2
 788  Var_04    C17   C16  N15  C14   127.43  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
 788  plan-1  C16  0.020
 788  plan-1  C17  0.020
 788  plan-1  C22  0.020
 788  plan-1  C21  0.020
 788  plan-1  C20  0.020
 788  plan-1  C19  0.020
 788  plan-1  C18  0.020
 788  plan-1  H22  0.020
 788  plan-1  H18  0.020
 788  plan-1  H21  0.020
 788  plan-1  H20  0.020
 788  plan-1  H19  0.020
 788  plan-2  C11  0.020
 788  plan-2  C25  0.020
 788  plan-2  C30  0.020
 788  plan-2  C29  0.020
 788  plan-2  C28  0.020
 788  plan-2  C27  0.020
 788  plan-2  C26  0.020
 788  plan-2  H30  0.020
 788  plan-2  H26  0.020
 788  plan-2  H29  0.020
 788  plan-2  H28  0.020
 788  plan-2  H27  0.020
 788  plan-3  C14  0.020
 788  plan-3  C3   0.020
 788  plan-3  C2   0.020
 788  plan-3  C4   0.020
 788  plan-3  C5   0.020
 788  plan-3  N10  0.020
 788  plan-3  C11  0.020
 788  plan-3  C25  0.020
 788  plan-3  N12  0.020
 788  plan-3  N13  0.020
 788  plan-3  C9   0.020
 788  plan-3  C8   0.020
 788  plan-3  C24  0.020
 788  plan-3  N7   0.020
 788  plan-3  C6   0.020
 788  plan-3  C1   0.020
 788  plan-3  H2   0.020
 788  plan-3  H4   0.020
 788  plan-3  H1   0.020
 788  plan-4  O23  0.020
 788  plan-4  C14  0.020
 788  plan-4  N15  0.020
 788  plan-4  C16  0.020
 788  plan-4  C3   0.020
 788  plan-4  H15  0.020

