# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 07:19:34 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)n2nc(nc2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl
#
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
 G87  G87  N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide  ligand  39  26  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G87
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
 G87  C13  C   CR5   0   0.129  -0.3698   1.4643  -0.1107
 G87  C16  C   CR6   0   0.709  -2.8116  -0.5723  -1.2530
 G87  C01  C   CH3   0  -0.720   1.2325  -3.8087   0.4818
 G87  C02  C   CR6   0   0.167   2.0675  -2.5993   0.1986
 G87  C03  C   CR6   0  -0.139   1.7183  -1.3368   0.6697
 G87  C04  C   CR6   0   0.430   2.4846  -0.1974   0.4117
 G87  C05  C   CR6   0  -0.089   3.6599  -0.3494  -0.3230
 G87  C06  C   CR16  0  -0.200   4.0274  -1.5884  -0.8169
 G87  C07  C   CR16  0  -0.319   3.2300  -2.6901  -0.5598
 G87  CL   CL  CL    0  -0.084   4.6964   1.0002  -0.5812
 G87  N09  N   NC1   0  -0.807   2.1198   1.0727   0.8985
 G87  S10  S   S     0   1.361   1.2747   2.1145  -0.0716
 G87  O11  O   OS    0  -0.620   1.8065   1.9939  -1.4085
 G87  O12  O   OS    0  -0.627   1.2228   3.3753   0.6315
 G87  N14  N   N     0  -0.232  -0.7091   0.6087  -1.0415
 G87  N15  N   N     0  -0.435  -1.9482   0.2937  -0.6460
 G87  C17  C   CR16  0  -0.554  -4.0324  -0.7240  -0.6623
 G87  C18  C   CR6   0   0.561  -4.3085   0.0229   0.5142
 G87  N19  N   N     0  -0.516  -3.4692   0.8496   1.0853
 G87  C20  C   CR56  0   0.620  -2.2865   0.9787   0.4959
 G87  N21  N   N     0  -0.462  -1.2610   1.7370   0.8446
 G87  O22  O   O2    0  -0.448  -5.5041  -0.1616   1.0303
 G87  C23  C   CH3   0  -0.422  -5.8553   0.5590   2.2115
 G87  O24  O   O2    0  -0.414  -2.3367  -1.1374  -2.3264
 G87  C25  C   CH3   0  -0.445  -3.1837  -2.0418  -3.0414
 G87  H1   H   HCH3  0   0.259   1.1589  -4.0018   1.5526
 G87  H2   H   HCH3  0   0.255   0.2159  -3.6888   0.1050
 G87  H3   H   HCH3  0   0.259   1.6631  -4.6895   0.0104
 G87  H4   H   HCR6  0   0.290   4.9370  -1.6966  -1.3908
 G87  H5   H   HCR6  0   0.277   3.5297  -3.6554  -0.9466
 G87  H6   H   HNC1  0   0.431   1.8780   1.1413   1.8822
 G87  H7   H   HCR6  0   0.327  -4.7801  -1.3876  -1.0692
 G87  H8   H   HCH3  0   0.243  -5.2039   0.2950   3.0439
 G87  H9   H   HCH3  0   0.243  -5.8106   1.6351   2.0476
 G87  H10  H   HCH3  0   0.258  -6.8758   0.2668   2.4390
 G87  H11  H   HCH3  0   0.258  -4.0940  -1.5410  -3.3701
 G87  H12  H   HCH3  0   0.284  -2.6119  -2.3634  -3.9051
 G87  H13  H   HCH3  0   0.258  -3.4347  -2.9056  -2.4256
 G87  CL1  CL  CL    0  -0.084   0.3029  -1.1768   1.6494

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
 G87  O12  S10  double    1.444  0.020  1.444
 G87  O11  S10  double    1.444  0.020  1.444
 G87  CL1  C03  single    1.729  0.020  1.729
 G87  S10  C13  single    1.769  0.020  1.769
 G87  S10  N09  single    1.655  0.020  1.655
 G87  O24  C25  single    1.431  0.020  1.431
 G87  O24  C16  single    1.303  0.020  1.303
 G87  N14  C13  aromatic  1.309  0.020  1.309
 G87  N14  N15  aromatic  1.338  0.020  1.338
 G87  C13  N21  aromatic  1.335  0.020  1.335
 G87  C01  C02  single    1.497  0.020  1.497
 G87  C16  N15  aromatic  1.365  0.020  1.365
 G87  C16  C17  aromatic  1.365  0.020  1.365
 G87  N15  C20  aromatic  1.374  0.020  1.374
 G87  C03  C02  aromatic  1.392  0.020  1.392
 G87  C03  C04  aromatic  1.397  0.020  1.397
 G87  N09  C04  single    1.408  0.020  1.408
 G87  N21  C20  aromatic  1.322  0.020  1.322
 G87  C02  C07  aromatic  1.391  0.020  1.391
 G87  C20  N19  aromatic  1.328  0.020  1.328
 G87  C17  C18  aromatic  1.421  0.020  1.421
 G87  C04  C05  aromatic  1.394  0.020  1.394
 G87  N19  C18  aromatic  1.309  0.020  1.309
 G87  C18  O22  single    1.315  0.020  1.315
 G87  C07  C06  aromatic  1.384  0.020  1.384
 G87  C05  C06  aromatic  1.383  0.020  1.383
 G87  C05  CL   single    1.721  0.020  1.721
 G87  O22  C23  single    1.427  0.020  1.427
 G87  C01  H1   single    0.970  0.020  1.090
 G87  C01  H2   single    0.970  0.020  1.090
 G87  C01  H3   single    0.970  0.020  1.090
 G87  C06  H4   single    0.930  0.020  1.080
 G87  C07  H5   single    0.930  0.020  1.080
 G87  N09  H6   single    0.890  0.020  1.040
 G87  C17  H7   single    0.930  0.020  1.080
 G87  C23  H8   single    0.970  0.020  1.090
 G87  C23  H9   single    0.970  0.020  1.090
 G87  C23  H10  single    0.970  0.020  1.090
 G87  C25  H11  single    0.970  0.020  1.090
 G87  C25  H12  single    0.970  0.020  1.090
 G87  C25  H13  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
 G87  N21  C13  N14  118.00  3.000
 G87  N21  C13  S10  121.99  3.000
 G87  N14  C13  S10  119.80  3.000
 G87  O24  C16  C17  129.39  3.000
 G87  C17  C16  N15  116.34  3.000
 G87  O24  C16  N15  114.27  3.000
 G87  H3   C01  H2   107.95  3.000
 G87  H3   C01  H1   107.99  3.000
 G87  H2   C01  H1   107.20  3.000
 G87  H3   C01  C02  110.58  3.000
 G87  H2   C01  C02  111.45  3.000
 G87  H1   C01  C02  111.50  3.000
 G87  C07  C02  C03  116.96  3.000
 G87  C07  C02  C01  121.11  3.000
 G87  C03  C02  C01  121.93  3.000
 G87  CL1  C03  C04  118.57  3.000
 G87  C04  C03  C02  122.65  3.000
 G87  CL1  C03  C02  118.76  3.000
 G87  N09  C04  C05  119.92  3.000
 G87  C05  C04  C03  118.08  3.000
 G87  N09  C04  C03  121.98  3.000
 G87  CL   C05  C06  119.25  3.000
 G87  CL   C05  C04  120.08  3.000
 G87  C06  C05  C04  120.64  3.000
 G87  H4   C06  C07  120.25  3.000
 G87  H4   C06  C05  120.18  3.000
 G87  C07  C06  C05  119.57  3.000
 G87  H5   C07  C06  118.95  3.000
 G87  H5   C07  C02  118.98  3.000
 G87  C06  C07  C02  122.06  3.000
 G87  H6   N09  S10  113.80  3.000
 G87  H6   N09  C04  117.23  3.000
 G87  S10  N09  C04  119.82  3.000
 G87  O12  S10  O11  122.47  3.000
 G87  O11  S10  N09  107.58  3.000
 G87  O12  S10  N09  106.41  3.000
 G87  N09  S10  C13  104.84  3.000
 G87  O11  S10  C13  106.93  3.000
 G87  O12  S10  C13  107.35  3.000
 G87  N15  N14  C13  100.58  3.000
 G87  C20  N15  N14  110.87  3.000
 G87  C20  N15  C16  122.02  3.000
 G87  N14  N15  C16  127.11  3.000
 G87  H7   C17  C18  120.05  3.000
 G87  H7   C17  C16  121.66  3.000
 G87  C18  C17  C16  118.29  3.000
 G87  O22  C18  N19  120.01  3.000
 G87  O22  C18  C17  115.33  3.000
 G87  N19  C18  C17  124.65  3.000
 G87  C20  N19  C18  116.03  3.000
 G87  N21  C20  N19  129.02  3.000
 G87  N19  C20  N15  122.66  3.000
 G87  N21  C20  N15  108.31  3.000
 G87  C20  N21  C13  102.23  3.000
 G87  C23  O22  C18  118.52  3.000
 G87  H10  C23  H9   109.63  3.000
 G87  H10  C23  H8   109.68  3.000
 G87  H9   C23  H8   109.25  3.000
 G87  H10  C23  O22  105.60  3.000
 G87  H9   C23  O22  111.35  3.000
 G87  H8   C23  O22  111.27  3.000
 G87  C25  O24  C16  118.05  3.000
 G87  H13  C25  H12  109.66  3.000
 G87  H13  C25  H11  110.01  3.000
 G87  H12  C25  H11  109.66  3.000
 G87  H13  C25  O24  110.79  3.000
 G87  H12  C25  O24  105.86  3.000
 G87  H11  C25  O24  110.78  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
 G87  CONST_01  C16  N15  N14  C13  180.00   0.0  0
 G87  CONST_02  C20  N15  N14  C13    0.00   0.0  0
 G87  CONST_03  N15  C20  N21  C13    0.00   0.0  0
 G87  CONST_04  N19  C20  N21  C13  180.00   0.0  0
 G87  CONST_05  N21  C20  N15  C16  180.00   0.0  0
 G87  CONST_06  N19  C20  N15  C16    0.00   0.0  0
 G87  CONST_07  N19  C18  C17  C16    0.00   0.0  0
 G87  CONST_08  C05  C04  C03  C02    0.00   0.0  0
 G87  CONST_09  C05  C06  C07  C02    0.00   0.0  0
 G87  CONST_10  C06  C07  C02  C03    0.00   0.0  0
 G87  CONST_11  C06  C05  C04  C03    0.00   0.0  0
 G87  CONST_12  C07  C02  C03  C04    0.00   0.0  0
 G87  CONST_13  C07  C06  C05  C04    0.00   0.0  0
 G87  CONST_14  C20  N21  C13  N14    0.00   0.0  0
 G87  CONST_15  C17  C16  N15  N14  180.00   0.0  0
 G87  CONST_16  N21  C20  N15  N14    0.00   0.0  0
 G87  CONST_17  N19  C20  N15  N14  180.00   0.0  0
 G87  CONST_18  N21  C13  N14  N15    0.00   0.0  0
 G87  CONST_19  C18  C17  C16  N15    0.00   0.0  0
 G87  CONST_20  C18  N19  C20  N15    0.00   0.0  0
 G87  CONST_21  C20  N15  C16  C17    0.00   0.0  0
 G87  CONST_22  C20  N19  C18  C17    0.00   0.0  0
 G87  CONST_23  N21  C20  N19  C18  180.00   0.0  0
 G87  CONST_24  O22  C18  C17  C16  180.00   0.0  0
 G87  CONST_25  C04  C03  C02  C01  180.00   0.0  0
 G87  CONST_26  C06  C07  C02  C01  180.00   0.0  0
 G87  CONST_27  N09  C04  C03  C02  180.00   0.0  0
 G87  CONST_28  CL   C05  C04  C03  180.00   0.0  0
 G87  CONST_29  CL1  C03  C04  C05  180.00   0.0  0
 G87  CONST_30  N09  C04  C05  C06  180.00   0.0  0
 G87  CONST_31  CL1  C03  C02  C07  180.00   0.0  0
 G87  CONST_32  CL   C05  C06  C07  180.00   0.0  0
 G87  CONST_33  N15  N14  C13  S10  180.00   0.0  0
 G87  CONST_34  C20  N21  C13  S10  180.00   0.0  0
 G87  CONST_35  O24  C16  N15  N14    0.00   0.0  0
 G87  CONST_36  O24  C16  C17  C18  180.00   0.0  0
 G87  CONST_37  O24  C16  N15  C20  180.00   0.0  0
 G87  CONST_38  O22  C18  N19  C20  180.00   0.0  0
 G87  CONST_39  H4   C06  C07  C02  180.00   0.0  0
 G87  CONST_40  H5   C07  C02  C03  180.00   0.0  0
 G87  CONST_41  H7   C17  C16  N15  180.00   0.0  0
 G87  Var_01    C04  N09  S10  C13   74.39  30.0  3
 G87  Var_02    N14  C13  S10  N09  -90.71  30.0  2
 G87  Var_03    H1   C01  C02  C03  -61.02  30.0  2
 G87  Var_04    H11  C25  O24  C16   59.23  30.0  3
 G87  Var_05    H8   C23  O22  C18  -62.11  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
 G87  plan-1  C01  0.020
 G87  plan-1  C02  0.020
 G87  plan-1  C03  0.020
 G87  plan-1  C04  0.020
 G87  plan-1  C05  0.020
 G87  plan-1  C06  0.020
 G87  plan-1  C07  0.020
 G87  plan-1  CL   0.020
 G87  plan-1  N09  0.020
 G87  plan-1  H4   0.020
 G87  plan-1  H5   0.020
 G87  plan-1  CL1  0.020
 G87  plan-2  C13  0.020
 G87  plan-2  C16  0.020
 G87  plan-2  S10  0.020
 G87  plan-2  N14  0.020
 G87  plan-2  N15  0.020
 G87  plan-2  C17  0.020
 G87  plan-2  C18  0.020
 G87  plan-2  N19  0.020
 G87  plan-2  C20  0.020
 G87  plan-2  N21  0.020
 G87  plan-2  O22  0.020
 G87  plan-2  O24  0.020
 G87  plan-2  H7   0.020
 G87  plan-3  C04  0.020
 G87  plan-3  N09  0.020
 G87  plan-3  S10  0.020
 G87  plan-3  H6   0.020

