# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:43:07 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cl)cc1[S](=O)(=O)Nc2cccn3nc(C)nc23
#
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
 QOV  QOV  "5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide"
  ligand  36  23  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QOV
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
 QOV  N1   N   N     0  -0.374  55.3860  48.5416  -56.6540
 QOV  C2   C   CR6   0   0.444  53.0193  48.2013  -50.6502
 QOV  N3   N   N     0  -0.292  56.3752  49.4312  -56.8145
 QOV  C5   C   CR16  0  -0.183  54.8969  49.5826  -50.0272
 QOV  C6   C   CR56  0   0.573  54.4533  49.0425  -55.7922
 QOV  C7   C   CR6   0   0.154  53.3199  48.2595  -55.4776
 QOV  C8   C   CR16  0   0.047  55.3044  47.3173  -57.2260
 QOV  C9   C   CR16  0  -0.150  53.2086  47.0301  -56.0713
 QOV  C10  C   CR16  0  -0.402  54.2177  46.5532  -56.9362
 QOV  C11  C   CR5   0   0.338  55.9976  50.4367  -56.0463
 QOV  C12  C   CH3   0  -0.440  51.9177  46.7564  -49.1229
 QOV  C3   C   CR6   0  -0.073  54.9621  50.0828  -51.3145
 QOV  C1   C   CR16  0  -0.180  54.0702  49.6560  -52.2844
 QOV  C4   C   CR16  0  -0.387  53.9281  48.6477  -49.6949
 QOV  O2   O   O2    0  -0.455  52.0483  47.3177  -50.4194
 QOV  C    C   CR6   0  -0.287  53.1151  48.7123  -51.9541
 QOV  S    S   S     0   1.364  51.9473  48.1081  -53.1566
 QOV  O    O   OS    0  -0.631  52.1492  46.6803  -53.2967
 QOV  O1   O   OS    0  -0.637  50.6435  48.6367  -52.8115
 QOV  N    N   NC1   0  -0.838  52.3459  48.7880  -54.6137
 QOV  C13  C   CH3   0  -0.741  56.8089  51.6695  -55.8956
 QOV  N2   N   N     0  -0.509  54.8278  50.2506  -55.4057
 QOV  H1   H   HCR6  0   0.294  55.5952  49.9145  -49.2709
 QOV  H2   H   HCR6  0   0.323  56.1107  47.0277  -57.8825
 QOV  H3   H   HCR6  0   0.292  52.3397  46.4154  -55.8882
 QOV  H4   H   HCR6  0   0.292  54.1256  45.5773  -57.3886
 QOV  H5   H   HCH3  0   0.269  51.0769  46.0708  -49.1735
 QOV  H6   H   HCH3  0   0.240  52.8130  46.2025  -48.8332
 QOV  H7   H   HCH3  0   0.240  51.7090  47.5223  -48.3731
 QOV  H8   H   HCR6  0   0.319  54.1409  50.0657  -53.2838
 QOV  H9   H   HCR6  0   0.304  53.8950  48.2770  -48.6798
 QOV  H10  H   HNC1  0   0.435  52.1490  49.7808  -54.6899
 QOV  H11  H   HCH3  0   0.256  57.7124  51.6196  -56.4981
 QOV  H12  H   HCH3  0   0.261  56.2358  52.5458  -56.1984
 QOV  H13  H   HCH3  0   0.256  57.0929  51.8099  -54.8524
 QOV  CL   CL  CL    0  -0.119  56.1698  51.2512  -51.7335

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
 QOV  C13  C11  single    1.483  0.020  1.483
 QOV  N3   C11  aromatic  1.320  0.020  1.320
 QOV  N3   N1   aromatic  1.340  0.020  1.340
 QOV  C11  N2   aromatic  1.347  0.020  1.347
 QOV  N1   C8   aromatic  1.354  0.020  1.354
 QOV  N1   C6   aromatic  1.365  0.020  1.365
 QOV  C8   C10  aromatic  1.360  0.020  1.360
 QOV  N2   C6   aromatic  1.323  0.020  1.323
 QOV  C6   C7   aromatic  1.413  0.020  1.413
 QOV  C10  C9   aromatic  1.412  0.020  1.412
 QOV  C7   C9   aromatic  1.370  0.020  1.370
 QOV  C7   N    single    1.405  0.020  1.405
 QOV  N    S    single    1.657  0.020  1.657
 QOV  O    S    double    1.449  0.020  1.449
 QOV  S    O1   double    1.449  0.020  1.449
 QOV  S    C    single    1.782  0.020  1.782
 QOV  C1   C    aromatic  1.383  0.020  1.383
 QOV  C1   C3   aromatic  1.385  0.020  1.385
 QOV  C    C2   aromatic  1.404  0.020  1.404
 QOV  C3   CL   single    1.732  0.020  1.732
 QOV  C3   C5   aromatic  1.383  0.020  1.383
 QOV  C2   O2   single    1.333  0.020  1.333
 QOV  C2   C4   aromatic  1.392  0.020  1.392
 QOV  O2   C12  single    1.419  0.020  1.419
 QOV  C5   C4   aromatic  1.387  0.020  1.387
 QOV  C5   H1   single    0.930  0.020  1.080
 QOV  C8   H2   single    0.930  0.020  1.080
 QOV  C9   H3   single    0.930  0.020  1.080
 QOV  C10  H4   single    0.930  0.020  1.080
 QOV  C12  H5   single    0.970  0.020  1.090
 QOV  C12  H6   single    0.970  0.020  1.090
 QOV  C12  H7   single    0.970  0.020  1.090
 QOV  C1   H8   single    0.930  0.020  1.080
 QOV  C4   H9   single    0.930  0.020  1.080
 QOV  N    H10  single    0.890  0.020  1.040
 QOV  C13  H11  single    0.970  0.020  1.090
 QOV  C13  H12  single    0.970  0.020  1.090
 QOV  C13  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
 QOV  C8   N1   C6   123.88  3.000
 QOV  C6   N1   N3   109.66  3.000
 QOV  C8   N1   N3   126.46  3.000
 QOV  C    C2   O2   116.86  3.000
 QOV  O2   C2   C4   124.70  3.000
 QOV  C    C2   C4   118.43  3.000
 QOV  C11  N3   N1   102.98  3.000
 QOV  H1   C5   C4   119.36  3.000
 QOV  H1   C5   C3   120.63  3.000
 QOV  C4   C5   C3   120.00  3.000
 QOV  N2   C6   C7   131.93  3.000
 QOV  C7   C6   N1   119.03  3.000
 QOV  N2   C6   N1   109.04  3.000
 QOV  N    C7   C9   123.21  3.000
 QOV  N    C7   C6   118.98  3.000
 QOV  C9   C7   C6   117.78  3.000
 QOV  H2   C8   C10  125.16  3.000
 QOV  H2   C8   N1   117.04  3.000
 QOV  C10  C8   N1   117.80  3.000
 QOV  H3   C9   C10  119.12  3.000
 QOV  H3   C9   C7   120.18  3.000
 QOV  C10  C9   C7   120.70  3.000
 QOV  H4   C10  C9   120.06  3.000
 QOV  H4   C10  C8   119.14  3.000
 QOV  C9   C10  C8   120.79  3.000
 QOV  N2   C11  C13  122.79  3.000
 QOV  N2   C11  N3   114.83  3.000
 QOV  C13  C11  N3   122.38  3.000
 QOV  H7   C12  H6   109.29  3.000
 QOV  H7   C12  H5   109.07  3.000
 QOV  H6   C12  H5   109.08  3.000
 QOV  H7   C12  O2   111.57  3.000
 QOV  H6   C12  O2   111.57  3.000
 QOV  H5   C12  O2   106.16  3.000
 QOV  C1   C3   CL   119.18  3.000
 QOV  CL   C3   C5   120.15  3.000
 QOV  C1   C3   C5   120.67  3.000
 QOV  H8   C1   C    121.60  3.000
 QOV  H8   C1   C3   119.20  3.000
 QOV  C    C1   C3   119.20  3.000
 QOV  H9   C4   C5   118.53  3.000
 QOV  H9   C4   C2   120.95  3.000
 QOV  C5   C4   C2   120.52  3.000
 QOV  C12  O2   C2   119.17  3.000
 QOV  S    C    C1   121.53  3.000
 QOV  C1   C    C2   121.17  3.000
 QOV  S    C    C2   117.30  3.000
 QOV  N    S    O1   106.04  3.000
 QOV  O1   S    O    120.54  3.000
 QOV  N    S    O    106.61  3.000
 QOV  O1   S    C    107.78  3.000
 QOV  O    S    C    107.95  3.000
 QOV  N    S    C    107.26  3.000
 QOV  H10  N    S    114.88  3.000
 QOV  H10  N    C7   117.14  3.000
 QOV  S    N    C7   123.59  3.000
 QOV  H13  C13  H12  107.41  3.000
 QOV  H13  C13  H11  108.64  3.000
 QOV  H12  C13  H11  108.66  3.000
 QOV  H13  C13  C11  110.28  3.000
 QOV  H12  C13  C11  110.63  3.000
 QOV  H11  C13  C11  111.10  3.000
 QOV  C11  N2   C6   103.48  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
 QOV  CONST_01  N2   C11  N3   N1      0.00   0.0  0
 QOV  CONST_02  C9   C10  C8   N1      0.00   0.0  0
 QOV  CONST_03  C11  N2   C6   N1      0.00   0.0  0
 QOV  CONST_04  C9   C7   C6   N1      0.00   0.0  0
 QOV  CONST_05  C3   C1   C    C2      0.00   0.0  0
 QOV  CONST_06  C3   C5   C4   C2      0.00   0.0  0
 QOV  CONST_07  C6   N2   C11  N3      0.00   0.0  0
 QOV  CONST_08  C10  C8   N1   N3    180.00   0.0  0
 QOV  CONST_09  N2   C6   N1   N3      0.00   0.0  0
 QOV  CONST_10  C7   C6   N1   N3    180.00   0.0  0
 QOV  CONST_11  C    C1   C3   C5      0.00   0.0  0
 QOV  CONST_12  C    C2   C4   C5      0.00   0.0  0
 QOV  CONST_13  C11  N3   N1   C6      0.00   0.0  0
 QOV  CONST_14  C10  C8   N1   C6      0.00   0.0  0
 QOV  CONST_15  C10  C9   C7   C6      0.00   0.0  0
 QOV  CONST_16  C8   N1   C6   C7      0.00   0.0  0
 QOV  CONST_17  C11  N2   C6   C7    180.00   0.0  0
 QOV  CONST_18  C8   C10  C9   C7      0.00   0.0  0
 QOV  CONST_19  C11  N3   N1   C8    180.00   0.0  0
 QOV  CONST_20  N2   C6   N1   C8    180.00   0.0  0
 QOV  CONST_21  N2   C6   C7   C9    180.00   0.0  0
 QOV  CONST_22  C4   C2   C    C1      0.00   0.0  0
 QOV  CONST_23  C4   C5   C3   C1      0.00   0.0  0
 QOV  CONST_24  C13  C11  N3   N1    180.00   0.0  0
 QOV  CONST_25  N    C7   C6   N1    180.00   0.0  0
 QOV  CONST_26  O2   C2   C4   C5    180.00   0.0  0
 QOV  CONST_27  C13  C11  N2   C6    180.00   0.0  0
 QOV  CONST_28  N    C7   C9   C10   180.00   0.0  0
 QOV  CONST_29  C    C1   C3   CL    180.00   0.0  0
 QOV  CONST_30  C4   C5   C3   CL    180.00   0.0  0
 QOV  CONST_31  S    C    C1   C3    180.00   0.0  0
 QOV  CONST_32  O2   C2   C    C1    180.00   0.0  0
 QOV  CONST_33  S    C    C2   C4    180.00   0.0  0
 QOV  CONST_34  N2   C6   C7   N       0.00   0.0  0
 QOV  CONST_35  H4   C10  C8   N1    180.00   0.0  0
 QOV  CONST_36  H8   C1   C    C2    180.00   0.0  0
 QOV  CONST_37  H1   C5   C4   C2    180.00   0.0  0
 QOV  CONST_38  H2   C8   N1   N3      0.00   0.0  0
 QOV  CONST_39  H8   C1   C3   C5    180.00   0.0  0
 QOV  CONST_40  H2   C8   N1   C6    180.00   0.0  0
 QOV  CONST_41  H3   C9   C7   C6    180.00   0.0  0
 QOV  CONST_42  H4   C10  C9   C7    180.00   0.0  0
 QOV  CONST_43  H3   C9   C10  C8    180.00   0.0  0
 QOV  CONST_44  H2   C8   C10  C9    180.00   0.0  0
 QOV  CONST_45  H9   C4   C5   C3    180.00   0.0  0
 QOV  CONST_46  H1   C5   C3   C1    180.00   0.0  0
 QOV  CONST_47  H9   C4   C2   C     180.00   0.0  0
 QOV  Var_01    N    S    C    C2   -176.24  30.0  1
 QOV  Var_02    O    S    C    C2    -61.71  30.0  1
 QOV  Var_03    O1   S    C    C2     69.96  30.0  1
 QOV  Var_04    C    S    N    C7     84.52  30.0  3
 QOV  Var_05    C    C2   O2   C12   179.18  30.0  2
 QOV  Var_06    C4   C2   O2   C12    -1.08  30.0  2
 QOV  Var_07    N    S    C    C1      4.38  30.0  1
 QOV  Var_08    O    S    C    C1    118.92  30.0  1
 QOV  Var_09    O1   S    C    C1   -109.42  30.0  1
 QOV  Var_10    H11  C13  C11  N3      0.66  30.0  2
 QOV  Var_11    H12  C13  C11  N3    121.43  30.0  2
 QOV  Var_12    H13  C13  C11  N3   -119.87  30.0  2
 QOV  Var_13    H3   C9   C7   N       0.23  30.0  1
 QOV  Var_14    H11  C13  C11  N2   -179.85  30.0  2
 QOV  Var_15    H12  C13  C11  N2    -59.07  30.0  2
 QOV  Var_16    H13  C13  C11  N2     59.62  30.0  2
 QOV  Var_17    O    S    N    C7    -30.91  30.0  3
 QOV  Var_18    O1   S    N    C7   -160.51  30.0  3
 QOV  Var_19    H5   C12  O2   C2   -179.67  30.0  3
 QOV  Var_20    H6   C12  O2   C2    -60.95  30.0  3
 QOV  Var_21    H7   C12  O2   C2     61.61  30.0  3
 QOV  Var_22    H10  N    S    C     -71.23  30.0  1
 QOV  Var_23    H10  N    S    O     173.34  30.0  1
 QOV  Var_24    H10  N    S    O1     43.74  30.0  1

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
 QOV  plan-1  C2   0.020
 QOV  plan-1  C5   0.020
 QOV  plan-1  C3   0.020
 QOV  plan-1  C1   0.020
 QOV  plan-1  C4   0.020
 QOV  plan-1  O2   0.020
 QOV  plan-1  C    0.020
 QOV  plan-1  S    0.020
 QOV  plan-1  H1   0.020
 QOV  plan-1  H8   0.020
 QOV  plan-1  H9   0.020
 QOV  plan-1  CL   0.020
 QOV  plan-2  N1   0.020
 QOV  plan-2  N3   0.020
 QOV  plan-2  C6   0.020
 QOV  plan-2  C7   0.020
 QOV  plan-2  C8   0.020
 QOV  plan-2  C11  0.020
 QOV  plan-2  C13  0.020
 QOV  plan-2  N2   0.020
 QOV  plan-3  C7   0.020
 QOV  plan-3  S    0.020
 QOV  plan-3  N    0.020
 QOV  plan-3  H10  0.020

