# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:23:36 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCSc1nnc(C)c(O)n1
#
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
 QBM  QBM  6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol  ligand  23  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QBM
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
 QBM  C12   C  CH3   0  -0.665  -17.1193  16.1897  -23.6796
 QBM  C11   C  CH2   0  -0.408  -17.0552  14.6818  -23.4735
 QBM  C10   C  CH2   0  -0.570  -15.6981  14.2571  -22.9378
 QBM  C02   C  CR6   0   0.487  -17.6317  12.7186  -19.5468
 QBM  C05   C  CR6   0   0.120  -17.7220  11.3530  -19.1750
 QBM  C09   C  CH3   0  -0.725  -18.4664  10.9059  -17.9644
 QBM  N04   N  N     0  -0.231  -17.1264  10.4642  -19.9308
 QBM  N06   N  N     0  -0.303  -16.4644  10.8219  -21.0160
 QBM  C03   C  CR6   0   0.238  -16.4129  12.1057  -21.3125
 QBM  N01   N  N     0  -0.430  -16.9724  13.0880  -20.6115
 QBM  S07   S  S2    0   0.078  -15.4980  12.4633  -22.7606
 QBM  H121  H  HCH3  0   0.236  -18.0971  16.4880  -24.0578
 QBM  H123  H  HCH3  0   0.223  -16.9467  16.7279  -22.7462
 QBM  H122  H  HCH3  0   0.223  -16.3697  16.5236  -24.3989
 QBM  H112  H  HCH2  0   0.236  -17.8363  14.3711  -22.7777
 QBM  H111  H  HCH2  0   0.229  -17.2500  14.1697  -24.4183
 QBM  H102  H  HCH2  0   0.286  -14.9043  14.5395  -23.6327
 QBM  H101  H  HCH2  0   0.280  -15.4746  14.7302  -21.9815
 QBM  HO08  H  HOH1  0   0.490  -18.0897  14.5014  -19.1542
 QBM  H091  H  HCH3  0   0.261  -18.3799   9.8273  -17.8551
 QBM  H093  H  HCH3  0   0.260  -18.0772  11.3783  -17.0616
 QBM  H092  H  HCH3  0   0.261  -19.5247  11.1618  -18.0342
 QBM  O08   O  OH1   0  -0.575  -18.2281  13.6138  -18.7907

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
 QBM  C12  C11   single    1.523  0.020  1.523
 QBM  C11  C10   single    1.520  0.020  1.520
 QBM  C10  S07   single    1.814  0.020  1.814
 QBM  S07  C03   single    1.750  0.020  1.750
 QBM  C03  N06   aromatic  1.319  0.020  1.319
 QBM  C03  N01   aromatic  1.330  0.020  1.330
 QBM  N06  N04   aromatic  1.321  0.020  1.321
 QBM  N01  C02   aromatic  1.306  0.020  1.306
 QBM  N04  C05   aromatic  1.310  0.020  1.310
 QBM  C02  C05   aromatic  1.418  0.020  1.418
 QBM  C02  O08   single    1.315  0.020  1.315
 QBM  C05  C09   single    1.490  0.020  1.490
 QBM  C12  H121  single    0.970  0.020  1.090
 QBM  C12  H123  single    0.970  0.020  1.090
 QBM  C12  H122  single    0.970  0.020  1.090
 QBM  C11  H112  single    0.970  0.020  1.090
 QBM  C11  H111  single    0.970  0.020  1.090
 QBM  C10  H102  single    0.970  0.020  1.090
 QBM  C10  H101  single    0.970  0.020  1.090
 QBM  O08  HO08  single    0.850  0.020  0.980
 QBM  C09  H091  single    0.970  0.020  1.090
 QBM  C09  H093  single    0.970  0.020  1.090
 QBM  C09  H092  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
 QBM  H122  C12  H123  107.71  3.000
 QBM  H122  C12  H121  107.69  3.000
 QBM  H123  C12  H121  107.68  3.000
 QBM  H122  C12  C11   111.29  3.000
 QBM  H123  C12  C11   111.47  3.000
 QBM  H121  C12  C11   110.83  3.000
 QBM  H111  C11  H112  106.88  3.000
 QBM  H111  C11  C10   109.47  3.000
 QBM  H112  C11  C10   109.56  3.000
 QBM  H111  C11  C12   109.85  3.000
 QBM  H112  C11  C12   109.75  3.000
 QBM  C10   C11  C12   111.22  3.000
 QBM  H101  C10  H102  107.28  3.000
 QBM  H101  C10  S07   108.72  3.000
 QBM  H102  C10  S07   103.76  3.000
 QBM  H101  C10  C11   111.78  3.000
 QBM  H102  C10  C11   110.64  3.000
 QBM  S07   C10  C11   114.17  3.000
 QBM  N01   C02  C05   121.22  3.000
 QBM  C05   C02  O08   118.42  3.000
 QBM  N01   C02  O08   120.36  3.000
 QBM  N04   C05  C09   119.50  3.000
 QBM  C09   C05  C02   122.27  3.000
 QBM  N04   C05  C02   118.24  3.000
 QBM  H092  C09  H093  107.30  3.000
 QBM  H092  C09  H091  108.43  3.000
 QBM  H093  C09  H091  108.54  3.000
 QBM  H092  C09  C05   111.24  3.000
 QBM  H093  C09  C05   111.36  3.000
 QBM  H091  C09  C05   109.85  3.000
 QBM  N06   N04  C05   121.22  3.000
 QBM  C03   N06  N04   117.91  3.000
 QBM  S07   C03  N01   120.35  3.000
 QBM  N01   C03  N06   125.73  3.000
 QBM  S07   C03  N06   113.92  3.000
 QBM  C03   N01  C02   115.68  3.000
 QBM  C03   S07  C10   103.02  3.000
 QBM  HO08  O08  C02   110.06  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
 QBM  CONST_01  N06   C03  N01  C02     0.00   0.0  0
 QBM  CONST_02  N06   N04  C05  C02     0.00   0.0  0
 QBM  CONST_03  C03   N06  N04  C05     0.00   0.0  0
 QBM  CONST_04  C03   N01  C02  C05     0.00   0.0  0
 QBM  CONST_05  N01   C03  N06  N04     0.00   0.0  0
 QBM  CONST_06  N01   C02  C05  N04     0.00   0.0  0
 QBM  CONST_07  C03   N01  C02  O08   180.00   0.0  0
 QBM  CONST_08  N04   C05  C02  O08   180.00   0.0  0
 QBM  CONST_09  S07   C03  N01  C02   180.00   0.0  0
 QBM  CONST_10  N06   N04  C05  C09   180.00   0.0  0
 QBM  CONST_11  N01   C02  C05  C09   180.00   0.0  0
 QBM  CONST_12  S07   C03  N06  N04   180.00   0.0  0
 QBM  Var_01    N06   C03  S07  C10   176.88  30.0  2
 QBM  Var_02    H091  C09  C05  C02  -178.29  30.0  2
 QBM  Var_03    H102  C10  S07  C03   163.18  30.0  1
 QBM  Var_04    S07   C10  C11  C12  -176.37  30.0  3
 QBM  Var_05    H121  C12  C11  C10  -179.64  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
 QBM  plan-1  C02  0.020
 QBM  plan-1  C05  0.020
 QBM  plan-1  C09  0.020
 QBM  plan-1  N04  0.020
 QBM  plan-1  N06  0.020
 QBM  plan-1  C03  0.020
 QBM  plan-1  N01  0.020
 QBM  plan-1  S07  0.020
 QBM  plan-1  O08  0.020

