# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:47:29 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
#
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
 SUQ  SUQ  "6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one"
  ligand  25  18  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SUQ
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
 SUQ  C02  C   CR6   0  -0.035  29.8339  67.3136  72.4403
 SUQ  C03  C   CR16  0  -0.200  29.0682  67.5568  71.3084
 SUQ  C04  C   CR16  0  -0.204  28.0169  68.4554  71.3843
 SUQ  C05  C   CR6   0  -0.203  27.7219  69.0831  72.5906
 SUQ  C06  C   CR16  0  -0.219  28.4958  68.8295  73.7165
 SUQ  C07  C   CR16  0  -0.200  29.5616  67.9451  73.6435
 SUQ  C09  C   CR6   0   0.064  24.9752  69.2794  72.5109
 SUQ  C12  C   CR5   0   0.644  21.5923  69.7185  71.5890
 SUQ  C16  C   CR56  0   0.519  22.6535  67.8883  72.3492
 SUQ  C17  C   CR16  0  -0.239  23.8020  67.1939  72.8204
 SUQ  C18  C   CR16  0  -0.221  24.9529  67.8900  72.9045
 SUQ  N10  N   N     0  -0.227  23.9470  69.9207  72.0721
 SUQ  N11  N   N     0  -0.451  22.8166  69.2125  72.0177
 SUQ  N14  N   NR15  0  -0.513  20.8050  68.6194  71.7099
 SUQ  N15  N   N     0  -0.281  21.4297  67.5072  72.1696
 SUQ  O13  O   O     0  -0.475  21.3357  70.8435  71.2151
 SUQ  S08  S   S2    0   0.142  26.4172  70.2758  72.6934
 SUQ  CL1  CL  CL    0  -0.111  31.1548  66.2025  72.3470
 SUQ  H1   H   HCR6  0   0.289  29.2939  67.0627  70.3734
 SUQ  H2   H   HCR6  0   0.289  27.4272  68.6628  70.5008
 SUQ  H3   H   HCR6  0   0.288  28.2685  69.3152  74.6560
 SUQ  H4   H   HCR6  0   0.289  30.1646  67.7475  74.5190
 SUQ  H5   H   HCR6  0   0.311  23.7271  66.1545  73.1074
 SUQ  H6   H   HCR6  0   0.308  25.8546  67.4224  73.2716
 SUQ  H7   H   HNR5  0   0.434  19.8188  68.5889  71.5011

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
 SUQ  C04  C03  aromatic  1.385  0.020  1.385
 SUQ  C04  C05  aromatic  1.392  0.020  1.392
 SUQ  C03  C02  aromatic  1.388  0.020  1.388
 SUQ  O13  C12  double    1.213  0.020  1.213
 SUQ  C12  N14  single    1.357  0.020  1.357
 SUQ  C12  N11  single    1.392  0.020  1.392
 SUQ  N14  N15  single    1.356  0.020  1.356
 SUQ  N10  N11  single    1.335  0.020  1.335
 SUQ  N10  C09  double    1.289  0.020  1.289
 SUQ  N11  C16  single    1.375  0.020  1.375
 SUQ  S08  C09  single    1.762  0.020  1.762
 SUQ  S08  C05  single    1.771  0.020  1.771
 SUQ  C09  C18  single    1.444  0.020  1.444
 SUQ  C16  N15  double    1.294  0.020  1.294
 SUQ  C16  C17  single    1.422  0.020  1.422
 SUQ  C18  C17  double    1.348  0.020  1.348
 SUQ  C05  C06  aromatic  1.390  0.020  1.390
 SUQ  C02  CL1  single    1.729  0.020  1.729
 SUQ  C02  C07  aromatic  1.386  0.020  1.386
 SUQ  C06  C07  aromatic  1.387  0.020  1.387
 SUQ  C03  H1   single    0.930  0.020  1.080
 SUQ  C04  H2   single    0.930  0.020  1.080
 SUQ  C06  H3   single    0.930  0.020  1.080
 SUQ  C07  H4   single    0.930  0.020  1.080
 SUQ  C17  H5   single    0.930  0.020  1.080
 SUQ  C18  H6   single    0.930  0.020  1.080
 SUQ  N14  H7   single    0.860  0.020  1.020

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
 SUQ  CL1  C02  C07  119.33  3.000
 SUQ  C07  C02  C03  121.32  3.000
 SUQ  CL1  C02  C03  119.35  3.000
 SUQ  H1   C03  C04  120.15  3.000
 SUQ  H1   C03  C02  120.65  3.000
 SUQ  C04  C03  C02  119.19  3.000
 SUQ  H2   C04  C05  120.38  3.000
 SUQ  H2   C04  C03  119.55  3.000
 SUQ  C05  C04  C03  120.07  3.000
 SUQ  S08  C05  C06  119.10  3.000
 SUQ  C06  C05  C04  120.13  3.000
 SUQ  S08  C05  C04  120.69  3.000
 SUQ  H3   C06  C07  119.58  3.000
 SUQ  H3   C06  C05  120.30  3.000
 SUQ  C07  C06  C05  120.12  3.000
 SUQ  H4   C07  C06  120.16  3.000
 SUQ  H4   C07  C02  120.68  3.000
 SUQ  C06  C07  C02  119.16  3.000
 SUQ  S08  C09  N10  114.00  3.000
 SUQ  S08  C09  C18  121.90  3.000
 SUQ  N10  C09  C18  124.00  3.000
 SUQ  O13  C12  N14  130.97  3.000
 SUQ  N14  C12  N11  100.85  3.000
 SUQ  O13  C12  N11  128.17  3.000
 SUQ  N15  C16  N11  111.24  3.000
 SUQ  N15  C16  C17  131.73  3.000
 SUQ  N11  C16  C17  117.02  3.000
 SUQ  H5   C17  C18  122.63  3.000
 SUQ  H5   C17  C16  120.10  3.000
 SUQ  C18  C17  C16  117.26  3.000
 SUQ  H6   C18  C17  120.71  3.000
 SUQ  H6   C18  C09  119.75  3.000
 SUQ  C17  C18  C09  119.54  3.000
 SUQ  N11  N10  C09  115.18  3.000
 SUQ  N10  N11  C16  126.98  3.000
 SUQ  C16  N11  C12  108.66  3.000
 SUQ  N10  N11  C12  124.36  3.000
 SUQ  H7   N14  N15  119.73  3.000
 SUQ  H7   N14  C12  124.98  3.000
 SUQ  N15  N14  C12  115.29  3.000
 SUQ  N14  N15  C16  103.95  3.000
 SUQ  C09  S08  C05  102.48  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
 SUQ  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 SUQ  CONST_02  C05  C06  C07  C02     0.00   0.0  0
 SUQ  CONST_03  C06  C05  C04  C03     0.00   0.0  0
 SUQ  CONST_04  C06  C07  C02  C03     0.00   0.0  0
 SUQ  CONST_05  C07  C02  C03  C04     0.00   0.0  0
 SUQ  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 SUQ  CONST_07  C16  N15  N14  C12     0.00   0.0  0
 SUQ  CONST_08  N15  C16  N11  C12     0.00   0.0  0
 SUQ  CONST_09  C17  C16  N11  C12   180.00   0.0  0
 SUQ  CONST_10  N14  C12  N11  C16     0.00   0.0  0
 SUQ  CONST_11  N10  N11  C16  C17     0.00   0.0  0
 SUQ  CONST_12  N14  N15  C16  C17   180.00   0.0  0
 SUQ  CONST_13  N14  C12  N11  N10   180.00   0.0  0
 SUQ  CONST_14  N15  C16  N11  N10   180.00   0.0  0
 SUQ  CONST_15  N15  N14  C12  N11     0.00   0.0  0
 SUQ  CONST_16  N14  N15  C16  N11     0.00   0.0  0
 SUQ  CONST_17  S08  C05  C04  C03   180.00   0.0  0
 SUQ  CONST_18  CL1  C02  C03  C04   180.00   0.0  0
 SUQ  CONST_19  CL1  C02  C07  C06   180.00   0.0  0
 SUQ  CONST_20  S08  C05  C06  C07   180.00   0.0  0
 SUQ  CONST_21  O13  C12  N11  C16   180.00   0.0  0
 SUQ  CONST_22  O13  C12  N11  N10     0.00   0.0  0
 SUQ  CONST_23  O13  C12  N14  N15   180.00   0.0  0
 SUQ  CONST_24  H2   C04  C03  C02   180.00   0.0  0
 SUQ  CONST_25  H3   C06  C07  C02   180.00   0.0  0
 SUQ  CONST_26  H4   C07  C02  C03   180.00   0.0  0
 SUQ  CONST_27  H3   C06  C05  C04   180.00   0.0  0
 SUQ  CONST_28  H1   C03  C04  C05   180.00   0.0  0
 SUQ  CONST_29  H4   C07  C06  C05   180.00   0.0  0
 SUQ  CONST_30  H2   C04  C05  C06   180.00   0.0  0
 SUQ  CONST_31  H1   C03  C02  C07   180.00   0.0  0
 SUQ  CONST_32  H7   N14  N15  C16   180.00   0.0  0
 SUQ  CONST_33  H7   N14  C12  N11   180.00   0.0  0
 SUQ  CONST_34  H7   N14  C12  O13     0.00   0.0  0
 SUQ  Var_01    C12  N11  N10  C09   179.26  30.0  1
 SUQ  Var_02    C16  N11  N10  C09    -1.50  30.0  1
 SUQ  Var_03    C16  C17  C18  C09    -0.50  30.0  1
 SUQ  Var_04    N10  C09  C18  C17    -0.04  30.0  1
 SUQ  Var_05    N11  N10  C09  C18     0.98  30.0  1
 SUQ  Var_06    N11  C16  C17  C18     0.08  30.0  1
 SUQ  Var_07    N15  C16  C17  C18  -179.45  30.0  1
 SUQ  Var_08    C09  S08  C05  C04    70.40  30.0  2
 SUQ  Var_09    N10  C09  S08  C05  -156.08  30.0  3
 SUQ  Var_10    C18  C09  S08  C05    27.55  30.0  3
 SUQ  Var_11    C09  S08  C05  C06  -112.86  30.0  2
 SUQ  Var_12    S08  C09  C18  C17   175.96  30.0  1
 SUQ  Var_13    S08  C09  N10  N11  -175.30  30.0  1
 SUQ  Var_14    H5   C17  C18  C09  -179.59  30.0  1
 SUQ  Var_15    H6   C18  C17  C16   178.91  30.0  1
 SUQ  Var_16    H6   C18  C09  N10  -179.46  30.0  1
 SUQ  Var_17    H5   C17  C16  N11   179.19  30.0  1
 SUQ  Var_18    H5   C17  C16  N15    -0.33  30.0  1
 SUQ  Var_19    H6   C18  C09  S08    -3.46  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
 SUQ  plan-1  C02  0.020
 SUQ  plan-1  C03  0.020
 SUQ  plan-1  C04  0.020
 SUQ  plan-1  C05  0.020
 SUQ  plan-1  C06  0.020
 SUQ  plan-1  C07  0.020
 SUQ  plan-1  S08  0.020
 SUQ  plan-1  CL1  0.020
 SUQ  plan-1  H1   0.020
 SUQ  plan-1  H2   0.020
 SUQ  plan-1  H3   0.020
 SUQ  plan-1  H4   0.020
 SUQ  plan-2  C12  0.020
 SUQ  plan-2  C16  0.020
 SUQ  plan-2  C17  0.020
 SUQ  plan-2  N10  0.020
 SUQ  plan-2  N11  0.020
 SUQ  plan-2  N14  0.020
 SUQ  plan-2  N15  0.020
 SUQ  plan-2  O13  0.020
 SUQ  plan-2  H7   0.020

