# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:32:58 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 6-(2-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: Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2
#
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
 SSQ  SSQ  "6-((2-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_SSQ
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
 SSQ  C02  C   CR6   0  -0.033  30.1044  67.1508  71.5295
 SSQ  C03  C   CR16  0  -0.199  30.9812  66.3198  72.2126
 SSQ  C04  C   CR16  0  -0.258  30.8261  66.1308  73.5762
 SSQ  C05  C   CR16  0  -0.232  29.8064  66.7791  74.2608
 SSQ  C06  C   CR16  0  -0.213  28.9475  67.6241  73.5794
 SSQ  C07  C   CR6   0  -0.141  29.0771  67.8071  72.2041
 SSQ  C09  C   C     0   0.043  26.4242  68.2389  71.8129
 SSQ  C12  C   CR5   0   0.646  23.1594  69.3890  72.5157
 SSQ  C16  C   CR5   0   0.521  23.9439  67.2875  72.3438
 SSQ  C17  C   C1    0  -0.241  24.9739  66.3333  72.1121
 SSQ  C18  C   C1    0  -0.215  26.2049  66.8109  71.8443
 SSQ  N10  N   N     0  -0.211  25.5053  69.1163  72.0254
 SSQ  N11  N   NR5   0  -0.454  24.2924  68.6165  72.2685
 SSQ  N14  N   NR15  0  -0.514  22.2293  68.4213  72.7164
 SSQ  N15  N   N     0  -0.280  22.6870  67.1485  72.6163
 SSQ  O13  O   O     0  -0.473  23.0681  70.5978  72.5378
 SSQ  S08  S   S2    0   0.170  27.9870  68.9012  71.3420
 SSQ  CL1  CL  CL    0  -0.101  30.3082  67.3559  69.8275
 SSQ  H1   H   HCR6  0   0.287  31.7757  65.8183  71.6769
 SSQ  H2   H   HCR6  0   0.277  31.5077  65.4768  74.1032
 SSQ  H3   H   HCR6  0   0.273  29.6876  66.6388  75.3265
 SSQ  H4   H   HCR6  0   0.288  28.1669  68.1485  74.1156
 SSQ  H5   H   H     0   0.311  24.7503  65.2762  72.1392
 SSQ  H6   H   H     0   0.312  27.0283  66.1416  71.6411
 SSQ  H7   H   HNR5  0   0.435  21.2568  68.5875  72.9260

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
 SSQ  CL1  C02  single    1.726  0.020  1.726
 SSQ  C18  C17  double    1.347  0.020  1.347
 SSQ  C18  C09  single    1.445  0.020  1.445
 SSQ  C02  C03  aromatic  1.388  0.020  1.388
 SSQ  C02  C07  aromatic  1.393  0.020  1.393
 SSQ  C17  C16  single    1.423  0.020  1.423
 SSQ  S08  C09  single    1.761  0.020  1.761
 SSQ  S08  C07  single    1.769  0.020  1.769
 SSQ  C09  N10  double    1.288  0.020  1.288
 SSQ  C16  N15  double    1.294  0.020  1.294
 SSQ  C16  N11  single    1.376  0.020  1.376
 SSQ  N15  N14  single    1.356  0.020  1.356
 SSQ  N10  N11  single    1.334  0.020  1.334
 SSQ  C03  C04  aromatic  1.385  0.020  1.385
 SSQ  N11  C12  single    1.393  0.020  1.393
 SSQ  N14  C12  single    1.357  0.020  1.357
 SSQ  C12  O13  double    1.212  0.020  1.212
 SSQ  C07  C06  aromatic  1.393  0.020  1.393
 SSQ  C04  C05  aromatic  1.389  0.020  1.389
 SSQ  C06  C05  aromatic  1.384  0.020  1.384
 SSQ  C03  H1   single    0.930  0.020  1.080
 SSQ  C04  H2   single    0.930  0.020  1.080
 SSQ  C05  H3   single    0.930  0.020  1.080
 SSQ  C06  H4   single    0.930  0.020  1.080
 SSQ  C17  H5   single    0.930  0.020  1.080
 SSQ  C18  H6   single    0.930  0.020  1.080
 SSQ  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
 SSQ  CL1  C02  C07  120.56  3.000
 SSQ  C07  C02  C03  120.64  3.000
 SSQ  CL1  C02  C03  118.80  3.000
 SSQ  H1   C03  C04  120.43  3.000
 SSQ  H1   C03  C02  119.87  3.000
 SSQ  C04  C03  C02  119.70  3.000
 SSQ  H2   C04  C05  120.31  3.000
 SSQ  H2   C04  C03  119.44  3.000
 SSQ  C05  C04  C03  120.24  3.000
 SSQ  H3   C05  C06  119.74  3.000
 SSQ  H3   C05  C04  120.39  3.000
 SSQ  C06  C05  C04  119.86  3.000
 SSQ  H4   C06  C07  119.50  3.000
 SSQ  H4   C06  C05  119.96  3.000
 SSQ  C07  C06  C05  120.55  3.000
 SSQ  S08  C07  C06  120.33  3.000
 SSQ  C06  C07  C02  118.99  3.000
 SSQ  S08  C07  C02  120.65  3.000
 SSQ  S08  C09  N10  114.89  3.000
 SSQ  N10  C09  C18  124.14  3.000
 SSQ  S08  C09  C18  120.80  3.000
 SSQ  O13  C12  N14  131.05  3.000
 SSQ  O13  C12  N11  128.11  3.000
 SSQ  N14  C12  N11  100.84  3.000
 SSQ  N15  C16  N11  111.19  3.000
 SSQ  N11  C16  C17  117.09  3.000
 SSQ  N15  C16  C17  131.72  3.000
 SSQ  H5   C17  C18  122.74  3.000
 SSQ  H5   C17  C16  120.13  3.000
 SSQ  C18  C17  C16  117.13  3.000
 SSQ  H6   C18  C17  120.93  3.000
 SSQ  H6   C18  C09  119.51  3.000
 SSQ  C17  C18  C09  119.56  3.000
 SSQ  N11  N10  C09  115.05  3.000
 SSQ  N10  N11  C16  127.02  3.000
 SSQ  N10  N11  C12  124.32  3.000
 SSQ  C16  N11  C12  108.65  3.000
 SSQ  H7   N14  N15  119.69  3.000
 SSQ  H7   N14  C12  125.03  3.000
 SSQ  N15  N14  C12  115.28  3.000
 SSQ  N14  N15  C16  104.04  3.000
 SSQ  C09  S08  C07  100.60  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
 SSQ  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 SSQ  CONST_02  C05  C06  C07  C02     0.00   0.0  0
 SSQ  CONST_03  C06  C07  C02  C03     0.00   0.0  0
 SSQ  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 SSQ  CONST_05  C07  C02  C03  C04     0.00   0.0  0
 SSQ  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 SSQ  CONST_07  C17  C16  N11  C12   180.00   0.0  0
 SSQ  CONST_08  N15  C16  N11  C12     0.00   0.0  0
 SSQ  CONST_09  C16  N15  N14  C12     0.00   0.0  0
 SSQ  CONST_10  N14  C12  N11  C16     0.00   0.0  0
 SSQ  CONST_11  N14  N15  C16  C17   180.00   0.0  0
 SSQ  CONST_12  N10  N11  C16  C17     0.00   0.0  0
 SSQ  CONST_13  N15  C16  N11  N10   180.00   0.0  0
 SSQ  CONST_14  N14  C12  N11  N10   180.00   0.0  0
 SSQ  CONST_15  N14  N15  C16  N11     0.00   0.0  0
 SSQ  CONST_16  N15  N14  C12  N11     0.00   0.0  0
 SSQ  CONST_17  S08  C07  C02  C03   180.00   0.0  0
 SSQ  CONST_18  CL1  C02  C03  C04   180.00   0.0  0
 SSQ  CONST_19  S08  C07  C06  C05   180.00   0.0  0
 SSQ  CONST_20  CL1  C02  C07  C06   180.00   0.0  0
 SSQ  CONST_21  O13  C12  N11  C16   180.00   0.0  0
 SSQ  CONST_22  O13  C12  N11  N10     0.00   0.0  0
 SSQ  CONST_23  O13  C12  N14  N15   180.00   0.0  0
 SSQ  CONST_24  H2   C04  C03  C02   180.00   0.0  0
 SSQ  CONST_25  H4   C06  C07  C02   180.00   0.0  0
 SSQ  CONST_26  H3   C05  C04  C03   180.00   0.0  0
 SSQ  CONST_27  H4   C06  C05  C04   180.00   0.0  0
 SSQ  CONST_28  H1   C03  C04  C05   180.00   0.0  0
 SSQ  CONST_29  H2   C04  C05  C06   180.00   0.0  0
 SSQ  CONST_30  H1   C03  C02  C07   180.00   0.0  0
 SSQ  CONST_31  H3   C05  C06  C07   180.00   0.0  0
 SSQ  CONST_32  H7   N14  N15  C16   180.00   0.0  0
 SSQ  CONST_33  H7   N14  C12  N11   180.00   0.0  0
 SSQ  CONST_34  H7   N14  C12  O13     0.00   0.0  0
 SSQ  Var_01    C16  C17  C18  C09     0.38  30.0  1
 SSQ  Var_02    C16  N11  N10  C09     1.64  30.0  1
 SSQ  Var_03    C12  N11  N10  C09  -179.61  30.0  1
 SSQ  Var_04    N10  C09  C18  C17    -0.12  30.0  1
 SSQ  Var_05    N15  C16  C17  C18   179.84  30.0  1
 SSQ  Var_06    N11  C16  C17  C18     0.28  30.0  1
 SSQ  Var_07    N11  N10  C09  C18    -0.83  30.0  1
 SSQ  Var_08    C09  S08  C07  C02   127.33  30.0  2
 SSQ  Var_09    C09  S08  C07  C06   -54.84  30.0  2
 SSQ  Var_10    C18  C09  S08  C07   -42.50  30.0  3
 SSQ  Var_11    N10  C09  S08  C07   142.05  30.0  3
 SSQ  Var_12    S08  C09  C18  C17  -175.13  30.0  1
 SSQ  Var_13    S08  C09  N10  N11   174.45  30.0  1
 SSQ  Var_14    H5   C17  C18  C09   179.39  30.0  1
 SSQ  Var_15    H6   C18  C17  C16  -178.88  30.0  1
 SSQ  Var_16    H6   C18  C09  N10   179.16  30.0  1
 SSQ  Var_17    H5   C17  C16  N11  -178.75  30.0  1
 SSQ  Var_18    H5   C17  C16  N15     0.80  30.0  1
 SSQ  Var_19    H6   C18  C09  S08     4.14  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
 SSQ  plan-1  C02  0.020
 SSQ  plan-1  C03  0.020
 SSQ  plan-1  C04  0.020
 SSQ  plan-1  C05  0.020
 SSQ  plan-1  C06  0.020
 SSQ  plan-1  C07  0.020
 SSQ  plan-1  S08  0.020
 SSQ  plan-1  CL1  0.020
 SSQ  plan-1  H1   0.020
 SSQ  plan-1  H2   0.020
 SSQ  plan-1  H3   0.020
 SSQ  plan-1  H4   0.020
 SSQ  plan-2  C12  0.020
 SSQ  plan-2  C16  0.020
 SSQ  plan-2  C17  0.020
 SSQ  plan-2  N10  0.020
 SSQ  plan-2  N11  0.020
 SSQ  plan-2  N14  0.020
 SSQ  plan-2  N15  0.020
 SSQ  plan-2  O13  0.020
 SSQ  plan-2  H7   0.020

