# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:30:30 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
#
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
 SWQ  SWQ  "6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one"
  ligand  29  19  .  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_SWQ
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
 SWQ  C01  C  CH3   0  -0.800  30.6953  65.2955  68.8847
 SWQ  C03  C  CR6   0  -0.100  30.4039  65.7734  71.6283
 SWQ  C04  C  CR16  0  -0.258  30.6229  65.5413  72.9885
 SWQ  C05  C  CR16  0  -0.233  29.9516  66.2843  73.9441
 SWQ  C06  C  CR16  0  -0.223  29.0533  67.2746  73.5687
 SWQ  C07  C  CR6   0  -0.189  28.8291  67.4947  72.2168
 SWQ  C08  C  CR16  0  -0.220  29.4967  66.7572  71.2444
 SWQ  C10  C  C     0   0.061  26.1522  68.0818  72.1173
 SWQ  C13  C  CR5   0   0.644  22.8899  69.2101  72.8726
 SWQ  C17  C  CR5   0   0.519  23.6666  67.1169  72.6105
 SWQ  C18  C  C1    0  -0.240  24.6937  66.1712  72.3382
 SWQ  C19  C  C1    0  -0.218  25.9265  66.6550  72.0896
 SWQ  N11  N  N     0  -0.224  25.2351  68.9514  72.3695
 SWQ  N12  N  NR5   0  -0.452  24.0197  68.4454  72.5938
 SWQ  N15  N  NR15  0  -0.514  21.9556  68.2382  73.0301
 SWQ  N16  N  N     0  -0.282  22.4084  66.9692  72.8756
 SWQ  O14  O  O     0  -0.475  22.8016  70.4175  72.9463
 SWQ  S02  S  S2    0   0.059  31.3051  64.7751  70.4973
 SWQ  S09  S  S2    0   0.133  27.7163  68.7746  71.6938
 SWQ  H1   H  HCH3  0   0.297  31.2172  64.6766  68.1573
 SWQ  H2   H  HCH3  0   0.278  29.6255  65.1216  68.7839
 SWQ  H3   H  HCH3  0   0.277  30.9271  66.3392  68.6814
 SWQ  H4   H  HCR6  0   0.273  31.3215  64.7747  73.3016
 SWQ  H5   H  HCR6  0   0.271  30.1349  66.0933  74.9931
 SWQ  H6   H  HCR6  0   0.278  28.5364  67.8625  74.3154
 SWQ  H7   H  HCR6  0   0.285  29.2919  66.9561  70.2018
 SWQ  H8   H  H     0   0.310  24.4682  65.1143  72.3233
 SWQ  H9   H  H     0   0.308  26.7453  65.9887  71.8609
 SWQ  H10  H  HNR5  0   0.434  20.9837  68.3992  73.2463

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
 SWQ  C01  S02  single    1.801  0.020  1.801
 SWQ  S02  C03  single    1.757  0.020  1.757
 SWQ  C08  C03  aromatic  1.392  0.020  1.392
 SWQ  C08  C07  aromatic  1.391  0.020  1.391
 SWQ  C03  C04  aromatic  1.397  0.020  1.397
 SWQ  C18  C19  double    1.347  0.020  1.347
 SWQ  C18  C17  single    1.423  0.020  1.423
 SWQ  C19  C10  single    1.445  0.020  1.445
 SWQ  C17  N16  double    1.294  0.020  1.294
 SWQ  C17  N12  single    1.375  0.020  1.375
 SWQ  N16  N15  single    1.356  0.020  1.356
 SWQ  C10  S09  single    1.762  0.020  1.762
 SWQ  C10  N11  double    1.289  0.020  1.289
 SWQ  S09  C07  single    1.775  0.020  1.775
 SWQ  N12  N11  single    1.335  0.020  1.335
 SWQ  N12  C13  single    1.392  0.020  1.392
 SWQ  N15  C13  single    1.357  0.020  1.357
 SWQ  C13  O14  double    1.213  0.020  1.213
 SWQ  C07  C06  aromatic  1.388  0.020  1.388
 SWQ  C04  C05  aromatic  1.384  0.020  1.384
 SWQ  C06  C05  aromatic  1.389  0.020  1.389
 SWQ  C01  H1   single    0.970  0.020  1.090
 SWQ  C01  H2   single    0.970  0.020  1.090
 SWQ  C01  H3   single    0.970  0.020  1.090
 SWQ  C04  H4   single    0.930  0.020  1.080
 SWQ  C05  H5   single    0.930  0.020  1.080
 SWQ  C06  H6   single    0.930  0.020  1.080
 SWQ  C08  H7   single    0.930  0.020  1.080
 SWQ  C18  H8   single    0.930  0.020  1.080
 SWQ  C19  H9   single    0.930  0.020  1.080
 SWQ  N15  H10  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
 SWQ  H3   C01  H2   110.19  3.000
 SWQ  H3   C01  H1   108.56  3.000
 SWQ  H2   C01  H1   108.57  3.000
 SWQ  H3   C01  S02  111.86  3.000
 SWQ  H2   C01  S02  111.69  3.000
 SWQ  H1   C01  S02  105.77  3.000
 SWQ  S02  C03  C08  123.93  3.000
 SWQ  C08  C03  C04  119.21  3.000
 SWQ  S02  C03  C04  116.86  3.000
 SWQ  H4   C04  C05  119.55  3.000
 SWQ  H4   C04  C03  120.00  3.000
 SWQ  C05  C04  C03  120.46  3.000
 SWQ  H5   C05  C06  119.84  3.000
 SWQ  H5   C05  C04  119.50  3.000
 SWQ  C06  C05  C04  120.66  3.000
 SWQ  H6   C06  C07  120.59  3.000
 SWQ  H6   C06  C05  120.67  3.000
 SWQ  C07  C06  C05  118.74  3.000
 SWQ  S09  C07  C08  118.51  3.000
 SWQ  S09  C07  C06  120.18  3.000
 SWQ  C08  C07  C06  121.28  3.000
 SWQ  H7   C08  C07  119.05  3.000
 SWQ  H7   C08  C03  121.29  3.000
 SWQ  C07  C08  C03  119.65  3.000
 SWQ  S09  C10  N11  114.42  3.000
 SWQ  N11  C10  C19  123.98  3.000
 SWQ  S09  C10  C19  121.48  3.000
 SWQ  O14  C13  N15  130.97  3.000
 SWQ  O14  C13  N12  128.17  3.000
 SWQ  N15  C13  N12  100.87  3.000
 SWQ  N16  C17  N12  111.25  3.000
 SWQ  N12  C17  C18  117.04  3.000
 SWQ  N16  C17  C18  131.71  3.000
 SWQ  H8   C18  C19  122.65  3.000
 SWQ  H8   C18  C17  120.13  3.000
 SWQ  C19  C18  C17  117.21  3.000
 SWQ  H9   C19  C18  120.74  3.000
 SWQ  H9   C19  C10  119.66  3.000
 SWQ  C18  C19  C10  119.60  3.000
 SWQ  N12  N11  C10  115.14  3.000
 SWQ  N11  N12  C17  127.01  3.000
 SWQ  N11  N12  C13  124.33  3.000
 SWQ  C17  N12  C13  108.65  3.000
 SWQ  H10  N15  N16  119.70  3.000
 SWQ  H10  N15  C13  125.02  3.000
 SWQ  N16  N15  C13  115.27  3.000
 SWQ  N15  N16  C17  103.96  3.000
 SWQ  C03  S02  C01  103.80  3.000
 SWQ  C10  S09  C07  101.66  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
 SWQ  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 SWQ  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 SWQ  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 SWQ  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 SWQ  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 SWQ  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 SWQ  CONST_07  C18  C17  N12  C13   180.00   0.0  0
 SWQ  CONST_08  N16  C17  N12  C13     0.00   0.0  0
 SWQ  CONST_09  C17  N16  N15  C13     0.00   0.0  0
 SWQ  CONST_10  N15  C13  N12  C17     0.00   0.0  0
 SWQ  CONST_11  N15  N16  C17  C18   180.00   0.0  0
 SWQ  CONST_12  N11  N12  C17  C18     0.00   0.0  0
 SWQ  CONST_13  N16  C17  N12  N11   180.00   0.0  0
 SWQ  CONST_14  N15  C13  N12  N11   180.00   0.0  0
 SWQ  CONST_15  N15  N16  C17  N12     0.00   0.0  0
 SWQ  CONST_16  N16  N15  C13  N12     0.00   0.0  0
 SWQ  CONST_17  S09  C07  C08  C03   180.00   0.0  0
 SWQ  CONST_18  S02  C03  C04  C05   180.00   0.0  0
 SWQ  CONST_19  S09  C07  C06  C05   180.00   0.0  0
 SWQ  CONST_20  S02  C03  C08  C07   180.00   0.0  0
 SWQ  CONST_21  O14  C13  N12  C17   180.00   0.0  0
 SWQ  CONST_22  O14  C13  N12  N11     0.00   0.0  0
 SWQ  CONST_23  O14  C13  N15  N16   180.00   0.0  0
 SWQ  CONST_24  H5   C05  C04  C03   180.00   0.0  0
 SWQ  CONST_25  H7   C08  C03  C04   180.00   0.0  0
 SWQ  CONST_26  H6   C06  C05  C04   180.00   0.0  0
 SWQ  CONST_27  H7   C08  C07  C06   180.00   0.0  0
 SWQ  CONST_28  H4   C04  C05  C06   180.00   0.0  0
 SWQ  CONST_29  H5   C05  C06  C07   180.00   0.0  0
 SWQ  CONST_30  H4   C04  C03  C08   180.00   0.0  0
 SWQ  CONST_31  H6   C06  C07  C08   180.00   0.0  0
 SWQ  CONST_32  H10  N15  N16  C17   180.00   0.0  0
 SWQ  CONST_33  H10  N15  C13  N12   180.00   0.0  0
 SWQ  CONST_34  H10  N15  C13  O14     0.00   0.0  0
 SWQ  Var_01    C17  C18  C19  C10     0.38  30.0  1
 SWQ  Var_02    C17  N12  N11  C10     1.53  30.0  1
 SWQ  Var_03    C13  N12  N11  C10  -179.44  30.0  1
 SWQ  Var_04    N11  C10  C19  C18     0.00  30.0  1
 SWQ  Var_05    N16  C17  C18  C19   179.70  30.0  1
 SWQ  Var_06    N12  C17  C18  C19     0.14  30.0  1
 SWQ  Var_07    N12  N11  C10  C19    -0.89  30.0  1
 SWQ  Var_08    C10  S09  C07  C06   -72.50  30.0  2
 SWQ  Var_09    C19  C10  S09  C07   -31.23  30.0  2
 SWQ  Var_10    N11  C10  S09  C07   152.57  30.0  2
 SWQ  Var_11    C10  S09  C07  C08   109.62  30.0  2
 SWQ  Var_12    S09  C10  C19  C18  -175.82  30.0  1
 SWQ  Var_13    S09  C10  N11  N12   175.20  30.0  1
 SWQ  Var_14    H8   C18  C19  C10   179.55  30.0  1
 SWQ  Var_15    H9   C19  C18  C17  -179.04  30.0  1
 SWQ  Var_16    H9   C19  C10  N11   179.43  30.0  1
 SWQ  Var_17    H8   C18  C17  N12  -179.05  30.0  1
 SWQ  Var_18    H8   C18  C17  N16     0.51  30.0  1
 SWQ  Var_19    C08  C03  S02  C01    -2.70  30.0  2
 SWQ  Var_20    C04  C03  S02  C01   176.91  30.0  2
 SWQ  Var_21    H9   C19  C10  S09     3.61  30.0  1
 SWQ  Var_22    H1   C01  S02  C03  -178.63  30.0  3
 SWQ  Var_23    H2   C01  S02  C03   -60.69  30.0  3
 SWQ  Var_24    H3   C01  S02  C03    63.35  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
 SWQ  plan-1  C03  0.020
 SWQ  plan-1  C04  0.020
 SWQ  plan-1  C05  0.020
 SWQ  plan-1  C06  0.020
 SWQ  plan-1  C07  0.020
 SWQ  plan-1  C08  0.020
 SWQ  plan-1  S02  0.020
 SWQ  plan-1  S09  0.020
 SWQ  plan-1  H4   0.020
 SWQ  plan-1  H5   0.020
 SWQ  plan-1  H6   0.020
 SWQ  plan-1  H7   0.020
 SWQ  plan-2  C13  0.020
 SWQ  plan-2  C17  0.020
 SWQ  plan-2  C18  0.020
 SWQ  plan-2  N11  0.020
 SWQ  plan-2  N12  0.020
 SWQ  plan-2  N15  0.020
 SWQ  plan-2  N16  0.020
 SWQ  plan-2  O14  0.020
 SWQ  plan-2  H10  0.020

