# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:00:42 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1cccc(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
 SSW  SSW  "6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one"
  ligand  29  22  .  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_SSW
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
 SSW  C02  C  CT    0   1.074  31.2522  64.7127  70.6199
 SSW  C06  C  CR6   0   0.332  30.3251  66.5453  71.7469
 SSW  C07  C  CR16  0  -0.298  30.2697  66.4088  73.1227
 SSW  C08  C  CR16  0  -0.237  29.2462  67.0417  73.8136
 SSW  C09  C  CR16  0  -0.213  28.3074  67.8086  73.1427
 SSW  C10  C  CR6   0  -0.172  28.3748  67.9202  71.7571
 SSW  C11  C  CR16  0  -0.289  29.3854  67.2825  71.0460
 SSW  C13  C  CR6   0   0.029  25.7198  68.5155  71.6350
 SSW  C16  C  CR5   0   0.648  22.8018  70.0934  72.8474
 SSW  C20  C  CR56  0   0.522  23.2945  67.9036  72.6727
 SSW  C21  C  CR16  0  -0.241  24.1466  66.8192  72.3235
 SSW  C22  C  CR16  0  -0.216  25.3514  67.1288  71.8055
 SSW  F01  F  F     0  -0.297  30.9901  63.8512  71.6030
 SSW  F03  F  F     0  -0.275  32.3970  64.3655  70.0556
 SSW  F04  F  F     0  -0.298  30.2770  64.5780  69.7190
 SSW  N14  N  N     0  -0.199  24.9627  69.5089  71.9492
 SSW  N15  N  N     0  -0.455  23.7704  69.1752  72.4430
 SSW  N18  N  NR15  0  -0.513  21.8243  69.2581  73.2808
 SSW  N19  N  N     0  -0.279  22.1066  67.9349  73.1825
 SSW  O05  O  O2    0  -0.520  31.3825  65.9740  71.0532
 SSW  O17  O  O     0  -0.471  22.8557  71.3036  72.8073
 SSW  S12  S  S2    0   0.158  27.2428  68.9450  70.8585
 SSW  H1   H  HCR6  0   0.288  31.0207  65.8371  73.6512
 SSW  H2   H  HCR6  0   0.279  29.1929  66.9511  74.8899
 SSW  H3   H  HCR6  0   0.288  27.5372  68.3248  73.7014
 SSW  H4   H  HCR6  0   0.297  29.4464  67.3704  69.9686
 SSW  H5   H  HCR6  0   0.311  23.8145  65.8006  72.4654
 SSW  H6   H  HCR6  0   0.312  26.0455  66.3575  71.5045
 SSW  H7   H  HNR5  0   0.436  20.9378  69.5518  73.6619

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
 SSW  F03  C02  single    1.323  0.020  1.323
 SSW  F04  C02  single    1.334  0.020  1.334
 SSW  C02  O05  single    1.340  0.020  1.340
 SSW  C02  F01  single    1.333  0.020  1.333
 SSW  O05  C06  single    1.388  0.020  1.388
 SSW  C11  C06  aromatic  1.385  0.020  1.385
 SSW  C11  C10  aromatic  1.390  0.020  1.390
 SSW  C06  C07  aromatic  1.384  0.020  1.384
 SSW  C22  C21  double    1.347  0.020  1.347
 SSW  C22  C13  single    1.445  0.020  1.445
 SSW  C21  C20  single    1.423  0.020  1.423
 SSW  S12  C13  single    1.763  0.020  1.763
 SSW  S12  C10  single    1.772  0.020  1.772
 SSW  C13  N14  double    1.288  0.020  1.288
 SSW  C20  N19  double    1.293  0.020  1.293
 SSW  C20  N15  single    1.377  0.020  1.377
 SSW  N19  N18  single    1.357  0.020  1.357
 SSW  N14  N15  single    1.333  0.020  1.333
 SSW  N15  C16  single    1.395  0.020  1.395
 SSW  C10  C09  aromatic  1.392  0.020  1.392
 SSW  N18  C16  single    1.357  0.020  1.357
 SSW  C16  O17  double    1.212  0.020  1.212
 SSW  C07  C08  aromatic  1.388  0.020  1.388
 SSW  C09  C08  aromatic  1.385  0.020  1.385
 SSW  C07  H1   single    0.930  0.020  1.080
 SSW  C08  H2   single    0.930  0.020  1.080
 SSW  C09  H3   single    0.930  0.020  1.080
 SSW  C11  H4   single    0.930  0.020  1.080
 SSW  C21  H5   single    0.930  0.020  1.080
 SSW  C22  H6   single    0.930  0.020  1.080
 SSW  N18  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
 SSW  O05  C02  F04  112.60  3.000
 SSW  O05  C02  F03  107.51  3.000
 SSW  F04  C02  F03  108.54  3.000
 SSW  O05  C02  F01  112.89  3.000
 SSW  F04  C02  F01  106.79  3.000
 SSW  F03  C02  F01  108.37  3.000
 SSW  O05  C06  C11  118.89  3.000
 SSW  C11  C06  C07  121.91  3.000
 SSW  O05  C06  C07  119.14  3.000
 SSW  H1   C07  C08  120.66  3.000
 SSW  H1   C07  C06  120.67  3.000
 SSW  C08  C07  C06  118.66  3.000
 SSW  H2   C08  C09  119.66  3.000
 SSW  H2   C08  C07  119.58  3.000
 SSW  C09  C08  C07  120.75  3.000
 SSW  H3   C09  C10  120.67  3.000
 SSW  H3   C09  C08  119.75  3.000
 SSW  C10  C09  C08  119.58  3.000
 SSW  S12  C10  C11  118.05  3.000
 SSW  S12  C10  C09  121.35  3.000
 SSW  C11  C10  C09  120.50  3.000
 SSW  H4   C11  C10  120.84  3.000
 SSW  H4   C11  C06  120.57  3.000
 SSW  C10  C11  C06  118.59  3.000
 SSW  S12  C13  N14  115.31  3.000
 SSW  N14  C13  C22  124.17  3.000
 SSW  S12  C13  C22  120.40  3.000
 SSW  O17  C16  N18  131.09  3.000
 SSW  O17  C16  N15  128.10  3.000
 SSW  N18  C16  N15  100.81  3.000
 SSW  N19  C20  N15  111.16  3.000
 SSW  N15  C20  C21  117.12  3.000
 SSW  N19  C20  C21  131.72  3.000
 SSW  H5   C21  C22  122.80  3.000
 SSW  H5   C21  C20  120.14  3.000
 SSW  C22  C21  C20  117.05  3.000
 SSW  H6   C22  C21  121.16  3.000
 SSW  H6   C22  C13  119.24  3.000
 SSW  C21  C22  C13  119.59  3.000
 SSW  N15  N14  C13  115.03  3.000
 SSW  N14  N15  C20  127.02  3.000
 SSW  N14  N15  C16  124.32  3.000
 SSW  C20  N15  C16  108.64  3.000
 SSW  H7   N18  N19  119.62  3.000
 SSW  H7   N18  C16  125.08  3.000
 SSW  N19  N18  C16  115.30  3.000
 SSW  N18  N19  C20  104.09  3.000
 SSW  C06  O05  C02  118.36  3.000
 SSW  C13  S12  C10  100.82  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
 SSW  CONST_01  C09  C10  C11  C06     0.00   0.0  0
 SSW  CONST_02  C09  C08  C07  C06     0.00   0.0  0
 SSW  CONST_03  C10  C11  C06  C07     0.00   0.0  0
 SSW  CONST_04  C10  C09  C08  C07     0.00   0.0  0
 SSW  CONST_05  C11  C06  C07  C08     0.00   0.0  0
 SSW  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 SSW  CONST_07  C21  C20  N15  C16   180.00   0.0  0
 SSW  CONST_08  N19  C20  N15  C16     0.00   0.0  0
 SSW  CONST_09  C20  N19  N18  C16     0.00   0.0  0
 SSW  CONST_10  N18  C16  N15  C20     0.00   0.0  0
 SSW  CONST_11  N18  N19  C20  C21   180.00   0.0  0
 SSW  CONST_12  N14  N15  C20  C21     0.00   0.0  0
 SSW  CONST_13  N19  C20  N15  N14   180.00   0.0  0
 SSW  CONST_14  N18  C16  N15  N14   180.00   0.0  0
 SSW  CONST_15  N18  N19  C20  N15     0.00   0.0  0
 SSW  CONST_16  N19  N18  C16  N15     0.00   0.0  0
 SSW  CONST_17  S12  C10  C11  C06   180.00   0.0  0
 SSW  CONST_18  O05  C06  C07  C08   180.00   0.0  0
 SSW  CONST_19  S12  C10  C09  C08   180.00   0.0  0
 SSW  CONST_20  O05  C06  C11  C10   180.00   0.0  0
 SSW  CONST_21  O17  C16  N15  C20   180.00   0.0  0
 SSW  CONST_22  O17  C16  N15  N14     0.00   0.0  0
 SSW  CONST_23  O17  C16  N18  N19   180.00   0.0  0
 SSW  CONST_24  H2   C08  C07  C06   180.00   0.0  0
 SSW  CONST_25  H4   C11  C06  C07   180.00   0.0  0
 SSW  CONST_26  H3   C09  C08  C07   180.00   0.0  0
 SSW  CONST_27  H4   C11  C10  C09   180.00   0.0  0
 SSW  CONST_28  H1   C07  C08  C09   180.00   0.0  0
 SSW  CONST_29  H2   C08  C09  C10   180.00   0.0  0
 SSW  CONST_30  H1   C07  C06  C11   180.00   0.0  0
 SSW  CONST_31  H3   C09  C10  C11   180.00   0.0  0
 SSW  CONST_32  H7   N18  N19  C20   180.00   0.0  0
 SSW  CONST_33  H7   N18  C16  N15   180.00   0.0  0
 SSW  CONST_34  H7   N18  C16  O17     0.00   0.0  0
 SSW  Var_01    C20  C21  C22  C13     0.20  30.0  1
 SSW  Var_02    C20  N15  N14  C13     1.60  30.0  1
 SSW  Var_03    C16  N15  N14  C13   179.88  30.0  1
 SSW  Var_04    N14  C13  C22  C21    -0.00  30.0  1
 SSW  Var_05    N19  C20  C21  C22  -179.80  30.0  1
 SSW  Var_06    N15  C20  C21  C22     0.43  30.0  1
 SSW  Var_07    N15  N14  C13  C22    -0.83  30.0  1
 SSW  Var_08    C13  S12  C10  C09   -44.56  30.0  2
 SSW  Var_09    C22  C13  S12  C10   -49.78  30.0  3
 SSW  Var_10    N14  C13  S12  C10   134.08  30.0  3
 SSW  Var_11    C13  S12  C10  C11   138.90  30.0  2
 SSW  Var_12    S12  C13  C22  C21  -175.79  30.0  1
 SSW  Var_13    S12  C13  N14  N15   175.15  30.0  1
 SSW  Var_14    H5   C21  C22  C13   179.44  30.0  1
 SSW  Var_15    H6   C22  C21  C20  -179.14  30.0  1
 SSW  Var_16    H6   C22  C13  N14   179.36  30.0  1
 SSW  Var_17    H5   C21  C20  N15  -178.83  30.0  1
 SSW  Var_18    H5   C21  C20  N19     0.94  30.0  1
 SSW  Var_19    C11  C06  O05  C02   -93.12  30.0  2
 SSW  Var_20    C07  C06  O05  C02    89.50  30.0  2
 SSW  Var_21    H6   C22  C13  S12     3.57  30.0  1
 SSW  Var_22    F03  C02  O05  C06  -176.83  30.0  2
 SSW  Var_23    F04  C02  O05  C06    63.67  30.0  2
 SSW  Var_24    F01  C02  O05  C06   -57.36  30.0  2

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
 SSW  plan-1  C06  0.020
 SSW  plan-1  C07  0.020
 SSW  plan-1  C08  0.020
 SSW  plan-1  C09  0.020
 SSW  plan-1  C10  0.020
 SSW  plan-1  C11  0.020
 SSW  plan-1  O05  0.020
 SSW  plan-1  S12  0.020
 SSW  plan-1  H1   0.020
 SSW  plan-1  H2   0.020
 SSW  plan-1  H3   0.020
 SSW  plan-1  H4   0.020
 SSW  plan-2  C16  0.020
 SSW  plan-2  C20  0.020
 SSW  plan-2  C21  0.020
 SSW  plan-2  N14  0.020
 SSW  plan-2  N15  0.020
 SSW  plan-2  N18  0.020
 SSW  plan-2  N19  0.020
 SSW  plan-2  O17  0.020
 SSW  plan-2  H7   0.020

