# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 13:59:30 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 SWT  SWT  "6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one"
  ligand  28  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_SWT
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
 SWT  C17  C  C1    0  -0.240  -5.7745  5.9176  5.7205
 SWT  C02  C  CR6   0   0.102   0.2365  5.7251  5.0053
 SWT  C03  C  CR16  0  -0.281  -0.6303  5.1415  4.0797
 SWT  C04  C  CR16  0  -0.190  -1.6542  4.3042  4.4873
 SWT  C05  C  CR6   0  -0.222  -1.8455  4.0567  5.8442
 SWT  C06  C  CR16  0  -0.205  -0.9937  4.6291  6.7797
 SWT  C07  C  CR16  0  -0.291   0.0421  5.4505  6.3559
 SWT  C09  C  C     0   0.060  -4.5815  3.8351  5.9778
 SWT  C12  C  CR5   0   0.643  -7.9743  3.1353  5.2808
 SWT  C16  C  CR5   0   0.518  -6.9221  5.1113  5.4818
 SWT  C18  C  C1    0  -0.219  -4.6145  5.2797  5.9707
 SWT  N10  N  N     0  -0.227  -5.6105  3.0904  5.7586
 SWT  N11  N  NR5   0  -0.451  -6.7503  3.7486  5.5332
 SWT  N14  N  NR15  0  -0.514  -8.7718  4.2192  5.1028
 SWT  N15  N  N     0  -0.282  -8.1515  5.4197  5.2202
 SWT  O13  O  O     0  -0.476  -8.2236  1.9488  5.2388
 SWT  S08  S  S2    0   0.129  -3.1157  2.9486  6.3876
 SWT  H1   H  H     0   0.309  -5.8580  6.9951  5.7089
 SWT  H2   H  HCH3  0   0.253   0.9374  7.6254  4.3012
 SWT  H3   H  HCH3  0   0.248   2.0897  6.7744  5.3219
 SWT  H4   H  HCH3  0   0.248   1.8252  6.2562  3.6554
 SWT  H5   H  HCR6  0   0.258  -0.4930  5.3335  3.0224
 SWT  H6   H  HCR6  0   0.275  -2.3041  3.8450  3.7532
 SWT  H7   H  HCR6  0   0.274  -1.1384  4.4399  7.8355
 SWT  H8   H  HCR6  0   0.258   0.7053  5.8874  7.0927
 SWT  H9   H  H     0   0.308  -3.7106  5.8345  6.1745
 SWT  H10  H  HNR5  0   0.434  -9.7582  4.1843  4.8961
 SWT  C01  C  CH3   0  -0.720   1.3339  6.6390  4.5498

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
 SWT  C03  C04  aromatic  1.384  0.020  1.384
 SWT  C03  C02  aromatic  1.396  0.020  1.396
 SWT  C04  C05  aromatic  1.392  0.020  1.392
 SWT  C01  C02  single    1.499  0.020  1.499
 SWT  C02  C07  aromatic  1.392  0.020  1.392
 SWT  C05  S08  single    1.771  0.020  1.771
 SWT  C05  C06  aromatic  1.389  0.020  1.389
 SWT  C17  C18  double    1.347  0.020  1.347
 SWT  C17  C16  single    1.423  0.020  1.423
 SWT  C18  C09  single    1.445  0.020  1.445
 SWT  C16  N15  double    1.294  0.020  1.294
 SWT  C16  N11  single    1.374  0.020  1.374
 SWT  N15  N14  single    1.356  0.020  1.356
 SWT  C09  S08  single    1.761  0.020  1.761
 SWT  C09  N10  double    1.289  0.020  1.289
 SWT  N11  N10  single    1.335  0.020  1.335
 SWT  N11  C12  single    1.392  0.020  1.392
 SWT  N14  C12  single    1.357  0.020  1.357
 SWT  C12  O13  double    1.213  0.020  1.213
 SWT  C07  C06  aromatic  1.388  0.020  1.388
 SWT  C17  H1   single    0.930  0.020  1.080
 SWT  C01  H2   single    0.970  0.020  1.090
 SWT  C01  H3   single    0.970  0.020  1.090
 SWT  C01  H4   single    0.970  0.020  1.090
 SWT  C03  H5   single    0.930  0.020  1.080
 SWT  C04  H6   single    0.930  0.020  1.080
 SWT  C06  H7   single    0.930  0.020  1.080
 SWT  C07  H8   single    0.930  0.020  1.080
 SWT  C18  H9   single    0.930  0.020  1.080
 SWT  N14  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
 SWT  H1   C17  C18  122.72  3.000
 SWT  H1   C17  C16  120.06  3.000
 SWT  C18  C17  C16  117.22  3.000
 SWT  C07  C02  C03  118.30  3.000
 SWT  C07  C02  C01  121.15  3.000
 SWT  C03  C02  C01  120.53  3.000
 SWT  H5   C03  C04  119.24  3.000
 SWT  H5   C03  C02  119.62  3.000
 SWT  C04  C03  C02  121.14  3.000
 SWT  H6   C04  C05  120.19  3.000
 SWT  H6   C04  C03  120.06  3.000
 SWT  C05  C04  C03  119.74  3.000
 SWT  S08  C05  C06  119.41  3.000
 SWT  C06  C05  C04  119.93  3.000
 SWT  S08  C05  C04  120.58  3.000
 SWT  H7   C06  C07  120.07  3.000
 SWT  H7   C06  C05  120.20  3.000
 SWT  C07  C06  C05  119.73  3.000
 SWT  H8   C07  C06  119.19  3.000
 SWT  H8   C07  C02  119.67  3.000
 SWT  C06  C07  C02  121.14  3.000
 SWT  S08  C09  N10  114.40  3.000
 SWT  N10  C09  C18  123.95  3.000
 SWT  S08  C09  C18  121.56  3.000
 SWT  O13  C12  N14  130.98  3.000
 SWT  O13  C12  N11  128.16  3.000
 SWT  N14  C12  N11  100.86  3.000
 SWT  N15  C16  N11  111.26  3.000
 SWT  N11  C16  C17  117.05  3.000
 SWT  N15  C16  C17  131.69  3.000
 SWT  H9   C18  C09  119.57  3.000
 SWT  H9   C18  C17  120.83  3.000
 SWT  C09  C18  C17  119.60  3.000
 SWT  N11  N10  C09  115.17  3.000
 SWT  N10  N11  C16  126.99  3.000
 SWT  N10  N11  C12  124.32  3.000
 SWT  C16  N11  C12  108.67  3.000
 SWT  H10  N14  N15  119.71  3.000
 SWT  H10  N14  C12  125.03  3.000
 SWT  N15  N14  C12  115.26  3.000
 SWT  N14  N15  C16  103.94  3.000
 SWT  C09  S08  C05  102.15  3.000
 SWT  H4   C01  H3   108.22  3.000
 SWT  H4   C01  H2   107.10  3.000
 SWT  H3   C01  H2   107.53  3.000
 SWT  H4   C01  C02  111.42  3.000
 SWT  H3   C01  C02  111.62  3.000
 SWT  H2   C01  C02  110.74  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
 SWT  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 SWT  CONST_02  C05  C06  C07  C02     0.00   0.0  0
 SWT  CONST_03  C06  C05  C04  C03     0.00   0.0  0
 SWT  CONST_04  C06  C07  C02  C03     0.00   0.0  0
 SWT  CONST_05  C07  C02  C03  C04     0.00   0.0  0
 SWT  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 SWT  CONST_07  N14  N15  C16  C17   180.00   0.0  0
 SWT  CONST_08  N10  N11  C16  C17     0.00   0.0  0
 SWT  CONST_09  C12  N11  C16  C17   180.00   0.0  0
 SWT  CONST_10  N15  C16  N11  C12     0.00   0.0  0
 SWT  CONST_11  C16  N15  N14  C12     0.00   0.0  0
 SWT  CONST_12  N14  C12  N11  C16     0.00   0.0  0
 SWT  CONST_13  N15  C16  N11  N10   180.00   0.0  0
 SWT  CONST_14  N14  C12  N11  N10   180.00   0.0  0
 SWT  CONST_15  N14  N15  C16  N11     0.00   0.0  0
 SWT  CONST_16  N15  N14  C12  N11     0.00   0.0  0
 SWT  CONST_17  C04  C03  C02  C01   180.00   0.0  0
 SWT  CONST_18  C06  C07  C02  C01   180.00   0.0  0
 SWT  CONST_19  S08  C05  C04  C03   180.00   0.0  0
 SWT  CONST_20  S08  C05  C06  C07   180.00   0.0  0
 SWT  CONST_21  O13  C12  N11  C16   180.00   0.0  0
 SWT  CONST_22  O13  C12  N11  N10     0.00   0.0  0
 SWT  CONST_23  O13  C12  N14  N15   180.00   0.0  0
 SWT  CONST_24  H6   C04  C03  C02   180.00   0.0  0
 SWT  CONST_25  H7   C06  C07  C02   180.00   0.0  0
 SWT  CONST_26  H8   C07  C02  C03   180.00   0.0  0
 SWT  CONST_27  H7   C06  C05  C04   180.00   0.0  0
 SWT  CONST_28  H5   C03  C04  C05   180.00   0.0  0
 SWT  CONST_29  H8   C07  C06  C05   180.00   0.0  0
 SWT  CONST_30  H6   C04  C05  C06   180.00   0.0  0
 SWT  CONST_31  H5   C03  C02  C07   180.00   0.0  0
 SWT  CONST_32  H10  N14  N15  C16   180.00   0.0  0
 SWT  CONST_33  H10  N14  C12  N11   180.00   0.0  0
 SWT  CONST_34  H10  N14  C12  O13     0.00   0.0  0
 SWT  Var_01    N10  C09  C18  C17    -0.15  30.0  1
 SWT  Var_02    C16  C17  C18  C09     0.40  30.0  1
 SWT  Var_03    C16  N11  N10  C09     1.65  30.0  1
 SWT  Var_04    C12  N11  N10  C09  -179.74  30.0  1
 SWT  Var_05    N15  C16  C17  C18   179.92  30.0  1
 SWT  Var_06    N11  C16  C17  C18     0.29  30.0  1
 SWT  Var_07    N11  N10  C09  C18    -0.81  30.0  1
 SWT  Var_08    S08  C09  C18  C17  -176.50  30.0  1
 SWT  Var_09    C09  S08  C05  C04   -68.47  30.0  2
 SWT  Var_10    C18  C09  S08  C05   -30.09  30.0  3
 SWT  Var_11    N10  C09  S08  C05   153.23  30.0  3
 SWT  Var_12    C09  S08  C05  C06   114.74  30.0  2
 SWT  Var_13    S08  C09  N10  N11   175.78  30.0  1
 SWT  Var_14    H1   C17  C18  C09   179.60  30.0  1
 SWT  Var_15    H9   C18  C17  C16  -179.08  30.0  1
 SWT  Var_16    H9   C18  C09  N10   179.33  30.0  1
 SWT  Var_17    H1   C17  C16  N11  -178.94  30.0  1
 SWT  Var_18    H1   C17  C16  N15     0.69  30.0  1
 SWT  Var_19    H2   C01  C02  C03    77.18  30.0  2
 SWT  Var_20    H3   C01  C02  C03  -163.05  30.0  2
 SWT  Var_21    H4   C01  C02  C03   -41.92  30.0  2
 SWT  Var_22    H2   C01  C02  C07  -101.92  30.0  2
 SWT  Var_23    H3   C01  C02  C07    17.85  30.0  2
 SWT  Var_24    H4   C01  C02  C07   138.98  30.0  2
 SWT  Var_25    H9   C18  C09  S08     2.98  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
 SWT  plan-1  C02  0.020
 SWT  plan-1  C03  0.020
 SWT  plan-1  C04  0.020
 SWT  plan-1  C05  0.020
 SWT  plan-1  C06  0.020
 SWT  plan-1  C07  0.020
 SWT  plan-1  S08  0.020
 SWT  plan-1  H5   0.020
 SWT  plan-1  H6   0.020
 SWT  plan-1  H7   0.020
 SWT  plan-1  H8   0.020
 SWT  plan-1  C01  0.020
 SWT  plan-2  C17  0.020
 SWT  plan-2  C12  0.020
 SWT  plan-2  C16  0.020
 SWT  plan-2  N10  0.020
 SWT  plan-2  N11  0.020
 SWT  plan-2  N14  0.020
 SWT  plan-2  N15  0.020
 SWT  plan-2  O13  0.020
 SWT  plan-2  H10  0.020

