# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:40:17 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 6-(3-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: Clc1cccc(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
 STK  STK  "3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-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_STK
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
 STK  C02  C   CR6   0  -0.025  30.9248  66.8200  71.9318
 STK  C03  C   CR16  0  -0.208  30.8779  66.3189  73.2227
 STK  C04  C   CR16  0  -0.245  29.8520  66.7244  74.0655
 STK  C05  C   CR16  0  -0.203  28.8943  67.6267  73.6311
 STK  C06  C   CR6   0  -0.194  28.9477  68.1005  72.3242
 STK  C07  C   CR16  0  -0.192  29.9611  67.6998  71.4623
 STK  C09  C   C     0   0.050  26.2492  68.4528  72.0209
 STK  C12  C   CR5   0   0.646  22.8948  69.2709  72.7685
 STK  C16  C   CR5   0   0.520  23.8239  67.2761  72.3032
 STK  C17  C   C1    0  -0.239  24.9221  66.4375  71.9632
 STK  C18  C   C1    0  -0.218  26.1247  67.0277  71.8172
 STK  N10  N   N     0  -0.216  25.2671  69.2250  72.3356
 STK  N11  N   NR5   0  -0.453  24.0841  68.6188  72.4504
 STK  N14  N   NR15  0  -0.514  22.0263  68.2281  72.7790
 STK  N15  N   N     0  -0.280  22.5716  67.0176  72.5003
 STK  O13  O   O     0  -0.474  22.7209  70.4532  72.9732
 STK  S08  S   S2    0   0.152  27.7734  69.2896  71.7368
 STK  CL1  CL  CL    0  -0.113  32.1995  66.3252  70.8714
 STK  H1   H   HCR6  0   0.288  31.6301  65.6238  73.5697
 STK  H2   H   HCR6  0   0.279  29.8111  66.3414  75.0762
 STK  H3   H   HCR6  0   0.286  28.1143  67.9581  74.3041
 STK  H4   H   HCR6  0   0.298  29.9936  68.0617  70.4432
 STK  H5   H   H     0   0.311  24.7696  65.3776  71.8166
 STK  H6   H   H     0   0.310  26.9948  66.4508  71.5394
 STK  H7   H   HNR5  0   0.435  21.0394  68.2984  72.9744

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
 STK  CL1  C02  single    1.730  0.020  1.730
 STK  C07  C02  aromatic  1.387  0.020  1.387
 STK  C07  C06  aromatic  1.389  0.020  1.389
 STK  C02  C03  aromatic  1.386  0.020  1.386
 STK  C17  C18  double    1.348  0.020  1.348
 STK  C17  C16  single    1.423  0.020  1.423
 STK  C18  C09  single    1.445  0.020  1.445
 STK  C16  N15  double    1.294  0.020  1.294
 STK  C16  N11  single    1.376  0.020  1.376
 STK  N15  N14  single    1.357  0.020  1.357
 STK  C09  S08  single    1.762  0.020  1.762
 STK  C09  N10  double    1.288  0.020  1.288
 STK  S08  C06  single    1.771  0.020  1.771
 STK  N11  N10  single    1.334  0.020  1.334
 STK  N11  C12  single    1.393  0.020  1.393
 STK  N14  C12  single    1.357  0.020  1.357
 STK  C12  O13  double    1.213  0.020  1.213
 STK  C06  C05  aromatic  1.391  0.020  1.391
 STK  C03  C04  aromatic  1.388  0.020  1.388
 STK  C05  C04  aromatic  1.386  0.020  1.386
 STK  C03  H1   single    0.930  0.020  1.080
 STK  C04  H2   single    0.930  0.020  1.080
 STK  C05  H3   single    0.930  0.020  1.080
 STK  C07  H4   single    0.930  0.020  1.080
 STK  C17  H5   single    0.930  0.020  1.080
 STK  C18  H6   single    0.930  0.020  1.080
 STK  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
 STK  CL1  C02  C07  119.07  3.000
 STK  C07  C02  C03  121.42  3.000
 STK  CL1  C02  C03  119.51  3.000
 STK  H1   C03  C04  120.47  3.000
 STK  H1   C03  C02  120.52  3.000
 STK  C04  C03  C02  119.01  3.000
 STK  H2   C04  C05  119.83  3.000
 STK  H2   C04  C03  119.46  3.000
 STK  C05  C04  C03  120.71  3.000
 STK  H3   C05  C06  120.50  3.000
 STK  H3   C05  C04  120.17  3.000
 STK  C06  C05  C04  119.33  3.000
 STK  S08  C06  C07  118.12  3.000
 STK  S08  C06  C05  120.98  3.000
 STK  C07  C06  C05  120.83  3.000
 STK  H4   C07  C06  120.65  3.000
 STK  H4   C07  C02  120.68  3.000
 STK  C06  C07  C02  118.67  3.000
 STK  S08  C09  N10  114.47  3.000
 STK  N10  C09  C18  124.05  3.000
 STK  S08  C09  C18  121.35  3.000
 STK  O13  C12  N14  131.01  3.000
 STK  O13  C12  N11  128.13  3.000
 STK  N14  C12  N11  100.86  3.000
 STK  N15  C16  N11  111.21  3.000
 STK  N11  C16  C17  117.06  3.000
 STK  N15  C16  C17  131.73  3.000
 STK  H5   C17  C18  122.73  3.000
 STK  H5   C17  C16  120.10  3.000
 STK  C18  C17  C16  117.16  3.000
 STK  H6   C18  C17  120.85  3.000
 STK  H6   C18  C09  119.57  3.000
 STK  C17  C18  C09  119.58  3.000
 STK  N11  N10  C09  115.12  3.000
 STK  N10  N11  C16  127.02  3.000
 STK  N10  N11  C12  124.32  3.000
 STK  C16  N11  C12  108.65  3.000
 STK  H7   N14  N15  119.69  3.000
 STK  H7   N14  C12  125.05  3.000
 STK  N15  N14  C12  115.26  3.000
 STK  N14  N15  C16  104.01  3.000
 STK  C09  S08  C06  101.60  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
 STK  CONST_01  C05  C06  C07  C02     0.00   0.0  0
 STK  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 STK  CONST_03  C06  C07  C02  C03     0.00   0.0  0
 STK  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 STK  CONST_05  C07  C02  C03  C04     0.00   0.0  0
 STK  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 STK  CONST_07  C17  C16  N11  C12   180.00   0.0  0
 STK  CONST_08  N15  C16  N11  C12     0.00   0.0  0
 STK  CONST_09  C16  N15  N14  C12     0.00   0.0  0
 STK  CONST_10  N14  C12  N11  C16     0.00   0.0  0
 STK  CONST_11  N14  N15  C16  C17   180.00   0.0  0
 STK  CONST_12  N10  N11  C16  C17     0.00   0.0  0
 STK  CONST_13  N15  C16  N11  N10   180.00   0.0  0
 STK  CONST_14  N14  C12  N11  N10   180.00   0.0  0
 STK  CONST_15  N14  N15  C16  N11     0.00   0.0  0
 STK  CONST_16  N15  N14  C12  N11     0.00   0.0  0
 STK  CONST_17  S08  C06  C07  C02   180.00   0.0  0
 STK  CONST_18  CL1  C02  C03  C04   180.00   0.0  0
 STK  CONST_19  S08  C06  C05  C04   180.00   0.0  0
 STK  CONST_20  CL1  C02  C07  C06   180.00   0.0  0
 STK  CONST_21  O13  C12  N11  C16   180.00   0.0  0
 STK  CONST_22  O13  C12  N11  N10     0.00   0.0  0
 STK  CONST_23  O13  C12  N14  N15   180.00   0.0  0
 STK  CONST_24  H2   C04  C03  C02   180.00   0.0  0
 STK  CONST_25  H4   C07  C02  C03   180.00   0.0  0
 STK  CONST_26  H3   C05  C04  C03   180.00   0.0  0
 STK  CONST_27  H4   C07  C06  C05   180.00   0.0  0
 STK  CONST_28  H1   C03  C04  C05   180.00   0.0  0
 STK  CONST_29  H2   C04  C05  C06   180.00   0.0  0
 STK  CONST_30  H1   C03  C02  C07   180.00   0.0  0
 STK  CONST_31  H3   C05  C06  C07   180.00   0.0  0
 STK  CONST_32  H7   N14  N15  C16   180.00   0.0  0
 STK  CONST_33  H7   N14  C12  N11   180.00   0.0  0
 STK  CONST_34  H7   N14  C12  O13     0.00   0.0  0
 STK  Var_01    C16  C17  C18  C09     0.63  30.0  1
 STK  Var_02    C16  N11  N10  C09     1.80  30.0  1
 STK  Var_03    C12  N11  N10  C09  -179.31  30.0  1
 STK  Var_04    N10  C09  C18  C17    -0.31  30.0  1
 STK  Var_05    N15  C16  C17  C18   179.51  30.0  1
 STK  Var_06    N11  C16  C17  C18     0.16  30.0  1
 STK  Var_07    N11  N10  C09  C18    -0.85  30.0  1
 STK  Var_08    C09  S08  C06  C05   -57.60  30.0  2
 STK  Var_09    C18  C09  S08  C06   -37.60  30.0  3
 STK  Var_10    N10  C09  S08  C06   146.49  30.0  3
 STK  Var_11    C09  S08  C06  C07   125.30  30.0  2
 STK  Var_12    S08  C09  C18  C17  -175.81  30.0  1
 STK  Var_13    S08  C09  N10  N11   174.94  30.0  1
 STK  Var_14    H5   C17  C18  C09   179.57  30.0  1
 STK  Var_15    H6   C18  C17  C16  -178.71  30.0  1
 STK  Var_16    H6   C18  C09  N10   179.04  30.0  1
 STK  Var_17    H5   C17  C16  N11  -178.81  30.0  1
 STK  Var_18    H5   C17  C16  N15     0.54  30.0  1
 STK  Var_19    H6   C18  C09  S08     3.54  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
 STK  plan-1  C02  0.020
 STK  plan-1  C03  0.020
 STK  plan-1  C04  0.020
 STK  plan-1  C05  0.020
 STK  plan-1  C06  0.020
 STK  plan-1  C07  0.020
 STK  plan-1  S08  0.020
 STK  plan-1  CL1  0.020
 STK  plan-1  H1   0.020
 STK  plan-1  H2   0.020
 STK  plan-1  H3   0.020
 STK  plan-1  H4   0.020
 STK  plan-2  C12  0.020
 STK  plan-2  C16  0.020
 STK  plan-2  C17  0.020
 STK  plan-2  N10  0.020
 STK  plan-2  N11  0.020
 STK  plan-2  N14  0.020
 STK  plan-2  N15  0.020
 STK  plan-2  O13  0.020
 STK  plan-2  H7   0.020

