# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 13:28:09 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl
#
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
 SXQ  SXQ  "3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one"
  ligand  25  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_SXQ
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
 SXQ  C02  C   CR6   0   0.001  30.7146  66.8251  73.2240
 SXQ  C03  C   CR16  0  -0.202  29.7796  67.3549  74.1031
 SXQ  C04  C   CR16  0  -0.205  28.8399  68.2639  73.6528
 SXQ  C05  C   CR6   0  -0.205  28.8170  68.6232  72.3092
 SXQ  C06  C   CR16  0  -0.180  29.7462  68.0955  71.4250
 SXQ  C07  C   CR6   0   0.016  30.7019  67.2024  71.8859
 SXQ  C10  C   CR6   0   0.057  26.1253  68.9770  71.9594
 SXQ  C13  C   CR5   0   0.645  22.7352  69.8176  72.4870
 SXQ  C17  C   CR56  0   0.520  23.6933  67.8039  72.1958
 SXQ  C18  C   CR16  0  -0.239  24.8108  66.9539  71.9656
 SXQ  C19  C   CR16  0  -0.218  26.0173  67.5414  71.8417
 SXQ  N11  N   N     0  -0.219  25.1257  69.7601  72.1766
 SXQ  N12  N   N     0  -0.452  23.9408  69.1547  72.2711
 SXQ  N15  N   NR15  0  -0.514  21.8705  68.7718  72.5174
 SXQ  N16  N   N     0  -0.280  22.4334  67.5500  72.3446
 SXQ  O14  O   O     0  -0.474  22.5475  71.0093  72.6091
 SXQ  S09  S   S2    0   0.154  27.6557  69.8137  71.7042
 SXQ  CL1  CL  CL    0  -0.080  31.8802  65.7057  73.8035
 SXQ  CL2  CL  CL    0  -0.082  31.8528  66.5620  70.7822
 SXQ  H1   H   HCR6  0   0.298  29.7982  67.0647  75.1447
 SXQ  H2   H   HCR6  0   0.295  28.1279  68.6874  74.3487
 SXQ  H3   H   HCR6  0   0.307  29.7255  68.3675  70.3783
 SXQ  H4   H   HCR6  0   0.311  24.6706  65.8856  71.8809
 SXQ  H5   H   HCR6  0   0.309  26.9009  66.9516  71.6471
 SXQ  H6   H   HNR5  0   0.435  20.8743  68.8481  72.6546

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
 SXQ  CL2  C07  single    1.718  0.020  1.718
 SXQ  C06  C07  aromatic  1.387  0.020  1.387
 SXQ  C06  C05  aromatic  1.387  0.020  1.387
 SXQ  C18  C19  double    1.348  0.020  1.348
 SXQ  C18  C17  single    1.423  0.020  1.423
 SXQ  C07  C02  aromatic  1.390  0.020  1.390
 SXQ  C19  C10  single    1.445  0.020  1.445
 SXQ  C17  N16  double    1.294  0.020  1.294
 SXQ  C17  N12  single    1.375  0.020  1.375
 SXQ  N16  N15  single    1.356  0.020  1.356
 SXQ  C10  S09  single    1.763  0.020  1.763
 SXQ  C10  N11  double    1.288  0.020  1.288
 SXQ  S09  C05  single    1.770  0.020  1.770
 SXQ  N12  N11  single    1.334  0.020  1.334
 SXQ  N12  C13  single    1.393  0.020  1.393
 SXQ  N15  C13  single    1.357  0.020  1.357
 SXQ  C13  O14  double    1.213  0.020  1.213
 SXQ  C05  C04  aromatic  1.391  0.020  1.391
 SXQ  C02  CL1  single    1.717  0.020  1.717
 SXQ  C02  C03  aromatic  1.388  0.020  1.388
 SXQ  C04  C03  aromatic  1.383  0.020  1.383
 SXQ  C03  H1   single    0.930  0.020  1.080
 SXQ  C04  H2   single    0.930  0.020  1.080
 SXQ  C06  H3   single    0.930  0.020  1.080
 SXQ  C18  H4   single    0.930  0.020  1.080
 SXQ  C19  H5   single    0.930  0.020  1.080
 SXQ  N15  H6   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
 SXQ  CL1  C02  C07  120.53  3.000
 SXQ  CL1  C02  C03  119.49  3.000
 SXQ  C07  C02  C03  119.98  3.000
 SXQ  H1   C03  C04  120.12  3.000
 SXQ  H1   C03  C02  119.73  3.000
 SXQ  C04  C03  C02  120.15  3.000
 SXQ  H2   C04  C05  120.62  3.000
 SXQ  H2   C04  C03  119.67  3.000
 SXQ  C05  C04  C03  119.71  3.000
 SXQ  S09  C05  C06  118.53  3.000
 SXQ  S09  C05  C04  120.98  3.000
 SXQ  C06  C05  C04  120.43  3.000
 SXQ  H3   C06  C07  119.78  3.000
 SXQ  H3   C06  C05  120.56  3.000
 SXQ  C07  C06  C05  119.66  3.000
 SXQ  CL2  C07  C06  119.22  3.000
 SXQ  C06  C07  C02  120.06  3.000
 SXQ  CL2  C07  C02  120.72  3.000
 SXQ  S09  C10  N11  114.18  3.000
 SXQ  N11  C10  C19  124.05  3.000
 SXQ  S09  C10  C19  121.65  3.000
 SXQ  O14  C13  N15  131.02  3.000
 SXQ  O14  C13  N12  128.13  3.000
 SXQ  N15  C13  N12  100.85  3.000
 SXQ  N16  C17  N12  111.20  3.000
 SXQ  N12  C17  C18  117.02  3.000
 SXQ  N16  C17  C18  131.77  3.000
 SXQ  H4   C18  C19  122.67  3.000
 SXQ  H4   C18  C17  120.09  3.000
 SXQ  C19  C18  C17  117.23  3.000
 SXQ  H5   C19  C18  120.73  3.000
 SXQ  H5   C19  C10  119.76  3.000
 SXQ  C18  C19  C10  119.52  3.000
 SXQ  N12  N11  C10  115.17  3.000
 SXQ  N11  N12  C17  126.99  3.000
 SXQ  N11  N12  C13  124.32  3.000
 SXQ  C17  N12  C13  108.68  3.000
 SXQ  H6   N15  N16  119.70  3.000
 SXQ  H6   N15  C13  125.03  3.000
 SXQ  N16  N15  C13  115.27  3.000
 SXQ  N15  N16  C17  104.00  3.000
 SXQ  C10  S09  C05  101.59  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
 SXQ  CONST_01  C05  C06  C07  C02     0.00   0.0  0
 SXQ  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 SXQ  CONST_03  C06  C07  C02  C03     0.00   0.0  0
 SXQ  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 SXQ  CONST_05  C07  C06  C05  C04     0.00   0.0  0
 SXQ  CONST_06  C07  C02  C03  C04     0.00   0.0  0
 SXQ  CONST_07  C18  C17  N12  C13   180.00   0.0  0
 SXQ  CONST_08  N16  C17  N12  C13     0.00   0.0  0
 SXQ  CONST_09  C17  N16  N15  C13     0.00   0.0  0
 SXQ  CONST_10  N15  C13  N12  C17     0.00   0.0  0
 SXQ  CONST_11  N15  N16  C17  C18   180.00   0.0  0
 SXQ  CONST_12  N11  N12  C17  C18     0.00   0.0  0
 SXQ  CONST_13  N16  C17  N12  N11   180.00   0.0  0
 SXQ  CONST_14  N15  C13  N12  N11   180.00   0.0  0
 SXQ  CONST_15  N15  N16  C17  N12     0.00   0.0  0
 SXQ  CONST_16  N16  N15  C13  N12     0.00   0.0  0
 SXQ  CONST_17  CL2  C07  C02  C03   180.00   0.0  0
 SXQ  CONST_18  S09  C05  C04  C03   180.00   0.0  0
 SXQ  CONST_19  CL1  C02  C03  C04   180.00   0.0  0
 SXQ  CONST_20  CL2  C07  C06  C05   180.00   0.0  0
 SXQ  CONST_21  CL1  C02  C07  C06   180.00   0.0  0
 SXQ  CONST_22  S09  C05  C06  C07   180.00   0.0  0
 SXQ  CONST_23  O14  C13  N12  C17   180.00   0.0  0
 SXQ  CONST_24  O14  C13  N12  N11     0.00   0.0  0
 SXQ  CONST_25  O14  C13  N15  N16   180.00   0.0  0
 SXQ  CONST_26  H3   C06  C07  C02   180.00   0.0  0
 SXQ  CONST_27  H2   C04  C03  C02   180.00   0.0  0
 SXQ  CONST_28  H3   C06  C05  C04   180.00   0.0  0
 SXQ  CONST_29  H1   C03  C04  C05   180.00   0.0  0
 SXQ  CONST_30  H2   C04  C05  C06   180.00   0.0  0
 SXQ  CONST_31  H1   C03  C02  C07   180.00   0.0  0
 SXQ  CONST_32  H6   N15  N16  C17   180.00   0.0  0
 SXQ  CONST_33  H6   N15  C13  N12   180.00   0.0  0
 SXQ  CONST_34  H6   N15  C13  O14     0.00   0.0  0
 SXQ  Var_01    C17  C18  C19  C10     0.64  30.0  1
 SXQ  Var_02    C17  N12  N11  C10     1.80  30.0  1
 SXQ  Var_03    C13  N12  N11  C10  -179.20  30.0  1
 SXQ  Var_04    N11  C10  C19  C18    -0.19  30.0  1
 SXQ  Var_05    N16  C17  C18  C19   179.39  30.0  1
 SXQ  Var_06    N12  C17  C18  C19     0.06  30.0  1
 SXQ  Var_07    N12  N11  C10  C19    -0.96  30.0  1
 SXQ  Var_08    C10  S09  C05  C04   -65.26  30.0  2
 SXQ  Var_09    C19  C10  S09  C05   -33.28  30.0  3
 SXQ  Var_10    N11  C10  S09  C05   150.54  30.0  3
 SXQ  Var_11    C10  S09  C05  C06   117.50  30.0  2
 SXQ  Var_12    S09  C10  C19  C18  -175.99  30.0  1
 SXQ  Var_13    S09  C10  N11  N12   175.12  30.0  1
 SXQ  Var_14    H4   C18  C19  C10   179.63  30.0  1
 SXQ  Var_15    H5   C19  C18  C17  -178.82  30.0  1
 SXQ  Var_16    H5   C19  C10  N11   179.27  30.0  1
 SXQ  Var_17    H4   C18  C17  N12  -178.96  30.0  1
 SXQ  Var_18    H4   C18  C17  N16     0.37  30.0  1
 SXQ  Var_19    H5   C19  C10  S09     3.47  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
 SXQ  plan-1  C02  0.020
 SXQ  plan-1  C03  0.020
 SXQ  plan-1  C04  0.020
 SXQ  plan-1  C05  0.020
 SXQ  plan-1  C06  0.020
 SXQ  plan-1  C07  0.020
 SXQ  plan-1  S09  0.020
 SXQ  plan-1  CL1  0.020
 SXQ  plan-1  CL2  0.020
 SXQ  plan-1  H1   0.020
 SXQ  plan-1  H2   0.020
 SXQ  plan-1  H3   0.020
 SXQ  plan-2  C13  0.020
 SXQ  plan-2  C17  0.020
 SXQ  plan-2  C18  0.020
 SXQ  plan-2  N11  0.020
 SXQ  plan-2  N12  0.020
 SXQ  plan-2  N15  0.020
 SXQ  plan-2  N16  0.020
 SXQ  plan-2  O14  0.020
 SXQ  plan-2  H6   0.020

