# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 13:22:56 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1
#
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
 C6Z  C6Z  6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol  ligand  24  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C6Z
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
 C6Z  C2   C   CR6   0  -0.067  -3.2849   0.7249   0.0741
 C6Z  C3   C   CR16  0  -0.186  -2.8375   1.1799  -1.1550
 C6Z  C4   C   CR16  0  -0.338  -1.7190   0.5877  -1.7194
 C6Z  C5   C   CR6   0   0.245  -1.0382  -0.4506  -1.0929
 C6Z  C6   C   CR6   0  -0.110  -1.5227  -0.8738   0.1419
 C6Z  C8   C   CR16  0  -0.150  -2.6370  -0.3038   0.7373
 C6Z  C15  C   CR16  0  -0.218   3.5161  -1.0471   0.0424
 C6Z  C16  C   CR16  0  -0.259   2.3796  -1.5368  -0.5425
 C6Z  CL1  CL  CL    0  -0.117  -4.6784   1.4481   0.8020
 C6Z  CL7  CL  CL    0  -0.109  -0.7183  -2.1562   0.9843
 C6Z  C9   C   CH2   0  -0.596   0.1804  -1.0614  -1.7241
 C6Z  C10  C   CR6   0   0.238   1.4514  -0.6205  -1.0475
 C6Z  N11  N   N     0  -0.246   1.6529   0.6811  -0.9673
 C6Z  N12  N   N     0  -0.271   2.7382   1.1634  -0.4052
 C6Z  C13  C   CR6   0   0.043   3.6482   0.3444   0.0888
 C6Z  S14  S   S2    0  -0.139   5.0784   1.0420   0.8327
 C6Z  H1   H   HCR6  0   0.285  -3.3494   1.9824  -1.6676
 C6Z  H2   H   HCR6  0   0.271  -1.3678   0.9392  -2.6810
 C6Z  H3   H   HCR6  0   0.301  -2.9884  -0.6553   1.6974
 C6Z  H5   H   HCR6  0   0.288   2.1992  -2.6006  -0.6154
 C6Z  H6   H   HCH2  0   0.284   0.1187  -2.1506  -1.7092
 C6Z  H7   H   HCH2  0   0.297   0.2219  -0.7677  -2.7748
 C6Z  H8   H   HSH1  0   0.256   4.7400   2.3197   0.6252
 C6Z  H4   H   HCR6  0   0.297   4.2745  -1.7007   0.4520

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
 C6Z  C3   C4   aromatic  1.386  0.020  1.386
 C6Z  C3   C2   aromatic  1.385  0.020  1.385
 C6Z  C4   C5   aromatic  1.391  0.020  1.391
 C6Z  CL1  C2   single    1.730  0.020  1.730
 C6Z  C2   C8   aromatic  1.385  0.020  1.385
 C6Z  C5   C9   single    1.502  0.020  1.502
 C6Z  C5   C6   aromatic  1.392  0.020  1.392
 C6Z  C9   C10  single    1.506  0.020  1.506
 C6Z  C16  C10  aromatic  1.399  0.020  1.399
 C6Z  C16  C15  aromatic  1.369  0.020  1.369
 C6Z  C8   C6   aromatic  1.386  0.020  1.386
 C6Z  C6   CL7  single    1.732  0.020  1.732
 C6Z  C10  N11  aromatic  1.320  0.020  1.320
 C6Z  C15  C13  aromatic  1.399  0.020  1.399
 C6Z  N11  N12  aromatic  1.314  0.020  1.314
 C6Z  C13  N12  aromatic  1.320  0.020  1.320
 C6Z  C13  S14  single    1.757  0.020  1.757
 C6Z  C3   H1   single    0.930  0.020  1.080
 C6Z  C4   H2   single    0.930  0.020  1.080
 C6Z  C8   H3   single    0.930  0.020  1.080
 C6Z  C15  H4   single    0.930  0.020  1.080
 C6Z  C16  H5   single    0.930  0.020  1.080
 C6Z  C9   H6   single    0.970  0.020  1.090
 C6Z  C9   H7   single    0.970  0.020  1.090
 C6Z  S14  H8   single    1.200  0.020  1.300

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
 C6Z  CL1  C2   C8   119.06  3.000
 C6Z  C8   C2   C3   121.19  3.000
 C6Z  CL1  C2   C3   119.75  3.000
 C6Z  H1   C3   C4   120.42  3.000
 C6Z  H1   C3   C2   120.78  3.000
 C6Z  C4   C3   C2   118.80  3.000
 C6Z  H2   C4   C5   118.93  3.000
 C6Z  H2   C4   C3   119.01  3.000
 C6Z  C5   C4   C3   122.06  3.000
 C6Z  C9   C5   C6   122.10  3.000
 C6Z  C6   C5   C4   117.13  3.000
 C6Z  C9   C5   C4   120.76  3.000
 C6Z  CL7  C6   C8   117.96  3.000
 C6Z  CL7  C6   C5   119.64  3.000
 C6Z  C8   C6   C5   122.40  3.000
 C6Z  H3   C8   C6   120.60  3.000
 C6Z  H3   C8   C2   120.98  3.000
 C6Z  C6   C8   C2   118.42  3.000
 C6Z  H4   C15  C13  121.49  3.000
 C6Z  H4   C15  C16  121.86  3.000
 C6Z  C13  C15  C16  116.65  3.000
 C6Z  H5   C16  C10  120.62  3.000
 C6Z  H5   C16  C15  121.28  3.000
 C6Z  C10  C16  C15  118.10  3.000
 C6Z  H7   C9   H6   106.49  3.000
 C6Z  H7   C9   C10  108.76  3.000
 C6Z  H6   C9   C10  109.50  3.000
 C6Z  H7   C9   C5   109.02  3.000
 C6Z  H6   C9   C5   110.75  3.000
 C6Z  C10  C9   C5   112.14  3.000
 C6Z  N11  C10  C9   116.42  3.000
 C6Z  N11  C10  C16  121.53  3.000
 C6Z  C9   C10  C16  122.04  3.000
 C6Z  N12  N11  C10  120.94  3.000
 C6Z  C13  N12  N11  120.12  3.000
 C6Z  S14  C13  N12  118.25  3.000
 C6Z  S14  C13  C15  119.09  3.000
 C6Z  N12  C13  C15  122.66  3.000
 C6Z  H8   S14  C13   96.18  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
 C6Z  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 C6Z  CONST_02  C5   C6   C8   C2     0.00   0.0  0
 C6Z  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 C6Z  CONST_04  C6   C8   C2   C3     0.00   0.0  0
 C6Z  CONST_05  C8   C2   C3   C4     0.00   0.0  0
 C6Z  CONST_06  C8   C6   C5   C4     0.00   0.0  0
 C6Z  CONST_07  N11  C10  C16  C15    0.00   0.0  0
 C6Z  CONST_08  N11  N12  C13  C15    0.00   0.0  0
 C6Z  CONST_09  N12  N11  C10  C16    0.00   0.0  0
 C6Z  CONST_10  N12  C13  C15  C16    0.00   0.0  0
 C6Z  CONST_11  C13  C15  C16  C10    0.00   0.0  0
 C6Z  CONST_12  C13  N12  N11  C10    0.00   0.0  0
 C6Z  CONST_13  CL7  C6   C8   C2   180.00   0.0  0
 C6Z  CONST_14  C9   C5   C4   C3   180.00   0.0  0
 C6Z  CONST_15  CL1  C2   C3   C4   180.00   0.0  0
 C6Z  CONST_16  CL7  C6   C5   C4   180.00   0.0  0
 C6Z  CONST_17  CL1  C2   C8   C6   180.00   0.0  0
 C6Z  CONST_18  C9   C5   C6   C8   180.00   0.0  0
 C6Z  CONST_19  C9   C10  C16  C15  180.00   0.0  0
 C6Z  CONST_20  S14  C13  C15  C16  180.00   0.0  0
 C6Z  CONST_21  N12  N11  C10  C9   180.00   0.0  0
 C6Z  CONST_22  S14  C13  N12  N11  180.00   0.0  0
 C6Z  CONST_23  H2   C4   C3   C2   180.00   0.0  0
 C6Z  CONST_24  H3   C8   C2   C3   180.00   0.0  0
 C6Z  CONST_25  H1   C3   C4   C5   180.00   0.0  0
 C6Z  CONST_26  H4   C15  C16  C10  180.00   0.0  0
 C6Z  CONST_27  H5   C16  C10  N11  180.00   0.0  0
 C6Z  Var_01    C10  C9   C5   C4   104.87  30.0  2
 C6Z  Var_02    C16  C10  C9   C5   125.24  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
 C6Z  plan-1  C2   0.020
 C6Z  plan-1  C3   0.020
 C6Z  plan-1  C4   0.020
 C6Z  plan-1  C5   0.020
 C6Z  plan-1  C6   0.020
 C6Z  plan-1  C8   0.020
 C6Z  plan-1  CL1  0.020
 C6Z  plan-1  CL7  0.020
 C6Z  plan-1  C9   0.020
 C6Z  plan-1  H1   0.020
 C6Z  plan-1  H2   0.020
 C6Z  plan-1  H3   0.020
 C6Z  plan-2  C15  0.020
 C6Z  plan-2  C16  0.020
 C6Z  plan-2  C9   0.020
 C6Z  plan-2  C10  0.020
 C6Z  plan-2  N11  0.020
 C6Z  plan-2  N12  0.020
 C6Z  plan-2  C13  0.020
 C6Z  plan-2  S14  0.020
 C6Z  plan-2  H5   0.020
 C6Z  plan-2  H4   0.020

