# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:55:38 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NN=CC=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
 W3G  W3G  'pyridazin-3(2H)-one      '  ligand  11  7  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W3G
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
 W3G  N1  N  NR16  0  -0.477  -4.6507  15.1572  -1.4427
 W3G  O   O  O     0  -0.495  -6.7555  15.0261  -0.6159
 W3G  C   C  CR6   0   0.522  -5.5560  15.1557  -0.4059
 W3G  N   N  N     0  -0.192  -3.3355  15.2855  -1.3763
 W3G  C3  C  CR16  0  -0.101  -2.8098  15.4295  -0.2050
 W3G  C2  C  CR16  0  -0.229  -3.5941  15.4533   0.9826
 W3G  C1  C  CR16  0  -0.339  -4.9345  15.3188   0.8899
 W3G  H1  H  HNR6  0   0.428  -5.0127  15.0493  -2.3815
 W3G  H2  H  HCR6  0   0.294  -1.7345  15.5310  -0.1716
 W3G  H3  H  HCR6  0   0.294  -3.1058  15.5786   1.9396
 W3G  H4  H  HCR6  0   0.295  -5.5747  15.3308   1.7614

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
 W3G  N1  N   single  1.323  0.020  1.323
 W3G  N1  C   single  1.376  0.020  1.376
 W3G  N   C3  double  1.292  0.020  1.292
 W3G  O   C   double  1.225  0.020  1.225
 W3G  C   C1  single  1.446  0.020  1.446
 W3G  C3  C2  single  1.423  0.020  1.423
 W3G  C1  C2  double  1.350  0.020  1.350
 W3G  N1  H1  single  0.860  0.020  1.020
 W3G  C3  H2  single  0.930  0.020  1.080
 W3G  C2  H3  single  0.930  0.020  1.080
 W3G  C1  H4  single  0.930  0.020  1.080

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
 W3G  H1  N1  N   114.36  3.000
 W3G  H1  N1  C   117.60  3.000
 W3G  N   N1  C   128.04  3.000
 W3G  C1  C   O   125.90  3.000
 W3G  C1  C   N1  113.08  3.000
 W3G  O   C   N1  121.02  3.000
 W3G  C3  N   N1  117.44  3.000
 W3G  H2  C3  C2  121.39  3.000
 W3G  H2  C3  N   116.32  3.000
 W3G  C2  C3  N   122.29  3.000
 W3G  H3  C2  C1  121.36  3.000
 W3G  H3  C2  C3  119.43  3.000
 W3G  C1  C2  C3  119.20  3.000
 W3G  H4  C1  C2  122.08  3.000
 W3G  H4  C1  C   117.96  3.000
 W3G  C2  C1  C   119.96  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
 W3G  CONST_01  C1  C   N1  N     0.00  0.0  0
 W3G  CONST_02  N   N1  C   O   180.00  0.0  0
 W3G  CONST_03  H1  N1  C   C1  180.00  0.0  0

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
 W3G  plan-1  N1  0.020
 W3G  plan-1  O   0.020
 W3G  plan-1  C   0.020
 W3G  plan-1  N   0.020
 W3G  plan-1  C3  0.020
 W3G  plan-1  C2  0.020
 W3G  plan-1  C1  0.020
 W3G  plan-1  H1  0.020
 W3G  plan-1  H2  0.020
 W3G  plan-1  H3  0.020
 W3G  plan-1  H4  0.020

