# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 04:19:42 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 6-methylpyridazin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)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
 CVG  CVG  '6-methylpyridazin-3-ol   '  ligand  14  8  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CVG
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
 CVG  C4  C  CR16  0  -0.251   0.7289   1.3020  -0.1130
 CVG  C3  C  CR16  0  -0.277  -0.6313   1.3753  -0.1749
 CVG  C2  C  CR6   0   0.448  -1.3176   0.1517  -0.1699
 CVG  C1  C  CR6   0   0.212   1.3351   0.0330  -0.0492
 CVG  O   O  OH1   0  -0.612  -2.6478   0.1613  -0.2291
 CVG  N1  N  N     0  -0.324  -0.7066  -1.0072  -0.1085
 CVG  N   N  N     0  -0.282   0.6120  -1.0663  -0.0478
 CVG  C   C  CH3   0  -0.723   2.8220  -0.1104   0.0172
 CVG  H5  H  HCR6  0   0.282   1.3371   2.1969  -0.1113
 CVG  H4  H  HCR6  0   0.292  -1.1622   2.3163  -0.2252
 CVG  H2  H  HCH3  0   0.255   3.2922   0.2686  -0.8917
 CVG  H1  H  HCH3  0   0.253   3.2327   0.4570   0.8531
 CVG  H   H  HCH3  0   0.253   3.1030  -1.1546   0.1373
 CVG  H3  H  HOH1  0   0.473  -2.9686  -0.7513  -0.2196

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
 CVG  C   C1  single    1.495  0.020  1.495
 CVG  C1  N   aromatic  1.316  0.020  1.316
 CVG  C1  C4  aromatic  1.408  0.020  1.408
 CVG  N   N1  aromatic  1.321  0.020  1.321
 CVG  C4  C3  aromatic  1.364  0.020  1.364
 CVG  N1  C2  aromatic  1.311  0.020  1.311
 CVG  C3  C2  aromatic  1.403  0.020  1.403
 CVG  C2  O   single    1.332  0.020  1.332
 CVG  C4  H5  single    0.930  0.020  1.080
 CVG  C3  H4  single    0.930  0.020  1.080
 CVG  C   H2  single    0.970  0.020  1.090
 CVG  C   H1  single    0.970  0.020  1.090
 CVG  C   H   single    0.970  0.020  1.090
 CVG  O   H3  single    0.850  0.020  0.980

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
 CVG  H5  C4  C1  120.23  3.000
 CVG  H5  C4  C3  121.08  3.000
 CVG  C1  C4  C3  118.69  3.000
 CVG  H4  C3  C2  121.26  3.000
 CVG  H4  C3  C4  122.58  3.000
 CVG  C2  C3  C4  116.16  3.000
 CVG  N1  C2  O   118.29  3.000
 CVG  O   C2  C3  118.83  3.000
 CVG  N1  C2  C3  122.89  3.000
 CVG  C   C1  N   117.79  3.000
 CVG  N   C1  C4  121.10  3.000
 CVG  C   C1  C4  121.11  3.000
 CVG  H3  O   C2  108.91  3.000
 CVG  N   N1  C2  120.44  3.000
 CVG  N1  N   C1  120.73  3.000
 CVG  H   C   H1  108.51  3.000
 CVG  H   C   H2  108.30  3.000
 CVG  H1  C   H2  107.18  3.000
 CVG  H   C   C1  110.72  3.000
 CVG  H1  C   C1  111.02  3.000
 CVG  H2  C   C1  110.99  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
 CVG  CONST_01  N1  N   C1  C4    0.00   0.0  0
 CVG  CONST_02  N1  C2  C3  C4    0.00   0.0  0
 CVG  CONST_03  N   C1  C4  C3    0.00   0.0  0
 CVG  CONST_04  N   N1  C2  C3    0.00   0.0  0
 CVG  CONST_05  C1  N   N1  C2    0.00   0.0  0
 CVG  CONST_06  C1  C4  C3  C2    0.00   0.0  0
 CVG  CONST_07  O   C2  C3  C4  180.00   0.0  0
 CVG  CONST_08  C   C1  C4  C3  180.00   0.0  0
 CVG  CONST_09  N   N1  C2  O   180.00   0.0  0
 CVG  CONST_10  C   C1  N   N1  180.00   0.0  0
 CVG  CONST_11  H5  C4  C3  C2  180.00   0.0  0
 CVG  CONST_12  H4  C3  C4  C1  180.00   0.0  0
 CVG  Var_01    H2  C   C1  C4  -64.01  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
 CVG  plan-1  C4  0.020
 CVG  plan-1  C3  0.020
 CVG  plan-1  C2  0.020
 CVG  plan-1  C1  0.020
 CVG  plan-1  O   0.020
 CVG  plan-1  N1  0.020
 CVG  plan-1  N   0.020
 CVG  plan-1  C   0.020
 CVG  plan-1  H5  0.020
 CVG  plan-1  H4  0.020

