# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 16:01:11 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 4-methylpyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccnnc1
#
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
 DKG  DKG  '4-methylpyridazine       '  ligand  13  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DKG
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
 DKG  C7  C  CH3   0  -0.723   2.4278  -0.0392   0.0502
 DKG  C4  C  CR6   0   0.094   0.9353  -0.0776   0.0308
 DKG  C5  C  CR16  0  -0.287   0.2090  -1.2500   0.0476
 DKG  C3  C  CR16  0  -0.114   0.1710   1.0936   0.0138
 DKG  N2  N  N     0  -0.253  -1.1483   1.1192   0.0203
 DKG  N1  N  N     0  -0.263  -1.8299  -0.0053   0.0434
 DKG  C6  C  CR16  0  -0.076  -1.1779  -1.1547   0.0550
 DKG  H1  H  HCH3  0   0.266   2.7922  -0.0844   1.0782
 DKG  H2  H  HCH3  0   0.258   2.8522  -0.8876  -0.4841
 DKG  H3  H  HCH3  0   0.256   2.8106   0.8781  -0.3943
 DKG  H4  H  HCR6  0   0.279   0.6902  -2.2197   0.0525
 DKG  H5  H  HCR6  0   0.276   0.6545   2.0641  -0.0108
 DKG  H6  H  HCR6  0   0.285  -1.7949  -2.0443   0.0702

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
 DKG  C7  C4  single    1.493  0.020  1.493
 DKG  C4  C3  aromatic  1.399  0.020  1.399
 DKG  C4  C5  aromatic  1.379  0.020  1.379
 DKG  C3  N2  aromatic  1.320  0.020  1.320
 DKG  N2  N1  aromatic  1.315  0.020  1.315
 DKG  C5  C6  aromatic  1.390  0.020  1.390
 DKG  N1  C6  aromatic  1.321  0.020  1.321
 DKG  C7  H1  single    0.970  0.020  1.090
 DKG  C7  H2  single    0.970  0.020  1.090
 DKG  C7  H3  single    0.970  0.020  1.090
 DKG  C5  H4  single    0.930  0.020  1.080
 DKG  C3  H5  single    0.930  0.020  1.080
 DKG  C6  H6  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
 DKG  H3  C7  H2  108.61  3.000
 DKG  H3  C7  H1  107.58  3.000
 DKG  H2  C7  H1  107.44  3.000
 DKG  H3  C7  C4  111.58  3.000
 DKG  H2  C7  C4  111.30  3.000
 DKG  H1  C7  C4  110.17  3.000
 DKG  C3  C4  C5  115.10  3.000
 DKG  C5  C4  C7  123.24  3.000
 DKG  C3  C4  C7  121.66  3.000
 DKG  H4  C5  C6  120.32  3.000
 DKG  H4  C5  C4  121.83  3.000
 DKG  C6  C5  C4  117.85  3.000
 DKG  H5  C3  N2  115.37  3.000
 DKG  H5  C3  C4  120.40  3.000
 DKG  N2  C3  C4  124.23  3.000
 DKG  N1  N2  C3  120.11  3.000
 DKG  C6  N1  N2  119.22  3.000
 DKG  H6  C6  N1  115.70  3.000
 DKG  H6  C6  C5  120.81  3.000
 DKG  N1  C6  C5  123.49  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
 DKG  CONST_01  N1  N2  C3  C4    0.00   0.0  0
 DKG  CONST_02  N1  C6  C5  C4    0.00   0.0  0
 DKG  CONST_03  N2  C3  C4  C5    0.00   0.0  0
 DKG  CONST_04  N2  N1  C6  C5    0.00   0.0  0
 DKG  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 DKG  CONST_06  C6  N1  N2  C3    0.00   0.0  0
 DKG  CONST_07  N2  C3  C4  C7  180.00   0.0  0
 DKG  CONST_08  C6  C5  C4  C7  180.00   0.0  0
 DKG  CONST_09  H6  C6  C5  C4  180.00   0.0  0
 DKG  CONST_10  H5  C3  C4  C5  180.00   0.0  0
 DKG  CONST_11  H4  C5  C4  C3  180.00   0.0  0
 DKG  Var_01    H1  C7  C4  C5  -85.63  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
 DKG  plan-1  C7  0.020
 DKG  plan-1  C4  0.020
 DKG  plan-1  C5  0.020
 DKG  plan-1  C3  0.020
 DKG  plan-1  N2  0.020
 DKG  plan-1  N1  0.020
 DKG  plan-1  C6  0.020
 DKG  plan-1  H4  0.020
 DKG  plan-1  H5  0.020
 DKG  plan-1  H6  0.020

