# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:47:54 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: N-ethyl-6-methylpyridazin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1ccc(C)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
 K3J  K3J  N-ethyl-6-methylpyridazin-3-amine  ligand  21  10  .  2022-07-25  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_K3J
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
 K3J  N1   N  N     0  -0.278   1.6877  -1.0698  -0.1199
 K3J  C4   C  CR16  0  -0.258   1.4399   1.2711   0.1049
 K3J  C5   C  CR6   0   0.195   2.2396   0.1216  -0.0073
 K3J  C6   C  CH3   0  -0.725   3.7338   0.2032  -0.0077
 K3J  C    C  CH3   0  -0.687  -4.1572  -0.0621   0.0663
 K3J  C1   C  CH2   0  -0.276  -2.7838   0.5654  -0.0781
 K3J  C2   C  CR6   0   0.458  -0.4296  -0.1785  -0.0022
 K3J  C3   C  CR16  0  -0.296   0.0827   1.1326   0.1052
 K3J  N2   N  N     0  -0.336   0.3825  -1.2267  -0.1204
 K3J  H1   H  HCR6  0   0.273   1.8962   2.2495   0.1846
 K3J  H2   H  HCH3  0   0.249   4.1096   0.5729   0.9478
 K3J  H3   H  HCH3  0   0.248   4.1713  -0.7768  -0.1886
 K3J  H4   H  HCH3  0   0.247   4.0925   0.8860  -0.7793
 K3J  H5   H  HNH1  0   0.380  -2.0069  -1.3880  -0.2341
 K3J  H6   H  HCH3  0   0.233  -4.3410  -0.8005  -0.7156
 K3J  H7   H  HCH3  0   0.235  -4.2642  -0.5543   1.0331
 K3J  H8   H  HCH3  0   0.244  -4.9277   0.7030  -0.0127
 K3J  H9   H  HCH2  0   0.234  -2.6441   1.3077   0.7114
 K3J  H10  H  HCH2  0   0.226  -2.7191   1.1033  -1.0319
 K3J  H11  H  HCR6  0   0.285  -0.5686   1.9922   0.1806
 K3J  N    N  NH1   0  -0.651  -1.7563  -0.4467   0.0267

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
 K3J  C4  C3   aromatic  1.364  0.020  1.364
 K3J  C4  C5   aromatic  1.405  0.020  1.405
 K3J  C3  C2   aromatic  1.412  0.020  1.412
 K3J  C1  C    single    1.517  0.020  1.517
 K3J  C1  N    single    1.446  0.020  1.446
 K3J  C5  C6   single    1.496  0.020  1.496
 K3J  C5  N1   aromatic  1.318  0.020  1.318
 K3J  C2  N    single    1.354  0.020  1.354
 K3J  C2  N2   aromatic  1.331  0.020  1.331
 K3J  N1  N2   aromatic  1.315  0.020  1.315
 K3J  C4  H1   single    0.930  0.020  1.080
 K3J  C6  H2   single    0.970  0.020  1.090
 K3J  C6  H3   single    0.970  0.020  1.090
 K3J  C6  H4   single    0.970  0.020  1.090
 K3J  N   H5   single    0.890  0.020  1.040
 K3J  C   H6   single    0.970  0.020  1.090
 K3J  C   H7   single    0.970  0.020  1.090
 K3J  C   H8   single    0.970  0.020  1.090
 K3J  C1  H9   single    0.970  0.020  1.090
 K3J  C1  H10  single    0.970  0.020  1.090
 K3J  C3  H11  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
 K3J  N2   N1  C5  121.58  3.000
 K3J  H1   C4  C3  120.73  3.000
 K3J  H1   C4  C5  120.37  3.000
 K3J  C3   C4  C5  118.90  3.000
 K3J  C6   C5  C4  121.59  3.000
 K3J  C6   C5  N1  117.87  3.000
 K3J  C4   C5  N1  120.55  3.000
 K3J  H4   C6  H3  108.29  3.000
 K3J  H4   C6  H2  107.09  3.000
 K3J  H3   C6  H2  108.18  3.000
 K3J  H4   C6  C5  111.27  3.000
 K3J  H3   C6  C5  110.63  3.000
 K3J  H2   C6  C5  111.23  3.000
 K3J  H8   C   H7  108.19  3.000
 K3J  H8   C   H6  107.72  3.000
 K3J  H7   C   H6  108.27  3.000
 K3J  H8   C   C1  110.07  3.000
 K3J  H7   C   C1  111.11  3.000
 K3J  H6   C   C1  111.36  3.000
 K3J  H10  C1  H9  106.71  3.000
 K3J  H10  C1  C   109.82  3.000
 K3J  H9   C1  C   109.15  3.000
 K3J  H10  C1  N   111.36  3.000
 K3J  H9   C1  N   109.40  3.000
 K3J  C    C1  N   110.30  3.000
 K3J  N2   C2  C3  121.11  3.000
 K3J  N2   C2  N   116.34  3.000
 K3J  C3   C2  N   122.55  3.000
 K3J  H11  C3  C2  121.68  3.000
 K3J  H11  C3  C4  121.25  3.000
 K3J  C2   C3  C4  117.08  3.000
 K3J  C2   N2  N1  120.78  3.000
 K3J  H5   N   C2  115.02  3.000
 K3J  H5   N   C1  117.26  3.000
 K3J  C2   N   C1  123.79  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
 K3J  CONST_01  C3   C4  C5  N1     0.00   0.0  0
 K3J  CONST_02  C3   C2  N2  N1     0.00   0.0  0
 K3J  CONST_03  N2   C2  C3  C4     0.00   0.0  0
 K3J  CONST_04  N2   N1  C5  C4     0.00   0.0  0
 K3J  CONST_05  C2   C3  C4  C5     0.00   0.0  0
 K3J  CONST_06  C2   N2  N1  C5     0.00   0.0  0
 K3J  CONST_07  N    C2  N2  N1   180.00   0.0  0
 K3J  CONST_08  N    C2  C3  C4   180.00   0.0  0
 K3J  CONST_09  C3   C4  C5  C6   180.00   0.0  0
 K3J  CONST_10  N2   N1  C5  C6   180.00   0.0  0
 K3J  CONST_11  H1   C4  C5  N1   180.00   0.0  0
 K3J  CONST_12  H11  C3  C4  C5   180.00   0.0  0
 K3J  CONST_13  C3   C2  N   C1     0.00   0.0  0
 K3J  CONST_14  N2   C2  N   C1   180.00   0.0  0
 K3J  CONST_15  H5   N   C2  C3   180.00   0.0  0
 K3J  Var_01    H2   C6  C5  N1  -115.60  30.0  2
 K3J  Var_02    C2   N   C1  C   -176.87  30.0  3
 K3J  Var_03    H6   C   C1  N    -60.63  30.0  3

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
 K3J  plan-1  N1   0.020
 K3J  plan-1  C4   0.020
 K3J  plan-1  C5   0.020
 K3J  plan-1  C6   0.020
 K3J  plan-1  C2   0.020
 K3J  plan-1  C3   0.020
 K3J  plan-1  N2   0.020
 K3J  plan-1  H1   0.020
 K3J  plan-1  H11  0.020
 K3J  plan-1  N    0.020
 K3J  plan-2  C1   0.020
 K3J  plan-2  C2   0.020
 K3J  plan-2  H5   0.020
 K3J  plan-2  N    0.020

