# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:03:33 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC1=CC(=O)N(C)N=C1c2ccccc2
#
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
 89J  89J  2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one  ligand  29  16  .  2022-07-23  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_89J
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
 89J  C4   C  CR16  0  -0.273  -2.0359  -1.1584   0.8196
 89J  C5   C  CR16  0  -0.296  -2.1863   0.4317  -0.9784
 89J  C6   C  CR6   0   0.032  -1.4093  -0.2858  -0.0683
 89J  C7   C  CR16  0  -0.500   2.1046   1.1038   0.0606
 89J  C8   C  CR6   0   0.120   0.0656  -0.1596  -0.0678
 89J  C10  C  CR6   0   0.553   2.8329  -0.1075  -0.1111
 89J  C1   C  CR16  0  -0.257  -4.1828  -0.5890  -0.1060
 89J  C2   C  CR16  0  -0.243  -3.4148  -1.3083   0.8009
 89J  C3   C  CR16  0  -0.239  -3.5656   0.2793  -0.9963
 89J  C9   C  CR6   0   0.386   0.7306   1.1168   0.0992
 89J  C12  C  CH3   0  -0.535   0.6022   3.5157   0.5452
 89J  N13  N  N     0  -0.208   0.7324  -1.2570  -0.1972
 89J  N14  N  NR6   0  -0.344   2.0514  -1.2497  -0.2094
 89J  N15  N  NH1   0  -0.669   0.0068   2.2299   0.2913
 89J  O16  O  O     0  -0.529   4.0587  -0.2056  -0.1642
 89J  H1   H  HCR6  0   0.258  -1.4401  -1.7129   1.5333
 89J  H2   H  HCR6  0   0.271  -1.7138   1.0954  -1.6924
 89J  H3   H  HCR6  0   0.281   2.6843   2.0087   0.1796
 89J  H4   H  HCR6  0   0.262  -5.2585  -0.7070  -0.1197
 89J  H5   H  HCR6  0   0.262  -3.8911  -1.9857   1.4977
 89J  H6   H  HCR6  0   0.262  -4.1570   0.8344  -1.7124
 89J  H7   H  HCH3  0   0.252   3.3933  -2.7300   0.4416
 89J  H8   H  HCH3  0   0.259   1.9318  -3.3014  -0.3812
 89J  H9   H  HCH3  0   0.251   3.2530  -2.5767  -1.3143
 89J  H10  H  HCH3  0   0.238   1.2176   3.5126   1.4491
 89J  H11  H  HCH3  0   0.242   1.2268   3.8378  -0.2903
 89J  H12  H  HCH3  0   0.268  -0.1921   4.2447   0.6743
 89J  H13  H  HNH1  0   0.408  -0.9847   2.1411   0.4334
 89J  C11  C  CH3   0  -0.511   2.7014  -2.5371  -0.3761

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
 89J  C11  N14  single    1.452  0.020  1.452
 89J  O16  C10  double    1.231  0.020  1.231
 89J  N14  C10  single    1.387  0.020  1.387
 89J  N14  N13  single    1.319  0.020  1.319
 89J  C10  C7   single    1.424  0.020  1.424
 89J  N13  C8   double    1.291  0.020  1.291
 89J  C7   C9   double    1.375  0.020  1.375
 89J  C5   C3   aromatic  1.388  0.020  1.388
 89J  C5   C6   aromatic  1.395  0.020  1.395
 89J  C8   C9   single    1.449  0.020  1.449
 89J  C8   C6   single    1.480  0.020  1.480
 89J  C9   N15  single    1.342  0.020  1.342
 89J  C3   C1   aromatic  1.388  0.020  1.388
 89J  C6   C4   aromatic  1.394  0.020  1.394
 89J  N15  C12  single    1.440  0.020  1.440
 89J  C1   C2   aromatic  1.389  0.020  1.389
 89J  C4   C2   aromatic  1.387  0.020  1.387
 89J  C4   H1   single    0.930  0.020  1.080
 89J  C5   H2   single    0.930  0.020  1.080
 89J  C7   H3   single    0.930  0.020  1.080
 89J  C1   H4   single    0.930  0.020  1.080
 89J  C2   H5   single    0.930  0.020  1.080
 89J  C3   H6   single    0.930  0.020  1.080
 89J  C11  H7   single    0.970  0.020  1.090
 89J  C11  H8   single    0.970  0.020  1.090
 89J  C11  H9   single    0.970  0.020  1.090
 89J  C12  H10  single    0.970  0.020  1.090
 89J  C12  H11  single    0.970  0.020  1.090
 89J  C12  H12  single    0.970  0.020  1.090
 89J  N15  H13  single    0.860  0.020  1.020

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
 89J  H1   C4   C2   120.04  3.000
 89J  H1   C4   C6   119.56  3.000
 89J  C2   C4   C6   120.40  3.000
 89J  H2   C5   C3   119.49  3.000
 89J  H2   C5   C6   120.14  3.000
 89J  C3   C5   C6   120.36  3.000
 89J  C8   C6   C5   120.75  3.000
 89J  C8   C6   C4   120.07  3.000
 89J  C5   C6   C4   119.15  3.000
 89J  H3   C7   C9   121.66  3.000
 89J  H3   C7   C10  116.82  3.000
 89J  C9   C7   C10  121.51  3.000
 89J  N13  C8   C9   121.57  3.000
 89J  C9   C8   C6   122.17  3.000
 89J  N13  C8   C6   116.25  3.000
 89J  O16  C10  N14  119.49  3.000
 89J  N14  C10  C7   114.89  3.000
 89J  O16  C10  C7   125.62  3.000
 89J  H4   C1   C3   120.13  3.000
 89J  H4   C1   C2   120.09  3.000
 89J  C3   C1   C2   119.78  3.000
 89J  H5   C2   C1   120.07  3.000
 89J  H5   C2   C4   119.77  3.000
 89J  C1   C2   C4   120.16  3.000
 89J  H6   C3   C1   120.16  3.000
 89J  H6   C3   C5   119.70  3.000
 89J  C1   C3   C5   120.15  3.000
 89J  N15  C9   C8   119.98  3.000
 89J  N15  C9   C7   123.45  3.000
 89J  C8   C9   C7   116.57  3.000
 89J  H12  C12  H11  108.15  3.000
 89J  H12  C12  H10  108.38  3.000
 89J  H11  C12  H10  108.14  3.000
 89J  H12  C12  N15  108.55  3.000
 89J  H11  C12  N15  111.42  3.000
 89J  H10  C12  N15  112.09  3.000
 89J  N14  N13  C8   120.85  3.000
 89J  N13  N14  C11  116.35  3.000
 89J  N13  N14  C10  124.55  3.000
 89J  C11  N14  C10  119.08  3.000
 89J  H13  N15  C12  117.50  3.000
 89J  H13  N15  C9   118.62  3.000
 89J  C12  N15  C9   122.90  3.000
 89J  H9   C11  H8   109.25  3.000
 89J  H9   C11  H7   108.59  3.000
 89J  H8   C11  H7   109.26  3.000
 89J  H9   C11  N14  110.97  3.000
 89J  H8   C11  N14  107.92  3.000
 89J  H7   C11  N14  110.82  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
 89J  CONST_01  C3   C5   C6   C4     0.00   0.0  0
 89J  CONST_02  C3   C1   C2   C4     0.00   0.0  0
 89J  CONST_03  C2   C1   C3   C5     0.00   0.0  0
 89J  CONST_04  C2   C4   C6   C5     0.00   0.0  0
 89J  CONST_05  C1   C3   C5   C6     0.00   0.0  0
 89J  CONST_06  C1   C2   C4   C6     0.00   0.0  0
 89J  CONST_07  C3   C5   C6   C8   180.00   0.0  0
 89J  CONST_08  C2   C4   C6   C8   180.00   0.0  0
 89J  CONST_09  N13  N14  C10  C7     0.00   0.0  0
 89J  CONST_10  C11  N14  C10  C7   180.00   0.0  0
 89J  CONST_11  O16  C10  N14  N13  180.00   0.0  0
 89J  CONST_12  H2   C5   C6   C4   180.00   0.0  0
 89J  CONST_13  H4   C1   C2   C4   180.00   0.0  0
 89J  CONST_14  H1   C4   C6   C5   180.00   0.0  0
 89J  CONST_15  H6   C3   C5   C6   180.00   0.0  0
 89J  CONST_16  H5   C2   C4   C6   180.00   0.0  0
 89J  CONST_17  O16  C10  N14  C11    0.00   0.0  0
 89J  Var_01    N13  C8   C6   C4    53.85  30.0  3
 89J  Var_02    C12  N15  C9   C7    -3.28  30.0  2
 89J  Var_03    H7   C11  N14  C10   57.56  30.0  3
 89J  Var_04    H10  C12  N15  C9   -59.75  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
 89J  plan-1  C4   0.020
 89J  plan-1  C5   0.020
 89J  plan-1  C6   0.020
 89J  plan-1  C8   0.020
 89J  plan-1  C1   0.020
 89J  plan-1  C2   0.020
 89J  plan-1  C3   0.020
 89J  plan-1  H1   0.020
 89J  plan-1  H2   0.020
 89J  plan-1  H4   0.020
 89J  plan-1  H5   0.020
 89J  plan-1  H6   0.020
 89J  plan-2  C6   0.020
 89J  plan-2  C7   0.020
 89J  plan-2  C8   0.020
 89J  plan-2  C10  0.020
 89J  plan-2  C9   0.020
 89J  plan-2  N13  0.020
 89J  plan-2  N14  0.020
 89J  plan-2  N15  0.020
 89J  plan-2  O16  0.020
 89J  plan-2  H3   0.020
 89J  plan-2  C11  0.020

