# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:48:13 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=O)N(C)N=C1c2ccccc2Oc3ccccc3
#
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
 89G  89G  5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one  ligand  39  23  .  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_89G
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
 89G  C4   C  CR16  0  -0.249   3.9189  -1.4056  -1.0532
 89G  C5   C  CR16  0  -0.253   1.5693   3.5641  -0.6445
 89G  C6   C  CR16  0  -0.277  -0.7177   2.8547  -0.7719
 89G  C7   C  CR16  0  -0.337   2.8427  -1.2991   1.5008
 89G  C8   C  CR16  0  -0.317   2.8329  -0.5787  -0.8027
 89G  C10  C  CR6   0  -0.013  -0.3836   1.6253  -0.2105
 89G  C13  C  CR16  0  -0.508  -2.3724  -1.5754  -0.2764
 89G  C15  C  CR6   0   0.415  -1.3683  -0.7007  -0.5489
 89G  C1   C  CR16  0  -0.269   4.4701  -2.1822  -0.0425
 89G  C2   C  CR16  0  -0.258   0.2509   3.8199  -0.9977
 89G  C3   C  CR16  0  -0.249   3.9225  -2.1279   1.2324
 89G  C9   C  CR16  0  -0.308   1.9185   2.3549  -0.0624
 89G  C11  C  CR6   0   0.362   2.3014  -0.5273   0.4807
 89G  C12  C  CR6   0   0.324   0.9419   1.3907   0.1499
 89G  C14  C  CR6   0   0.093  -1.4262   0.6097   0.0431
 89G  C16  C  CR6   0   0.568  -3.4710  -1.1826   0.5586
 89G  C18  C  CH3   0  -0.444  -0.1765  -2.2058  -1.9200
 89G  N19  N  N     0  -0.200  -2.4220   0.9627   0.7847
 89G  N20  N  NR6   0  -0.344  -3.4040   0.1160   1.0327
 89G  O21  O  O     0  -0.509  -4.4236  -1.8973   0.8523
 89G  O22  O  O2    0  -0.508   1.2066   0.2247   0.8024
 89G  H1   H  HCR6  0   0.261   4.3307  -1.4444  -2.0533
 89G  H2   H  HCR6  0   0.267   2.3331   4.3122  -0.8103
 89G  H3   H  HCR6  0   0.263  -1.7470   3.0453  -1.0475
 89G  H4   H  HCR6  0   0.268   2.4177  -1.2518   2.4954
 89G  H5   H  HCR6  0   0.280   2.4091   0.0099  -1.6054
 89G  H6   H  HCR6  0   0.302  -2.4043  -2.5762  -0.6835
 89G  H7   H  HCH3  0   0.256  -4.5924  -0.0157   2.7607
 89G  H8   H  HCH3  0   0.263  -4.2241   1.6186   2.1824
 89G  H9   H  HCH3  0   0.256  -5.4216   0.6237   1.3342
 89G  H10  H  HCR6  0   0.256   5.3167  -2.8241  -0.2462
 89G  H11  H  HCR6  0   0.262  -0.0224   4.7652  -1.4465
 89G  H12  H  HCR6  0   0.261   4.3398  -2.7297   2.0291
 89G  H13  H  HCR6  0   0.284   2.9431   2.1724   0.2359
 89G  H14  H  HCH3  0   0.246  -1.0083  -2.4425  -2.5866
 89G  H15  H  HCH3  0   0.267   0.7448  -2.1707  -2.4936
 89G  H16  H  HCH3  0   0.242  -0.0921  -2.9805  -1.1555
 89G  O23  O  O2    0  -0.440  -0.3302  -0.9203  -1.3376
 89G  C17  C  CH3   0  -0.513  -4.4783   0.6095   1.8775

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
 89G  C1   C3   aromatic  1.389  0.020  1.389
 89G  C1   C4   aromatic  1.389  0.020  1.389
 89G  C3   C7   aromatic  1.387  0.020  1.387
 89G  C4   C8   aromatic  1.388  0.020  1.388
 89G  C7   C11  aromatic  1.389  0.020  1.389
 89G  C8   C11  aromatic  1.390  0.020  1.390
 89G  C11  O22  single    1.367  0.020  1.367
 89G  C9   C12  aromatic  1.389  0.020  1.389
 89G  C9   C5   aromatic  1.387  0.020  1.387
 89G  O22  C12  single    1.362  0.020  1.362
 89G  C12  C10  aromatic  1.394  0.020  1.394
 89G  C5   C2   aromatic  1.389  0.020  1.389
 89G  C18  O23  single    1.420  0.020  1.420
 89G  O23  C15  single    1.322  0.020  1.322
 89G  C2   C6   aromatic  1.386  0.020  1.386
 89G  C10  C6   aromatic  1.392  0.020  1.392
 89G  C10  C14  single    1.477  0.020  1.477
 89G  C15  C14  single    1.439  0.020  1.439
 89G  C15  C13  double    1.359  0.020  1.359
 89G  C14  N19  double    1.291  0.020  1.291
 89G  C13  C16  single    1.435  0.020  1.435
 89G  N19  N20  single    1.320  0.020  1.320
 89G  C16  N20  single    1.384  0.020  1.384
 89G  C16  O21  double    1.227  0.020  1.227
 89G  N20  C17  single    1.453  0.020  1.453
 89G  C4   H1   single    0.930  0.020  1.080
 89G  C5   H2   single    0.930  0.020  1.080
 89G  C6   H3   single    0.930  0.020  1.080
 89G  C7   H4   single    0.930  0.020  1.080
 89G  C8   H5   single    0.930  0.020  1.080
 89G  C13  H6   single    0.930  0.020  1.080
 89G  C17  H7   single    0.970  0.020  1.090
 89G  C17  H8   single    0.970  0.020  1.090
 89G  C17  H9   single    0.970  0.020  1.090
 89G  C1   H10  single    0.930  0.020  1.080
 89G  C2   H11  single    0.930  0.020  1.080
 89G  C3   H12  single    0.930  0.020  1.080
 89G  C9   H13  single    0.930  0.020  1.080
 89G  C18  H14  single    0.970  0.020  1.090
 89G  C18  H15  single    0.970  0.020  1.090
 89G  C18  H16  single    0.970  0.020  1.090

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
 89G  H1   C4   C1   120.10  3.000
 89G  H1   C4   C8   119.07  3.000
 89G  C1   C4   C8   120.83  3.000
 89G  H2   C5   C9   119.31  3.000
 89G  H2   C5   C2   120.25  3.000
 89G  C9   C5   C2   120.43  3.000
 89G  H3   C6   C2   120.03  3.000
 89G  H3   C6   C10  119.10  3.000
 89G  C2   C6   C10  120.86  3.000
 89G  H4   C7   C11  119.83  3.000
 89G  H4   C7   C3   120.62  3.000
 89G  C11  C7   C3   119.55  3.000
 89G  H5   C8   C11  121.01  3.000
 89G  H5   C8   C4   119.79  3.000
 89G  C11  C8   C4   119.20  3.000
 89G  C14  C10  C12  120.74  3.000
 89G  C14  C10  C6   120.46  3.000
 89G  C12  C10  C6   118.76  3.000
 89G  H6   C13  C16  116.75  3.000
 89G  H6   C13  C15  122.83  3.000
 89G  C16  C13  C15  120.41  3.000
 89G  O23  C15  C14  115.36  3.000
 89G  C14  C15  C13  118.28  3.000
 89G  O23  C15  C13  126.35  3.000
 89G  H10  C1   C3   120.31  3.000
 89G  H10  C1   C4   120.36  3.000
 89G  C3   C1   C4   119.33  3.000
 89G  H11  C2   C6   119.98  3.000
 89G  H11  C2   C5   120.43  3.000
 89G  C6   C2   C5   119.59  3.000
 89G  H12  C3   C1   120.15  3.000
 89G  H12  C3   C7   119.33  3.000
 89G  C1   C3   C7   120.52  3.000
 89G  H13  C9   C12  120.42  3.000
 89G  H13  C9   C5   120.07  3.000
 89G  C12  C9   C5   119.51  3.000
 89G  O22  C11  C8   122.96  3.000
 89G  O22  C11  C7   116.43  3.000
 89G  C8   C11  C7   120.56  3.000
 89G  O22  C12  C9   122.07  3.000
 89G  O22  C12  C10  116.92  3.000
 89G  C9   C12  C10  120.83  3.000
 89G  N19  C14  C15  121.09  3.000
 89G  N19  C14  C10  117.06  3.000
 89G  C15  C14  C10  121.80  3.000
 89G  O21  C16  N20  120.15  3.000
 89G  O21  C16  C13  125.07  3.000
 89G  N20  C16  C13  114.78  3.000
 89G  H16  C18  H15  109.10  3.000
 89G  H16  C18  H14  109.43  3.000
 89G  H15  C18  H14  109.32  3.000
 89G  H16  C18  O23  111.33  3.000
 89G  H15  C18  O23  106.22  3.000
 89G  H14  C18  O23  111.36  3.000
 89G  N20  N19  C14  120.42  3.000
 89G  N19  N20  C16  124.99  3.000
 89G  C16  N20  C17  118.82  3.000
 89G  N19  N20  C17  116.19  3.000
 89G  C12  O22  C11  120.93  3.000
 89G  C18  O23  C15  118.70  3.000
 89G  H9   C17  H8   109.35  3.000
 89G  H9   C17  H7   108.77  3.000
 89G  H8   C17  H7   109.34  3.000
 89G  H9   C17  N20  110.79  3.000
 89G  H8   C17  N20  107.83  3.000
 89G  H7   C17  N20  110.75  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
 89G  CONST_01  C7   C3   C1   C4     0.00   0.0  0
 89G  CONST_02  C7   C11  C8   C4     0.00   0.0  0
 89G  CONST_03  C10  C12  C9   C5     0.00   0.0  0
 89G  CONST_04  C10  C6   C2   C5     0.00   0.0  0
 89G  CONST_05  C9   C5   C2   C6     0.00   0.0  0
 89G  CONST_06  C9   C12  C10  C6     0.00   0.0  0
 89G  CONST_07  C3   C1   C4   C8     0.00   0.0  0
 89G  CONST_08  C3   C7   C11  C8     0.00   0.0  0
 89G  CONST_09  C11  C7   C3   C1     0.00   0.0  0
 89G  CONST_10  C11  C8   C4   C1     0.00   0.0  0
 89G  CONST_11  C12  C9   C5   C2     0.00   0.0  0
 89G  CONST_12  C12  C10  C6   C2     0.00   0.0  0
 89G  CONST_13  C14  C10  C6   C2   180.00   0.0  0
 89G  CONST_14  C14  C10  C12  C9   180.00   0.0  0
 89G  CONST_15  N19  N20  C16  C13    0.00   0.0  0
 89G  CONST_16  O22  C11  C8   C4   180.00   0.0  0
 89G  CONST_17  O22  C12  C9   C5   180.00   0.0  0
 89G  CONST_18  O22  C12  C10  C6   180.00   0.0  0
 89G  CONST_19  O22  C11  C7   C3   180.00   0.0  0
 89G  CONST_20  O22  C12  C10  C14    0.00   0.0  0
 89G  CONST_21  C17  N20  C16  C13  180.00   0.0  0
 89G  CONST_22  O21  C16  N20  N19  180.00   0.0  0
 89G  CONST_23  H12  C3   C1   C4   180.00   0.0  0
 89G  CONST_24  H3   C6   C2   C5   180.00   0.0  0
 89G  CONST_25  H2   C5   C2   C6   180.00   0.0  0
 89G  CONST_26  H10  C1   C3   C7   180.00   0.0  0
 89G  CONST_27  H5   C8   C11  C7   180.00   0.0  0
 89G  CONST_28  H4   C7   C11  C8   180.00   0.0  0
 89G  CONST_29  H13  C9   C12  C10  180.00   0.0  0
 89G  CONST_30  H11  C2   C6   C10  180.00   0.0  0
 89G  CONST_31  H1   C4   C1   C3   180.00   0.0  0
 89G  CONST_32  O21  C16  N20  C17    0.00   0.0  0
 89G  Var_01    C15  C14  C10  C6   121.31  30.0  2
 89G  Var_02    H7   C17  N20  C16   57.77  30.0  3
 89G  Var_03    H14  C18  O23  C15   62.84  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
 89G  plan-1  C10  0.020
 89G  plan-1  C13  0.020
 89G  plan-1  C15  0.020
 89G  plan-1  C14  0.020
 89G  plan-1  C16  0.020
 89G  plan-1  N19  0.020
 89G  plan-1  N20  0.020
 89G  plan-1  O21  0.020
 89G  plan-1  H6   0.020
 89G  plan-1  O23  0.020
 89G  plan-1  C17  0.020
 89G  plan-2  C4   0.020
 89G  plan-2  C7   0.020
 89G  plan-2  C8   0.020
 89G  plan-2  C1   0.020
 89G  plan-2  C3   0.020
 89G  plan-2  C11  0.020
 89G  plan-2  O22  0.020
 89G  plan-2  H1   0.020
 89G  plan-2  H4   0.020
 89G  plan-2  H5   0.020
 89G  plan-2  H10  0.020
 89G  plan-2  H12  0.020
 89G  plan-3  C5   0.020
 89G  plan-3  C6   0.020
 89G  plan-3  C10  0.020
 89G  plan-3  C2   0.020
 89G  plan-3  C9   0.020
 89G  plan-3  C12  0.020
 89G  plan-3  C14  0.020
 89G  plan-3  O22  0.020
 89G  plan-3  H2   0.020
 89G  plan-3  H3   0.020
 89G  plan-3  H11  0.020
 89G  plan-3  H13  0.020

