# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 06:59:43 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nnc(c(C)c1C)c2ccc(Cl)cc2
#
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
 CWG  CWG  3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine  ligand  30  17  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CWG
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
 CWG  C1   C   CR6   0   0.140  -0.5878   0.0930   0.0330
 CWG  C2   C   CR6   0   0.060   0.8920   0.1341   0.0471
 CWG  C3   C   CR6   0   0.058  -1.3259  -1.0956  -0.1941
 CWG  C11  C   CR16  0  -0.196   3.0168  -0.6742   0.8758
 CWG  C12  C   CR6   0   0.470  -3.2162   0.2904   0.1298
 CWG  C14  C   CR6   0  -0.050   3.6645   0.2967   0.1286
 CWG  C17  C   CH3   0  -0.417  -5.1004   1.6928   0.4113
 CWG  C10  C   CR16  0  -0.198   2.9513   1.1927  -0.6527
 CWG  C5   C   CR16  0  -0.289   1.5684   1.1087  -0.6835
 CWG  C6   C   CR16  0  -0.288   1.6333  -0.7488   0.8295
 CWG  C7   C   CR6   0   0.012  -2.6992  -0.9995  -0.1109
 CWG  C8   C   CH3   0  -0.773  -0.6598  -2.3912  -0.5487
 CWG  N4   N   N     0  -0.277  -1.1653   1.2573   0.2425
 CWG  N9   N   N     0  -0.324  -2.4760   1.3616   0.2781
 CWG  O15  O   O2    0  -0.466  -4.5393   0.4052   0.1895
 CWG  CL1  CL  CL    0  -0.126   5.3937   0.3950   0.1747
 CWG  H1   H   HCR6  0   0.283   3.5791  -1.3623   1.4920
 CWG  H2   H   HCH3  0   0.261  -4.3763  -2.1753   0.5150
 CWG  H3   H   HCH3  0   0.262  -4.1873  -2.0689  -1.2257
 CWG  H4   H   HCH3  0   0.257  -3.1196  -3.1052  -0.2850
 CWG  H5   H   HCH3  0   0.233  -4.7705   2.1205   1.3586
 CWG  H6   H   HCH3  0   0.233  -4.8512   2.3857  -0.3931
 CWG  H7   H   HCH3  0   0.249  -6.1766   1.5442   0.4379
 CWG  H8   H   HCR6  0   0.282   3.4648   1.9492  -1.2302
 CWG  H9   H   HCR6  0   0.265   1.0116   1.8093  -1.2919
 CWG  H10  H   HCR6  0   0.269   1.1343  -1.4989   1.4298
 CWG  H11  H   HCH3  0   0.266  -0.5951  -3.0559   0.3150
 CWG  H12  H   HCH3  0   0.267  -1.2197  -2.9175  -1.3201
 CWG  H13  H   HCH3  0   0.267   0.3492  -2.2402  -0.9236
 CWG  C13  C   CH3   0  -0.731  -3.6375  -2.1505  -0.2859

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
 CWG  CL1  C14  single    1.733  0.020  1.733
 CWG  C11  C14  aromatic  1.386  0.020  1.386
 CWG  C11  C6   aromatic  1.386  0.020  1.386
 CWG  C14  C10  aromatic  1.386  0.020  1.386
 CWG  C6   C2   aromatic  1.393  0.020  1.393
 CWG  C10  C5   aromatic  1.386  0.020  1.386
 CWG  C2   C5   aromatic  1.393  0.020  1.393
 CWG  C2   C1   single    1.480  0.020  1.480
 CWG  N4   C1   aromatic  1.316  0.020  1.316
 CWG  N4   N9   aromatic  1.315  0.020  1.315
 CWG  C1   C3   aromatic  1.417  0.020  1.417
 CWG  N9   C12  aromatic  1.311  0.020  1.311
 CWG  C3   C8   single    1.499  0.020  1.499
 CWG  C3   C7   aromatic  1.379  0.020  1.379
 CWG  C12  C7   aromatic  1.410  0.020  1.410
 CWG  C12  O15  single    1.329  0.020  1.329
 CWG  C7   C13  single    1.495  0.020  1.495
 CWG  O15  C17  single    1.422  0.020  1.422
 CWG  C11  H1   single    0.930  0.020  1.080
 CWG  C13  H2   single    0.970  0.020  1.090
 CWG  C13  H3   single    0.970  0.020  1.090
 CWG  C13  H4   single    0.970  0.020  1.090
 CWG  C17  H5   single    0.970  0.020  1.090
 CWG  C17  H6   single    0.970  0.020  1.090
 CWG  C17  H7   single    0.970  0.020  1.090
 CWG  C10  H8   single    0.930  0.020  1.080
 CWG  C5   H9   single    0.930  0.020  1.080
 CWG  C6   H10  single    0.930  0.020  1.080
 CWG  C8   H11  single    0.970  0.020  1.090
 CWG  C8   H12  single    0.970  0.020  1.090
 CWG  C8   H13  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
 CWG  N4   C1   C3   122.60  3.000
 CWG  C3   C1   C2   123.05  3.000
 CWG  N4   C1   C2   114.35  3.000
 CWG  C6   C2   C5   118.65  3.000
 CWG  C5   C2   C1   119.98  3.000
 CWG  C6   C2   C1   121.30  3.000
 CWG  C8   C3   C7   121.12  3.000
 CWG  C7   C3   C1   116.77  3.000
 CWG  C8   C3   C1   122.08  3.000
 CWG  H1   C11  C6   120.24  3.000
 CWG  H1   C11  C14  120.67  3.000
 CWG  C6   C11  C14  119.09  3.000
 CWG  O15  C12  N9   119.11  3.000
 CWG  O15  C12  C7   116.84  3.000
 CWG  N9   C12  C7   124.04  3.000
 CWG  CL1  C14  C10  119.46  3.000
 CWG  C10  C14  C11  121.08  3.000
 CWG  CL1  C14  C11  119.46  3.000
 CWG  H7   C17  H6   109.34  3.000
 CWG  H7   C17  H5   109.39  3.000
 CWG  H6   C17  H5   108.81  3.000
 CWG  H7   C17  O15  105.71  3.000
 CWG  H6   C17  O15  111.73  3.000
 CWG  H5   C17  O15  111.80  3.000
 CWG  H8   C10  C5   120.28  3.000
 CWG  H8   C10  C14  120.59  3.000
 CWG  C5   C10  C14  119.13  3.000
 CWG  H9   C5   C10  119.13  3.000
 CWG  H9   C5   C2   119.86  3.000
 CWG  C10  C5   C2   121.01  3.000
 CWG  H10  C6   C11  118.60  3.000
 CWG  H10  C6   C2   120.35  3.000
 CWG  C11  C6   C2   121.04  3.000
 CWG  C13  C7   C12  119.60  3.000
 CWG  C13  C7   C3   124.34  3.000
 CWG  C12  C7   C3   116.05  3.000
 CWG  H13  C8   H12  107.47  3.000
 CWG  H13  C8   H11  107.60  3.000
 CWG  H12  C8   H11  107.25  3.000
 CWG  H13  C8   C3   111.96  3.000
 CWG  H12  C8   C3   110.90  3.000
 CWG  H11  C8   C3   111.43  3.000
 CWG  N9   N4   C1   120.77  3.000
 CWG  N4   N9   C12  119.67  3.000
 CWG  C17  O15  C12  118.55  3.000
 CWG  H4   C13  H3   107.85  3.000
 CWG  H4   C13  H2   107.62  3.000
 CWG  H3   C13  H2   107.03  3.000
 CWG  H4   C13  C7   112.16  3.000
 CWG  H3   C13  C7   111.05  3.000
 CWG  H2   C13  C7   110.91  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
 CWG  CONST_01  C11  C6   C2   C1   180.00   0.0  0
 CWG  CONST_02  C10  C5   C2   C1   180.00   0.0  0
 CWG  CONST_03  C12  N9   N4   C1     0.00   0.0  0
 CWG  CONST_04  C12  C7   C3   C1     0.00   0.0  0
 CWG  CONST_05  C14  C11  C6   C2     0.00   0.0  0
 CWG  CONST_06  C14  C10  C5   C2     0.00   0.0  0
 CWG  CONST_07  N9   N4   C1   C2   180.00   0.0  0
 CWG  CONST_08  C7   C3   C1   C2   180.00   0.0  0
 CWG  CONST_11  N9   N4   C1   C3     0.00   0.0  0
 CWG  CONST_12  N9   C12  C7   C3     0.00   0.0  0
 CWG  CONST_13  C5   C10  C14  C11    0.00   0.0  0
 CWG  CONST_14  C5   C2   C6   C11    0.00   0.0  0
 CWG  CONST_15  C6   C11  C14  C10    0.00   0.0  0
 CWG  CONST_16  C6   C2   C5   C10    0.00   0.0  0
 CWG  CONST_19  N4   C1   C3   C7     0.00   0.0  0
 CWG  CONST_20  N4   N9   C12  C7     0.00   0.0  0
 CWG  CONST_21  C13  C7   C3   C1   180.00   0.0  0
 CWG  CONST_22  C8   C3   C1   C2     0.00   0.0  0
 CWG  CONST_23  O15  C12  C7   C3   180.00   0.0  0
 CWG  CONST_24  C8   C3   C7   C12  180.00   0.0  0
 CWG  CONST_25  N9   C12  C7   C13  180.00   0.0  0
 CWG  CONST_26  CL1  C14  C10  C5   180.00   0.0  0
 CWG  CONST_27  CL1  C14  C11  C6   180.00   0.0  0
 CWG  CONST_28  N4   C1   C3   C8   180.00   0.0  0
 CWG  CONST_29  O15  C12  N9   N4   180.00   0.0  0
 CWG  CONST_30  H10  C6   C2   C1     0.00   0.0  0
 CWG  CONST_31  H9   C5   C2   C1     0.00   0.0  0
 CWG  CONST_32  H1   C11  C6   C2   180.00   0.0  0
 CWG  CONST_33  H8   C10  C5   C2   180.00   0.0  0
 CWG  Var_01    N9   C12  O15  C17    0.08  30.0  1
 CWG  Var_02    H11  C8   C3   C1   101.62  30.0  2
 CWG  Var_03    H2   C13  C7   C3   132.03  30.0  2
 CWG  Var_04    H5   C17  O15  C12  -60.17  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
 CWG  plan-1  C1   0.020
 CWG  plan-1  C2   0.020
 CWG  plan-1  C11  0.020
 CWG  plan-1  C14  0.020
 CWG  plan-1  C10  0.020
 CWG  plan-1  C5   0.020
 CWG  plan-1  C6   0.020
 CWG  plan-1  CL1  0.020
 CWG  plan-1  H1   0.020
 CWG  plan-1  H8   0.020
 CWG  plan-1  H9   0.020
 CWG  plan-1  H10  0.020
 CWG  plan-2  C1   0.020
 CWG  plan-2  C2   0.020
 CWG  plan-2  C3   0.020
 CWG  plan-2  C12  0.020
 CWG  plan-2  C7   0.020
 CWG  plan-2  C8   0.020
 CWG  plan-2  N4   0.020
 CWG  plan-2  N9   0.020
 CWG  plan-2  O15  0.020
 CWG  plan-2  C13  0.020

