# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:55:32 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: 6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NN(Cc2onc(C)c2)C(=O)C=C1
#
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
 UWS  UWS  6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one  ligand  26  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UWS
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
 UWS  N1   N  N     0  -0.225  -20.8511  16.1488  29.0094
 UWS  C4   C  CH2   0  -0.415  -19.4918  14.2608  28.7861
 UWS  C5   C  CR6   0   0.222  -21.9506  16.7608  29.2978
 UWS  C6   C  CH3   0  -0.725  -22.0083  18.2410  29.1134
 UWS  C7   C  CR16  0  -0.228  -23.0875  16.0419  29.7853
 UWS  C8   C  CR16  0  -0.333  -23.0105  14.7066  29.9327
 UWS  N    N  NR6   0  -0.354  -20.7767  14.8262  29.1695
 UWS  O    O  O     0  -0.495  -21.6514  12.7849  29.6703
 UWS  C1   C  CR5   0   0.261  -18.9804  14.0311  25.1698
 UWS  C2   C  CR15  0  -0.508  -18.5503  14.6156  26.3923
 UWS  C3   C  CR5   0   0.463  -19.3832  14.0849  27.3133
 UWS  C9   C  CR6   0   0.556  -21.7955  13.9985  29.5937
 UWS  N2   N  N     0  -0.178  -19.9870  13.2307  25.3726
 UWS  O1   O  O     0  -0.339  -20.2418  13.2572  26.7134
 UWS  H1   H  HCH2  0   0.306  -19.3520  13.3120  29.3012
 UWS  H2   H  HCH2  0   0.308  -18.7093  14.9393  29.1180
 UWS  H3   H  HCH3  0   0.259  -21.0546  18.6299  28.7645
 UWS  H4   H  HCH3  0   0.258  -22.7783  18.5080  28.3881
 UWS  H5   H  HCH3  0   0.258  -22.2646  18.7366  30.0509
 UWS  H6   H  HCR6  0   0.287  -23.9939  16.5799  30.0314
 UWS  H7   H  HCR6  0   0.293  -23.8451  14.1223  30.2958
 UWS  H8   H  HCH3  0   0.258  -18.9378  13.6350  23.0710
 UWS  H9   H  HCH3  0   0.261  -18.5288  15.2959  23.5184
 UWS  H10  H  HCH3  0   0.260  -17.3640  14.0084  23.7837
 UWS  H11  H  HCR5  0   0.283  -17.7496  15.3191  26.5464
 UWS  C    C  CH3   0  -0.733  -18.4262  14.2500  23.8084

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
 UWS  C   C1   single    1.486  0.020  1.486
 UWS  C1  N2   aromatic  1.302  0.020  1.302
 UWS  C1  C2   aromatic  1.422  0.020  1.422
 UWS  N2  O1   aromatic  1.365  0.020  1.365
 UWS  C2  C3   aromatic  1.350  0.020  1.350
 UWS  O1  C3   aromatic  1.335  0.020  1.335
 UWS  C3  C4   single    1.487  0.020  1.487
 UWS  C4  N    single    1.455  0.020  1.455
 UWS  N1  N    single    1.334  0.020  1.334
 UWS  N1  C5   double    1.291  0.020  1.291
 UWS  N   C9   single    1.379  0.020  1.379
 UWS  O   C9   double    1.225  0.020  1.225
 UWS  C6  C5   single    1.493  0.020  1.493
 UWS  C9  C8   single    1.447  0.020  1.447
 UWS  C5  C7   single    1.431  0.020  1.431
 UWS  C8  C7   double    1.346  0.020  1.346
 UWS  C4  H1   single    0.970  0.020  1.090
 UWS  C4  H2   single    0.970  0.020  1.090
 UWS  C6  H3   single    0.970  0.020  1.090
 UWS  C6  H4   single    0.970  0.020  1.090
 UWS  C6  H5   single    0.970  0.020  1.090
 UWS  C7  H6   single    0.930  0.020  1.080
 UWS  C8  H7   single    0.930  0.020  1.080
 UWS  C   H8   single    0.970  0.020  1.090
 UWS  C   H9   single    0.970  0.020  1.090
 UWS  C   H10  single    0.970  0.020  1.090
 UWS  C2  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
 UWS  N    N1  C5  119.38  3.000
 UWS  H2   C4  H1  107.88  3.000
 UWS  H2   C4  C3  108.87  3.000
 UWS  H1   C4  C3  110.86  3.000
 UWS  H2   C4  N   108.21  3.000
 UWS  H1   C4  N   109.11  3.000
 UWS  C3   C4  N   111.80  3.000
 UWS  C7   C5  C6  120.64  3.000
 UWS  C7   C5  N1  120.98  3.000
 UWS  C6   C5  N1  118.38  3.000
 UWS  H5   C6  H4  107.12  3.000
 UWS  H5   C6  H3  108.62  3.000
 UWS  H4   C6  H3  108.55  3.000
 UWS  H5   C6  C5  110.69  3.000
 UWS  H4   C6  C5  110.61  3.000
 UWS  H3   C6  C5  111.12  3.000
 UWS  H6   C7  C8  121.08  3.000
 UWS  H6   C7  C5  119.55  3.000
 UWS  C8   C7  C5  119.37  3.000
 UWS  H7   C8  C9  117.54  3.000
 UWS  H7   C8  C7  121.92  3.000
 UWS  C9   C8  C7  120.54  3.000
 UWS  C9   N   C4  120.00  3.000
 UWS  C9   N   N1  126.19  3.000
 UWS  C4   N   N1  113.75  3.000
 UWS  N2   C1  C2  110.65  3.000
 UWS  C2   C1  C   127.91  3.000
 UWS  N2   C1  C   121.44  3.000
 UWS  H11  C2  C3  128.15  3.000
 UWS  H11  C2  C1  128.06  3.000
 UWS  C3   C2  C1  103.79  3.000
 UWS  O1   C3  C2  109.51  3.000
 UWS  O1   C3  C4  118.13  3.000
 UWS  C2   C3  C4  132.37  3.000
 UWS  O    C9  N   121.80  3.000
 UWS  O    C9  C8  124.70  3.000
 UWS  N    C9  C8  113.50  3.000
 UWS  O1   N2  C1  106.58  3.000
 UWS  N2   O1  C3  109.48  3.000
 UWS  H10  C   H9  107.36  3.000
 UWS  H10  C   H8  108.52  3.000
 UWS  H9   C   H8  108.53  3.000
 UWS  H10  C   C1  110.59  3.000
 UWS  H9   C   C1  110.49  3.000
 UWS  H8   C   C1  111.24  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
 UWS  CONST_01  C3   O1  N2  C1    0.00   0.0  0
 UWS  CONST_02  O1   C3  C2  C1    0.00   0.0  0
 UWS  CONST_03  O1   N2  C1  C2    0.00   0.0  0
 UWS  CONST_04  N2   O1  C3  C2    0.00   0.0  0
 UWS  CONST_05  N2   C1  C2  C3    0.00   0.0  0
 UWS  CONST_06  C8   C9  N   N1    0.00   0.0  0
 UWS  CONST_07  C1   C2  C3  C4  180.00   0.0  0
 UWS  CONST_08  N2   O1  C3  C4  180.00   0.0  0
 UWS  CONST_09  O1   N2  C1  C   180.00   0.0  0
 UWS  CONST_10  C3   C2  C1  C   180.00   0.0  0
 UWS  CONST_11  O    C9  N   N1  180.00   0.0  0
 UWS  CONST_12  C8   C9  N   C4  180.00   0.0  0
 UWS  CONST_13  H11  C2  C1  N2  180.00   0.0  0
 UWS  CONST_14  O    C9  N   C4    0.00   0.0  0
 UWS  Var_01    C3   C4  N   N1  -80.04  30.0  2
 UWS  Var_02    C2   C3  C4  N   117.93  30.0  1
 UWS  Var_03    H3   C6  C5  N1   -1.49  30.0  3
 UWS  Var_04    H8   C   C1  C2  177.86  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
 UWS  plan-1  C4   0.020
 UWS  plan-1  C1   0.020
 UWS  plan-1  C2   0.020
 UWS  plan-1  C3   0.020
 UWS  plan-1  N2   0.020
 UWS  plan-1  O1   0.020
 UWS  plan-1  H11  0.020
 UWS  plan-1  C    0.020
 UWS  plan-2  N1   0.020
 UWS  plan-2  C4   0.020
 UWS  plan-2  C5   0.020
 UWS  plan-2  C6   0.020
 UWS  plan-2  C7   0.020
 UWS  plan-2  C8   0.020
 UWS  plan-2  N    0.020
 UWS  plan-2  O    0.020
 UWS  plan-2  C9   0.020
 UWS  plan-2  H6   0.020
 UWS  plan-2  H7   0.020

