# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 19:08:36 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCC(=NN1)c2sccc2
#
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
 A5E  A5E  3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one  ligand  20  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A5E
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
 A5E  C7  C  CR15  0  -0.464   3.6154   0.0993  -0.0308
 A5E  C4  C  CR5   0  -0.227   1.1701  -0.2865   0.0204
 A5E  C5  C  CR15  0  -0.210   1.8930  -1.4413  -0.1326
 A5E  C6  C  CR15  0  -0.172   3.2897  -1.2186  -0.1626
 A5E  C3  C  C     0   0.234  -0.2758  -0.1314   0.1162
 A5E  C2  C  CH2   0  -0.552  -0.9046   1.2226   0.2592
 A5E  C1  C  CH2   0  -0.574  -2.2648   1.2293  -0.4209
 A5E  C   C  C     0   0.523  -3.0811   0.0270  -0.0301
 A5E  N1  N  NH1   0  -0.510  -2.3242  -1.0833   0.2356
 A5E  N   N  N     0  -0.244  -0.9775  -1.1995   0.1171
 A5E  S   S  S2    0   0.222   2.2238   1.0772   0.1269
 A5E  H1  H  HCR5  0   0.301   4.5975   0.5462  -0.0190
 A5E  H2  H  HCR5  0   0.265   1.4331  -2.4148  -0.2243
 A5E  H3  H  HCR5  0   0.271   4.0233  -2.0028  -0.2796
 A5E  H4  H  HCH2  0   0.288  -1.0141   1.4404   1.3273
 A5E  H5  H  HCH2  0   0.288  -2.8207   2.1362  -0.1910
 A5E  H6  H  HNH1  0   0.409  -2.8010  -1.9662   0.3433
 A5E  H7  H  HCH2  0   0.280  -0.2794   2.0120  -0.1578
 A5E  H8  H  HCH2  0   0.277  -2.1430   1.1889  -1.5068
 A5E  O   O  O     0  -0.404  -4.2895  -0.0051   0.0134

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
 A5E  O   C   double    1.210  0.020  1.210
 A5E  C1  C   single    1.505  0.020  1.505
 A5E  C1  C2  single    1.521  0.020  1.521
 A5E  C   N1  single    1.370  0.020  1.370
 A5E  C2  C3  single    1.500  0.020  1.500
 A5E  N1  N   single    1.357  0.020  1.357
 A5E  C3  N   double    1.278  0.020  1.278
 A5E  C3  C4  single    1.457  0.020  1.457
 A5E  S   C4  aromatic  1.727  0.020  1.727
 A5E  S   C7  aromatic  1.708  0.020  1.708
 A5E  C4  C5  aromatic  1.371  0.020  1.371
 A5E  C7  C6  aromatic  1.364  0.020  1.364
 A5E  C5  C6  aromatic  1.415  0.020  1.415
 A5E  C7  H1  single    0.930  0.020  1.080
 A5E  C5  H2  single    0.930  0.020  1.080
 A5E  C6  H3  single    0.930  0.020  1.080
 A5E  C2  H4  single    0.970  0.020  1.090
 A5E  C1  H5  single    0.970  0.020  1.090
 A5E  N1  H6  single    0.860  0.020  1.020
 A5E  C2  H7  single    0.970  0.020  1.090
 A5E  C1  H8  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
 A5E  H1  C7  S   120.23  3.000
 A5E  H1  C7  C6  128.21  3.000
 A5E  S   C7  C6  111.56  3.000
 A5E  S   C4  C3  121.16  3.000
 A5E  S   C4  C5  110.51  3.000
 A5E  C3  C4  C5  128.32  3.000
 A5E  H2  C5  C6  124.07  3.000
 A5E  H2  C5  C4  122.96  3.000
 A5E  C6  C5  C4  112.97  3.000
 A5E  H3  C6  C5  123.95  3.000
 A5E  H3  C6  C7  123.35  3.000
 A5E  C5  C6  C7  112.70  3.000
 A5E  N   C3  C2  121.62  3.000
 A5E  N   C3  C4  117.12  3.000
 A5E  C2  C3  C4  121.22  3.000
 A5E  H7  C2  H4  106.65  3.000
 A5E  H7  C2  C1  109.80  3.000
 A5E  H4  C2  C1  110.23  3.000
 A5E  H7  C2  C3  112.14  3.000
 A5E  H4  C2  C3  108.32  3.000
 A5E  C1  C2  C3  109.65  3.000
 A5E  H8  C1  H5  107.30  3.000
 A5E  H8  C1  C   106.79  3.000
 A5E  H5  C1  C   109.50  3.000
 A5E  H8  C1  C2  110.14  3.000
 A5E  H5  C1  C2  111.47  3.000
 A5E  C   C1  C2  111.44  3.000
 A5E  N1  C   O   121.57  3.000
 A5E  N1  C   C1  113.47  3.000
 A5E  O   C   C1  124.92  3.000
 A5E  H6  N1  N   113.79  3.000
 A5E  H6  N1  C   117.95  3.000
 A5E  N   N1  C   126.93  3.000
 A5E  N1  N   C3  118.26  3.000
 A5E  C4  S   C7   92.25  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
 A5E  CONST_01  C5  C4  S   C7     0.00   0.0  0
 A5E  CONST_02  C4  C5  C6  C7     0.00   0.0  0
 A5E  CONST_03  C6  C7  S   C4     0.00   0.0  0
 A5E  CONST_04  S   C7  C6  C5     0.00   0.0  0
 A5E  CONST_05  S   C4  C5  C6     0.00   0.0  0
 A5E  CONST_06  C3  C4  S   C7   180.00   0.0  0
 A5E  CONST_07  C3  C4  C5  C6   180.00   0.0  0
 A5E  CONST_08  N   N1  C   C1     0.00   0.0  0
 A5E  CONST_09  N   N1  C   O    180.00   0.0  0
 A5E  CONST_10  H2  C5  C6  C7   180.00   0.0  0
 A5E  CONST_11  H1  C7  S   C4   180.00   0.0  0
 A5E  CONST_12  H3  C6  C5  C4   180.00   0.0  0
 A5E  CONST_13  H6  N1  C   C1   180.00   0.0  0
 A5E  Var_01    C1  C2  C3  C4   148.16  30.0  1
 A5E  Var_02    C2  C3  C4  C5  -178.93  30.0  2
 A5E  Var_03    C   C1  C2  C3    47.52  30.0  1
 A5E  Var_04    C   N1  N   C3    20.69  30.0  1
 A5E  Var_05    N1  C   C1  C2   -31.23  30.0  1

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
 A5E  plan-1  C7  0.020
 A5E  plan-1  C4  0.020
 A5E  plan-1  C5  0.020
 A5E  plan-1  C6  0.020
 A5E  plan-1  C3  0.020
 A5E  plan-1  S   0.020
 A5E  plan-1  H1  0.020
 A5E  plan-1  H2  0.020
 A5E  plan-1  H3  0.020
 A5E  plan-2  C1  0.020
 A5E  plan-2  C   0.020
 A5E  plan-2  N1  0.020
 A5E  plan-2  N   0.020
 A5E  plan-2  H6  0.020
 A5E  plan-2  O   0.020

