# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:46:01 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
#
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
 6PT  6PT  '4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid'  ligand  46  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PT
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
 6PT  C18  C  CR16   0  -0.294   3.9454  -0.0081   1.0577
 6PT  C9   C  C1     0  -0.258  -6.3225  -1.3871   0.8901
 6PT  C10  C  C1     0  -0.241  -6.1911  -0.1775   0.2189
 6PT  C11  C  C1     0  -0.275  -4.9333   0.3569  -0.0147
 6PT  C16  C  CR16   0  -0.285   4.6058  -0.6133  -1.1541
 6PT  C12  C  C      0   0.293  -1.6100  -1.9299  -0.8029
 6PT  C6   C  C      0   0.016  -3.7917  -0.3159   0.4176
 6PT  C5   C  CH3    0  -0.665  -1.4651   4.3548  -0.5753
 6PT  C20  C  C      0   0.393   6.4281  -0.1872   0.5575
 6PT  C3   C  CR6    0   0.270  -0.1454   0.0649  -0.4746
 6PT  O2   O  O      0  -0.596   6.6603   0.1386   1.7383
 6PT  C13  C  CH3    0  -0.765  -2.6087  -2.1626  -1.8984
 6PT  N2   N  NH1    0  -0.759   0.9337  -0.5537  -1.0282
 6PT  C14  C  CR6    0   0.330   2.2675  -0.4136  -0.6158
 6PT  C15  C  CR16   0  -0.319   3.2765  -0.6814  -1.5372
 6PT  O3   O  OC    -1  -0.596   7.2717  -0.4565  -0.3200
 6PT  C17  C  CR6    0  -0.112   4.9666  -0.2663   0.1454
 6PT  C19  C  CR16   0  -0.265   2.6116  -0.0916   0.6947
 6PT  C21  C  CR6    0   0.543  -0.0079   1.4989  -0.1762
 6PT  O4   O  O      0  -0.471   1.0104   2.1375  -0.3999
 6PT  C2   C  CR6    0  -0.155  -1.3848  -0.5126  -0.3640
 6PT  O1   O  O      0  -0.369  -0.9361  -2.8255  -0.3447
 6PT  C1   C  CR6    0   0.218  -2.4540   0.2655   0.1711
 6PT  N1   N  N      0  -0.250  -2.3121   1.5048   0.5156
 6PT  N3   N  NR6    0  -0.346  -1.1273   2.0852   0.3439
 6PT  C4   C  CH2    0  -0.302  -1.1110   3.5164   0.6402
 6PT  C8   C  C1     0  -0.236  -5.1904  -2.0547   1.3354
 6PT  C7   C  C1     0  -0.293  -3.9302  -1.5214   1.1031
 6PT  H1   H  HCR6   0   0.244   4.1988   0.2461   2.0785
 6PT  H4   H  H      0   0.258  -4.8331   1.2934  -0.5484
 6PT  H5   H  HCR6   0   0.243   5.3780  -0.8244  -1.8820
 6PT  H6   H  HCH3   0   0.234  -2.4475   4.0861  -0.9643
 6PT  H7   H  HCH3   0   0.243  -1.4895   5.4083  -0.2977
 6PT  H8   H  HCH3   0   0.238  -0.7311   4.2335  -1.3708
 6PT  H9   H  HCH3   0   0.285  -2.0562  -2.1596  -2.8429
 6PT  H10  H  HCH3   0   0.274  -3.0845  -3.1366  -1.7963
 6PT  H11  H  HCH3   0   0.263  -3.3679  -1.3882  -1.9687
 6PT  H12  H  HNH1   0   0.406   0.7539  -1.3968  -1.5509
 6PT  H13  H  HCR6   0   0.259   3.0148  -0.9383  -2.5568
 6PT  H15  H  HCR6   0   0.260   1.8424   0.0676   1.4406
 6PT  H16  H  HCH2   0   0.262  -0.1277   3.7798   1.0228
 6PT  H17  H  HCH2   0   0.264  -1.8320   3.6702   1.4401
 6PT  H18  H  H      0   0.262  -5.2857  -2.9878   1.8749
 6PT  H19  H  H      0   0.269  -3.0592  -2.0370   1.4881
 6PT  H2   H  H      0   0.262  -7.3046  -1.8047   1.0688
 6PT  H3   H  H      0   0.262  -7.0711   0.3496  -0.1258

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
 6PT  O2   C20  deloc     1.247  0.020  1.247
 6PT  O3   C20  deloc     1.247  0.020  1.247
 6PT  C20  C17  single    1.521  0.020  1.521
 6PT  C17  C18  aromatic  1.393  0.020  1.393
 6PT  C17  C16  aromatic  1.393  0.020  1.393
 6PT  C18  C19  aromatic  1.385  0.020  1.385
 6PT  C16  C15  aromatic  1.385  0.020  1.385
 6PT  C19  C14  aromatic  1.393  0.020  1.393
 6PT  C15  C14  aromatic  1.392  0.020  1.392
 6PT  O1   C12  double    1.211  0.020  1.211
 6PT  C14  N2   single    1.403  0.020  1.403
 6PT  C13  C12  single    1.501  0.020  1.501
 6PT  C12  C2   single    1.501  0.020  1.501
 6PT  N2   C3   single    1.361  0.020  1.361
 6PT  C2   C3   double    1.372  0.020  1.372
 6PT  C2   C1   single    1.427  0.020  1.427
 6PT  C3   C21  single    1.471  0.020  1.471
 6PT  C10  C11  aromatic  1.386  0.020  1.386
 6PT  C10  C9   aromatic  1.390  0.020  1.390
 6PT  C11  C6   aromatic  1.394  0.020  1.394
 6PT  C9   C8   aromatic  1.388  0.020  1.388
 6PT  C6   C1   single    1.479  0.020  1.479
 6PT  C6   C7   aromatic  1.394  0.020  1.394
 6PT  C1   N1   double    1.294  0.020  1.294
 6PT  C8   C7   aromatic  1.388  0.020  1.388
 6PT  C21  O4   double    1.223  0.020  1.223
 6PT  C21  N3   single    1.366  0.020  1.366
 6PT  N1   N3   single    1.331  0.020  1.331
 6PT  N3   C4   single    1.462  0.020  1.462
 6PT  C4   C5   single    1.519  0.020  1.519
 6PT  C18  H1   single    0.930  0.020  1.080
 6PT  C9   H2   single    0.930  0.020  1.080
 6PT  C10  H3   single    0.930  0.020  1.080
 6PT  C11  H4   single    0.930  0.020  1.080
 6PT  C16  H5   single    0.930  0.020  1.080
 6PT  C5   H6   single    0.970  0.020  1.090
 6PT  C5   H7   single    0.970  0.020  1.090
 6PT  C5   H8   single    0.970  0.020  1.090
 6PT  C13  H9   single    0.970  0.020  1.090
 6PT  C13  H10  single    0.970  0.020  1.090
 6PT  C13  H11  single    0.970  0.020  1.090
 6PT  N2   H12  single    0.890  0.020  1.040
 6PT  C15  H13  single    0.930  0.020  1.080
 6PT  C19  H15  single    0.930  0.020  1.080
 6PT  C4   H16  single    0.970  0.020  1.090
 6PT  C4   H17  single    0.970  0.020  1.090
 6PT  C8   H18  single    0.930  0.020  1.080
 6PT  C7   H19  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
 6PT  H1   C18  C19  119.14  3.000
 6PT  H1   C18  C17  119.31  3.000
 6PT  C19  C18  C17  121.54  3.000
 6PT  H2   C9   C8   120.12  3.000
 6PT  H2   C9   C10  120.11  3.000
 6PT  C8   C9   C10  119.78  3.000
 6PT  H3   C10  C11  119.76  3.000
 6PT  H3   C10  C9   120.06  3.000
 6PT  C11  C10  C9   120.18  3.000
 6PT  H4   C11  C6   119.65  3.000
 6PT  H4   C11  C10  120.03  3.000
 6PT  C6   C11  C10  120.31  3.000
 6PT  H5   C16  C17  119.44  3.000
 6PT  H5   C16  C15  119.29  3.000
 6PT  C17  C16  C15  121.26  3.000
 6PT  O1   C12  C2   120.29  3.000
 6PT  C2   C12  C13  117.37  3.000
 6PT  O1   C12  C13  122.14  3.000
 6PT  C7   C6   C1   120.78  3.000
 6PT  C7   C6   C11  119.25  3.000
 6PT  C1   C6   C11  119.95  3.000
 6PT  H8   C5   H7   107.99  3.000
 6PT  H8   C5   H6   108.62  3.000
 6PT  H7   C5   H6   108.00  3.000
 6PT  H8   C5   C4   111.47  3.000
 6PT  H7   C5   C4   109.58  3.000
 6PT  H6   C5   C4   111.08  3.000
 6PT  C17  C20  O3   116.65  3.000
 6PT  C17  C20  O2   116.70  3.000
 6PT  O3   C20  O2   126.66  3.000
 6PT  C2   C3   C21  118.58  3.000
 6PT  C21  C3   N2   116.83  3.000
 6PT  C2   C3   N2   123.89  3.000
 6PT  H11  C13  H10  109.77  3.000
 6PT  H11  C13  H9   107.15  3.000
 6PT  H10  C13  H9   107.70  3.000
 6PT  H11  C13  C12  113.69  3.000
 6PT  H10  C13  C12  111.17  3.000
 6PT  H9   C13  C12  107.08  3.000
 6PT  H12  N2   C14  113.92  3.000
 6PT  H12  N2   C3   116.71  3.000
 6PT  C14  N2   C3   126.05  3.000
 6PT  C19  C14  C15  119.22  3.000
 6PT  C15  C14  N2   118.37  3.000
 6PT  C19  C14  N2   122.32  3.000
 6PT  H13  C15  C14  119.56  3.000
 6PT  H13  C15  C16  120.24  3.000
 6PT  C14  C15  C16  120.20  3.000
 6PT  C20  C17  C16  120.99  3.000
 6PT  C16  C17  C18  117.86  3.000
 6PT  C20  C17  C18  121.16  3.000
 6PT  H15  C19  C14  120.43  3.000
 6PT  H15  C19  C18  119.64  3.000
 6PT  C14  C19  C18  119.91  3.000
 6PT  N3   C21  O4   121.85  3.000
 6PT  N3   C21  C3   114.77  3.000
 6PT  O4   C21  C3   123.36  3.000
 6PT  C1   C2   C3   118.54  3.000
 6PT  C1   C2   C12  120.82  3.000
 6PT  C3   C2   C12  120.64  3.000
 6PT  N1   C1   C2   122.69  3.000
 6PT  N1   C1   C6   115.54  3.000
 6PT  C2   C1   C6   121.73  3.000
 6PT  N3   N1   C1   118.75  3.000
 6PT  C4   N3   N1   114.26  3.000
 6PT  C4   N3   C21  119.22  3.000
 6PT  N1   N3   C21  126.25  3.000
 6PT  H17  C4   H16  107.84  3.000
 6PT  H17  C4   N3   106.27  3.000
 6PT  H16  C4   N3   108.57  3.000
 6PT  H17  C4   C5   110.85  3.000
 6PT  H16  C4   C5   111.03  3.000
 6PT  N3   C4   C5   112.07  3.000
 6PT  H18  C8   C7   119.66  3.000
 6PT  H18  C8   C9   120.20  3.000
 6PT  C7   C8   C9   120.14  3.000
 6PT  H19  C7   C8   119.19  3.000
 6PT  H19  C7   C6   120.45  3.000
 6PT  C8   C7   C6   120.33  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
 6PT  CONST_01  C15  C16  C17  C18     0.00   0.0  0
 6PT  CONST_02  C15  C14  C19  C18     0.00   0.0  0
 6PT  CONST_03  C6   C11  C10  C9      0.00   0.0  0
 6PT  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 6PT  CONST_05  C7   C6   C11  C10     0.00   0.0  0
 6PT  CONST_06  C7   C8   C9   C10     0.00   0.0  0
 6PT  CONST_07  C8   C9   C10  C11     0.00   0.0  0
 6PT  CONST_08  C8   C7   C6   C11     0.00   0.0  0
 6PT  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 6PT  CONST_10  C19  C14  C15  C16     0.00   0.0  0
 6PT  CONST_11  C17  C18  C19  C14     0.00   0.0  0
 6PT  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 6PT  CONST_13  C1   C6   C11  C10   180.00   0.0  0
 6PT  CONST_14  C8   C7   C6   C1    180.00   0.0  0
 6PT  CONST_15  N1   N3   C21  C3      0.00   0.0  0
 6PT  CONST_16  N2   C14  C19  C18   180.00   0.0  0
 6PT  CONST_17  N2   C14  C15  C16   180.00   0.0  0
 6PT  CONST_18  C19  C18  C17  C20   180.00   0.0  0
 6PT  CONST_19  C15  C16  C17  C20   180.00   0.0  0
 6PT  CONST_24  C4   N3   C21  C3    180.00   0.0  0
 6PT  CONST_25  N1   N3   C21  O4    180.00   0.0  0
 6PT  CONST_26  H5   C16  C17  C18   180.00   0.0  0
 6PT  CONST_27  H4   C11  C10  C9    180.00   0.0  0
 6PT  CONST_28  H19  C7   C8   C9    180.00   0.0  0
 6PT  CONST_29  H18  C8   C9   C10   180.00   0.0  0
 6PT  CONST_30  H2   C9   C10  C11   180.00   0.0  0
 6PT  CONST_31  H1   C18  C17  C16   180.00   0.0  0
 6PT  CONST_32  H3   C10  C11  C6    180.00   0.0  0
 6PT  CONST_33  H15  C19  C14  C15   180.00   0.0  0
 6PT  CONST_34  H13  C15  C16  C17   180.00   0.0  0
 6PT  CONST_35  C4   N3   C21  O4      0.00   0.0  0
 6PT  Var_01    C2   C1   C6   C11  -132.54  30.0  2
 6PT  Var_02    O2   C20  C17  C18    -1.09  30.0  3
 6PT  Var_03    C21  N3   C4   C5     85.73  30.0  1
 6PT  Var_04    O1   C12  C2   C3     55.76  30.0  2
 6PT  Var_05    H9   C13  C12  C2     92.64  30.0  3
 6PT  Var_06    H6   C5   C4   N3     57.95  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
 6PT  plan-1  C9   0.020
 6PT  plan-1  C10  0.020
 6PT  plan-1  C11  0.020
 6PT  plan-1  C6   0.020
 6PT  plan-1  C1   0.020
 6PT  plan-1  C8   0.020
 6PT  plan-1  C7   0.020
 6PT  plan-1  H4   0.020
 6PT  plan-1  H18  0.020
 6PT  plan-1  H19  0.020
 6PT  plan-1  H2   0.020
 6PT  plan-1  H3   0.020
 6PT  plan-2  C18  0.020
 6PT  plan-2  C16  0.020
 6PT  plan-2  C20  0.020
 6PT  plan-2  N2   0.020
 6PT  plan-2  C14  0.020
 6PT  plan-2  C15  0.020
 6PT  plan-2  C17  0.020
 6PT  plan-2  C19  0.020
 6PT  plan-2  H1   0.020
 6PT  plan-2  H5   0.020
 6PT  plan-2  H13  0.020
 6PT  plan-2  H15  0.020
 6PT  plan-3  C12  0.020
 6PT  plan-3  C6   0.020
 6PT  plan-3  C3   0.020
 6PT  plan-3  N2   0.020
 6PT  plan-3  C21  0.020
 6PT  plan-3  O4   0.020
 6PT  plan-3  C2   0.020
 6PT  plan-3  C1   0.020
 6PT  plan-3  N1   0.020
 6PT  plan-3  N3   0.020
 6PT  plan-3  C4   0.020
 6PT  plan-4  C3   0.020
 6PT  plan-4  N2   0.020
 6PT  plan-4  C14  0.020
 6PT  plan-4  H12  0.020
 6PT  plan-5  C12  0.020
 6PT  plan-5  C13  0.020
 6PT  plan-5  C2   0.020
 6PT  plan-5  O1   0.020
 6PT  plan-6  C20  0.020
 6PT  plan-6  O2   0.020
 6PT  plan-6  O3   0.020
 6PT  plan-6  C17  0.020

