# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:50:15 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-(4-fluorophenyl)-3-oxo-6-(pyridin-4-yl)-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)N2N=C(C=C(C(=O)NCc3ccccc3C(F)(F)F)C2=O)c4ccncc4
#
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
 F4C  F4C  2-(4-fluorophenyl)-3-oxo-6-(pyridin-4-yl)-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide  ligand  50  34  .  2022-07-25  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_F4C
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
 F4C  N1    N  NR6   0  -0.458  -1.8568  -0.8244   0.0573
 F4C  N3    N  NH1   0  -0.667   1.8235   1.1908   0.8302
 F4C  C4    C  CR6   0   0.255  -2.9444   1.1536   0.1113
 F4C  C6    C  C     0   0.594   0.7054   1.9042   0.6983
 F4C  C7    C  CR6   0  -0.241   4.8694   0.4081  -0.1678
 F4C  C8    C  CR6   0   0.319  -2.0144  -2.2392  -0.0834
 F4C  C10   C  CR6   0   0.162  -4.2354   1.8620   0.0172
 F4C  C13   C  CR16  0  -0.237  -2.7437  -2.9312   0.8699
 F4C  C15   C  CR16  0  -0.416  -2.9310  -4.2982   0.7343
 F4C  C17   C  CR16  0  -0.279   5.8486  -0.5781  -0.1263
 F4C  C20   C  CR16  0  -0.341  -5.4405   1.1621   0.0515
 F4C  C21   C  CR16  0  -0.400  -4.3045   3.2454  -0.1130
 F4C  C22   C  CR16  0  -0.277   4.5327   0.1401   2.1900
 F4C  C24   C  CR16  0  -0.230   5.5035  -0.8496   2.2307
 F4C  C14   C  CR6   0   0.543  -2.3722  -4.9362  -0.3564
 F4C  C16   C  CR16  0  -0.418  -1.6406  -4.2594  -1.3148
 F4C  C12   C  CR16  0  -0.239  -1.4627  -2.8928  -1.1741
 F4C  C2    C  CR6   0   0.597  -0.5931  -0.3116   0.3116
 F4C  O1    O  O     0  -0.472   0.3635  -1.0687   0.4098
 F4C  N2    N  N     0  -0.226  -2.9757  -0.1355  -0.0264
 F4C  C18   C  CR16  0  -0.056  -6.6282   1.8657  -0.0404
 F4C  C19   C  CR16  0  -0.056  -5.5492   3.8519  -0.1976
 F4C  N4    N  N     0  -0.401  -6.6960   3.1879  -0.1622
 F4C  C3    C  CR16  0  -0.267  -1.7155   1.8285   0.3451
 F4C  C1    C  CR6   0  -0.190  -0.5595   1.1322   0.4439
 F4C  O2    O  O     0  -0.488   0.6727   3.1251   0.7735
 F4C  C11   C  CH2   0  -0.348   3.1069   1.8232   1.0611
 F4C  C9    C  CR6   0   0.069   4.2002   0.7852   1.0041
 F4C  C23   C  CR16  0  -0.247   6.1643  -1.2081   1.0681
 F4C  F1    F  F     0  -0.299   5.1975   0.4971  -2.5036
 F4C  F2    F  F     0  -0.312   3.2665   1.0729  -1.7715
 F4C  F3    F  F     0  -0.315   4.9617   2.3662  -1.4748
 F4C  HN3   H  HNH1  0   0.421   1.7581   0.1823   0.7624
 F4C  H13   H  HCR6  0   0.286  -3.1668  -2.4100   1.7181
 F4C  H15   H  HCR6  0   0.292  -3.4989  -4.8540   1.4679
 F4C  H17   H  HCR6  0   0.275   6.3793  -0.8679  -1.0221
 F4C  H20   H  HCR6  0   0.275  -5.4615   0.0865   0.1537
 F4C  H21   H  HCR6  0   0.275  -3.4224   3.8683  -0.1599
 F4C  H22   H  HCR6  0   0.268   4.0210   0.4251   3.1010
 F4C  H24   H  HCR6  0   0.271   5.7412  -1.3340   3.1684
 F4C  H16   H  HCR6  0   0.292  -1.2207  -4.7863  -2.1608
 F4C  H12   H  HCR6  0   0.287  -0.9071  -2.3443  -1.9224
 F4C  H18   H  HCR6  0   0.270  -7.5714   1.3319  -0.0109
 F4C  H19   H  HCR6  0   0.272  -5.6125   4.9293  -0.2995
 F4C  H3    H  HCR6  0   0.297  -1.6926   2.9034   0.4565
 F4C  H11   H  HCH2  0   0.266   3.2579   2.6325   0.3478
 F4C  H11A  H  HCH2  0   0.275   3.1191   2.2881   2.0502
 F4C  H23   H  HCR6  0   0.272   6.9277  -1.9737   1.0833
 F4C  F4    F  F     0  -0.308  -2.5473  -6.2570  -0.4930
 F4C  C5    C  CT    0   1.056   4.5733   1.0806  -1.4770

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
 F4C  N1   C8    single    1.431  0.020  1.431
 F4C  N1   C2    single    1.387  0.020  1.387
 F4C  N1   N2    single    1.317  0.020  1.317
 F4C  N3   C6    single    1.333  0.020  1.333
 F4C  N3   C11   single    1.449  0.020  1.449
 F4C  C4   C10   single    1.476  0.020  1.476
 F4C  C4   N2    double    1.297  0.020  1.297
 F4C  C4   C3    single    1.421  0.020  1.421
 F4C  C5   C7    single    1.501  0.020  1.501
 F4C  C5   F1    single    1.336  0.020  1.336
 F4C  C5   F2    single    1.340  0.020  1.340
 F4C  C5   F3    single    1.343  0.020  1.343
 F4C  C6   C1    single    1.504  0.020  1.504
 F4C  C6   O2    double    1.224  0.020  1.224
 F4C  C7   C17   aromatic  1.390  0.020  1.390
 F4C  C7   C9    aromatic  1.401  0.020  1.401
 F4C  C8   C13   aromatic  1.385  0.020  1.385
 F4C  C8   C12   aromatic  1.386  0.020  1.386
 F4C  C10  C20   aromatic  1.394  0.020  1.394
 F4C  C10  C21   aromatic  1.391  0.020  1.391
 F4C  C13  C15   aromatic  1.386  0.020  1.386
 F4C  C15  C14   aromatic  1.382  0.020  1.382
 F4C  C17  C23   aromatic  1.387  0.020  1.387
 F4C  C20  C18   aromatic  1.384  0.020  1.384
 F4C  C21  C19   aromatic  1.387  0.020  1.387
 F4C  C22  C24   aromatic  1.387  0.020  1.387
 F4C  C22  C9    aromatic  1.390  0.020  1.390
 F4C  C24  C23   aromatic  1.384  0.020  1.384
 F4C  F4   C14   single    1.339  0.020  1.339
 F4C  C14  C16   aromatic  1.383  0.020  1.383
 F4C  C16  C12   aromatic  1.385  0.020  1.385
 F4C  C2   O1    double    1.224  0.020  1.224
 F4C  C2   C1    single    1.450  0.020  1.450
 F4C  C18  N4    aromatic  1.329  0.020  1.329
 F4C  C19  N4    aromatic  1.326  0.020  1.326
 F4C  C3   C1    double    1.353  0.020  1.353
 F4C  C11  C9    single    1.509  0.020  1.509
 F4C  N3   HN3   single    0.860  0.020  1.020
 F4C  C13  H13   single    0.930  0.020  1.080
 F4C  C15  H15   single    0.930  0.020  1.080
 F4C  C17  H17   single    0.930  0.020  1.080
 F4C  C20  H20   single    0.930  0.020  1.080
 F4C  C21  H21   single    0.930  0.020  1.080
 F4C  C22  H22   single    0.930  0.020  1.080
 F4C  C24  H24   single    0.930  0.020  1.080
 F4C  C16  H16   single    0.930  0.020  1.080
 F4C  C12  H12   single    0.930  0.020  1.080
 F4C  C18  H18   single    0.930  0.020  1.080
 F4C  C19  H19   single    0.930  0.020  1.080
 F4C  C3   H3    single    0.930  0.020  1.080
 F4C  C11  H11   single    0.970  0.020  1.090
 F4C  C11  H11A  single    0.970  0.020  1.090
 F4C  C23  H23   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
 F4C  N2    N1   C2   126.32  3.000
 F4C  N2    N1   C8   114.69  3.000
 F4C  C2    N1   C8   118.94  3.000
 F4C  HN3   N3   C11  120.16  3.000
 F4C  HN3   N3   C6   118.17  3.000
 F4C  C11   N3   C6   121.67  3.000
 F4C  C3    C4   N2   120.68  3.000
 F4C  C3    C4   C10  122.62  3.000
 F4C  N2    C4   C10  116.70  3.000
 F4C  O2    C6   C1   120.01  3.000
 F4C  O2    C6   N3   123.40  3.000
 F4C  C1    C6   N3   116.59  3.000
 F4C  C9    C7   C17  120.15  3.000
 F4C  C9    C7   C5   120.97  3.000
 F4C  C17   C7   C5   118.86  3.000
 F4C  C12   C8   C13  121.03  3.000
 F4C  C12   C8   N1   120.00  3.000
 F4C  C13   C8   N1   118.97  3.000
 F4C  C21   C10  C20  117.30  3.000
 F4C  C21   C10  C4   121.79  3.000
 F4C  C20   C10  C4   120.91  3.000
 F4C  H13   C13  C15  119.93  3.000
 F4C  H13   C13  C8   120.32  3.000
 F4C  C15   C13  C8   119.76  3.000
 F4C  H15   C15  C14  120.70  3.000
 F4C  H15   C15  C13  120.75  3.000
 F4C  C14   C15  C13  118.54  3.000
 F4C  H17   C17  C23  118.71  3.000
 F4C  H17   C17  C7   120.75  3.000
 F4C  C23   C17  C7   120.55  3.000
 F4C  H20   C20  C18  119.72  3.000
 F4C  H20   C20  C10  121.26  3.000
 F4C  C18   C20  C10  119.02  3.000
 F4C  H21   C21  C19  118.53  3.000
 F4C  H21   C21  C10  122.45  3.000
 F4C  C19   C21  C10  119.01  3.000
 F4C  H22   C22  C9   118.84  3.000
 F4C  H22   C22  C24  119.59  3.000
 F4C  C9    C22  C24  121.57  3.000
 F4C  H24   C24  C23  120.46  3.000
 F4C  H24   C24  C22  119.92  3.000
 F4C  C23   C24  C22  119.62  3.000
 F4C  C16   C14  F4   118.76  3.000
 F4C  C16   C14  C15  122.36  3.000
 F4C  F4    C14  C15  118.88  3.000
 F4C  H16   C16  C12  120.68  3.000
 F4C  H16   C16  C14  120.61  3.000
 F4C  C12   C16  C14  118.71  3.000
 F4C  H12   C12  C16  119.73  3.000
 F4C  H12   C12  C8   120.66  3.000
 F4C  C16   C12  C8   119.61  3.000
 F4C  C1    C2   O1   126.19  3.000
 F4C  C1    C2   N1   113.95  3.000
 F4C  O1    C2   N1   119.87  3.000
 F4C  C4    N2   N1   119.53  3.000
 F4C  H18   C18  N4   116.60  3.000
 F4C  H18   C18  C20  119.65  3.000
 F4C  N4    C18  C20  123.76  3.000
 F4C  H19   C19  N4   116.73  3.000
 F4C  H19   C19  C21  119.51  3.000
 F4C  N4    C19  C21  123.75  3.000
 F4C  C19   N4   C18  117.16  3.000
 F4C  H3    C3   C1   119.09  3.000
 F4C  H3    C3   C4   120.49  3.000
 F4C  C1    C3   C4   120.42  3.000
 F4C  C3    C1   C2   119.07  3.000
 F4C  C3    C1   C6   117.83  3.000
 F4C  C2    C1   C6   123.10  3.000
 F4C  H11A  C11  H11  105.97  3.000
 F4C  H11A  C11  C9   108.59  3.000
 F4C  H11   C11  C9   112.71  3.000
 F4C  H11A  C11  N3   109.85  3.000
 F4C  H11   C11  N3   110.04  3.000
 F4C  C9    C11  N3   109.60  3.000
 F4C  C11   C9   C22  117.41  3.000
 F4C  C11   C9   C7   124.25  3.000
 F4C  C22   C9   C7   118.31  3.000
 F4C  H23   C23  C24  120.57  3.000
 F4C  H23   C23  C17  119.64  3.000
 F4C  C24   C23  C17  119.80  3.000
 F4C  F3    C5   F2   106.74  3.000
 F4C  F3    C5   F1   106.51  3.000
 F4C  F2    C5   F1   106.53  3.000
 F4C  F3    C5   C7   111.74  3.000
 F4C  F2    C5   C7   112.43  3.000
 F4C  F1    C5   C7   112.48  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
 F4C  CONST_01  C24  C23  C17  C7      0.00   0.0  0
 F4C  CONST_02  C24  C22  C9   C7      0.00   0.0  0
 F4C  CONST_03  C14  C15  C13  C8      0.00   0.0  0
 F4C  CONST_04  C14  C16  C12  C8      0.00   0.0  0
 F4C  CONST_05  N4   C18  C20  C10     0.00   0.0  0
 F4C  CONST_06  N4   C19  C21  C10     0.00   0.0  0
 F4C  CONST_07  C16  C12  C8   C13     0.00   0.0  0
 F4C  CONST_08  C16  C14  C15  C13     0.00   0.0  0
 F4C  CONST_09  C12  C8   C13  C15     0.00   0.0  0
 F4C  CONST_10  C12  C16  C14  C15     0.00   0.0  0
 F4C  CONST_11  C22  C9   C7   C17     0.00   0.0  0
 F4C  CONST_12  C22  C24  C23  C17     0.00   0.0  0
 F4C  CONST_13  C19  C21  C10  C20     0.00   0.0  0
 F4C  CONST_14  C19  N4   C18  C20     0.00   0.0  0
 F4C  CONST_15  C18  C20  C10  C21     0.00   0.0  0
 F4C  CONST_16  C18  N4   C19  C21     0.00   0.0  0
 F4C  CONST_17  C23  C17  C7   C9      0.00   0.0  0
 F4C  CONST_18  C23  C24  C22  C9      0.00   0.0  0
 F4C  CONST_19  C15  C13  C8   N1    180.00   0.0  0
 F4C  CONST_20  C16  C12  C8   N1    180.00   0.0  0
 F4C  CONST_21  C18  C20  C10  C4    180.00   0.0  0
 F4C  CONST_22  C19  C21  C10  C4    180.00   0.0  0
 F4C  CONST_23  C1   C2   N1   C8    180.00   0.0  0
 F4C  CONST_24  C1   C2   N1   N2      0.00   0.0  0
 F4C  CONST_25  C23  C17  C7   C5    180.00   0.0  0
 F4C  CONST_26  C22  C9   C7   C5    180.00   0.0  0
 F4C  CONST_27  F4   C14  C15  C13   180.00   0.0  0
 F4C  CONST_28  C11  C9   C7   C17   180.00   0.0  0
 F4C  CONST_29  C11  C9   C22  C24   180.00   0.0  0
 F4C  CONST_30  C12  C16  C14  F4    180.00   0.0  0
 F4C  CONST_31  O1   C2   N1   C8      0.00   0.0  0
 F4C  CONST_32  N2   N1   C2   O1    180.00   0.0  0
 F4C  CONST_33  H13  C13  C8   N1      0.00   0.0  0
 F4C  CONST_34  H12  C12  C8   N1      0.00   0.0  0
 F4C  CONST_35  H20  C20  C10  C4      0.00   0.0  0
 F4C  CONST_36  H21  C21  C10  C4      0.00   0.0  0
 F4C  CONST_37  H23  C23  C17  C7    180.00   0.0  0
 F4C  CONST_38  H22  C22  C9   C7    180.00   0.0  0
 F4C  CONST_39  H15  C15  C13  C8    180.00   0.0  0
 F4C  CONST_40  H16  C16  C12  C8    180.00   0.0  0
 F4C  CONST_41  H18  C18  C20  C10   180.00   0.0  0
 F4C  CONST_42  H19  C19  C21  C10   180.00   0.0  0
 F4C  CONST_43  H24  C24  C23  C17   180.00   0.0  0
 F4C  CONST_44  H17  C17  C23  C24   180.00   0.0  0
 F4C  CONST_45  C11  N3   C6   C1    180.00   0.0  0
 F4C  CONST_46  HN3  N3   C6   C1      0.00   0.0  0
 F4C  CONST_47  C11  N3   C6   O2      0.00   0.0  0
 F4C  Var_01    C2   N1   C8   C13   113.37  30.0  2
 F4C  Var_02    N2   C4   C10  C20    12.54  30.0  1
 F4C  Var_03    C2   C1   C6   N3     -1.43  30.0  2
 F4C  Var_04    C7   C9   C11  N3     88.78  30.0  2
 F4C  Var_05    F1   C5   C7   C17     8.37  30.0  3
 F4C  Var_06    C9   C11  N3   C6   -173.33  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
 F4C  plan-1  N1   0.020
 F4C  plan-1  C4   0.020
 F4C  plan-1  C6   0.020
 F4C  plan-1  C8   0.020
 F4C  plan-1  C10  0.020
 F4C  plan-1  C2   0.020
 F4C  plan-1  O1   0.020
 F4C  plan-1  N2   0.020
 F4C  plan-1  C3   0.020
 F4C  plan-1  C1   0.020
 F4C  plan-1  H3   0.020
 F4C  plan-2  C7   0.020
 F4C  plan-2  C17  0.020
 F4C  plan-2  C22  0.020
 F4C  plan-2  C24  0.020
 F4C  plan-2  C11  0.020
 F4C  plan-2  C9   0.020
 F4C  plan-2  C23  0.020
 F4C  plan-2  H17  0.020
 F4C  plan-2  H22  0.020
 F4C  plan-2  H24  0.020
 F4C  plan-2  H23  0.020
 F4C  plan-2  C5   0.020
 F4C  plan-3  N1   0.020
 F4C  plan-3  C8   0.020
 F4C  plan-3  C13  0.020
 F4C  plan-3  C15  0.020
 F4C  plan-3  C14  0.020
 F4C  plan-3  C16  0.020
 F4C  plan-3  C12  0.020
 F4C  plan-3  H13  0.020
 F4C  plan-3  H15  0.020
 F4C  plan-3  H16  0.020
 F4C  plan-3  H12  0.020
 F4C  plan-3  F4   0.020
 F4C  plan-4  C4   0.020
 F4C  plan-4  C10  0.020
 F4C  plan-4  C20  0.020
 F4C  plan-4  C21  0.020
 F4C  plan-4  C18  0.020
 F4C  plan-4  C19  0.020
 F4C  plan-4  N4   0.020
 F4C  plan-4  H20  0.020
 F4C  plan-4  H21  0.020
 F4C  plan-4  H18  0.020
 F4C  plan-4  H19  0.020
 F4C  plan-5  N3   0.020
 F4C  plan-5  C6   0.020
 F4C  plan-5  C1   0.020
 F4C  plan-5  O2   0.020
 F4C  plan-5  C11  0.020
 F4C  plan-5  HN3  0.020

