# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:50:55 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C
#
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
 V5J  V5J  3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide  ligand  56  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V5J
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
 V5J  C4   C  CR6   0   0.515   -7.5669  -48.2343  -10.7206
 V5J  C5   C  CR6   0   0.196   -6.6364  -48.8337  -11.5585
 V5J  C6   C  CR16  0  -0.317   -6.9567  -48.9099  -12.9079
 V5J  C7   C  CR6   0   0.040   -8.1507  -48.3946  -13.4054
 V5J  C8   C  CR6   0  -0.033   -8.4036  -48.5098  -14.8559
 V5J  C10  C  CR66  0   0.072   -8.9449  -47.6233  -17.0105
 V5J  N12  N  N     0  -0.209   -9.4820  -46.7635  -19.1706
 V5J  C21  C  C     0   0.531   -4.2182  -49.1909  -11.5699
 V5J  C24  C  CR16  0  -0.305   -3.2937  -51.0346  -10.0966
 V5J  C26  C  CR16  0  -0.313   -0.9393  -51.0886   -9.5981
 V5J  C28  C  CR16  0  -0.316   -1.8266  -49.3440  -10.9732
 V5J  C11  C  CR16  0  -0.126   -9.2976  -46.5724  -17.9156
 V5J  C14  C  CR6   0   0.541   -9.0006  -49.1257  -18.9688
 V5J  C16  C  CR66  0   0.080   -8.7946  -48.9059  -17.5304
 V5J  C18  C  CR16  0  -0.093   -8.2828  -49.7607  -15.4957
 V5J  C2   C  CR6   0   0.084   -9.0861  -47.8137  -12.5364
 V5J  C23  C  CR6   0  -0.025   -3.1050  -49.8753  -10.8464
 V5J  C25  C  CR16  0  -0.216   -2.2101  -51.6353   -9.4800
 V5J  C27  C  CR6   0   0.208   -0.7350  -49.9345  -10.3457
 V5J  C29  C  CT    0  -0.287    0.6394  -49.2768  -10.4569
 V5J  C3   C  CR16  0  -0.456   -8.7706  -47.7507  -11.1835
 V5J  C30  C  CH3   0  -0.614    0.6320  -47.9362   -9.7007
 V5J  C31  C  CH3   0  -0.661    1.7841  -50.1543   -9.9372
 V5J  C32  C  CSP   0   0.153    0.9038  -49.0060  -11.8760
 V5J  C9   C  CR16  0  -0.213   -8.7381  -47.4278  -15.6417
 V5J  F34  F  F     0  -0.304   -7.2889  -48.1436   -9.4126
 V5J  N13  N  NR6   0  -0.347   -9.3399  -47.9950  -19.6746
 V5J  N17  N  N     0  -0.394   -8.4672  -49.9585  -16.7803
 V5J  N20  N  NH1   0  -0.760   -5.4528  -49.3590  -11.0250
 V5J  N33  N  NS    0  -0.261    1.1316  -48.7835  -12.9816
 V5J  O15  O  O     0  -0.457   -8.8873  -50.2046  -19.5223
 V5J  O22  O  O     0  -0.446   -4.0165  -48.5287  -12.5702
 V5J  H1   H  HCR6  0   0.281   -6.2599  -49.3794  -13.5884
 V5J  H2   H  HCR6  0   0.267   -4.2685  -51.4977  -10.0108
 V5J  H3   H  HCR6  0   0.271   -0.1141  -51.5817   -9.1038
 V5J  H4   H  HCR6  0   0.266   -1.6914  -48.4497  -11.5700
 V5J  H5   H  HCH3  0   0.254  -10.8593  -47.9254  -13.7658
 V5J  H6   H  HCH3  0   0.263  -11.1139  -47.2331  -12.1659
 V5J  H7   H  HCH3  0   0.258  -10.3309  -46.2874  -13.4188
 V5J  H8   H  HCR6  0   0.288   -9.4246  -45.5579  -17.5587
 V5J  H9   H  HCR6  0   0.277   -8.0298  -50.6345  -14.9038
 V5J  H10  H  HCH3  0   0.263   -9.8494  -47.1445  -21.4834
 V5J  H11  H  HCH3  0   0.256   -8.6587  -48.4511  -21.6123
 V5J  H12  H  HCH3  0   0.256  -10.3602  -48.8325  -21.3116
 V5J  H13  H  HCR6  0   0.269   -2.3507  -52.5427   -8.9083
 V5J  H14  H  HCR6  0   0.281   -9.4705  -47.3184  -10.4790
 V5J  H15  H  HCH3  0   0.256    0.4245  -48.1271   -8.6485
 V5J  H16  H  HCH3  0   0.254    1.6017  -47.4446   -9.7778
 V5J  H17  H  HCH3  0   0.254   -0.1304  -47.2608  -10.0853
 V5J  H18  H  HCH3  0   0.259    1.6747  -50.3126   -8.8650
 V5J  H19  H  HCH3  0   0.258    1.8130  -51.1230  -10.4343
 V5J  H20  H  HCH3  0   0.267    2.7377  -49.6550  -10.1013
 V5J  H21  H  HCR6  0   0.284   -8.8265  -46.4328  -15.2232
 V5J  H22  H  HNH1  0   0.418   -5.5125  -49.7724  -10.1070
 V5J  C1   C  CH3   0  -0.755  -10.4155  -47.2911  -12.9992
 V5J  C19  C  CH3   0  -0.512   -9.5637  -48.1196  -21.1053

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
 V5J  C19  N13  single    1.454  0.020  1.454
 V5J  N13  N12  single    1.338  0.020  1.338
 V5J  N13  C14  single    1.375  0.020  1.375
 V5J  O15  C14  double    1.218  0.020  1.218
 V5J  N12  C11  double    1.283  0.020  1.283
 V5J  C14  C16  single    1.470  0.020  1.470
 V5J  C11  C10  single    1.431  0.020  1.431
 V5J  C16  C10  aromatic  1.392  0.020  1.392
 V5J  C16  N17  aromatic  1.333  0.020  1.333
 V5J  C10  C9   aromatic  1.398  0.020  1.398
 V5J  N17  C18  aromatic  1.313  0.020  1.313
 V5J  C9   C8   aromatic  1.378  0.020  1.378
 V5J  C18  C8   aromatic  1.410  0.020  1.410
 V5J  C8   C7   single    1.477  0.020  1.477
 V5J  C7   C6   aromatic  1.392  0.020  1.392
 V5J  C7   C2   aromatic  1.403  0.020  1.403
 V5J  C1   C2   single    1.501  0.020  1.501
 V5J  N33  C32  triple    1.151  0.020  1.151
 V5J  C6   C5   aromatic  1.389  0.020  1.389
 V5J  C2   C3   aromatic  1.391  0.020  1.391
 V5J  O22  C21  double    1.217  0.020  1.217
 V5J  C32  C29  single    1.469  0.020  1.469
 V5J  C5   N20  single    1.401  0.020  1.401
 V5J  C5   C4   aromatic  1.388  0.020  1.388
 V5J  C21  N20  single    1.360  0.020  1.360
 V5J  C21  C23  single    1.494  0.020  1.494
 V5J  C3   C4   aromatic  1.377  0.020  1.377
 V5J  C28  C23  aromatic  1.390  0.020  1.390
 V5J  C28  C27  aromatic  1.391  0.020  1.391
 V5J  C4   F34  single    1.340  0.020  1.340
 V5J  C23  C24  aromatic  1.393  0.020  1.393
 V5J  C29  C27  single    1.528  0.020  1.528
 V5J  C29  C31  single    1.533  0.020  1.533
 V5J  C29  C30  single    1.539  0.020  1.539
 V5J  C27  C26  aromatic  1.390  0.020  1.390
 V5J  C24  C25  aromatic  1.384  0.020  1.384
 V5J  C26  C25  aromatic  1.388  0.020  1.388
 V5J  C6   H1   single    0.930  0.020  1.080
 V5J  C24  H2   single    0.930  0.020  1.080
 V5J  C26  H3   single    0.930  0.020  1.080
 V5J  C28  H4   single    0.930  0.020  1.080
 V5J  C1   H5   single    0.970  0.020  1.090
 V5J  C1   H6   single    0.970  0.020  1.090
 V5J  C1   H7   single    0.970  0.020  1.090
 V5J  C11  H8   single    0.930  0.020  1.080
 V5J  C18  H9   single    0.930  0.020  1.080
 V5J  C19  H10  single    0.970  0.020  1.090
 V5J  C19  H11  single    0.970  0.020  1.090
 V5J  C19  H12  single    0.970  0.020  1.090
 V5J  C25  H13  single    0.930  0.020  1.080
 V5J  C3   H14  single    0.930  0.020  1.080
 V5J  C30  H15  single    0.970  0.020  1.090
 V5J  C30  H16  single    0.970  0.020  1.090
 V5J  C30  H17  single    0.970  0.020  1.090
 V5J  C31  H18  single    0.970  0.020  1.090
 V5J  C31  H19  single    0.970  0.020  1.090
 V5J  C31  H20  single    0.970  0.020  1.090
 V5J  C9   H21  single    0.930  0.020  1.080
 V5J  N20  H22  single    0.860  0.020  1.020

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
 V5J  F34  C4   C3   119.05  3.000
 V5J  F34  C4   C5   118.63  3.000
 V5J  C3   C4   C5   122.31  3.000
 V5J  N20  C5   C6   122.98  3.000
 V5J  N20  C5   C4   119.90  3.000
 V5J  C6   C5   C4   117.10  3.000
 V5J  H1   C6   C7   119.24  3.000
 V5J  H1   C6   C5   119.12  3.000
 V5J  C7   C6   C5   121.64  3.000
 V5J  C2   C7   C8   121.77  3.000
 V5J  C2   C7   C6   120.25  3.000
 V5J  C8   C7   C6   117.96  3.000
 V5J  C9   C8   C18  117.28  3.000
 V5J  C18  C8   C7   120.01  3.000
 V5J  C9   C8   C7   122.70  3.000
 V5J  C9   C10  C16  118.59  3.000
 V5J  C9   C10  C11  123.57  3.000
 V5J  C16  C10  C11  117.84  3.000
 V5J  N13  N12  C11  119.36  3.000
 V5J  O22  C21  N20  123.18  3.000
 V5J  N20  C21  C23  115.21  3.000
 V5J  O22  C21  C23  121.61  3.000
 V5J  H2   C24  C25  118.95  3.000
 V5J  H2   C24  C23  121.36  3.000
 V5J  C25  C24  C23  119.66  3.000
 V5J  H3   C26  C27  120.83  3.000
 V5J  H3   C26  C25  118.70  3.000
 V5J  C27  C26  C25  120.47  3.000
 V5J  H4   C28  C27  120.06  3.000
 V5J  H4   C28  C23  118.71  3.000
 V5J  C27  C28  C23  121.23  3.000
 V5J  H8   C11  N12  116.43  3.000
 V5J  H8   C11  C10  120.56  3.000
 V5J  N12  C11  C10  123.01  3.000
 V5J  O15  C14  N13  121.20  3.000
 V5J  O15  C14  C16  124.35  3.000
 V5J  N13  C14  C16  114.45  3.000
 V5J  N17  C16  C14  117.84  3.000
 V5J  N17  C16  C10  122.94  3.000
 V5J  C14  C16  C10  119.22  3.000
 V5J  H9   C18  N17  116.43  3.000
 V5J  H9   C18  C8   119.12  3.000
 V5J  N17  C18  C8   124.44  3.000
 V5J  C3   C2   C1   119.01  3.000
 V5J  C3   C2   C7   118.04  3.000
 V5J  C1   C2   C7   122.93  3.000
 V5J  C28  C23  C24  119.44  3.000
 V5J  C24  C23  C21  122.75  3.000
 V5J  C28  C23  C21  117.78  3.000
 V5J  H13  C25  C26  119.62  3.000
 V5J  H13  C25  C24  119.86  3.000
 V5J  C26  C25  C24  120.52  3.000
 V5J  C29  C27  C28  119.38  3.000
 V5J  C29  C27  C26  121.92  3.000
 V5J  C28  C27  C26  118.67  3.000
 V5J  C32  C29  C31  107.38  3.000
 V5J  C31  C29  C30  109.61  3.000
 V5J  C32  C29  C30  108.36  3.000
 V5J  C30  C29  C27  109.56  3.000
 V5J  C31  C29  C27  113.61  3.000
 V5J  C32  C29  C27  108.16  3.000
 V5J  H14  C3   C2   120.28  3.000
 V5J  H14  C3   C4   119.09  3.000
 V5J  C2   C3   C4   120.62  3.000
 V5J  H17  C30  H16  108.56  3.000
 V5J  H17  C30  H15  108.45  3.000
 V5J  H16  C30  H15  108.47  3.000
 V5J  H17  C30  C29  111.72  3.000
 V5J  H16  C30  C29  110.72  3.000
 V5J  H15  C30  C29  108.84  3.000
 V5J  H20  C31  H19  108.41  3.000
 V5J  H20  C31  H18  107.63  3.000
 V5J  H19  C31  H18  108.82  3.000
 V5J  H20  C31  C29  109.90  3.000
 V5J  H19  C31  C29  111.97  3.000
 V5J  H18  C31  C29  109.99  3.000
 V5J  N33  C32  C29  180.00  3.000
 V5J  H21  C9   C10  119.65  3.000
 V5J  H21  C9   C8   121.37  3.000
 V5J  C10  C9   C8   118.97  3.000
 V5J  C19  N13  C14  118.21  3.000
 V5J  C14  N13  N12  126.12  3.000
 V5J  C19  N13  N12  115.67  3.000
 V5J  C18  N17  C16  117.78  3.000
 V5J  H22  N20  C21  117.98  3.000
 V5J  H22  N20  C5   116.77  3.000
 V5J  C21  N20  C5   124.63  3.000
 V5J  H7   C1   H6   107.16  3.000
 V5J  H7   C1   H5   107.25  3.000
 V5J  H6   C1   H5   107.95  3.000
 V5J  H7   C1   C2   111.72  3.000
 V5J  H6   C1   C2   110.52  3.000
 V5J  H5   C1   C2   112.02  3.000
 V5J  H12  C19  H11  108.69  3.000
 V5J  H12  C19  H10  109.28  3.000
 V5J  H11  C19  H10  109.30  3.000
 V5J  H12  C19  N13  110.81  3.000
 V5J  H11  C19  N13  110.87  3.000
 V5J  H10  C19  N13  107.86  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
 V5J  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 V5J  CONST_02  C7   C2   C3   C4      0.00   0.0  0
 V5J  CONST_03  C8   C7   C6   C5    180.00   0.0  0
 V5J  CONST_04  C2   C7   C6   C5      0.00   0.0  0
 V5J  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 V5J  CONST_08  C3   C2   C7   C6      0.00   0.0  0
 V5J  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 V5J  CONST_10  C10  C9   C8   C7    180.00   0.0  0
 V5J  CONST_11  N17  C18  C8   C7    180.00   0.0  0
 V5J  CONST_12  C16  C10  C9   C8      0.00   0.0  0
 V5J  CONST_13  C16  N17  C18  C8      0.00   0.0  0
 V5J  CONST_14  C3   C2   C7   C8    180.00   0.0  0
 V5J  CONST_15  C18  N17  C16  C10     0.00   0.0  0
 V5J  CONST_16  C18  C8   C9   C10     0.00   0.0  0
 V5J  CONST_17  C27  C28  C23  C24     0.00   0.0  0
 V5J  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 V5J  CONST_19  C23  C28  C27  C26     0.00   0.0  0
 V5J  CONST_20  C23  C24  C25  C26     0.00   0.0  0
 V5J  CONST_21  C25  C24  C23  C28     0.00   0.0  0
 V5J  CONST_22  C25  C26  C27  C28     0.00   0.0  0
 V5J  CONST_25  N17  C16  C10  C9      0.00   0.0  0
 V5J  CONST_26  N17  C18  C8   C9      0.00   0.0  0
 V5J  CONST_27  C16  C14  N13  N12     0.00   0.0  0
 V5J  CONST_28  C1   C2   C3   C4    180.00   0.0  0
 V5J  CONST_29  C1   C2   C7   C6    180.00   0.0  0
 V5J  CONST_30  F34  C4   C5   C6    180.00   0.0  0
 V5J  CONST_31  N20  C5   C6   C7    180.00   0.0  0
 V5J  CONST_32  C1   C2   C7   C8      0.00   0.0  0
 V5J  CONST_33  C27  C28  C23  C21   180.00   0.0  0
 V5J  CONST_34  C25  C24  C23  C21   180.00   0.0  0
 V5J  CONST_35  F34  C4   C3   C2    180.00   0.0  0
 V5J  CONST_36  C29  C27  C28  C23   180.00   0.0  0
 V5J  CONST_37  C29  C27  C26  C25   180.00   0.0  0
 V5J  CONST_38  N20  C5   C4   C3    180.00   0.0  0
 V5J  CONST_39  O15  C14  N13  N12   180.00   0.0  0
 V5J  CONST_40  C19  N13  C14  C16   180.00   0.0  0
 V5J  CONST_41  H1   C6   C5   C4    180.00   0.0  0
 V5J  CONST_42  H14  C3   C4   C5    180.00   0.0  0
 V5J  CONST_43  H21  C9   C8   C7      0.00   0.0  0
 V5J  CONST_44  H9   C18  C8   C7      0.00   0.0  0
 V5J  CONST_45  H4   C28  C23  C24   180.00   0.0  0
 V5J  CONST_46  H3   C26  C25  C24   180.00   0.0  0
 V5J  CONST_47  H2   C24  C25  C26   180.00   0.0  0
 V5J  CONST_48  H13  C25  C24  C23   180.00   0.0  0
 V5J  CONST_49  C23  C21  N20  C5    180.00   0.0  0
 V5J  CONST_52  O15  C14  N13  C19     0.00   0.0  0
 V5J  CONST_54  O22  C21  N20  C5      0.00   0.0  0
 V5J  Var_01    O22  C21  C23  C24  -152.31  30.0  2
 V5J  Var_02    C32  C29  C27  C26   131.49  30.0  3
 V5J  Var_03    H5   C1   C2   C7     38.48  30.0  2
 V5J  Var_04    H10  C19  N13  N12    -2.09  30.0  3
 V5J  Var_05    H18  C31  C29  C27   -65.18  30.0  3
 V5J  Var_06    H15  C30  C29  C27    61.52  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
 V5J  plan-1  C4   0.020
 V5J  plan-1  C5   0.020
 V5J  plan-1  C6   0.020
 V5J  plan-1  C7   0.020
 V5J  plan-1  C8   0.020
 V5J  plan-1  C2   0.020
 V5J  plan-1  C3   0.020
 V5J  plan-1  F34  0.020
 V5J  plan-1  N20  0.020
 V5J  plan-1  H1   0.020
 V5J  plan-1  H14  0.020
 V5J  plan-1  C1   0.020
 V5J  plan-2  C21  0.020
 V5J  plan-2  C24  0.020
 V5J  plan-2  C26  0.020
 V5J  plan-2  C28  0.020
 V5J  plan-2  C23  0.020
 V5J  plan-2  C25  0.020
 V5J  plan-2  C27  0.020
 V5J  plan-2  C29  0.020
 V5J  plan-2  H2   0.020
 V5J  plan-2  H3   0.020
 V5J  plan-2  H4   0.020
 V5J  plan-2  H13  0.020
 V5J  plan-3  C7   0.020
 V5J  plan-3  C8   0.020
 V5J  plan-3  C10  0.020
 V5J  plan-3  N12  0.020
 V5J  plan-3  C11  0.020
 V5J  plan-3  C14  0.020
 V5J  plan-3  C16  0.020
 V5J  plan-3  C18  0.020
 V5J  plan-3  C9   0.020
 V5J  plan-3  N13  0.020
 V5J  plan-3  N17  0.020
 V5J  plan-3  O15  0.020
 V5J  plan-3  H8   0.020
 V5J  plan-3  H9   0.020
 V5J  plan-3  H21  0.020
 V5J  plan-3  C19  0.020
 V5J  plan-4  C5   0.020
 V5J  plan-4  C21  0.020
 V5J  plan-4  C23  0.020
 V5J  plan-4  N20  0.020
 V5J  plan-4  O22  0.020
 V5J  plan-4  H22  0.020

