# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:46:30 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: (5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2
#
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
 666  666  (5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one  ligand  54  30  .  2022-08-09  2022-08-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_666
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
 666  C1    C  CR16  0  -0.230  -4.5895  -2.6982   1.2140
 666  C2    C  CR16  0  -0.290  -4.7822  -1.4781   0.5873
 666  C3    C  CR6   0   0.173  -4.1316  -1.1848  -0.6100
 666  C4    C  CR16  0  -0.319  -3.2880  -2.1423  -1.1659
 666  C5    C  CR6   0  -0.202  -3.1006  -3.3602  -0.5248
 666  C6    C  CR16  0  -0.246  -3.7422  -3.6552   0.6660
 666  C11   C  CH2   0  -0.640  -4.3366   0.1466  -1.2950
 666  C12   C  C     0  -0.143  -4.0284   1.3285  -0.4106
 666  C15   C  C     0   0.402  -2.7350   1.6790  -0.1117
 666  C16   C  CH2   0  -0.545  -2.4148   2.8595   0.7583
 666  C17   C  CH2   0  -0.454  -3.5314   3.8876   0.7243
 666  C18   C  CH2   0  -0.557  -4.8532   3.2287   1.0625
 666  C19   C  C     0   0.357  -5.1451   2.0420   0.1751
 666  N26   N  NH1   0  -0.755  -1.7050   0.9649  -0.6328
 666  C27   C  CR6   0   0.325  -0.3291   1.1320  -0.4432
 666  C28   C  CR16  0  -0.307   0.5126   1.0286  -1.5535
 666  C29   C  CR16  0  -0.270   1.8773   1.1661  -1.4150
 666  C30   C  CR6   0   0.051   2.4584   1.4199  -0.1669
 666  C31   C  CR16  0  -0.328   1.6101   1.4918   0.9373
 666  C32   C  CR16  0  -0.262   0.2386   1.3365   0.8094
 666  C37   C  C     0   0.262   3.9128   1.6209  -0.0397
 666  N38   N  N     0  -0.250   4.6023   1.5743  -1.1144
 666  N39   N  NH1   0  -0.494   5.9378   1.8050  -1.0466
 666  C40   C  C     0   0.531   6.7211   1.7412   0.0619
 666  C41   C  CH2   0  -0.566   5.9647   1.4145   1.3154
 666  C42   C  CH1   0  -0.388   4.5417   1.9593   1.2854
 666  O45   O  O     0  -0.470  -6.3066   1.6869  -0.0038
 666  O46   O  O     0  -0.467   7.9277   1.8954  -0.0011
 666  C47   C  CH3   0  -0.644   4.4955   3.4754   1.4997
 666  I54   I  I     0   0.046  -1.8072  -4.7843  -1.3829
 666  H1    H  HCR6  0   0.267  -5.1014  -2.9156   2.1424
 666  H2    H  HCR6  0   0.260  -5.4497  -0.7518   1.0330
 666  H4    H  HCR6  0   0.273  -2.7891  -1.9308  -2.1044
 666  H6    H  HCR6  0   0.277  -3.5977  -4.6028   1.1665
 666  H111  H  HCH2  0   0.289  -5.3752   0.2196  -1.6203
 666  H112  H  HCH2  0   0.263  -3.7478   0.1726  -2.2183
 666  H161  H  HCH2  0   0.271  -2.2622   2.5221   1.7884
 666  H162  H  HCH2  0   0.280  -1.4751   3.3126   0.4396
 666  H171  H  HCH2  0   0.240  -3.5820   4.3412  -0.2687
 666  H172  H  HCH2  0   0.251  -3.3100   4.6884   1.4305
 666  H181  H  HCH2  0   0.262  -5.6853   3.9309   0.9947
 666  H182  H  HCH2  0   0.260  -4.8319   2.8670   2.0975
 666  H26   H  HNH1  0   0.409  -1.9416   0.3110  -1.3629
 666  H28   H  HCR6  0   0.274   0.0889   0.8508  -2.5346
 666  H29   H  HCR6  0   0.261   2.5049   1.0914  -2.2922
 666  H31   H  HCR6  0   0.259   2.0019   1.6565   1.9316
 666  H32   H  HCR6  0   0.276  -0.3781   1.3569   1.6967
 666  H39   H  HNH1  0   0.412   6.3849   1.8804  -1.9485
 666  H411  H  HCH2  0   0.285   6.5117   1.7928   2.1790
 666  H412  H  HCH2  0   0.299   5.9472   0.3225   1.4041
 666  H42   H  HCH1  0   0.283   3.9938   1.4807   2.0967
 666  H471  H  HCH3  0   0.235   5.0448   4.0125   0.7250
 666  H472  H  HCH3  0   0.245   3.4693   3.8431   1.4952
 666  H473  H  HCH3  0   0.246   4.9381   3.7301   2.4629

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
 666  C1   C2    aromatic  1.385  0.020  1.385
 666  C1   C6    aromatic  1.391  0.020  1.391
 666  C1   H1    single    0.930  0.020  1.080
 666  C2   C3    aromatic  1.394  0.020  1.394
 666  C2   H2    single    0.930  0.020  1.080
 666  C3   C4    aromatic  1.392  0.020  1.392
 666  C3   C11   single    1.511  0.020  1.511
 666  C4   C5    aromatic  1.389  0.020  1.389
 666  C4   H4    single    0.930  0.020  1.080
 666  C5   C6    aromatic  1.385  0.020  1.385
 666  C5   I54   single    2.106  0.020  2.106
 666  C6   H6    single    0.930  0.020  1.080
 666  C11  C12   single    1.508  0.020  1.508
 666  C11  H111  single    0.970  0.020  1.090
 666  C11  H112  single    0.970  0.020  1.090
 666  C12  C15   double    1.373  0.020  1.373
 666  C12  C19   single    1.449  0.020  1.449
 666  C15  C16   single    1.501  0.020  1.501
 666  C15  N26   single    1.357  0.020  1.357
 666  C16  C17   single    1.518  0.020  1.518
 666  C16  H161  single    0.970  0.020  1.090
 666  C16  H162  single    0.970  0.020  1.090
 666  C17  C18   single    1.515  0.020  1.515
 666  C17  H171  single    0.970  0.020  1.090
 666  C17  H172  single    0.970  0.020  1.090
 666  C18  C19   single    1.510  0.020  1.510
 666  C18  H181  single    0.970  0.020  1.090
 666  C18  H182  single    0.970  0.020  1.090
 666  C19  O45   double    1.228  0.020  1.228
 666  N26  C27   single    1.399  0.020  1.399
 666  N26  H26   single    0.860  0.020  1.020
 666  C27  C28   aromatic  1.397  0.020  1.397
 666  C27  C32   aromatic  1.390  0.020  1.390
 666  C28  C29   aromatic  1.379  0.020  1.379
 666  C28  H28   single    0.930  0.020  1.080
 666  C29  C30   aromatic  1.400  0.020  1.400
 666  C29  H29   single    0.930  0.020  1.080
 666  C30  C31   aromatic  1.394  0.020  1.394
 666  C30  C37   single    1.474  0.020  1.474
 666  C31  C32   aromatic  1.386  0.020  1.386
 666  C31  H31   single    0.930  0.020  1.080
 666  C32  H32   single    0.930  0.020  1.080
 666  C37  N38   double    1.278  0.020  1.278
 666  C37  C42   single    1.505  0.020  1.505
 666  N38  N39   single    1.357  0.020  1.357
 666  N39  C40   single    1.359  0.020  1.359
 666  N39  H39   single    0.860  0.020  1.020
 666  C40  C41   single    1.500  0.020  1.500
 666  C40  O46   double    1.218  0.020  1.218
 666  C41  C42   single    1.524  0.020  1.524
 666  C41  H411  single    0.970  0.020  1.090
 666  C41  H412  single    0.970  0.020  1.090
 666  C42  C47   single    1.532  0.020  1.532
 666  C42  H42   single    0.970  0.020  1.090
 666  C47  H471  single    0.970  0.020  1.090
 666  C47  H472  single    0.970  0.020  1.090
 666  C47  H473  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
 666  H1    C1   C6    119.20  3.000
 666  H1    C1   C2    119.96  3.000
 666  C6    C1   C2    120.84  3.000
 666  H2    C2   C3    120.02  3.000
 666  H2    C2   C1    119.38  3.000
 666  C3    C2   C1    120.61  3.000
 666  C11   C3   C4    120.48  3.000
 666  C11   C3   C2    120.76  3.000
 666  C4    C3   C2    118.76  3.000
 666  H4    C4   C5    120.58  3.000
 666  H4    C4   C3    119.38  3.000
 666  C5    C4   C3    120.04  3.000
 666  I54   C5   C6    119.40  3.000
 666  I54   C5   C4    119.18  3.000
 666  C6    C5   C4    121.42  3.000
 666  H6    C6   C5    121.53  3.000
 666  H6    C6   C1    120.14  3.000
 666  C5    C6   C1    118.33  3.000
 666  H112  C11  H111  105.00  3.000
 666  H112  C11  C12   111.46  3.000
 666  H111  C11  C12   108.48  3.000
 666  H112  C11  C3    109.28  3.000
 666  H111  C11  C3    108.86  3.000
 666  C12   C11  C3    113.38  3.000
 666  C19   C12  C15   120.83  3.000
 666  C19   C12  C11   117.74  3.000
 666  C15   C12  C11   121.35  3.000
 666  N26   C15  C16   118.32  3.000
 666  N26   C15  C12   119.80  3.000
 666  C16   C15  C12   121.86  3.000
 666  H162  C16  H161  106.43  3.000
 666  H162  C16  C17   110.22  3.000
 666  H161  C16  C17   109.41  3.000
 666  H162  C16  C15   109.95  3.000
 666  H161  C16  C15   109.44  3.000
 666  C17   C16  C15   111.27  3.000
 666  H172  C17  H171  107.04  3.000
 666  H172  C17  C18   110.61  3.000
 666  H171  C17  C18   110.06  3.000
 666  H172  C17  C16   109.48  3.000
 666  H171  C17  C16   109.60  3.000
 666  C18   C17  C16   110.00  3.000
 666  H182  C18  H181  106.60  3.000
 666  H182  C18  C19   107.41  3.000
 666  H181  C18  C19   108.77  3.000
 666  H182  C18  C17   109.70  3.000
 666  H181  C18  C17   111.82  3.000
 666  C19   C18  C17   112.29  3.000
 666  O45   C19  C18   119.72  3.000
 666  O45   C19  C12   121.86  3.000
 666  C18   C19  C12   118.39  3.000
 666  H26   N26  C27   113.98  3.000
 666  H26   N26  C15   116.18  3.000
 666  C27   N26  C15   129.16  3.000
 666  C32   C27  C28   118.74  3.000
 666  C32   C27  N26   122.77  3.000
 666  C28   C27  N26   118.42  3.000
 666  H28   C28  C29   119.63  3.000
 666  H28   C28  C27   119.76  3.000
 666  C29   C28  C27   120.61  3.000
 666  H29   C29  C30   119.66  3.000
 666  H29   C29  C28   119.10  3.000
 666  C30   C29  C28   121.23  3.000
 666  C37   C30  C31   121.67  3.000
 666  C37   C30  C29   120.75  3.000
 666  C31   C30  C29   117.57  3.000
 666  H31   C31  C32   117.42  3.000
 666  H31   C31  C30   121.03  3.000
 666  C32   C31  C30   121.54  3.000
 666  H32   C32  C31   119.12  3.000
 666  H32   C32  C27   120.63  3.000
 666  C31   C32  C27   120.24  3.000
 666  C42   C37  N38   121.54  3.000
 666  C42   C37  C30   121.26  3.000
 666  N38   C37  C30   117.07  3.000
 666  N39   N38  C37   118.87  3.000
 666  H39   N39  C40   118.49  3.000
 666  H39   N39  N38   113.83  3.000
 666  C40   N39  N38   126.88  3.000
 666  O46   C40  C41   124.77  3.000
 666  O46   C40  N39   121.53  3.000
 666  C41   C40  N39   113.66  3.000
 666  H412  C41  H411  106.84  3.000
 666  H412  C41  C42   110.05  3.000
 666  H411  C41  C42   111.11  3.000
 666  H412  C41  C40   107.02  3.000
 666  H411  C41  C40   109.48  3.000
 666  C42   C41  C40   112.12  3.000
 666  H42   C42  C47   108.38  3.000
 666  H42   C42  C41   107.33  3.000
 666  C47   C42  C41   112.29  3.000
 666  H42   C42  C37   110.28  3.000
 666  C47   C42  C37   109.45  3.000
 666  C41   C42  C37   109.09  3.000
 666  H473  C47  H472  107.88  3.000
 666  H473  C47  H471  107.93  3.000
 666  H472  C47  H471  107.75  3.000
 666  H473  C47  C42   110.04  3.000
 666  H472  C47  C42   111.21  3.000
 666  H471  C47  C42   111.88  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
 666  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 666  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 666  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 666  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 666  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 666  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 666  CONST_07  C30  C29  C28  C27    0.00   0.0  0
 666  CONST_08  C30  C31  C32  C27    0.00   0.0  0
 666  CONST_09  C31  C32  C27  C28    0.00   0.0  0
 666  CONST_10  C31  C30  C29  C28    0.00   0.0  0
 666  CONST_11  C32  C27  C28  C29    0.00   0.0  0
 666  CONST_12  C32  C31  C30  C29    0.00   0.0  0
 666  CONST_13  C37  C30  C29  C28  180.00   0.0  0
 666  CONST_14  C37  C30  C31  C32  180.00   0.0  0
 666  CONST_15  C41  C40  N39  N38    0.00   0.0  0
 666  CONST_16  C11  C3   C2   C1   180.00   0.0  0
 666  CONST_17  I54  C5   C6   C1   180.00   0.0  0
 666  CONST_18  I54  C5   C4   C3   180.00   0.0  0
 666  CONST_19  C11  C3   C4   C5   180.00   0.0  0
 666  CONST_20  C29  C28  C27  N26  180.00   0.0  0
 666  CONST_21  C31  C32  C27  N26  180.00   0.0  0
 666  CONST_22  C27  N26  C15  C12  180.00   0.0  0
 666  CONST_25  C27  N26  C15  C16    0.00   0.0  0
 666  CONST_26  O46  C40  N39  N38  180.00   0.0  0
 666  CONST_27  H6   C6   C1   C2   180.00   0.0  0
 666  CONST_28  H4   C4   C3   C2   180.00   0.0  0
 666  CONST_29  H1   C1   C2   C3   180.00   0.0  0
 666  CONST_30  H2   C2   C3   C4   180.00   0.0  0
 666  CONST_31  H29  C29  C28  C27  180.00   0.0  0
 666  CONST_32  H31  C31  C32  C27  180.00   0.0  0
 666  CONST_33  H32  C32  C27  C28  180.00   0.0  0
 666  CONST_34  H28  C28  C29  C30  180.00   0.0  0
 666  CONST_35  H39  N39  C40  C41  180.00   0.0  0
 666  Var_01    C17  C16  C15  C12  -25.17  30.0  1
 666  Var_02    C17  C18  C19  C12   26.46  30.0  1
 666  Var_03    C18  C19  C12  C15    3.31  30.0  1
 666  Var_04    C18  C17  C16  C15   53.34  30.0  1
 666  Var_05    C19  C12  C15  C16   -3.88  30.0  1
 666  Var_06    C19  C18  C17  C16  -54.37  30.0  1
 666  Var_07    N38  C37  C30  C29    1.12  30.0  2
 666  Var_08    C40  N39  N38  C37   18.78  30.0  1
 666  Var_09    C42  C41  C40  N39  -31.68  30.0  1
 666  Var_10    C12  C11  C3   C2    55.53  30.0  2
 666  Var_11    C15  C12  C11  C3    74.61  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 666  chir_01  C42  C37  C41  C47  negativ

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
 666  plan-1  C1   0.020
 666  plan-1  C2   0.020
 666  plan-1  C3   0.020
 666  plan-1  C4   0.020
 666  plan-1  C5   0.020
 666  plan-1  C6   0.020
 666  plan-1  C11  0.020
 666  plan-1  I54  0.020
 666  plan-1  H1   0.020
 666  plan-1  H2   0.020
 666  plan-1  H4   0.020
 666  plan-1  H6   0.020
 666  plan-2  N26  0.020
 666  plan-2  C27  0.020
 666  plan-2  C28  0.020
 666  plan-2  C29  0.020
 666  plan-2  C30  0.020
 666  plan-2  C31  0.020
 666  plan-2  C32  0.020
 666  plan-2  C37  0.020
 666  plan-2  H28  0.020
 666  plan-2  H29  0.020
 666  plan-2  H31  0.020
 666  plan-2  H32  0.020
 666  plan-3  C15  0.020
 666  plan-3  N26  0.020
 666  plan-3  C27  0.020
 666  plan-3  H26  0.020
 666  plan-4  C12  0.020
 666  plan-4  C18  0.020
 666  plan-4  C19  0.020
 666  plan-4  O45  0.020
 666  plan-5  N38  0.020
 666  plan-5  N39  0.020
 666  plan-5  C40  0.020
 666  plan-5  C41  0.020
 666  plan-5  O46  0.020
 666  plan-5  H39  0.020

