# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:11:37 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=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
 46C  46C  '4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid'  ligand  52  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_46C
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
 46C  C4    C   CR66  0  -0.160  -1.7803  -2.0428   0.9882
 46C  C5    C   CR16  0  -0.281  -2.5198  -3.2279   1.0374
 46C  C6    C   CR16  0  -0.217  -3.7698  -3.3013   0.4679
 46C  C10   C   CR6   0  -0.070  -1.5169   0.2961   0.3152
 46C  N12   N   NR6   0  -0.607   0.1982  -0.8001   1.5878
 46C  C13   C   CR6   0   0.572  -0.4677  -2.0111   1.6284
 46C  C15   C   CR6   0  -0.081  -2.0530   1.5103  -0.3440
 46C  C20   C   CH3   0  -0.664   1.8021   3.4801  -0.0057
 46C  C26   C   CH2   0  -0.407   1.5176  -0.7399   2.2217
 46C  C1    C   CR6   0  -0.023  -4.2883  -2.1656  -0.1555
 46C  C2    C   CR16  0  -0.295  -3.5826  -0.9867  -0.2221
 46C  C3    C   CR66  0   0.299  -2.3026  -0.9127   0.3464
 46C  C11   C   CR6   0   0.301  -0.3149   0.3086   0.9386
 46C  CL14  CL  CL    0  -0.106  -5.8658  -2.2445  -0.8570
 46C  O16   O   O     0  -0.469   0.0211  -2.9892   2.1734
 46C  O18   O   O     0  -0.364   0.5949   2.1167   2.1256
 46C  C19   C   CH2   0  -0.557   1.0572   2.1761  -0.2171
 46C  C27   C   CR6   0   0.063   2.6153  -0.4265   1.2434
 46C  C30   C   CR16  0  -0.280   3.5694   0.5373   1.5485
 46C  C31   C   CR16  0  -0.235   4.5824   0.8323   0.6518
 46C  C32   C   CR6   0  -0.095   4.6517   0.1721  -0.5716
 46C  C33   C   CR16  0  -0.240   3.7027  -0.8037  -0.8766
 46C  C34   C   CR16  0  -0.266   2.6980  -1.1008   0.0272
 46C  C39   C   CR16  0  -0.272  -2.1958   1.5477  -1.7317
 46C  C40   C   CR16  0  -0.240  -2.6623   2.6920  -2.3591
 46C  C41   C   CR16  0  -0.255  -2.9963   3.8123  -1.6068
 46C  C42   C   CR16  0  -0.239  -2.8708   3.7779  -0.2258
 46C  C43   C   CR16  0  -0.270  -2.4070   2.6296   0.4042
 46C  C49   C   C     0   0.534   5.7413   0.5403  -1.5091
 46C  O50   O   O     0  -0.437   6.5988   1.3514  -1.2534
 46C  O51   O   OH1   0  -0.592   5.6753  -0.1101  -2.6616
 46C  H5    H   HCR6  0   0.275  -2.1079  -4.0966   1.5314
 46C  H6    H   HCR6  0   0.289  -4.3409  -4.2182   0.5058
 46C  H20   H   HCH3  0   0.241   2.2127   3.8268  -0.9528
 46C  H20A  H   HCH3  0   0.231   1.1449   4.2605   0.3774
 46C  H20B  H   HCH3  0   0.233   2.6302   3.3623   0.6924
 46C  H26   H   HCH2  0   0.297   1.5044  -0.0197   3.0378
 46C  H26A  H   HCH2  0   0.316   1.6967  -1.7151   2.6675
 46C  H2    H   HCR6  0   0.287  -4.0181  -0.1228  -0.7034
 46C  H19   H   HCH2  0   0.279   1.7119   1.4150  -0.6530
 46C  H19A  H   HCH2  0   0.294   0.2618   2.3000  -0.9555
 46C  H30   H   HCR6  0   0.270   3.5127   1.0744   2.4872
 46C  H31   H   HCR6  0   0.270   5.3125   1.5910   0.8993
 46C  H33   H   HCR6  0   0.272   3.7373  -1.3387  -1.8153
 46C  H34   H   HCR6  0   0.267   1.9673  -1.8587  -0.2275
 46C  H39   H   HCR6  0   0.263  -1.9208   0.6821  -2.3222
 46C  H40   H   HCR6  0   0.262  -2.7584   2.7126  -3.4367
 46C  H41   H   HCR6  0   0.262  -3.3562   4.7074  -2.0967
 46C  H42   H   HCR6  0   0.262  -3.1383   4.6437   0.3657
 46C  H43   H   HCR6  0   0.260  -2.3247   2.6046   1.4836
 46C  HO51  H   HOH1  0   0.489   6.3996   0.1688  -3.2414
 46C  C17   C   C     0   0.333   0.4712   1.6026   1.0398

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
 46C  C13  C4    single    1.461  0.020  1.461
 46C  C3   C4    aromatic  1.401  0.020  1.401
 46C  C4   C5    aromatic  1.398  0.020  1.398
 46C  C5   C6    aromatic  1.376  0.020  1.376
 46C  C5   H5    single    0.930  0.020  1.080
 46C  C1   C6    aromatic  1.396  0.020  1.396
 46C  C6   H6    single    0.930  0.020  1.080
 46C  C11  C10   double    1.354  0.020  1.354
 46C  C15  C10   single    1.482  0.020  1.482
 46C  C10  C3    single    1.442  0.020  1.442
 46C  C26  N12   single    1.465  0.020  1.465
 46C  C11  N12   single    1.383  0.020  1.383
 46C  N12  C13   single    1.383  0.020  1.383
 46C  C13  O16   double    1.222  0.020  1.222
 46C  C43  C15   aromatic  1.392  0.020  1.392
 46C  C15  C39   aromatic  1.396  0.020  1.396
 46C  O18  C17   double    1.208  0.020  1.208
 46C  C17  C19   single    1.501  0.020  1.501
 46C  C17  C11   single    1.518  0.020  1.518
 46C  C20  C19   single    1.517  0.020  1.517
 46C  C20  H20   single    0.970  0.020  1.090
 46C  C20  H20A  single    0.970  0.020  1.090
 46C  C20  H20B  single    0.970  0.020  1.090
 46C  C26  C27   single    1.503  0.020  1.503
 46C  C26  H26   single    0.970  0.020  1.090
 46C  C26  H26A  single    0.970  0.020  1.090
 46C  C2   C1    aromatic  1.376  0.020  1.376
 46C  C1   CL14  single    1.728  0.020  1.728
 46C  C3   C2    aromatic  1.402  0.020  1.402
 46C  C2   H2    single    0.930  0.020  1.080
 46C  C19  H19   single    0.970  0.020  1.090
 46C  C19  H19A  single    0.970  0.020  1.090
 46C  C34  C27   aromatic  1.393  0.020  1.393
 46C  C27  C30   aromatic  1.390  0.020  1.390
 46C  C30  C31   aromatic  1.385  0.020  1.385
 46C  C30  H30   single    0.930  0.020  1.080
 46C  C32  C31   aromatic  1.392  0.020  1.392
 46C  C31  H31   single    0.930  0.020  1.080
 46C  C33  C32   aromatic  1.395  0.020  1.395
 46C  C32  C49   single    1.484  0.020  1.484
 46C  C34  C33   aromatic  1.384  0.020  1.384
 46C  C33  H33   single    0.930  0.020  1.080
 46C  C34  H34   single    0.930  0.020  1.080
 46C  C40  C39   aromatic  1.386  0.020  1.386
 46C  C39  H39   single    0.930  0.020  1.080
 46C  C41  C40   aromatic  1.390  0.020  1.390
 46C  C40  H40   single    0.930  0.020  1.080
 46C  C42  C41   aromatic  1.387  0.020  1.387
 46C  C41  H41   single    0.930  0.020  1.080
 46C  C42  C43   aromatic  1.389  0.020  1.389
 46C  C42  H42   single    0.930  0.020  1.080
 46C  C43  H43   single    0.930  0.020  1.080
 46C  O50  C49   double    1.208  0.020  1.208
 46C  C49  O51   single    1.325  0.020  1.325
 46C  O51  HO51  single    0.850  0.020  0.980

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
 46C  C3    C4   C13   121.23  3.000
 46C  C3    C4   C5    120.19  3.000
 46C  C13   C4   C5    118.58  3.000
 46C  H5    C5   C6    119.51  3.000
 46C  H5    C5   C4    119.73  3.000
 46C  C6    C5   C4    120.76  3.000
 46C  H6    C6   C1    120.64  3.000
 46C  H6    C6   C5    120.73  3.000
 46C  C1    C6   C5    118.63  3.000
 46C  C11   C10  C3    118.78  3.000
 46C  C3    C10  C15   119.96  3.000
 46C  C11   C10  C15   121.22  3.000
 46C  C11   N12  C26   120.27  3.000
 46C  C11   N12  C13   122.48  3.000
 46C  C26   N12  C13   117.20  3.000
 46C  O16   C13  N12   121.44  3.000
 46C  O16   C13  C4    122.52  3.000
 46C  N12   C13  C4    116.04  3.000
 46C  C43   C15  C39   119.14  3.000
 46C  C39   C15  C10   120.08  3.000
 46C  C43   C15  C10   120.78  3.000
 46C  H20B  C20  H20A  108.10  3.000
 46C  H20B  C20  H20   107.77  3.000
 46C  H20A  C20  H20   107.77  3.000
 46C  H20B  C20  C19   111.70  3.000
 46C  H20A  C20  C19   111.62  3.000
 46C  H20   C20  C19   109.73  3.000
 46C  H26A  C26  H26   106.74  3.000
 46C  H26A  C26  C27   109.48  3.000
 46C  H26   C26  C27   111.02  3.000
 46C  H26A  C26  N12   106.80  3.000
 46C  H26   C26  N12   109.92  3.000
 46C  C27   C26  N12   112.62  3.000
 46C  CL14  C1   C2    119.19  3.000
 46C  CL14  C1   C6    118.91  3.000
 46C  C2    C1   C6    121.90  3.000
 46C  H2    C2   C3    120.41  3.000
 46C  H2    C2   C1    119.99  3.000
 46C  C3    C2   C1    119.59  3.000
 46C  C2    C3   C10   122.19  3.000
 46C  C2    C3   C4    118.91  3.000
 46C  C10   C3   C4    118.89  3.000
 46C  C17   C11  N12   117.39  3.000
 46C  C17   C11  C10   119.89  3.000
 46C  N12   C11  C10   122.54  3.000
 46C  H19A  C19  H19   104.20  3.000
 46C  H19A  C19  C20   110.76  3.000
 46C  H19   C19  C20   111.08  3.000
 46C  H19A  C19  C17   108.97  3.000
 46C  H19   C19  C17   107.54  3.000
 46C  C20   C19  C17   113.80  3.000
 46C  C34   C27  C30   119.11  3.000
 46C  C30   C27  C26   120.19  3.000
 46C  C34   C27  C26   120.70  3.000
 46C  H30   C30  C31   119.61  3.000
 46C  H30   C30  C27   119.87  3.000
 46C  C31   C30  C27   120.51  3.000
 46C  H31   C31  C32   120.02  3.000
 46C  H31   C31  C30   119.67  3.000
 46C  C32   C31  C30   120.31  3.000
 46C  C49   C32  C33   122.35  3.000
 46C  C49   C32  C31   118.31  3.000
 46C  C33   C32  C31   119.34  3.000
 46C  H33   C33  C34   118.96  3.000
 46C  H33   C33  C32   120.95  3.000
 46C  C34   C33  C32   120.09  3.000
 46C  H34   C34  C33   119.11  3.000
 46C  H34   C34  C27   120.26  3.000
 46C  C33   C34  C27   120.62  3.000
 46C  H39   C39  C40   119.90  3.000
 46C  H39   C39  C15   119.65  3.000
 46C  C40   C39  C15   120.44  3.000
 46C  H40   C40  C41   120.15  3.000
 46C  H40   C40  C39   119.76  3.000
 46C  C41   C40  C39   120.09  3.000
 46C  H41   C41  C42   120.09  3.000
 46C  H41   C41  C40   120.10  3.000
 46C  C42   C41  C40   119.80  3.000
 46C  H42   C42  C43   119.73  3.000
 46C  H42   C42  C41   120.13  3.000
 46C  C43   C42  C41   120.14  3.000
 46C  H43   C43  C42   119.76  3.000
 46C  H43   C43  C15   119.86  3.000
 46C  C42   C43  C15   120.37  3.000
 46C  O51   C49  O50   123.32  3.000
 46C  O51   C49  C32   113.03  3.000
 46C  O50   C49  C32   123.66  3.000
 46C  HO51  O51  C49   110.00  3.000
 46C  C19   C17  O18   123.39  3.000
 46C  C19   C17  C11   118.18  3.000
 46C  O18   C17  C11   118.42  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
 46C  CONST_01  C1    C2   C3   C4     0.00   0.0  0
 46C  CONST_02  C1    C6   C5   C4     0.00   0.0  0
 46C  CONST_03  C2    C3   C4   C5     0.00   0.0  0
 46C  CONST_04  C2    C1   C6   C5     0.00   0.0  0
 46C  CONST_05  C3    C4   C5   C6     0.00   0.0  0
 46C  CONST_06  C3    C2   C1   C6     0.00   0.0  0
 46C  CONST_07  C41   C42  C43  C15    0.00   0.0  0
 46C  CONST_08  C41   C40  C39  C15    0.00   0.0  0
 46C  CONST_09  C32   C33  C34  C27    0.00   0.0  0
 46C  CONST_10  C32   C31  C30  C27    0.00   0.0  0
 46C  CONST_11  C33   C34  C27  C30    0.00   0.0  0
 46C  CONST_12  C33   C32  C31  C30    0.00   0.0  0
 46C  CONST_13  C34   C27  C30  C31    0.00   0.0  0
 46C  CONST_14  C34   C33  C32  C31    0.00   0.0  0
 46C  CONST_15  C42   C43  C15  C39    0.00   0.0  0
 46C  CONST_16  C42   C41  C40  C39    0.00   0.0  0
 46C  CONST_17  C43   C15  C39  C40    0.00   0.0  0
 46C  CONST_18  C43   C42  C41  C40    0.00   0.0  0
 46C  CONST_19  C42   C43  C15  C10  180.00   0.0  0
 46C  CONST_20  C40   C39  C15  C10  180.00   0.0  0
 46C  CONST_21  C11   N12  C13  C4     0.00   0.0  0
 46C  CONST_22  CL14  C1   C6   C5   180.00   0.0  0
 46C  CONST_23  C33   C34  C27  C26  180.00   0.0  0
 46C  CONST_24  C31   C30  C27  C26  180.00   0.0  0
 46C  CONST_25  CL14  C1   C2   C3   180.00   0.0  0
 46C  CONST_26  C49   C32  C31  C30  180.00   0.0  0
 46C  CONST_27  C49   C32  C33  C34  180.00   0.0  0
 46C  CONST_28  C26   N12  C13  C4   180.00   0.0  0
 46C  CONST_29  O16   C13  N12  C11  180.00   0.0  0
 46C  CONST_30  H2    C2   C3   C4   180.00   0.0  0
 46C  CONST_31  H6    C6   C5   C4   180.00   0.0  0
 46C  CONST_32  H43   C43  C15  C10    0.00   0.0  0
 46C  CONST_33  H39   C39  C15  C10    0.00   0.0  0
 46C  CONST_34  H5    C5   C4   C13    0.00   0.0  0
 46C  CONST_35  H42   C42  C43  C15  180.00   0.0  0
 46C  CONST_36  H40   C40  C39  C15  180.00   0.0  0
 46C  CONST_37  H33   C33  C34  C27  180.00   0.0  0
 46C  CONST_38  H31   C31  C30  C27  180.00   0.0  0
 46C  CONST_39  H34   C34  C27  C30  180.00   0.0  0
 46C  CONST_40  H30   C30  C31  C32  180.00   0.0  0
 46C  CONST_41  H41   C41  C40  C39  180.00   0.0  0
 46C  CONST_42  O16   C13  N12  C26    0.00   0.0  0
 46C  CONST_43  HO51  O51  C49  C32  180.00   0.0  0
 46C  Var_01    C43   C15  C10  C3   111.12  30.0  2
 46C  Var_02    C34   C27  C26  N12  -47.08  30.0  2
 46C  Var_03    C27   C26  N12  C13  117.38  30.0  1
 46C  Var_04    O18   C17  C11  C10  110.86  30.0  2
 46C  Var_05    O50   C49  C32  C31    2.48  30.0  2
 46C  Var_06    C11   C17  C19  C20  179.06  30.0  1
 46C  Var_07    H20   C20  C19  C17  179.03  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
 46C  plan-1  C26   0.020
 46C  plan-1  C27   0.020
 46C  plan-1  C30   0.020
 46C  plan-1  C31   0.020
 46C  plan-1  C32   0.020
 46C  plan-1  C33   0.020
 46C  plan-1  C34   0.020
 46C  plan-1  C49   0.020
 46C  plan-1  H30   0.020
 46C  plan-1  H31   0.020
 46C  plan-1  H33   0.020
 46C  plan-1  H34   0.020
 46C  plan-2  C10   0.020
 46C  plan-2  C15   0.020
 46C  plan-2  C39   0.020
 46C  plan-2  C40   0.020
 46C  plan-2  C41   0.020
 46C  plan-2  C42   0.020
 46C  plan-2  C43   0.020
 46C  plan-2  H39   0.020
 46C  plan-2  H40   0.020
 46C  plan-2  H41   0.020
 46C  plan-2  H42   0.020
 46C  plan-2  H43   0.020
 46C  plan-3  C4    0.020
 46C  plan-3  C5    0.020
 46C  plan-3  C6    0.020
 46C  plan-3  C10   0.020
 46C  plan-3  N12   0.020
 46C  plan-3  C13   0.020
 46C  plan-3  C15   0.020
 46C  plan-3  C26   0.020
 46C  plan-3  C1    0.020
 46C  plan-3  C2    0.020
 46C  plan-3  C3    0.020
 46C  plan-3  C11   0.020
 46C  plan-3  CL14  0.020
 46C  plan-3  O16   0.020
 46C  plan-3  H5    0.020
 46C  plan-3  H6    0.020
 46C  plan-3  H2    0.020
 46C  plan-3  C17   0.020
 46C  plan-4  C11   0.020
 46C  plan-4  O18   0.020
 46C  plan-4  C19   0.020
 46C  plan-4  C17   0.020
 46C  plan-5  C32   0.020
 46C  plan-5  C49   0.020
 46C  plan-5  O50   0.020
 46C  plan-5  O51   0.020
 46C  plan-5  HO51  0.020

