# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:54:21 2021
#   Inital geometry file: a 87 line input string
#   Ligand name: [4-(isoquinolin-8-yl)phenyl]acetonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#CCc1ccc(cc1)c2cccc3ccncc23
#
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
 UTJ  UTJ  '[4-(isoquinolin-8-yl)phenyl]acetonitrile'  ligand  31  19  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UTJ
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
 UTJ  N1   N  N     0  -0.403   2.2894  39.3415  -25.2489
 UTJ  C4   C  CR16  0  -0.278   7.4287  37.9468  -24.9894
 UTJ  C5   C  CR6   0   0.023   6.5334  38.8007  -25.6311
 UTJ  C6   C  CR16  0  -0.285   6.6029  40.1663  -25.3575
 UTJ  C7   C  CR16  0  -0.271   7.5377  40.6617  -24.4620
 UTJ  C8   C  CR6   0   0.074   5.5672  38.2618  -26.6135
 UTJ  C10  C  CR16  0  -0.231   5.1532  37.0263  -28.6617
 UTJ  C13  C  CR16  0  -0.378   1.9038  38.2119  -27.3194
 UTJ  C15  C  CR16  0  -0.119   3.5724  39.1389  -25.3837
 UTJ  N    N  NS    0  -0.273  11.6886  40.8778  -24.0692
 UTJ  C    C  CSP   0   0.140  10.7028  40.6450  -23.5238
 UTJ  C2   C  CR6   0   0.101   8.4226  39.8038  -23.8196
 UTJ  C3   C  CR16  0  -0.270   8.3626  38.4428  -24.0928
 UTJ  C16  C  CR66  0  -0.025   4.1641  38.4741  -26.4871
 UTJ  C14  C  CR16  0  -0.079   1.4649  38.8909  -26.2198
 UTJ  C12  C  CR66  0   0.214   3.2861  37.9717  -27.4796
 UTJ  C11  C  CR16  0  -0.318   3.8074  37.2460  -28.5733
 UTJ  C9   C  CR16  0  -0.313   6.0300  37.5347  -27.6835
 UTJ  H1   H  HCR6  0   0.261   7.3876  36.8821  -25.1824
 UTJ  H2   H  HCR6  0   0.269   5.9330  40.8539  -25.8584
 UTJ  H3   H  HCR6  0   0.264   7.5753  41.7260  -24.2648
 UTJ  H4   H  HCR6  0   0.269   5.5601  36.4684  -29.4946
 UTJ  H5   H  HCR6  0   0.269   1.2010  37.8537  -28.0606
 UTJ  H6   H  HCR6  0   0.266   4.2007  39.5011  -24.5772
 UTJ  H7   H  HCH2  0   0.332   9.0939  41.2594  -22.3704
 UTJ  H8   H  HCH2  0   0.333   9.6534  39.6272  -22.0539
 UTJ  H9   H  HCR6  0   0.264   9.0435  37.7603  -23.5990
 UTJ  H10  H  HCR6  0   0.266   0.4090  39.0868  -26.0772
 UTJ  H11  H  HCR6  0   0.263   3.1324  36.8659  -29.3297
 UTJ  H12  H  HCR6  0   0.264   7.0939  37.3675  -27.7948
 UTJ  C1   C  CH2   0  -0.630   9.4469  40.3447  -22.8499

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
 UTJ  C10  C11  aromatic  1.367  0.020  1.367
 UTJ  C10  C9   aromatic  1.409  0.020  1.409
 UTJ  C11  C12  aromatic  1.412  0.020  1.412
 UTJ  C9   C8   aromatic  1.374  0.020  1.374
 UTJ  C12  C13  aromatic  1.412  0.020  1.412
 UTJ  C12  C16  aromatic  1.417  0.020  1.417
 UTJ  C13  C14  aromatic  1.365  0.020  1.365
 UTJ  C8   C16  aromatic  1.425  0.020  1.425
 UTJ  C8   C5   single    1.480  0.020  1.480
 UTJ  C16  C15  aromatic  1.418  0.020  1.418
 UTJ  C14  N1   aromatic  1.351  0.020  1.351
 UTJ  C5   C6   aromatic  1.394  0.020  1.394
 UTJ  C5   C4   aromatic  1.394  0.020  1.394
 UTJ  C15  N1   aromatic  1.306  0.020  1.306
 UTJ  C6   C7   aromatic  1.386  0.020  1.386
 UTJ  C4   C3   aromatic  1.386  0.020  1.386
 UTJ  C7   C2   aromatic  1.390  0.020  1.390
 UTJ  C3   C2   aromatic  1.389  0.020  1.389
 UTJ  C2   C1   single    1.511  0.020  1.511
 UTJ  N    C    triple    1.150  0.020  1.150
 UTJ  C    C1   single    1.457  0.020  1.457
 UTJ  C4   H1   single    0.930  0.020  1.080
 UTJ  C6   H2   single    0.930  0.020  1.080
 UTJ  C7   H3   single    0.930  0.020  1.080
 UTJ  C10  H4   single    0.930  0.020  1.080
 UTJ  C13  H5   single    0.930  0.020  1.080
 UTJ  C15  H6   single    0.930  0.020  1.080
 UTJ  C1   H7   single    0.970  0.020  1.090
 UTJ  C1   H8   single    0.970  0.020  1.090
 UTJ  C3   H9   single    0.930  0.020  1.080
 UTJ  C14  H10  single    0.930  0.020  1.080
 UTJ  C11  H11  single    0.930  0.020  1.080
 UTJ  C9   H12  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
 UTJ  C14  N1   C15  118.26  3.000
 UTJ  H1   C4   C3   119.51  3.000
 UTJ  H1   C4   C5   119.73  3.000
 UTJ  C3   C4   C5   120.75  3.000
 UTJ  C8   C5   C6   121.30  3.000
 UTJ  C6   C5   C4   118.53  3.000
 UTJ  C8   C5   C4   120.13  3.000
 UTJ  H2   C6   C7   119.29  3.000
 UTJ  H2   C6   C5   120.01  3.000
 UTJ  C7   C6   C5   120.69  3.000
 UTJ  H3   C7   C2   120.02  3.000
 UTJ  H3   C7   C6   119.48  3.000
 UTJ  C2   C7   C6   120.49  3.000
 UTJ  C9   C8   C16  118.67  3.000
 UTJ  C16  C8   C5   122.00  3.000
 UTJ  C9   C8   C5   119.33  3.000
 UTJ  H4   C10  C9   119.12  3.000
 UTJ  H4   C10  C11  120.20  3.000
 UTJ  C9   C10  C11  120.67  3.000
 UTJ  H5   C13  C12  120.10  3.000
 UTJ  H5   C13  C14  120.50  3.000
 UTJ  C12  C13  C14  119.39  3.000
 UTJ  H6   C15  C16  119.58  3.000
 UTJ  H6   C15  N1   116.14  3.000
 UTJ  C16  C15  N1   124.28  3.000
 UTJ  C1   C    N    180.00  3.000
 UTJ  C3   C2   C1   120.41  3.000
 UTJ  C1   C2   C7   120.49  3.000
 UTJ  C3   C2   C7   119.10  3.000
 UTJ  H9   C3   C2   120.03  3.000
 UTJ  H9   C3   C4   119.53  3.000
 UTJ  C2   C3   C4   120.44  3.000
 UTJ  C12  C16  C15  116.92  3.000
 UTJ  C15  C16  C8   123.37  3.000
 UTJ  C12  C16  C8   119.68  3.000
 UTJ  H10  C14  C13  120.63  3.000
 UTJ  H10  C14  N1   116.09  3.000
 UTJ  C13  C14  N1   123.28  3.000
 UTJ  C11  C12  C16  119.73  3.000
 UTJ  C16  C12  C13  117.82  3.000
 UTJ  C11  C12  C13  122.45  3.000
 UTJ  H11  C11  C12  119.43  3.000
 UTJ  H11  C11  C10  120.82  3.000
 UTJ  C12  C11  C10  119.75  3.000
 UTJ  H12  C9   C10  118.98  3.000
 UTJ  H12  C9   C8   119.52  3.000
 UTJ  C10  C9   C8   121.47  3.000
 UTJ  H8   C1   H7   106.96  3.000
 UTJ  H8   C1   C2   111.17  3.000
 UTJ  H7   C1   C2   111.27  3.000
 UTJ  H8   C1   C    108.05  3.000
 UTJ  H7   C1   C    108.02  3.000
 UTJ  C2   C1   C    111.19  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
 UTJ  CONST_01  C12  C13  C14  N1     0.00   0.0  0
 UTJ  CONST_02  C12  C16  C15  N1     0.00   0.0  0
 UTJ  CONST_03  C8   C16  C15  N1   180.00   0.0  0
 UTJ  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 UTJ  CONST_07  C7   C2   C3   C4     0.00   0.0  0
 UTJ  CONST_08  C10  C9   C8   C5   180.00   0.0  0
 UTJ  CONST_09  C12  C16  C8   C5   180.00   0.0  0
 UTJ  CONST_10  C15  C16  C8   C5     0.00   0.0  0
 UTJ  CONST_11  C2   C7   C6   C5     0.00   0.0  0
 UTJ  CONST_12  C2   C3   C4   C5     0.00   0.0  0
 UTJ  CONST_15  C3   C4   C5   C6     0.00   0.0  0
 UTJ  CONST_16  C3   C2   C7   C6     0.00   0.0  0
 UTJ  CONST_17  C8   C5   C6   C7   180.00   0.0  0
 UTJ  CONST_18  C11  C10  C9   C8     0.00   0.0  0
 UTJ  CONST_19  C11  C12  C16  C8     0.00   0.0  0
 UTJ  CONST_20  C13  C12  C16  C8   180.00   0.0  0
 UTJ  CONST_21  C3   C4   C5   C8   180.00   0.0  0
 UTJ  CONST_22  C13  C12  C11  C10  180.00   0.0  0
 UTJ  CONST_23  C16  C12  C11  C10    0.00   0.0  0
 UTJ  CONST_24  C16  C8   C9   C10    0.00   0.0  0
 UTJ  CONST_25  C15  C16  C12  C13    0.00   0.0  0
 UTJ  CONST_26  C15  N1   C14  C13    0.00   0.0  0
 UTJ  CONST_27  C11  C12  C16  C15  180.00   0.0  0
 UTJ  CONST_28  C9   C8   C16  C15  180.00   0.0  0
 UTJ  CONST_29  C14  C13  C12  C16    0.00   0.0  0
 UTJ  CONST_30  C14  N1   C15  C16    0.00   0.0  0
 UTJ  CONST_31  C11  C12  C13  C14  180.00   0.0  0
 UTJ  CONST_32  C9   C10  C11  C12    0.00   0.0  0
 UTJ  CONST_33  C9   C8   C16  C12    0.00   0.0  0
 UTJ  CONST_34  C1   C2   C3   C4   180.00   0.0  0
 UTJ  CONST_35  C1   C2   C7   C6   180.00   0.0  0
 UTJ  CONST_36  H5   C13  C14  N1   180.00   0.0  0
 UTJ  CONST_37  H2   C6   C5   C4   180.00   0.0  0
 UTJ  CONST_38  H12  C9   C8   C5     0.00   0.0  0
 UTJ  CONST_39  H3   C7   C6   C5   180.00   0.0  0
 UTJ  CONST_40  H9   C3   C4   C5   180.00   0.0  0
 UTJ  CONST_41  H1   C4   C5   C6   180.00   0.0  0
 UTJ  CONST_42  H4   C10  C9   C8   180.00   0.0  0
 UTJ  CONST_43  H6   C15  C16  C8     0.00   0.0  0
 UTJ  CONST_44  H11  C11  C12  C13    0.00   0.0  0
 UTJ  CONST_45  H10  C14  N1   C15  180.00   0.0  0
 UTJ  Var_01    C    C1   C2   C7   -91.75  30.0  2
 UTJ  Var_02    C2   C1   C    N      1.23  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
 UTJ  plan-1  C4   0.020
 UTJ  plan-1  C5   0.020
 UTJ  plan-1  C6   0.020
 UTJ  plan-1  C7   0.020
 UTJ  plan-1  C8   0.020
 UTJ  plan-1  C2   0.020
 UTJ  plan-1  C3   0.020
 UTJ  plan-1  H1   0.020
 UTJ  plan-1  H2   0.020
 UTJ  plan-1  H3   0.020
 UTJ  plan-1  H9   0.020
 UTJ  plan-1  C1   0.020
 UTJ  plan-2  N1   0.020
 UTJ  plan-2  C5   0.020
 UTJ  plan-2  C8   0.020
 UTJ  plan-2  C10  0.020
 UTJ  plan-2  C13  0.020
 UTJ  plan-2  C15  0.020
 UTJ  plan-2  C16  0.020
 UTJ  plan-2  C14  0.020
 UTJ  plan-2  C12  0.020
 UTJ  plan-2  C11  0.020
 UTJ  plan-2  C9   0.020
 UTJ  plan-2  H4   0.020
 UTJ  plan-2  H5   0.020
 UTJ  plan-2  H6   0.020
 UTJ  plan-2  H10  0.020
 UTJ  plan-2  H11  0.020
 UTJ  plan-2  H12  0.020

