# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:26:22 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc2cc(ccc12)c3cccc(c3)B(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
 CWV  CWV  '[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid'  ligand  33  20  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CWV
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
 CWV  B14   B  B     0   0.515  -4.7032   0.9159  -0.5071
 CWV  C02   C  CR6   0   0.418   4.2838   0.9417  -0.0142
 CWV  C04   C  CR16  0  -0.073   4.8193  -1.1729  -0.7248
 CWV  C05   C  CR16  0  -0.425   3.5368  -1.6282  -0.6714
 CWV  C06   C  CR66  0   0.237   2.5229  -0.7271  -0.2609
 CWV  C07   C  CR16  0  -0.393   1.1668  -1.1043  -0.1879
 CWV  C08   C  CR6   0   0.102   0.1904  -0.2117   0.1927
 CWV  C09   C  CR6   0   0.121  -1.2271  -0.6197   0.2628
 CWV  C10   C  CR16  0  -0.327  -1.5809  -1.8993   0.6942
 CWV  C11   C  CR16  0  -0.216  -2.9121  -2.2802   0.7483
 CWV  C12   C  CR16  0  -0.339  -3.9064  -1.3910   0.3669
 CWV  C13   C  CR6   0  -0.074  -3.5896  -0.1016  -0.0668
 CWV  C17   C  CR16  0  -0.391  -2.2427   0.2622  -0.1046
 CWV  C18   C  CR16  0  -0.311   0.5697   1.1131   0.5098
 CWV  C19   C  CR16  0  -0.283   1.8802   1.5045   0.4475
 CWV  C20   C  CR66  0  -0.059   2.8886   0.5967   0.0687
 CWV  N03   N  N     0  -0.468   5.1982   0.0801  -0.3999
 CWV  O15   O  OH1   0  -0.629  -4.3856   2.2360  -0.5327
 CWV  O16   O  OH1   0  -0.629  -5.9621   0.5316  -0.8559
 CWV  H041  H  HCR6  0   0.254   5.6204  -1.8330  -1.0385
 CWV  H051  H  HCR6  0   0.254   3.2935  -2.6481  -0.9369
 CWV  H071  H  HCR6  0   0.256   0.9014  -2.1169  -0.4679
 CWV  H101  H  HCR6  0   0.259  -0.8134  -2.5963   1.0079
 CWV  H111  H  HCR6  0   0.260  -3.1747  -3.2707   1.0960
 CWV  H121  H  HCR6  0   0.244  -4.9389  -1.7165   0.4302
 CWV  H171  H  HCR6  0   0.254  -1.9729   1.2508  -0.4559
 CWV  H181  H  HCR6  0   0.261  -0.1813   1.8273   0.8220
 CWV  H191  H  HCR6  0   0.252   2.1197   2.5291   0.7000
 CWV  H011  H  HNH2  0   0.400   4.1479   2.7893   0.8696
 CWV  H012  H  HNH2  0   0.390   5.6921   2.3314   0.3617
 CWV  H151  H  HOH1  0   0.486  -5.1020   2.8039  -0.8356
 CWV  H161  H  HOH1  0   0.483  -6.0999  -0.4192  -0.8765
 CWV  N01   N  NH2   0  -0.831   4.6979   2.2038   0.2659

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
 CWV  C04  N03   aromatic  1.349  0.020  1.349
 CWV  C04  C05   aromatic  1.362  0.020  1.362
 CWV  N03  C02   aromatic  1.314  0.020  1.314
 CWV  C05  C06   aromatic  1.417  0.020  1.417
 CWV  C02  N01   single    1.357  0.020  1.357
 CWV  C02  C20   aromatic  1.440  0.020  1.440
 CWV  C06  C20   aromatic  1.412  0.020  1.412
 CWV  C06  C07   aromatic  1.409  0.020  1.409
 CWV  C20  C19   aromatic  1.409  0.020  1.409
 CWV  C07  C08   aromatic  1.377  0.020  1.377
 CWV  C19  C18   aromatic  1.369  0.020  1.369
 CWV  C08  C18   aromatic  1.414  0.020  1.414
 CWV  C08  C09   single    1.477  0.020  1.477
 CWV  C10  C11   aromatic  1.386  0.020  1.386
 CWV  C10  C09   aromatic  1.396  0.020  1.396
 CWV  C11  C12   aromatic  1.387  0.020  1.387
 CWV  C09  C17   aromatic  1.394  0.020  1.394
 CWV  C12  C13   aromatic  1.397  0.020  1.397
 CWV  C17  C13   aromatic  1.396  0.020  1.396
 CWV  C13  B14   single    1.571  0.020  1.571
 CWV  B14  O16   single    1.362  0.020  1.362
 CWV  B14  O15   single    1.358  0.020  1.358
 CWV  C04  H041  single    0.930  0.020  1.080
 CWV  C05  H051  single    0.930  0.020  1.080
 CWV  C07  H071  single    0.930  0.020  1.080
 CWV  C10  H101  single    0.930  0.020  1.080
 CWV  C11  H111  single    0.930  0.020  1.080
 CWV  C12  H121  single    0.930  0.020  1.080
 CWV  C17  H171  single    0.930  0.020  1.080
 CWV  C18  H181  single    0.930  0.020  1.080
 CWV  C19  H191  single    0.930  0.020  1.080
 CWV  N01  H011  single    0.890  0.020  1.040
 CWV  N01  H012  single    0.890  0.020  1.040
 CWV  O15  H151  single    0.850  0.020  0.980
 CWV  O16  H161  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
 CWV  O16   B14  O15   119.06  3.000
 CWV  O15   B14  C13   117.97  3.000
 CWV  O16   B14  C13   122.97  3.000
 CWV  N03   C02  N01   117.25  3.000
 CWV  N01   C02  C20   120.43  3.000
 CWV  N03   C02  C20   122.28  3.000
 CWV  H041  C04  N03   115.32  3.000
 CWV  H041  C04  C05   120.23  3.000
 CWV  N03   C04  C05   124.45  3.000
 CWV  H051  C05  C06   120.64  3.000
 CWV  H051  C05  C04   121.16  3.000
 CWV  C06   C05  C04   118.20  3.000
 CWV  C20   C06  C07   119.20  3.000
 CWV  C07   C06  C05   122.23  3.000
 CWV  C20   C06  C05   118.57  3.000
 CWV  H071  C07  C08   120.24  3.000
 CWV  H071  C07  C06   118.18  3.000
 CWV  C08   C07  C06   121.55  3.000
 CWV  C18   C08  C09   120.38  3.000
 CWV  C09   C08  C07   120.98  3.000
 CWV  C18   C08  C07   118.64  3.000
 CWV  C17   C09  C10   118.47  3.000
 CWV  C17   C09  C08   120.79  3.000
 CWV  C10   C09  C08   120.74  3.000
 CWV  H101  C10  C11   119.51  3.000
 CWV  H101  C10  C09   119.99  3.000
 CWV  C11   C10  C09   120.50  3.000
 CWV  H111  C11  C12   120.07  3.000
 CWV  H111  C11  C10   119.82  3.000
 CWV  C12   C11  C10   120.11  3.000
 CWV  H121  C12  C13   120.74  3.000
 CWV  H121  C12  C11   118.29  3.000
 CWV  C13   C12  C11   120.96  3.000
 CWV  C17   C13  C12   117.90  3.000
 CWV  C17   C13  B14   120.50  3.000
 CWV  C12   C13  B14   121.60  3.000
 CWV  H171  C17  C13   119.14  3.000
 CWV  H171  C17  C09   118.77  3.000
 CWV  C13   C17  C09   122.07  3.000
 CWV  H181  C18  C19   119.25  3.000
 CWV  H181  C18  C08   119.78  3.000
 CWV  C19   C18  C08   120.96  3.000
 CWV  H191  C19  C20   120.96  3.000
 CWV  H191  C19  C18   118.16  3.000
 CWV  C20   C19  C18   120.88  3.000
 CWV  C19   C20  C06   118.78  3.000
 CWV  C19   C20  C02   123.70  3.000
 CWV  C06   C20  C02   117.52  3.000
 CWV  C04   N03  C02   118.97  3.000
 CWV  H151  O15  B14   113.90  3.000
 CWV  H161  O16  B14   114.66  3.000
 CWV  H012  N01  H011  114.17  3.000
 CWV  H012  N01  C02   116.02  3.000
 CWV  H011  N01  C02   119.91  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
 CWV  CONST_01  C05   C04  N03  C02    0.00   0.0  0
 CWV  CONST_02  C05   C06  C20  C02    0.00   0.0  0
 CWV  CONST_03  C07   C06  C20  C02  180.00   0.0  0
 CWV  CONST_04  C18   C19  C20  C02  180.00   0.0  0
 CWV  CONST_05  C20   C02  N03  C04    0.00   0.0  0
 CWV  CONST_06  C20   C06  C05  C04    0.00   0.0  0
 CWV  CONST_07  C07   C06  C05  C04  180.00   0.0  0
 CWV  CONST_08  C19   C20  C06  C05  180.00   0.0  0
 CWV  CONST_09  C08   C07  C06  C05  180.00   0.0  0
 CWV  CONST_10  N03   C04  C05  C06    0.00   0.0  0
 CWV  CONST_11  N03   C02  C20  C06    0.00   0.0  0
 CWV  CONST_12  C18   C19  C20  C06    0.00   0.0  0
 CWV  CONST_13  C18   C08  C07  C06    0.00   0.0  0
 CWV  CONST_14  C09   C08  C07  C06  180.00   0.0  0
 CWV  CONST_15  C19   C20  C06  C07    0.00   0.0  0
 CWV  CONST_16  C19   C18  C08  C07    0.00   0.0  0
 CWV  CONST_19  C20   C06  C07  C08    0.00   0.0  0
 CWV  CONST_20  C20   C19  C18  C08    0.00   0.0  0
 CWV  CONST_21  C11   C10  C09  C08  180.00   0.0  0
 CWV  CONST_22  C13   C17  C09  C08  180.00   0.0  0
 CWV  CONST_23  C19   C18  C08  C09  180.00   0.0  0
 CWV  CONST_24  C12   C11  C10  C09    0.00   0.0  0
 CWV  CONST_25  C12   C13  C17  C09    0.00   0.0  0
 CWV  CONST_26  C13   C12  C11  C10    0.00   0.0  0
 CWV  CONST_28  C13   C17  C09  C10    0.00   0.0  0
 CWV  CONST_29  C17   C09  C10  C11    0.00   0.0  0
 CWV  CONST_30  C17   C13  C12  C11    0.00   0.0  0
 CWV  CONST_32  N03   C02  C20  C19  180.00   0.0  0
 CWV  CONST_33  C11   C12  C13  B14  180.00   0.0  0
 CWV  CONST_34  C09   C17  C13  B14  180.00   0.0  0
 CWV  CONST_35  N01   C02  N03  C04  180.00   0.0  0
 CWV  CONST_36  N01   C02  C20  C06  180.00   0.0  0
 CWV  CONST_37  N01   C02  C20  C19    0.00   0.0  0
 CWV  CONST_38  H041  C04  N03  C02  180.00   0.0  0
 CWV  CONST_39  H191  C19  C20  C02    0.00   0.0  0
 CWV  CONST_40  H071  C07  C06  C05    0.00   0.0  0
 CWV  CONST_41  H051  C05  C06  C07    0.00   0.0  0
 CWV  CONST_42  H181  C18  C08  C07  180.00   0.0  0
 CWV  CONST_43  H101  C10  C09  C08    0.00   0.0  0
 CWV  CONST_44  H171  C17  C09  C08    0.00   0.0  0
 CWV  CONST_45  H111  C11  C10  C09  180.00   0.0  0
 CWV  CONST_46  H121  C12  C11  C10  180.00   0.0  0
 CWV  CONST_48  H012  N01  C02  C20  180.00   0.0  0
 CWV  Var_01    O16   B14  C13  C12  -18.95  30.0  2

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
 CWV  plan-1  B14   0.020
 CWV  plan-1  C08   0.020
 CWV  plan-1  C09   0.020
 CWV  plan-1  C10   0.020
 CWV  plan-1  C11   0.020
 CWV  plan-1  C12   0.020
 CWV  plan-1  C13   0.020
 CWV  plan-1  C17   0.020
 CWV  plan-1  H101  0.020
 CWV  plan-1  H111  0.020
 CWV  plan-1  H121  0.020
 CWV  plan-1  H171  0.020
 CWV  plan-2  C02   0.020
 CWV  plan-2  C04   0.020
 CWV  plan-2  C05   0.020
 CWV  plan-2  C06   0.020
 CWV  plan-2  C07   0.020
 CWV  plan-2  C08   0.020
 CWV  plan-2  C09   0.020
 CWV  plan-2  C18   0.020
 CWV  plan-2  C19   0.020
 CWV  plan-2  C20   0.020
 CWV  plan-2  N03   0.020
 CWV  plan-2  H041  0.020
 CWV  plan-2  H051  0.020
 CWV  plan-2  H071  0.020
 CWV  plan-2  H181  0.020
 CWV  plan-2  H191  0.020
 CWV  plan-2  N01   0.020
 CWV  plan-3  C02   0.020
 CWV  plan-3  H011  0.020
 CWV  plan-3  H012  0.020
 CWV  plan-3  N01   0.020

