# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:41:47 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: [(isoquinolin-1-ylamino)methanediyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(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
 IMB  IMB  '[(isoquinolin-1-ylamino)methanediyl]bis(phosphonic acid)'  ligand  32  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IMB
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
 IMB  N1   N  N     0  -0.485  -0.9511   1.4295  -1.0990
 IMB  C2   C  CR6   0   0.531  -0.1034   0.4392  -1.2008
 IMB  C3   C  CR66  0  -0.041   0.3040  -0.1095  -2.4677
 IMB  C4   C  CR66  0   0.207  -0.2543   0.4743  -3.6280
 IMB  C5   C  CR16  0  -0.428  -1.1647   1.5506  -3.4790
 IMB  C6   C  CR16  0  -0.062  -1.4662   1.9731  -2.2216
 IMB  C9   C  CR16  0  -0.305   1.2087  -1.1816  -2.6050
 IMB  C10  C  CR16  0  -0.254   1.5458  -1.6579  -3.8457
 IMB  C11  C  CR16  0  -0.245   0.9908  -1.0777  -4.9998
 IMB  C12  C  CR16  0  -0.310   0.1106  -0.0336  -4.8934
 IMB  N17  N  NH1   0  -0.701   0.4287  -0.0597  -0.0472
 IMB  C18  C  CH1   0  -0.668  -0.0689   0.3177   1.2447
 IMB  P20  P  P     0   1.405   1.3785   0.5796   2.3276
 IMB  P21  P  P     0   1.371  -1.3201  -0.8906   1.8225
 IMB  O23  O  O     0  -0.687  -2.2990  -1.2837   0.7868
 IMB  O25  O  OH1   0  -0.739  -0.3636  -2.0533   2.3717
 IMB  O26  O  OH1   0  -0.740  -2.0658  -0.2333   3.0773
 IMB  O28  O  OH1   0  -0.754   0.6378   0.7621   3.7396
 IMB  O30  O  O     0  -0.688   2.4232  -0.4602   2.2359
 IMB  O31  O  OH1   0  -0.731   1.9851   2.0005   1.9148
 IMB  H5   H  HCR6  0   0.258  -1.6086   2.0202  -4.3464
 IMB  H6   H  HCR6  0   0.258  -2.1591   2.7920  -2.0671
 IMB  H9   H  HCR6  0   0.250   1.6551  -1.6526  -1.7387
 IMB  H10  H  HCR6  0   0.267   2.2393  -2.4828  -3.9356
 IMB  H11  H  HCR6  0   0.266   1.2598  -1.4615  -5.9752
 IMB  H12  H  HCR6  0   0.261  -0.3183   0.4142  -5.7812
 IMB  H17  H  HNH1  0   0.411   0.9984  -0.8878  -0.0892
 IMB  H18  H  HCH1  0   0.357  -0.6023   1.2678   1.1383
 IMB  H25  H  HOH1  0   0.500  -0.8135  -2.8889   2.5621
 IMB  H26  H  HOH1  0   0.492  -1.4869   0.0618   3.7949
 IMB  H28  H  HOH1  0   0.509   1.2109   0.7259   4.5198
 IMB  H31  H  HOH1  0   0.497   1.4043   2.7653   2.0241

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
 IMB  N1   C2   aromatic  1.307  0.020  1.307
 IMB  N1   C6   aromatic  1.349  0.020  1.349
 IMB  C2   C3   aromatic  1.439  0.020  1.439
 IMB  C2   N17  single    1.365  0.020  1.365
 IMB  C3   C4   aromatic  1.414  0.020  1.414
 IMB  C3   C9   aromatic  1.410  0.020  1.410
 IMB  C4   C5   aromatic  1.418  0.020  1.418
 IMB  C4   C12  aromatic  1.412  0.020  1.412
 IMB  C5   C6   aromatic  1.360  0.020  1.360
 IMB  C5   H5   single    0.930  0.020  1.080
 IMB  C6   H6   single    0.930  0.020  1.080
 IMB  C9   C10  aromatic  1.371  0.020  1.371
 IMB  C9   H9   single    0.930  0.020  1.080
 IMB  C10  C11  aromatic  1.406  0.020  1.406
 IMB  C10  H10  single    0.930  0.020  1.080
 IMB  C11  C12  aromatic  1.370  0.020  1.370
 IMB  C11  H11  single    0.930  0.020  1.080
 IMB  C12  H12  single    0.930  0.020  1.080
 IMB  N17  C18  single    1.435  0.020  1.435
 IMB  N17  H17  single    0.860  0.020  1.020
 IMB  C18  P20  single    1.827  0.020  1.827
 IMB  C18  P21  single    1.833  0.020  1.833
 IMB  C18  H18  single    0.970  0.020  1.090
 IMB  P20  O28  single    1.605  0.020  1.605
 IMB  P20  O30  double    1.477  0.020  1.477
 IMB  P20  O31  single    1.599  0.020  1.599
 IMB  P21  O23  double    1.478  0.020  1.478
 IMB  P21  O25  single    1.603  0.020  1.603
 IMB  P21  O26  single    1.601  0.020  1.601
 IMB  O25  H25  single    0.850  0.020  0.980
 IMB  O26  H26  single    0.850  0.020  0.980
 IMB  O28  H28  single    0.850  0.020  0.980
 IMB  O31  H31  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
 IMB  C6   N1   C2   119.20  3.000
 IMB  N17  C2   C3   119.61  3.000
 IMB  N17  C2   N1   117.63  3.000
 IMB  C3   C2   N1   122.73  3.000
 IMB  C9   C3   C4   119.19  3.000
 IMB  C9   C3   C2   123.87  3.000
 IMB  C4   C3   C2   116.94  3.000
 IMB  C12  C4   C5   122.24  3.000
 IMB  C12  C4   C3   119.02  3.000
 IMB  C5   C4   C3   118.74  3.000
 IMB  H5   C5   C6   121.03  3.000
 IMB  H5   C5   C4   120.59  3.000
 IMB  C6   C5   C4   118.38  3.000
 IMB  H6   C6   C5   120.54  3.000
 IMB  H6   C6   N1   115.46  3.000
 IMB  C5   C6   N1   124.00  3.000
 IMB  H9   C9   C10  118.15  3.000
 IMB  H9   C9   C3   121.18  3.000
 IMB  C10  C9   C3   120.67  3.000
 IMB  H10  C10  C11  119.98  3.000
 IMB  H10  C10  C9   119.86  3.000
 IMB  C11  C10  C9   120.16  3.000
 IMB  H11  C11  C12  120.01  3.000
 IMB  H11  C11  C10  119.69  3.000
 IMB  C12  C11  C10  120.30  3.000
 IMB  H12  C12  C11  120.41  3.000
 IMB  H12  C12  C4   118.93  3.000
 IMB  C11  C12  C4   120.67  3.000
 IMB  H17  N17  C18  116.77  3.000
 IMB  H17  N17  C2   119.11  3.000
 IMB  C18  N17  C2   121.98  3.000
 IMB  H18  C18  P21  105.67  3.000
 IMB  H18  C18  P20  108.62  3.000
 IMB  P21  C18  P20  116.65  3.000
 IMB  H18  C18  N17  108.05  3.000
 IMB  P21  C18  N17  110.31  3.000
 IMB  P20  C18  N17  107.26  3.000
 IMB  O31  P20  O30  109.95  3.000
 IMB  O31  P20  O28  107.52  3.000
 IMB  O30  P20  O28  117.46  3.000
 IMB  O31  P20  C18  105.96  3.000
 IMB  O30  P20  C18  115.01  3.000
 IMB  O28  P20  C18   99.91  3.000
 IMB  O26  P21  O25  107.90  3.000
 IMB  O26  P21  O23  110.48  3.000
 IMB  O25  P21  O23  116.26  3.000
 IMB  O26  P21  C18  107.12  3.000
 IMB  O25  P21  C18  100.31  3.000
 IMB  O23  P21  C18  113.98  3.000
 IMB  H25  O25  P21  114.60  3.000
 IMB  H26  O26  P21  115.32  3.000
 IMB  H28  O28  P20  115.55  3.000
 IMB  H31  O31  P20  116.49  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
 IMB  CONST_01  C4   C3   C2   N1      0.00   0.0  0
 IMB  CONST_02  C9   C3   C2   N1    180.00   0.0  0
 IMB  CONST_03  C4   C5   C6   N1      0.00   0.0  0
 IMB  CONST_04  C5   C6   N1   C2      0.00   0.0  0
 IMB  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 IMB  CONST_06  C12  C4   C3   C2    180.00   0.0  0
 IMB  CONST_07  C10  C9   C3   C2    180.00   0.0  0
 IMB  CONST_08  C6   N1   C2   C3      0.00   0.0  0
 IMB  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 IMB  CONST_10  C11  C12  C4   C3      0.00   0.0  0
 IMB  CONST_11  C11  C10  C9   C3      0.00   0.0  0
 IMB  CONST_12  C10  C9   C3   C4      0.00   0.0  0
 IMB  CONST_13  C10  C11  C12  C4      0.00   0.0  0
 IMB  CONST_14  C9   C3   C4   C5    180.00   0.0  0
 IMB  CONST_15  C11  C12  C4   C5    180.00   0.0  0
 IMB  CONST_16  C12  C4   C5   C6    180.00   0.0  0
 IMB  CONST_17  C12  C4   C3   C9      0.00   0.0  0
 IMB  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 IMB  CONST_19  N17  C2   C3   C4    180.00   0.0  0
 IMB  CONST_20  N17  C2   N1   C6    180.00   0.0  0
 IMB  CONST_21  N17  C2   C3   C9      0.00   0.0  0
 IMB  CONST_22  H5   C5   C6   N1    180.00   0.0  0
 IMB  CONST_23  H6   C6   N1   C2    180.00   0.0  0
 IMB  CONST_24  H9   C9   C3   C2      0.00   0.0  0
 IMB  CONST_25  H12  C12  C4   C3    180.00   0.0  0
 IMB  CONST_26  H10  C10  C9   C3    180.00   0.0  0
 IMB  CONST_27  H11  C11  C12  C4    180.00   0.0  0
 IMB  CONST_28  C18  N17  C2   N1      0.00   0.0  0
 IMB  CONST_29  C18  N17  C2   C3    180.00   0.0  0
 IMB  CONST_30  H17  N17  C2   N1    180.00   0.0  0
 IMB  Var_01    P20  C18  N17  C2   -137.85  30.0  3
 IMB  Var_02    O28  P20  C18  N17  -171.75  30.0  3
 IMB  Var_03    O23  P21  C18  N17   -44.40  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
 IMB  plan-1  N1   0.020
 IMB  plan-1  C2   0.020
 IMB  plan-1  C3   0.020
 IMB  plan-1  C4   0.020
 IMB  plan-1  C5   0.020
 IMB  plan-1  C6   0.020
 IMB  plan-1  C9   0.020
 IMB  plan-1  C10  0.020
 IMB  plan-1  C11  0.020
 IMB  plan-1  C12  0.020
 IMB  plan-1  N17  0.020
 IMB  plan-1  H5   0.020
 IMB  plan-1  H6   0.020
 IMB  plan-1  H9   0.020
 IMB  plan-1  H10  0.020
 IMB  plan-1  H11  0.020
 IMB  plan-1  H12  0.020
 IMB  plan-2  C2   0.020
 IMB  plan-2  N17  0.020
 IMB  plan-2  C18  0.020
 IMB  plan-2  H17  0.020

