# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:25:32 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 5-aminoisoquinolin-1(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2C(=O)N=CCc12
#
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
 32X  32X  5-aminoisoquinolin-1(4H)-one  ligand  20  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_32X
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
 32X  C10  C  CR16  0   0.016   1.7286   1.7621   0.0784
 32X  C11  C  C     0  -0.614   0.2508   1.8359   0.0713
 32X  C12  C  CR66  0   0.089  -0.4175   0.5076   0.0398
 32X  C02  C  CR6   0   0.278  -1.8196   0.4146   0.0691
 32X  C03  C  CR16  0  -0.317  -2.4010  -0.8536   0.0645
 32X  C04  C  CR16  0  -0.249  -1.6185  -1.9996   0.0323
 32X  C05  C  CR16  0  -0.312  -0.2402  -1.9116  -0.0061
 32X  C06  C  CR66  0  -0.112   0.3557  -0.6495  -0.0009
 32X  C07  C  CR6   0   0.447   1.8317  -0.5442  -0.0348
 32X  O08  O  O     0  -0.404   2.5412  -1.5232  -0.1156
 32X  N09  N  N     0  -0.415   2.4499   0.7146   0.0307
 32X  H1   H  HCR6  0   0.284   2.2494   2.7160   0.1272
 32X  H2   H  H     0   0.307  -0.0580   2.4215   0.9468
 32X  H3   H  H     0   0.305  -0.0333   2.4616  -0.7858
 32X  H4   H  HNH2  0   0.388  -2.2397   2.3778  -0.2913
 32X  H5   H  HNH2  0   0.385  -3.5713   1.4190  -0.0360
 32X  H6   H  HCR6  0   0.267  -3.4809  -0.9405   0.0866
 32X  H7   H  HCR6  0   0.260  -2.0999  -2.9688   0.0305
 32X  H8   H  HCR6  0   0.256   0.3694  -2.8037  -0.0374
 32X  N01  N  NH2   0  -0.858  -2.5927   1.5510   0.1648

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
 32X  N01  C02  single    1.378  0.020  1.378
 32X  C03  C02  aromatic  1.395  0.020  1.395
 32X  C03  C04  aromatic  1.388  0.020  1.388
 32X  C02  C12  aromatic  1.405  0.020  1.405
 32X  C04  C05  aromatic  1.382  0.020  1.382
 32X  C12  C11  single    1.487  0.020  1.487
 32X  C12  C06  aromatic  1.392  0.020  1.392
 32X  C11  C10  single    1.480  0.020  1.480
 32X  C05  C06  aromatic  1.396  0.020  1.396
 32X  C06  C07  single    1.480  0.020  1.480
 32X  C10  N09  double    1.273  0.020  1.273
 32X  C07  N09  single    1.404  0.020  1.404
 32X  C07  O08  double    1.212  0.020  1.212
 32X  C10  H1   single    0.930  0.020  1.080
 32X  C11  H2   single    0.970  0.020  1.090
 32X  C11  H3   single    0.970  0.020  1.090
 32X  N01  H4   single    0.890  0.020  1.040
 32X  N01  H5   single    0.890  0.020  1.040
 32X  C03  H6   single    0.930  0.020  1.080
 32X  C04  H7   single    0.930  0.020  1.080
 32X  C05  H8   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
 32X  H1   C10  N09  116.88  3.000
 32X  H1   C10  C11  115.76  3.000
 32X  N09  C10  C11  127.37  3.000
 32X  H3   C11  H2   104.22  3.000
 32X  H3   C11  C12  112.08  3.000
 32X  H2   C11  C12  111.53  3.000
 32X  H3   C11  C10  106.89  3.000
 32X  H2   C11  C10  107.69  3.000
 32X  C12  C11  C10  113.85  3.000
 32X  C06  C12  C02  119.97  3.000
 32X  C06  C12  C11  119.56  3.000
 32X  C02  C12  C11  120.46  3.000
 32X  C03  C02  N01  121.08  3.000
 32X  C03  C02  C12  118.41  3.000
 32X  N01  C02  C12  120.44  3.000
 32X  H6   C03  C04  119.74  3.000
 32X  H6   C03  C02  119.21  3.000
 32X  C04  C03  C02  121.04  3.000
 32X  H7   C04  C05  120.05  3.000
 32X  H7   C04  C03  119.26  3.000
 32X  C05  C04  C03  120.70  3.000
 32X  H8   C05  C06  120.38  3.000
 32X  H8   C05  C04  120.72  3.000
 32X  C06  C05  C04  118.90  3.000
 32X  C07  C06  C05  119.34  3.000
 32X  C07  C06  C12  119.69  3.000
 32X  C05  C06  C12  120.97  3.000
 32X  N09  C07  O08  118.02  3.000
 32X  O08  C07  C06  121.87  3.000
 32X  N09  C07  C06  120.12  3.000
 32X  C07  N09  C10  119.36  3.000
 32X  H5   N01  H4   110.94  3.000
 32X  H5   N01  C02  115.03  3.000
 32X  H4   N01  C02  116.65  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
 32X  CONST_01  C04  C03  C02  C12    0.00   0.0  0
 32X  CONST_02  C04  C05  C06  C12    0.00   0.0  0
 32X  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 32X  CONST_04  C05  C06  C12  C02    0.00   0.0  0
 32X  CONST_05  C06  C12  C02  C03    0.00   0.0  0
 32X  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 32X  CONST_07  N01  C02  C12  C11    0.00   0.0  0
 32X  CONST_08  C04  C03  C02  N01  180.00   0.0  0
 32X  CONST_09  C06  C12  C02  N01  180.00   0.0  0
 32X  CONST_10  H6   C03  C02  C12  180.00   0.0  0
 32X  CONST_11  H8   C05  C06  C12  180.00   0.0  0
 32X  CONST_12  H7   C04  C03  C02  180.00   0.0  0
 32X  CONST_14  H5   N01  C02  C12  180.00   0.0  0
 32X  Var_01    C02  C12  C11  C10  178.14  30.0  1
 32X  Var_02    C06  C07  N09  C10   -2.12  30.0  1
 32X  Var_03    N09  C10  C11  C12    1.70  30.0  1
 32X  Var_04    N09  C07  C06  C12    2.68  30.0  1

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
 32X  plan-1  C11  0.020
 32X  plan-1  C12  0.020
 32X  plan-1  C02  0.020
 32X  plan-1  C03  0.020
 32X  plan-1  C04  0.020
 32X  plan-1  C05  0.020
 32X  plan-1  C06  0.020
 32X  plan-1  C07  0.020
 32X  plan-1  H6   0.020
 32X  plan-1  H7   0.020
 32X  plan-1  H8   0.020
 32X  plan-1  N01  0.020
 32X  plan-2  C02  0.020
 32X  plan-2  H4   0.020
 32X  plan-2  H5   0.020
 32X  plan-2  N01  0.020
 32X  plan-3  C06  0.020
 32X  plan-3  C07  0.020
 32X  plan-3  O08  0.020
 32X  plan-3  N09  0.020

