# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 06:50:44 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-amino-1H-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ccccc12
#
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
 ZS7  ZS7  "3-amino-1H-isoindol-1-one"
  ligand  17  11  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZS7
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
 ZS7  N1  N  N     0  -0.535  26.9550  5.0016  58.2174
 ZS7  C7  C  CR56  0   0.034  26.8630  3.3502  59.8665
 ZS7  C1  C  CR5   0   0.433  25.6377  4.8340  58.5922
 ZS7  C5  C  CR16  0  -0.246  26.0969  1.8158  61.4983
 ZS7  C6  C  CR16  0  -0.298  27.1628  2.3666  60.7849
 ZS7  C4  C  CR16  0  -0.245  24.7919  2.2463  61.2884
 ZS7  C3  C  CR16  0  -0.304  24.5045  3.2422  60.3532
 ZS7  C2  C  CR56  0  -0.051  25.5629  3.7765  59.6546
 ZS7  C   C  CR5   0   0.482  27.6750  4.1668  58.9312
 ZS7  O   O  O     0  -0.412  24.6941  5.4398  58.1349
 ZS7  H4  H  HCR6  0   0.272  26.2897  1.0406  62.2279
 ZS7  H5  H  HCR6  0   0.270  28.1749  2.0235  60.9594
 ZS7  H3  H  HCR6  0   0.271  23.9884  1.8006  61.8598
 ZS7  H2  H  HCR6  0   0.269  23.4880  3.5767  60.1899
 ZS7  H   H  HNH2  0   0.418  29.4920  4.6296  58.1801
 ZS7  H1  H  HNH2  0   0.431  29.5053  3.4031  59.3897
 ZS7  N   N  NH2   0  -0.789  28.9802  4.0570  58.8330

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
 ZS7  C   N   single    1.313  0.020  1.313
 ZS7  N1  C   double    1.313  0.020  1.313
 ZS7  C1  N1  single    1.380  0.020  1.380
 ZS7  O   C1  double    1.211  0.020  1.211
 ZS7  C1  C2  single    1.501  0.020  1.501
 ZS7  C2  C3  aromatic  1.376  0.020  1.376
 ZS7  C4  C3  aromatic  1.396  0.020  1.396
 ZS7  C5  C4  aromatic  1.390  0.020  1.390
 ZS7  C6  C5  aromatic  1.396  0.020  1.396
 ZS7  C7  C6  aromatic  1.379  0.020  1.379
 ZS7  C7  C   single    1.484  0.020  1.484
 ZS7  C2  C7  aromatic  1.385  0.020  1.385
 ZS7  C5  H4  single    0.930  0.020  1.080
 ZS7  C6  H5  single    0.930  0.020  1.080
 ZS7  C4  H3  single    0.930  0.020  1.080
 ZS7  C3  H2  single    0.930  0.020  1.080
 ZS7  N   H   single    0.860  0.020  1.020
 ZS7  N   H1  single    0.860  0.020  1.020

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
 ZS7  C   N1  C1  107.37  3.000
 ZS7  C   C7  C2  104.36  3.000
 ZS7  C2  C7  C6  121.73  3.000
 ZS7  C   C7  C6  133.91  3.000
 ZS7  O   C1  C2  125.51  3.000
 ZS7  C2  C1  N1  108.99  3.000
 ZS7  O   C1  N1  125.50  3.000
 ZS7  H4  C5  C4  119.41  3.000
 ZS7  H4  C5  C6  119.43  3.000
 ZS7  C4  C5  C6  121.16  3.000
 ZS7  H5  C6  C5  120.42  3.000
 ZS7  H5  C6  C7  122.46  3.000
 ZS7  C5  C6  C7  117.12  3.000
 ZS7  H3  C4  C3  119.65  3.000
 ZS7  H3  C4  C5  119.32  3.000
 ZS7  C3  C4  C5  121.02  3.000
 ZS7  H2  C3  C2  121.72  3.000
 ZS7  H2  C3  C4  120.98  3.000
 ZS7  C2  C3  C4  117.30  3.000
 ZS7  C3  C2  C1  132.16  3.000
 ZS7  C3  C2  C7  121.67  3.000
 ZS7  C1  C2  C7  106.17  3.000
 ZS7  N   C   C7  123.03  3.000
 ZS7  C7  C   N1  113.10  3.000
 ZS7  N   C   N1  123.86  3.000
 ZS7  H1  N   H   117.55  3.000
 ZS7  H1  N   C   122.09  3.000
 ZS7  H   N   C   120.36  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
 ZS7  CONST_01  C4  C5  C6  C7    0.00  0.0  0
 ZS7  CONST_02  C4  C3  C2  C7    0.00  0.0  0
 ZS7  CONST_03  C2  C3  C4  C5    0.00  0.0  0
 ZS7  CONST_04  C2  C7  C6  C5    0.00  0.0  0
 ZS7  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 ZS7  CONST_06  C3  C2  C7  C6    0.00  0.0  0
 ZS7  CONST_07  C1  N1  C   C7    0.00  0.0  0
 ZS7  CONST_08  N   C   N1  C1  180.00  0.0  0
 ZS7  CONST_09  H4  C5  C6  C7  180.00  0.0  0
 ZS7  CONST_10  H2  C3  C2  C7  180.00  0.0  0
 ZS7  CONST_11  H2  C3  C2  C1    0.00  0.0  0
 ZS7  CONST_12  H2  C3  C4  C5  180.00  0.0  0
 ZS7  CONST_13  H3  C4  C5  C6  180.00  0.0  0
 ZS7  CONST_14  H5  C6  C5  C4  180.00  0.0  0
 ZS7  CONST_15  H4  C5  C4  C3  180.00  0.0  0
 ZS7  CONST_16  H3  C4  C3  C2  180.00  0.0  0
 ZS7  CONST_17  H5  C6  C7  C2  180.00  0.0  0
 ZS7  CONST_18  H5  C6  C7  C     0.00  0.0  0
 ZS7  CONST_19  H   N   C   N1    0.00  0.0  0
 ZS7  CONST_20  H1  N   C   N1  180.00  0.0  0
 ZS7  CONST_21  H   N   C   C7  180.00  0.0  0
 ZS7  CONST_22  H1  N   C   C7    0.00  0.0  0

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
 ZS7  plan-1  N1  0.020
 ZS7  plan-1  C7  0.020
 ZS7  plan-1  C1  0.020
 ZS7  plan-1  C5  0.020
 ZS7  plan-1  C6  0.020
 ZS7  plan-1  C4  0.020
 ZS7  plan-1  C3  0.020
 ZS7  plan-1  C2  0.020
 ZS7  plan-1  C   0.020
 ZS7  plan-1  O   0.020
 ZS7  plan-1  H4  0.020
 ZS7  plan-1  H5  0.020
 ZS7  plan-1  H3  0.020
 ZS7  plan-1  H2  0.020
 ZS7  plan-1  H   0.020
 ZS7  plan-1  H1  0.020
 ZS7  plan-1  N   0.020

