# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 07:33:47 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: (1Z)-1-imino-1H-isoindol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=N)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
 ZS1  ZS1  "(1Z)-1-imino-1H-isoindol-3-amine"
  ligand  18  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_ZS1
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
 ZS1  N1  N  N     0  -0.521  13.7166   3.4638  50.1377
 ZS1  C7  C  CR56  0   0.010  15.3398   1.8372  49.7910
 ZS1  N2  N  N     0  -0.601  15.1597   5.0653  51.1596
 ZS1  C1  C  CR5   0   0.279  14.9312   3.9405  50.6186
 ZS1  C5  C  CR16  0  -0.252  17.3848   0.6422  49.7287
 ZS1  C6  C  CR16  0  -0.302  16.0220   0.6877  49.4426
 ZS1  C4  C  CR16  0  -0.248  18.0251   1.7154  50.3426
 ZS1  C3  C  CR16  0  -0.317  17.3245   2.8694  50.6891
 ZS1  C2  C  CR56  0   0.063  15.9761   2.9073  50.4024
 ZS1  N   N  NH2   0  -0.813  12.9966   1.5007  49.1203
 ZS1  C   C  CR5   0   0.473  13.9296   2.2654  49.6614
 ZS1  H2  H  H     0   0.332  14.3028   5.6122  51.2028
 ZS1  H5  H  HCR6  0   0.267  17.9554  -0.2403  49.4712
 ZS1  H6  H  HCR6  0   0.265  15.5330  -0.1528  48.9660
 ZS1  H4  H  HCR6  0   0.267  19.0846   1.6496  50.5527
 ZS1  H3  H  HCR6  0   0.263  17.8247   3.7021  51.1664
 ZS1  H1  H  HNH2  0   0.410  12.0479   1.8281  49.0408
 ZS1  H   H  HNH2  0   0.423  13.2079   0.5898  48.7502

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
 ZS1  C   N   single    1.322  0.020  1.322
 ZS1  N1  C   double    1.307  0.020  1.307
 ZS1  C1  N1  single    1.391  0.020  1.391
 ZS1  N2  C1  double    1.269  0.020  1.269
 ZS1  C1  C2  single    1.485  0.020  1.485
 ZS1  C2  C3  aromatic  1.379  0.020  1.379
 ZS1  C4  C3  aromatic  1.394  0.020  1.394
 ZS1  C5  C4  aromatic  1.392  0.020  1.392
 ZS1  C6  C5  aromatic  1.393  0.020  1.393
 ZS1  C7  C6  aromatic  1.381  0.020  1.381
 ZS1  C7  C   single    1.479  0.020  1.479
 ZS1  C2  C7  aromatic  1.387  0.020  1.387
 ZS1  N2  H2  single    0.890  0.020  1.040
 ZS1  C5  H5  single    0.930  0.020  1.080
 ZS1  C6  H6  single    0.930  0.020  1.080
 ZS1  C4  H4  single    0.930  0.020  1.080
 ZS1  C3  H3  single    0.930  0.020  1.080
 ZS1  N   H1  single    0.860  0.020  1.020
 ZS1  N   H   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
 ZS1  C   N1  C1  107.34  3.000
 ZS1  C   C7  C2  104.63  3.000
 ZS1  C2  C7  C6  121.78  3.000
 ZS1  C   C7  C6  133.59  3.000
 ZS1  H2  N2  C1  110.05  3.000
 ZS1  C2  C1  N2  123.50  3.000
 ZS1  C2  C1  N1  109.01  3.000
 ZS1  N2  C1  N1  127.49  3.000
 ZS1  H5  C5  C4  119.41  3.000
 ZS1  H5  C5  C6  119.58  3.000
 ZS1  C4  C5  C6  121.01  3.000
 ZS1  H6  C6  C5  120.44  3.000
 ZS1  H6  C6  C7  122.27  3.000
 ZS1  C5  C6  C7  117.29  3.000
 ZS1  H4  C4  C3  119.62  3.000
 ZS1  H4  C4  C5  119.27  3.000
 ZS1  C3  C4  C5  121.11  3.000
 ZS1  H3  C3  C2  121.49  3.000
 ZS1  H3  C3  C4  120.95  3.000
 ZS1  C2  C3  C4  117.55  3.000
 ZS1  C3  C2  C1  132.59  3.000
 ZS1  C3  C2  C7  121.26  3.000
 ZS1  C1  C2  C7  106.15  3.000
 ZS1  H   N   H1  117.61  3.000
 ZS1  H   N   C   121.76  3.000
 ZS1  H1  N   C   120.61  3.000
 ZS1  N   C   C7  122.75  3.000
 ZS1  C7  C   N1  112.88  3.000
 ZS1  N   C   N1  124.37  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
 ZS1  CONST_01  C4  C5  C6  C7    0.00  0.0  0
 ZS1  CONST_02  C4  C3  C2  C7    0.00  0.0  0
 ZS1  CONST_03  C2  C3  C4  C5    0.00  0.0  0
 ZS1  CONST_04  C2  C7  C6  C5    0.00  0.0  0
 ZS1  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 ZS1  CONST_06  C3  C2  C7  C6    0.00  0.0  0
 ZS1  CONST_07  C1  N1  C   C7    0.00  0.0  0
 ZS1  CONST_08  C   N1  C1  C2    0.00  0.0  0
 ZS1  CONST_09  C   N1  C1  N2  180.00  0.0  0
 ZS1  CONST_10  N   C   N1  C1  180.00  0.0  0
 ZS1  CONST_11  H5  C5  C6  C7  180.00  0.0  0
 ZS1  CONST_12  H3  C3  C2  C7  180.00  0.0  0
 ZS1  CONST_13  H3  C3  C2  C1    0.00  0.0  0
 ZS1  CONST_14  H3  C3  C4  C5  180.00  0.0  0
 ZS1  CONST_15  H4  C4  C5  C6  180.00  0.0  0
 ZS1  CONST_16  H6  C6  C5  C4  180.00  0.0  0
 ZS1  CONST_17  H5  C5  C4  C3  180.00  0.0  0
 ZS1  CONST_18  H4  C4  C3  C2  180.00  0.0  0
 ZS1  CONST_19  H6  C6  C7  C2  180.00  0.0  0
 ZS1  CONST_20  H6  C6  C7  C     0.00  0.0  0
 ZS1  CONST_21  H1  N   C   N1    0.00  0.0  0
 ZS1  CONST_22  H   N   C   N1  180.00  0.0  0
 ZS1  CONST_23  H2  N2  C1  N1    0.00  0.0  0
 ZS1  CONST_24  H1  N   C   C7  180.00  0.0  0
 ZS1  CONST_25  H   N   C   C7    0.00  0.0  0
 ZS1  CONST_26  H2  N2  C1  C2  180.00  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
 ZS1  plan-1  N1  0.020
 ZS1  plan-1  C7  0.020
 ZS1  plan-1  N2  0.020
 ZS1  plan-1  C1  0.020
 ZS1  plan-1  C5  0.020
 ZS1  plan-1  C6  0.020
 ZS1  plan-1  C4  0.020
 ZS1  plan-1  C3  0.020
 ZS1  plan-1  C2  0.020
 ZS1  plan-1  N   0.020
 ZS1  plan-1  C   0.020
 ZS1  plan-1  H2  0.020
 ZS1  plan-1  H5  0.020
 ZS1  plan-1  H6  0.020
 ZS1  plan-1  H4  0.020
 ZS1  plan-1  H3  0.020
 ZS1  plan-1  H1  0.020
 ZS1  plan-1  H   0.020

