# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 08:06:27 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N/N=C/1N=C(N)c2ccccc/12
#
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
 ZSA  ZSA  "(2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide"
  ligand  25  15  .  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_ZSA
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
 ZSA  N1  N  N     0  -0.714  24.9854  -1.9398  59.2846
 ZSA  C7  C  CR16  0  -0.321  21.6827  -0.0891  53.8485
 ZSA  C8  C  CR56  0   0.066  21.2523  -1.0409  54.7548
 ZSA  N2  N  NH1   0  -0.536  23.3271  -1.7495  57.6364
 ZSA  C1  C  CR5   0   0.337  21.8103  -1.5704  56.0014
 ZSA  C5  C  CR16  0  -0.256  19.6752  -0.5209  52.5557
 ZSA  C6  C  CR16  0  -0.249  20.8760   0.1628  52.7443
 ZSA  N3  N  N     0  -0.264  22.9242  -1.1831  56.4948
 ZSA  C4  C  CR16  0  -0.301  19.2456  -1.4759  53.4704
 ZSA  C3  C  CR56  0  -0.006  20.0526  -1.7220  54.5679
 ZSA  C2  C  CR5   0   0.471  19.9470  -2.6315  55.7237
 ZSA  N4  N  N     0  -0.544  20.9682  -2.5287  56.5362
 ZSA  N   N  NH2   0  -0.817  25.1866  -0.3773  57.6006
 ZSA  C   C  C     0   0.578  24.5258  -1.3981  58.2184
 ZSA  N5  N  NH2   0  -0.819  18.9268  -3.4568  55.9135
 ZSA  H2  H  H     0   0.318  24.3513  -2.6446  59.6421
 ZSA  H3  H  HNH1  0   0.401  22.7573  -2.4670  58.0684
 ZSA  H7  H  HCR6  0   0.265  19.0698  -0.3035  51.6859
 ZSA  H8  H  HCR6  0   0.265  21.1836   0.9026  52.0168
 ZSA  H6  H  HCR6  0   0.263  18.3107  -2.0007  53.3162
 ZSA  H1  H  HNH2  0   0.391  24.9810  -0.2057  56.6305
 ZSA  H   H  HNH2  0   0.384  26.1573  -0.2941  57.8500
 ZSA  H5  H  HNH2  0   0.408  18.9014  -4.0617  56.7173
 ZSA  H4  H  HNH2  0   0.420  18.1650  -3.5170  55.2605
 ZSA  H9  H  HCR6  0   0.259  22.6139   0.4441  53.9890

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
 ZSA  N   C   single    1.364  0.020  1.364
 ZSA  C   N1  double    1.281  0.020  1.281
 ZSA  N2  C   single    1.378  0.020  1.378
 ZSA  N3  N2  single    1.337  0.020  1.337
 ZSA  C1  N3  double    1.278  0.020  1.278
 ZSA  C1  N4  single    1.383  0.020  1.383
 ZSA  N4  C2  double    1.309  0.020  1.309
 ZSA  N5  C2  single    1.326  0.020  1.326
 ZSA  C2  C3  single    1.475  0.020  1.475
 ZSA  C3  C4  aromatic  1.384  0.020  1.384
 ZSA  C4  C5  aromatic  1.390  0.020  1.390
 ZSA  C5  C6  aromatic  1.395  0.020  1.395
 ZSA  C6  C7  aromatic  1.391  0.020  1.391
 ZSA  C7  C8  aromatic  1.383  0.020  1.383
 ZSA  C8  C1  single    1.465  0.020  1.465
 ZSA  C3  C8  aromatic  1.392  0.020  1.392
 ZSA  N1  H2  single    0.890  0.020  1.040
 ZSA  C7  H9  single    0.930  0.020  1.080
 ZSA  N2  H3  single    0.860  0.020  1.020
 ZSA  C5  H7  single    0.930  0.020  1.080
 ZSA  C6  H8  single    0.930  0.020  1.080
 ZSA  C4  H6  single    0.930  0.020  1.080
 ZSA  N   H1  single    0.890  0.020  1.040
 ZSA  N   H   single    0.860  0.020  1.020
 ZSA  N5  H5  single    0.860  0.020  1.020
 ZSA  N5  H4  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
 ZSA  H2  N1  C   111.30  3.000
 ZSA  H9  C7  C6  120.86  3.000
 ZSA  H9  C7  C8  121.46  3.000
 ZSA  C6  C7  C8  117.68  3.000
 ZSA  C3  C8  C1  105.40  3.000
 ZSA  C3  C8  C7  121.13  3.000
 ZSA  C1  C8  C7  133.47  3.000
 ZSA  H3  N2  C   119.33  3.000
 ZSA  H3  N2  N3  119.65  3.000
 ZSA  C   N2  N3  120.99  3.000
 ZSA  N4  C1  N3  126.23  3.000
 ZSA  N4  C1  C8  110.34  3.000
 ZSA  N3  C1  C8  123.43  3.000
 ZSA  H7  C5  C4  119.61  3.000
 ZSA  H7  C5  C6  119.48  3.000
 ZSA  C4  C5  C6  120.92  3.000
 ZSA  H8  C6  C5  119.27  3.000
 ZSA  H8  C6  C7  119.52  3.000
 ZSA  C5  C6  C7  121.20  3.000
 ZSA  C1  N3  N2  117.65  3.000
 ZSA  H6  C4  C3  122.00  3.000
 ZSA  H6  C4  C5  120.38  3.000
 ZSA  C3  C4  C5  117.62  3.000
 ZSA  C2  C3  C4  133.58  3.000
 ZSA  C4  C3  C8  121.45  3.000
 ZSA  C2  C3  C8  104.97  3.000
 ZSA  N5  C2  N4  124.08  3.000
 ZSA  N5  C2  C3  123.45  3.000
 ZSA  N4  C2  C3  112.47  3.000
 ZSA  C2  N4  C1  106.82  3.000
 ZSA  H   N   H1  114.97  3.000
 ZSA  H   N   C   114.66  3.000
 ZSA  H1  N   C   117.72  3.000
 ZSA  N   C   N2  114.89  3.000
 ZSA  N2  C   N1  123.76  3.000
 ZSA  N   C   N1  121.30  3.000
 ZSA  H4  N5  H5  117.63  3.000
 ZSA  H4  N5  C2  121.84  3.000
 ZSA  H5  N5  C2  120.53  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
 ZSA  CONST_01  C4  C5  C6  C7    0.00   0.0  0
 ZSA  CONST_02  C4  C3  C8  C7    0.00   0.0  0
 ZSA  CONST_03  C5  C6  C7  C8    0.00   0.0  0
 ZSA  CONST_04  C5  C4  C3  C8    0.00   0.0  0
 ZSA  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 ZSA  CONST_06  C3  C8  C7  C6    0.00   0.0  0
 ZSA  CONST_07  C2  N4  C1  C8    0.00   0.0  0
 ZSA  CONST_08  C3  C2  N4  C1    0.00   0.0  0
 ZSA  CONST_09  N5  C2  N4  C1  180.00   0.0  0
 ZSA  CONST_10  C2  N4  C1  N3  180.00   0.0  0
 ZSA  CONST_11  H7  C5  C6  C7  180.00   0.0  0
 ZSA  CONST_12  H8  C6  C7  C8  180.00   0.0  0
 ZSA  CONST_13  H6  C4  C3  C8  180.00   0.0  0
 ZSA  CONST_14  H9  C7  C8  C1    0.00   0.0  0
 ZSA  CONST_15  H9  C7  C6  C5  180.00   0.0  0
 ZSA  CONST_16  H6  C4  C5  C6  180.00   0.0  0
 ZSA  CONST_17  H8  C6  C5  C4  180.00   0.0  0
 ZSA  CONST_18  H7  C5  C4  C3  180.00   0.0  0
 ZSA  CONST_19  H9  C7  C8  C3  180.00   0.0  0
 ZSA  CONST_20  H6  C4  C3  C2    0.00   0.0  0
 ZSA  CONST_21  N2  N3  C1  C8  180.00   0.0  0
 ZSA  CONST_22  N4  C1  N3  N2    0.00   0.0  0
 ZSA  CONST_23  H5  N5  C2  C3  180.00   0.0  0
 ZSA  CONST_24  H4  N5  C2  C3    0.00   0.0  0
 ZSA  CONST_25  H5  N5  C2  N4    0.00   0.0  0
 ZSA  CONST_26  H4  N5  C2  N4  180.00   0.0  0
 ZSA  CONST_27  N3  N2  C   N1  180.00   0.0  0
 ZSA  CONST_28  N   C   N2  N3    0.00   0.0  0
 ZSA  CONST_31  H3  N2  C   N1    0.00   0.0  0
 ZSA  CONST_34  H2  N1  C   N2    0.00   0.0  0
 ZSA  CONST_35  H2  N1  C   N   180.00   0.0  0
 ZSA  CONST_36  H3  N2  C   N   180.00   0.0  0
 ZSA  Var_01    C   N2  N3  C1  179.04  30.0  3
 ZSA  Var_02    H3  N2  N3  C1    0.80  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
 ZSA  plan-1  C7  0.020
 ZSA  plan-1  C8  0.020
 ZSA  plan-1  N2  0.020
 ZSA  plan-1  C1  0.020
 ZSA  plan-1  C5  0.020
 ZSA  plan-1  C6  0.020
 ZSA  plan-1  N3  0.020
 ZSA  plan-1  C4  0.020
 ZSA  plan-1  C3  0.020
 ZSA  plan-1  C2  0.020
 ZSA  plan-1  N4  0.020
 ZSA  plan-1  N5  0.020
 ZSA  plan-1  H7  0.020
 ZSA  plan-1  H8  0.020
 ZSA  plan-1  H6  0.020
 ZSA  plan-1  H5  0.020
 ZSA  plan-1  H4  0.020
 ZSA  plan-1  H9  0.020
 ZSA  plan-2  N1  0.020
 ZSA  plan-2  N2  0.020
 ZSA  plan-2  N3  0.020
 ZSA  plan-2  N   0.020
 ZSA  plan-2  C   0.020
 ZSA  plan-2  H2  0.020
 ZSA  plan-2  H3  0.020
 ZSA  plan-2  H1  0.020
 ZSA  plan-2  H   0.020

