# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:18:16 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCC(=C1)Nc2[nH]nnn2
#
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
 GZ2  GZ2  3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one  ligand  22  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GZ2
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
 GZ2  O13   O  O     0  -0.460  -4.0129   1.1207   0.1129
 GZ2  C11   C  CR6   0   0.394  -3.0067   0.4275   0.0577
 GZ2  C12   C  CR16  0  -0.512  -1.6868   1.0157  -0.0393
 GZ2  C7    C  CR6   0   0.460  -0.5508   0.2751  -0.0661
 GZ2  C8    C  C     0  -0.521  -0.5764  -1.2207  -0.1040
 GZ2  C9    C  C     0  -0.463  -1.9233  -1.7352  -0.5913
 GZ2  C10   C  C     0  -0.564  -3.0773  -1.0767   0.1446
 GZ2  N6    N  NH1   0  -0.745   0.6528   0.9359  -0.0786
 GZ2  C5    C  CR5   0   0.767   1.9057   0.4227   0.0351
 GZ2  N4    N  N     0  -0.378   2.2867  -0.7896   0.3690
 GZ2  N3    N  N     0  -0.126   3.6227  -0.7666   0.3516
 GZ2  N2    N  N     0  -0.076   4.0689   0.3792   0.0423
 GZ2  N1    N  NR15  0  -0.510   3.0082   1.1515  -0.1693
 GZ2  H12   H  HCR6  0   0.265  -1.6266   2.0992  -0.0368
 GZ2  H8    H  H     0   0.279   0.2168  -1.5943  -0.7505
 GZ2  H8A   H  H     0   0.278  -0.3547  -1.6046   0.8965
 GZ2  H9    H  H     0   0.243  -2.0147  -1.5417  -1.6631
 GZ2  H9A   H  H     0   0.255  -1.9608  -2.8171  -0.4625
 GZ2  H10   H  H     0   0.264  -3.0462  -1.3460   1.2072
 GZ2  H10A  H  H     0   0.265  -4.0409  -1.4157  -0.2381
 GZ2  HN6   H  HNH1  0   0.435   0.5992   1.9445  -0.1131
 GZ2  HN1   H  HNR5  0   0.452   3.1128   2.1205  -0.4362

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
 GZ2  O13  C11   double    1.223  0.020  1.223
 GZ2  C11  C12   single    1.448  0.020  1.448
 GZ2  C11  C10   single    1.508  0.020  1.508
 GZ2  C12  C7    double    1.356  0.020  1.356
 GZ2  C7   C8    single    1.497  0.020  1.497
 GZ2  C7   N6    single    1.373  0.020  1.373
 GZ2  C8   C9    single    1.522  0.020  1.522
 GZ2  C9   C10   single    1.519  0.020  1.519
 GZ2  N6   C5    single    1.359  0.020  1.359
 GZ2  C5   N4    aromatic  1.314  0.020  1.314
 GZ2  C5   N1    aromatic  1.337  0.020  1.337
 GZ2  N4   N3    aromatic  1.336  0.020  1.336
 GZ2  N3   N2    aromatic  1.268  0.020  1.268
 GZ2  N2   N1    aromatic  1.329  0.020  1.329
 GZ2  C12  H12   single    0.930  0.020  1.080
 GZ2  C8   H8    single    0.970  0.020  1.090
 GZ2  C8   H8A   single    0.970  0.020  1.090
 GZ2  C9   H9    single    0.970  0.020  1.090
 GZ2  C9   H9A   single    0.970  0.020  1.090
 GZ2  C10  H10   single    0.970  0.020  1.090
 GZ2  C10  H10A  single    0.970  0.020  1.090
 GZ2  N6   HN6   single    0.860  0.020  1.020
 GZ2  N1   HN1   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
 GZ2  C10   C11  C12  116.84  3.000
 GZ2  C10   C11  O13  121.61  3.000
 GZ2  C12   C11  O13  121.51  3.000
 GZ2  H12   C12  C7   119.92  3.000
 GZ2  H12   C12  C11  117.12  3.000
 GZ2  C7    C12  C11  122.88  3.000
 GZ2  N6    C7   C8   119.73  3.000
 GZ2  N6    C7   C12  118.13  3.000
 GZ2  C8    C7   C12  122.13  3.000
 GZ2  H8A   C8   H8   105.94  3.000
 GZ2  H8A   C8   C9   110.70  3.000
 GZ2  H8    C8   C9   109.79  3.000
 GZ2  H8A   C8   C7   108.90  3.000
 GZ2  H8    C8   C7   110.20  3.000
 GZ2  C9    C8   C7   111.17  3.000
 GZ2  H9A   C9   H9   106.78  3.000
 GZ2  H9A   C9   C10  110.29  3.000
 GZ2  H9    C9   C10  109.56  3.000
 GZ2  H9A   C9   C8   109.16  3.000
 GZ2  H9    C9   C8   109.16  3.000
 GZ2  C10   C9   C8   111.76  3.000
 GZ2  H10A  C10  H10  106.78  3.000
 GZ2  H10A  C10  C9   111.50  3.000
 GZ2  H10   C10  C9   109.96  3.000
 GZ2  H10A  C10  C11  109.33  3.000
 GZ2  H10   C10  C11  107.42  3.000
 GZ2  C9    C10  C11  111.65  3.000
 GZ2  HN6   N6   C5   115.39  3.000
 GZ2  HN6   N6   C7   115.73  3.000
 GZ2  C5    N6   C7   128.73  3.000
 GZ2  N1    C5   N4   107.61  3.000
 GZ2  N1    C5   N6   122.79  3.000
 GZ2  N4    C5   N6   129.58  3.000
 GZ2  N3    N4   C5   105.71  3.000
 GZ2  N2    N3   N4   111.75  3.000
 GZ2  N1    N2   N3   106.44  3.000
 GZ2  HN1   N1   N2   121.11  3.000
 GZ2  HN1   N1   C5   130.41  3.000
 GZ2  N2    N1   C5   108.48  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
 GZ2  CONST_01  N2   N3   N4   C5     0.00   0.0  0
 GZ2  CONST_02  N3   N2   N1   C5     0.00   0.0  0
 GZ2  CONST_03  N2   N1   C5   N4     0.00   0.0  0
 GZ2  CONST_04  N1   N2   N3   N4     0.00   0.0  0
 GZ2  CONST_05  N1   C5   N4   N3     0.00   0.0  0
 GZ2  CONST_06  N3   N4   C5   N6   180.00   0.0  0
 GZ2  CONST_07  N2   N1   C5   N6   180.00   0.0  0
 GZ2  CONST_08  C5   N6   C7   C12  180.00   0.0  0
 GZ2  CONST_09  N4   C5   N6   C7     0.00   0.0  0
 GZ2  CONST_10  N1   C5   N6   C7   180.00   0.0  0
 GZ2  CONST_11  C5   N6   C7   C8     0.00   0.0  0
 GZ2  CONST_12  HN1  N1   C5   N4   180.00   0.0  0
 GZ2  Var_01    C8   C7   C12  C11    4.85  30.0  1
 GZ2  Var_02    C8   C9   C10  C11   54.86  30.0  1
 GZ2  Var_03    C9   C10  C11  C12  -30.39  30.0  1
 GZ2  Var_04    C9   C8   C7   C12   19.91  30.0  1
 GZ2  Var_05    C10  C11  C12  C7     0.63  30.0  1
 GZ2  Var_06    C10  C9   C8   C7   -49.14  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
 GZ2  plan-1  N6   0.020
 GZ2  plan-1  C5   0.020
 GZ2  plan-1  N4   0.020
 GZ2  plan-1  N3   0.020
 GZ2  plan-1  N2   0.020
 GZ2  plan-1  N1   0.020
 GZ2  plan-1  HN1  0.020
 GZ2  plan-2  C7   0.020
 GZ2  plan-2  N6   0.020
 GZ2  plan-2  C5   0.020
 GZ2  plan-2  HN6  0.020
 GZ2  plan-3  O13  0.020
 GZ2  plan-3  C11  0.020
 GZ2  plan-3  C12  0.020
 GZ2  plan-3  C10  0.020

