# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:20:57 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13
#
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
 3G3  3G3  2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione  ligand  27  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3G3
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
 3G3  O18  O  O     0  -0.398   0.7159  -2.1943  -0.5509
 3G3  C12  C  CR5   0   0.582   1.1575  -1.0856  -0.3882
 3G3  C11  C  CR56  0  -0.027   2.5507  -0.6721  -0.1024
 3G3  C13  C  CR16  0  -0.294   3.6926  -1.4295   0.0459
 3G3  C14  C  CR16  0  -0.240   4.8776  -0.7469   0.3161
 3G3  C15  C  CR16  0  -0.240   4.8996   0.6403   0.4293
 3G3  C16  C  CR16  0  -0.294   3.7372   1.3949   0.2784
 3G3  C10  C  CR56  0  -0.029   2.5724   0.7083   0.0126
 3G3  N8   N  NR5   0  -0.605   0.4144   0.0853  -0.4383
 3G3  C9   C  CR5   0   0.581   1.1930   1.2076  -0.1933
 3G3  O17  O  O     0  -0.397   0.7890   2.3419  -0.1647
 3G3  C7   C  CH2   0  -0.315  -1.0075   0.1234  -0.6839
 3G3  C6   C  CH2   0  -0.537  -1.8080  -0.0747   0.6043
 3G3  C5   C  CR5   0   0.523  -3.2657   0.0001   0.3397
 3G3  N4   N  N     0  -0.345  -3.9048   0.9462  -0.3076
 3G3  N3   N  N     0  -0.143  -5.1932   0.6026  -0.3000
 3G3  N2   N  N     0  -0.077  -5.3714  -0.4986   0.3158
 3G3  N1   N  NR15  0  -0.472  -4.1777  -0.8932   0.7216
 3G3  H13  H  HCR6  0   0.277   3.6763  -2.5076  -0.0404
 3G3  H14  H  HCR6  0   0.280   5.7966  -1.3035   0.4415
 3G3  H15  H  HCR6  0   0.280   5.8356   1.1397   0.6406
 3G3  H16  H  HCR6  0   0.277   3.7559   2.4729   0.3659
 3G3  H7   H  HCH2  0   0.287  -1.2484   1.0827  -1.1384
 3G3  H7A  H  HCH2  0   0.290  -1.2534  -0.6508  -1.4094
 3G3  H6   H  HCH2  0   0.292  -1.5665  -1.0369   1.0560
 3G3  H6A  H  HCH2  0   0.298  -1.5433   0.6985   1.3287
 3G3  HN1  H  HNR5  0   0.449  -4.0629  -1.7532   1.2399

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
 3G3  O18  C12  double    1.204  0.020  1.204
 3G3  C12  C11  single    1.481  0.020  1.481
 3G3  C12  N8   single    1.388  0.020  1.388
 3G3  C11  C13  aromatic  1.378  0.020  1.378
 3G3  C11  C10  aromatic  1.385  0.020  1.385
 3G3  C13  C14  aromatic  1.394  0.020  1.394
 3G3  C14  C15  aromatic  1.392  0.020  1.392
 3G3  C15  C16  aromatic  1.394  0.020  1.394
 3G3  C16  C10  aromatic  1.378  0.020  1.378
 3G3  C10  C9   single    1.481  0.020  1.481
 3G3  N8   C9   single    1.388  0.020  1.388
 3G3  N8   C7   single    1.443  0.020  1.443
 3G3  C9   O17  double    1.204  0.020  1.204
 3G3  C7   C6   single    1.530  0.020  1.530
 3G3  C6   C5   single    1.483  0.020  1.483
 3G3  C5   N4   aromatic  1.312  0.020  1.312
 3G3  C5   N1   aromatic  1.333  0.020  1.333
 3G3  N4   N3   aromatic  1.333  0.020  1.333
 3G3  N3   N2   aromatic  1.274  0.020  1.274
 3G3  N2   N1   aromatic  1.321  0.020  1.321
 3G3  C13  H13  single    0.930  0.020  1.080
 3G3  C14  H14  single    0.930  0.020  1.080
 3G3  C15  H15  single    0.930  0.020  1.080
 3G3  C16  H16  single    0.930  0.020  1.080
 3G3  C7   H7   single    0.970  0.020  1.090
 3G3  C7   H7A  single    0.970  0.020  1.090
 3G3  C6   H6   single    0.970  0.020  1.090
 3G3  C6   H6A  single    0.970  0.020  1.090
 3G3  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
 3G3  N8   C12  C11  105.97  3.000
 3G3  N8   C12  O18  125.13  3.000
 3G3  C11  C12  O18  128.90  3.000
 3G3  C10  C11  C13  121.71  3.000
 3G3  C10  C11  C12  107.99  3.000
 3G3  C13  C11  C12  130.29  3.000
 3G3  H13  C13  C14  121.09  3.000
 3G3  H13  C13  C11  121.78  3.000
 3G3  C14  C13  C11  117.14  3.000
 3G3  H14  C14  C15  119.34  3.000
 3G3  H14  C14  C13  119.52  3.000
 3G3  C15  C14  C13  121.14  3.000
 3G3  H15  C15  C16  119.52  3.000
 3G3  H15  C15  C14  119.32  3.000
 3G3  C16  C15  C14  121.16  3.000
 3G3  H16  C16  C10  121.79  3.000
 3G3  H16  C16  C15  121.08  3.000
 3G3  C10  C16  C15  117.13  3.000
 3G3  C9   C10  C16  130.24  3.000
 3G3  C9   C10  C11  108.04  3.000
 3G3  C16  C10  C11  121.72  3.000
 3G3  C7   N8   C9   124.15  3.000
 3G3  C7   N8   C12  123.78  3.000
 3G3  C9   N8   C12  112.06  3.000
 3G3  O17  C9   N8   125.29  3.000
 3G3  O17  C9   C10  128.79  3.000
 3G3  N8   C9   C10  105.93  3.000
 3G3  H7A  C7   H7   107.36  3.000
 3G3  H7A  C7   C6   110.53  3.000
 3G3  H7   C7   C6   110.49  3.000
 3G3  H7A  C7   N8   108.48  3.000
 3G3  H7   C7   N8   108.20  3.000
 3G3  C6   C7   N8   111.64  3.000
 3G3  H6A  C6   H6   107.24  3.000
 3G3  H6A  C6   C5   108.71  3.000
 3G3  H6   C6   C5   109.65  3.000
 3G3  H6A  C6   C7   109.88  3.000
 3G3  H6   C6   C7   110.33  3.000
 3G3  C5   C6   C7   110.95  3.000
 3G3  N1   C5   N4   106.94  3.000
 3G3  N1   C5   C6   125.99  3.000
 3G3  N4   C5   C6   127.08  3.000
 3G3  N3   N4   C5   106.37  3.000
 3G3  N2   N3   N4   111.14  3.000
 3G3  N1   N2   N3   106.27  3.000
 3G3  HN1  N1   N2   120.95  3.000
 3G3  HN1  N1   C5   129.77  3.000
 3G3  N2   N1   C5   109.28  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
 3G3  CONST_01  C15  C14  C13  C11    0.00   0.0  0
 3G3  CONST_02  C15  C16  C10  C11    0.00   0.0  0
 3G3  CONST_03  C16  C10  C11  C13    0.00   0.0  0
 3G3  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 3G3  CONST_05  C10  C11  C13  C14    0.00   0.0  0
 3G3  CONST_06  C10  C16  C15  C14    0.00   0.0  0
 3G3  CONST_07  N2   N3   N4   C5     0.00   0.0  0
 3G3  CONST_08  N3   N2   N1   C5     0.00   0.0  0
 3G3  CONST_09  N2   N1   C5   N4     0.00   0.0  0
 3G3  CONST_10  N1   N2   N3   N4     0.00   0.0  0
 3G3  CONST_11  N1   C5   N4   N3     0.00   0.0  0
 3G3  CONST_12  C9   N8   C12  C11    0.00   0.0  0
 3G3  CONST_13  N3   N4   C5   C6   180.00   0.0  0
 3G3  CONST_14  N2   N1   C5   C6   180.00   0.0  0
 3G3  CONST_15  C9   N8   C12  O18  180.00   0.0  0
 3G3  CONST_16  C7   N8   C12  C11  180.00   0.0  0
 3G3  CONST_17  H13  C13  C11  C12    0.00   0.0  0
 3G3  CONST_18  H14  C14  C13  C11  180.00   0.0  0
 3G3  CONST_19  H16  C16  C10  C11  180.00   0.0  0
 3G3  CONST_20  H15  C15  C14  C13  180.00   0.0  0
 3G3  CONST_21  HN1  N1   C5   N4   180.00   0.0  0
 3G3  CONST_22  C7   N8   C12  O18    0.00   0.0  0
 3G3  Var_01    C6   C7   N8   C12   85.21  30.0  3
 3G3  Var_02    C5   C6   C7   N8   178.62  30.0  3
 3G3  Var_03    N4   C5   C6   C7   -50.94  30.0  2

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
 3G3  plan-1  C6   0.020
 3G3  plan-1  C5   0.020
 3G3  plan-1  N4   0.020
 3G3  plan-1  N3   0.020
 3G3  plan-1  N2   0.020
 3G3  plan-1  N1   0.020
 3G3  plan-1  HN1  0.020
 3G3  plan-2  O18  0.020
 3G3  plan-2  C12  0.020
 3G3  plan-2  C11  0.020
 3G3  plan-2  C13  0.020
 3G3  plan-2  C14  0.020
 3G3  plan-2  C15  0.020
 3G3  plan-2  C16  0.020
 3G3  plan-2  C10  0.020
 3G3  plan-2  N8   0.020
 3G3  plan-2  C9   0.020
 3G3  plan-2  O17  0.020
 3G3  plan-2  C7   0.020
 3G3  plan-2  H13  0.020
 3G3  plan-2  H14  0.020
 3G3  plan-2  H15  0.020
 3G3  plan-2  H16  0.020

