# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 10:03:03 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)c2nnnn12
#
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
 GTZ  GTZ  (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol  ligand  24  14  .  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_GTZ
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
 GTZ  C1   C  CR5   0   0.509  -0.2912   1.1937  -0.1549
 GTZ  C2   C  CH1   0  -0.050  -1.6503   0.5717  -0.1947
 GTZ  C3   C  CH1   0   0.020  -1.5928  -0.7688   0.5373
 GTZ  C4   C  CH1   0  -0.051  -0.3910  -1.5792   0.0515
 GTZ  C5   C  CH1   0  -0.105   0.9148  -0.9054   0.4590
 GTZ  C6   C  CH2   0  -0.144   2.1265  -1.5822  -0.1608
 GTZ  N1   N  N     0  -0.353   0.0411   2.4418  -0.3651
 GTZ  O2   O  OH1   0  -0.655  -2.6102   1.3818   0.4246
 GTZ  O3   O  OH1   0  -0.665  -2.7438  -1.5316   0.3030
 GTZ  O4   O  OH1   0  -0.660  -0.3925  -1.7258  -1.3455
 GTZ  N5   N  NR5   0  -0.357   0.8236   0.5099   0.1066
 GTZ  O6   O  OH1   0  -0.664   3.2707  -1.2143   0.5664
 GTZ  NA   N  N     0  -0.077   1.8470   1.3492   0.0650
 GTZ  NB   N  N     0  -0.138   1.3654   2.4951  -0.2199
 GTZ  H2   H  HCH1  0   0.269  -1.9044   0.3856  -1.2451
 GTZ  H3   H  HCH1  0   0.237  -1.4559  -0.5685   1.6117
 GTZ  H4   H  HCH1  0   0.273  -0.4073  -2.5517   0.5604
 GTZ  H5   H  HCH1  0   0.309   0.9934  -0.9715   1.5478
 GTZ  H61  H  HCH2  0   0.225   1.9527  -2.6646  -0.1120
 GTZ  H62  H  HCH2  0   0.224   2.2032  -1.3134  -1.2190
 GTZ  HO2  H  HOH1  0   0.469  -2.9285   2.0311  -0.2101
 GTZ  HO3  H  HOH1  0   0.460  -3.5168  -1.0076   0.5399
 GTZ  HO4  H  HOH1  0   0.463  -1.1786  -2.2196  -1.6025
 GTZ  HO6  H  HOH1  0   0.461   4.0408  -1.5605   0.1065

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
 GTZ  C1  C2   single    1.495  0.020  1.495
 GTZ  C1  N1   aromatic  1.309  0.020  1.309
 GTZ  C1  N5   aromatic  1.334  0.020  1.334
 GTZ  C2  C3   single    1.528  0.020  1.528
 GTZ  C2  O2   single    1.400  0.020  1.400
 GTZ  C2  H2   single    0.970  0.020  1.090
 GTZ  C3  C4   single    1.529  0.020  1.529
 GTZ  C3  O3   single    1.401  0.020  1.401
 GTZ  C3  H3   single    0.970  0.020  1.090
 GTZ  C4  C5   single    1.525  0.020  1.525
 GTZ  C4  O4   single    1.405  0.020  1.405
 GTZ  C4  H4   single    0.970  0.020  1.090
 GTZ  C5  C6   single    1.520  0.020  1.520
 GTZ  C5  N5   single    1.461  0.020  1.461
 GTZ  C5  H5   single    0.970  0.020  1.090
 GTZ  C6  O6   single    1.405  0.020  1.405
 GTZ  C6  H61  single    0.970  0.020  1.090
 GTZ  C6  H62  single    0.970  0.020  1.090
 GTZ  N1  NB   aromatic  1.333  0.020  1.333
 GTZ  O2  HO2  single    0.850  0.020  0.980
 GTZ  O3  HO3  single    0.850  0.020  0.980
 GTZ  O4  HO4  single    0.850  0.020  0.980
 GTZ  N5  NA   aromatic  1.324  0.020  1.324
 GTZ  O6  HO6  single    0.850  0.020  0.980
 GTZ  NA  NB   aromatic  1.275  0.020  1.275

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
 GTZ  N5   C1  N1   107.95  3.000
 GTZ  N5   C1  C2   123.49  3.000
 GTZ  N1   C1  C2   128.56  3.000
 GTZ  H2   C2  O2   111.28  3.000
 GTZ  H2   C2  C3   108.58  3.000
 GTZ  O2   C2  C3   108.74  3.000
 GTZ  H2   C2  C1   107.87  3.000
 GTZ  O2   C2  C1   111.76  3.000
 GTZ  C3   C2  C1   108.53  3.000
 GTZ  H3   C3  O3   111.37  3.000
 GTZ  H3   C3  C4   107.97  3.000
 GTZ  O3   C3  C4   107.71  3.000
 GTZ  H3   C3  C2   108.21  3.000
 GTZ  O3   C3  C2   111.51  3.000
 GTZ  C4   C3  C2   110.02  3.000
 GTZ  H4   C4  O4   111.63  3.000
 GTZ  H4   C4  C5   106.28  3.000
 GTZ  O4   C4  C5   108.23  3.000
 GTZ  H4   C4  C3   108.10  3.000
 GTZ  O4   C4  C3   111.74  3.000
 GTZ  C5   C4  C3   110.73  3.000
 GTZ  H5   C5  N5   107.64  3.000
 GTZ  H5   C5  C6   108.77  3.000
 GTZ  N5   C5  C6   112.50  3.000
 GTZ  H5   C5  C4   107.51  3.000
 GTZ  N5   C5  C4   108.06  3.000
 GTZ  C6   C5  C4   112.14  3.000
 GTZ  H62  C6  H61  107.24  3.000
 GTZ  H62  C6  O6   112.28  3.000
 GTZ  H61  C6  O6   111.37  3.000
 GTZ  H62  C6  C5   109.92  3.000
 GTZ  H61  C6  C5   107.14  3.000
 GTZ  O6   C6  C5   108.76  3.000
 GTZ  NB   N1  C1   105.83  3.000
 GTZ  HO2  O2  C2   108.99  3.000
 GTZ  HO3  O3  C3   108.78  3.000
 GTZ  HO4  O4  C4   108.65  3.000
 GTZ  NA   N5  C5   124.97  3.000
 GTZ  NA   N5  C1   108.35  3.000
 GTZ  C5   N5  C1   126.58  3.000
 GTZ  HO6  O6  C6   108.09  3.000
 GTZ  NB   NA  N5   106.54  3.000
 GTZ  NA   NB  N1   111.31  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
 GTZ  CONST_01  NA  NB  N1  C1  0.00  0.0  0
 GTZ  CONST_02  NB  NA  N5  C1  0.00  0.0  0
 GTZ  CONST_03  NA  N5  C1  N1  0.00  0.0  0
 GTZ  CONST_04  N5  NA  NB  N1  0.00  0.0  0
 GTZ  CONST_05  NB  N1  C1  N5  0.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GTZ  chir_01  C2  C1  C3  O2  negativ
 GTZ  chir_02  C3  O3  C2  C4  positiv
 GTZ  chir_03  C4  O4  C5  C3  negativ
 GTZ  chir_04  C5  N5  C4  C6  negativ

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
 GTZ  plan-1  C1  0.020
 GTZ  plan-1  C2  0.020
 GTZ  plan-1  C5  0.020
 GTZ  plan-1  N1  0.020
 GTZ  plan-1  N5  0.020
 GTZ  plan-1  NA  0.020
 GTZ  plan-1  NB  0.020

