# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:48:46 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (5R,6R,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
 NTZ  NTZ  (5R,6R,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol  ligand  24  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NTZ
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
 NTZ  C1   C  CR5   0   0.501  -1.3348   0.1155  -0.0911
 NTZ  C2   C  CH1   0  -0.053  -0.9317   0.3785  -1.5061
 NTZ  C3   C  CH1   0   0.010   0.4371  -0.2584  -1.7286
 NTZ  C4   C  CH1   0   0.002   1.4041   0.2029  -0.6345
 NTZ  C5   C  CH1   0  -0.113   0.9890  -0.2951   0.7552
 NTZ  C6   C  CH2   0  -0.139   1.7277   0.4687   1.8434
 NTZ  N1   N  NR5   0  -0.364  -0.4584  -0.1555   0.8777
 NTZ  N17  N  N     0  -0.071  -1.1320  -0.3559   2.0020
 NTZ  N18  N  N     0  -0.136  -2.3649  -0.2011   1.7193
 NTZ  N21  N  N     0  -0.351  -2.5341   0.0932   0.4302
 NTZ  O2   O  OH1   0  -0.652  -1.8450  -0.1645  -2.4134
 NTZ  O3   O  OH1   0  -0.668   0.9872   0.1391  -2.9543
 NTZ  O4   O  OH1   0  -0.658   2.6918  -0.3008  -0.8512
 NTZ  O6   O  OH1   0  -0.662   1.5903  -0.2052   3.0665
 NTZ  H2   H  HCH1  0   0.269  -0.8288   1.4646  -1.6366
 NTZ  H3   H  HCH1  0   0.247   0.3331  -1.3523  -1.6699
 NTZ  H4   H  HCH1  0   0.239   1.4066   1.3054  -0.6260
 NTZ  H5   H  HCH1  0   0.302   1.2241  -1.3615   0.8256
 NTZ  H61  H  HCH2  0   0.212   1.3362   1.4935   1.8835
 NTZ  H62  H  HCH2  0   0.232   2.7769   0.5341   1.5369
 NTZ  HO2  H  HOH1  0   0.468  -2.6054   0.4214  -2.4808
 NTZ  HO3  H  HOH1  0   0.466   0.5888  -0.3796  -3.6595
 NTZ  HO4  H  HOH1  0   0.461   3.0105   0.0425  -1.6928
 NTZ  HO6  H  HOH1  0   0.461   2.1271   0.2520   3.7204

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
 NTZ  C1   C2   single    1.495  0.020  1.495
 NTZ  C1   N1   aromatic  1.334  0.020  1.334
 NTZ  C1   N21  aromatic  1.308  0.020  1.308
 NTZ  C2   C3   single    1.526  0.020  1.526
 NTZ  C2   O2   single    1.397  0.020  1.397
 NTZ  C2   H2   single    0.970  0.020  1.090
 NTZ  C3   C4   single    1.531  0.020  1.531
 NTZ  C3   O3   single    1.401  0.020  1.401
 NTZ  C3   H3   single    0.970  0.020  1.090
 NTZ  C4   C5   single    1.534  0.020  1.534
 NTZ  C4   O4   single    1.400  0.020  1.400
 NTZ  C4   H4   single    0.970  0.020  1.090
 NTZ  C5   C6   single    1.521  0.020  1.521
 NTZ  C5   N1   single    1.459  0.020  1.459
 NTZ  C5   H5   single    0.970  0.020  1.090
 NTZ  C6   O6   single    1.403  0.020  1.403
 NTZ  C6   H61  single    0.970  0.020  1.090
 NTZ  C6   H62  single    0.970  0.020  1.090
 NTZ  N1   N17  aromatic  1.326  0.020  1.326
 NTZ  N17  N18  aromatic  1.274  0.020  1.274
 NTZ  N18  N21  aromatic  1.333  0.020  1.333
 NTZ  O2   HO2  single    0.850  0.020  0.980
 NTZ  O3   HO3  single    0.850  0.020  0.980
 NTZ  O4   HO4  single    0.850  0.020  0.980
 NTZ  O6   HO6  single    0.850  0.020  0.980

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
 NTZ  N21  C1   N1   108.02  3.000
 NTZ  N21  C1   C2   128.88  3.000
 NTZ  N1   C1   C2   123.10  3.000
 NTZ  H2   C2   O2   111.61  3.000
 NTZ  H2   C2   C3   108.13  3.000
 NTZ  O2   C2   C3   109.23  3.000
 NTZ  H2   C2   C1   108.16  3.000
 NTZ  O2   C2   C1   111.72  3.000
 NTZ  C3   C2   C1   107.85  3.000
 NTZ  H3   C3   O3   111.46  3.000
 NTZ  H3   C3   C4   108.72  3.000
 NTZ  O3   C3   C4   106.95  3.000
 NTZ  H3   C3   C2   108.81  3.000
 NTZ  O3   C3   C2   111.18  3.000
 NTZ  C4   C3   C2   109.66  3.000
 NTZ  H4   C4   O4   111.04  3.000
 NTZ  H4   C4   C5   108.56  3.000
 NTZ  O4   C4   C5   105.81  3.000
 NTZ  H4   C4   C3   107.95  3.000
 NTZ  O4   C4   C3   111.22  3.000
 NTZ  C5   C4   C3   112.25  3.000
 NTZ  H5   C5   N1   107.51  3.000
 NTZ  H5   C5   C6   109.82  3.000
 NTZ  N1   C5   C6   111.94  3.000
 NTZ  H5   C5   C4   108.46  3.000
 NTZ  N1   C5   C4   108.27  3.000
 NTZ  C6   C5   C4   110.72  3.000
 NTZ  H62  C6   H61  107.23  3.000
 NTZ  H62  C6   O6   111.50  3.000
 NTZ  H61  C6   O6   112.43  3.000
 NTZ  H62  C6   C5   107.17  3.000
 NTZ  H61  C6   C5   108.77  3.000
 NTZ  O6   C6   C5   109.57  3.000
 NTZ  N17  N1   C5   124.10  3.000
 NTZ  N17  N1   C1   108.23  3.000
 NTZ  C5   N1   C1   127.59  3.000
 NTZ  N18  N17  N1   106.56  3.000
 NTZ  N21  N18  N17  111.36  3.000
 NTZ  N18  N21  C1   105.83  3.000
 NTZ  HO2  O2   C2   108.99  3.000
 NTZ  HO3  O3   C3   109.02  3.000
 NTZ  HO4  O4   C4   108.14  3.000
 NTZ  HO6  O6   C6   108.04  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
 NTZ  CONST_01  N18  N17  N1   C1   0.00  0.0  0
 NTZ  CONST_02  N17  N18  N21  C1   0.00  0.0  0
 NTZ  CONST_03  N18  N21  C1   N1   0.00  0.0  0
 NTZ  CONST_04  N21  N18  N17  N1   0.00  0.0  0
 NTZ  CONST_05  N21  C1   N1   N17  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
 NTZ  chir_01  C2  C1  C3  O2  negativ
 NTZ  chir_02  C3  O3  C2  C4  positiv
 NTZ  chir_03  C4  O4  C5  C3  positiv
 NTZ  chir_04  C5  N1  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
 NTZ  plan-1  C1   0.020
 NTZ  plan-1  C2   0.020
 NTZ  plan-1  C5   0.020
 NTZ  plan-1  N1   0.020
 NTZ  plan-1  N17  0.020
 NTZ  plan-1  N18  0.020
 NTZ  plan-1  N21  0.020

