# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:25:13 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (4S,5S,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]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
 HTP  HTP  (4S,5S,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium  ligand  26  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HTP
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
 HTP  C1   C  CR5   0   0.405  -0.0500  -1.3614   0.1690
 HTP  C2   C  CH1   0  -0.050  -1.4828  -0.9988   0.3954
 HTP  C3   C  CH1   0   0.010  -1.7495   0.3690  -0.2346
 HTP  C4   C  CH1   0   0.011  -0.6994   1.3740   0.2525
 HTP  C5   C  CH1   0  -0.150   0.6998   1.0075  -0.2485
 HTP  C6   C  CH2   0  -0.144   1.7970   1.7691   0.4750
 HTP  C7   C  CR15  0  -0.161   0.6320  -2.5717   0.1364
 HTP  N17  N  NR15  0  -0.139   2.0291  -1.0636  -0.2324
 HTP  N18  N  N     0  -0.162   1.9147  -2.3360  -0.1072
 HTP  N1   N  NR5   1  -0.315   0.8765  -0.4404  -0.0685
 HTP  O2   O  OH1   0  -0.649  -2.3191  -1.9673  -0.1631
 HTP  O3   O  OH1   0  -0.663  -2.9992   0.8606   0.1549
 HTP  O4   O  OH1   0  -0.654  -0.9423   2.6568  -0.2422
 HTP  O6   O  OH1   0  -0.670   3.0288   1.4373  -0.1321
 HTP  H2   H  HCH1  0   0.289  -1.6319  -0.9095   1.4790
 HTP  H3   H  HCH1  0   0.256  -1.6723   0.2775  -1.3281
 HTP  H4   H  HCH1  0   0.251  -0.6955   1.3631   1.3543
 HTP  H5   H  HCH1  0   0.337   0.7563   1.1957  -1.3250
 HTP  H61  H  HCH2  0   0.245   1.7799   1.5105   1.5388
 HTP  H62  H  HCH2  0   0.256   1.5803   2.8362   0.3835
 HTP  H7   H  HCR5  0   0.325   0.2521  -3.5686   0.2782
 HTP  HN7  H  HNR5  0   0.479   2.8921  -0.5348  -0.3737
 HTP  HO2  H  HOH1  0   0.476  -2.6526  -2.5377   0.5355
 HTP  HO3  H  HOH1  0   0.469  -3.6774   0.4809  -0.4120
 HTP  HO4  H  HOH1  0   0.465  -1.8005   2.9490   0.0844
 HTP  HO6  H  HOH1  0   0.482   3.7456   1.6979   0.4558

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
 HTP  C1   C2   single    1.495  0.020  1.495
 HTP  C1   C7   aromatic  1.390  0.020  1.390
 HTP  C1   N1   aromatic  1.328  0.020  1.328
 HTP  C2   C3   single    1.529  0.020  1.529
 HTP  C2   O2   single    1.396  0.020  1.396
 HTP  C2   H2   single    0.970  0.020  1.090
 HTP  C3   C4   single    1.533  0.020  1.533
 HTP  C3   O3   single    1.398  0.020  1.398
 HTP  C3   H3   single    0.970  0.020  1.090
 HTP  C4   C5   single    1.531  0.020  1.531
 HTP  C4   O4   single    1.396  0.020  1.396
 HTP  C4   H4   single    0.970  0.020  1.090
 HTP  C5   C6   single    1.519  0.020  1.519
 HTP  C5   N1   single    1.470  0.020  1.470
 HTP  C5   H5   single    0.970  0.020  1.090
 HTP  C6   O6   single    1.413  0.020  1.413
 HTP  C6   H61  single    0.970  0.020  1.090
 HTP  C6   H62  single    0.970  0.020  1.090
 HTP  C7   N18  aromatic  1.327  0.020  1.327
 HTP  C7   H7   single    0.930  0.020  1.080
 HTP  N17  N18  aromatic  1.284  0.020  1.284
 HTP  N17  N1   aromatic  1.320  0.020  1.320
 HTP  N17  HN7  single    0.860  0.020  1.020
 HTP  O2   HO2  single    0.850  0.020  0.980
 HTP  O3   HO3  single    0.850  0.020  0.980
 HTP  O4   HO4  single    0.850  0.020  0.980
 HTP  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
 HTP  N1   C1   C7   104.93  3.000
 HTP  N1   C1   C2   121.84  3.000
 HTP  C7   C1   C2   133.24  3.000
 HTP  H2   C2   O2   111.71  3.000
 HTP  H2   C2   C3   108.08  3.000
 HTP  O2   C2   C3   110.56  3.000
 HTP  H2   C2   C1   107.42  3.000
 HTP  O2   C2   C1   110.20  3.000
 HTP  C3   C2   C1   108.76  3.000
 HTP  H3   C3   O3   111.65  3.000
 HTP  H3   C3   C4   108.80  3.000
 HTP  O3   C3   C4   107.05  3.000
 HTP  H3   C3   C2   108.83  3.000
 HTP  O3   C3   C2   110.83  3.000
 HTP  C4   C3   C2   109.63  3.000
 HTP  H4   C4   O4   111.34  3.000
 HTP  H4   C4   C5   108.76  3.000
 HTP  O4   C4   C5   105.25  3.000
 HTP  H4   C4   C3   108.28  3.000
 HTP  O4   C4   C3   111.75  3.000
 HTP  C5   C4   C3   111.42  3.000
 HTP  H5   C5   N1   106.48  3.000
 HTP  H5   C5   C6   110.18  3.000
 HTP  N1   C5   C6   110.41  3.000
 HTP  H5   C5   C4   109.15  3.000
 HTP  N1   C5   C4   107.80  3.000
 HTP  C6   C5   C4   112.60  3.000
 HTP  H62  C6   H61  107.99  3.000
 HTP  H62  C6   O6   111.49  3.000
 HTP  H61  C6   O6   112.06  3.000
 HTP  H62  C6   C5   107.85  3.000
 HTP  H61  C6   C5   109.45  3.000
 HTP  O6   C6   C5   107.90  3.000
 HTP  H7   C7   N18  122.00  3.000
 HTP  H7   C7   C1   129.09  3.000
 HTP  N18  C7   C1   108.91  3.000
 HTP  HN7  N17  N1   120.67  3.000
 HTP  HN7  N17  N18  126.99  3.000
 HTP  N1   N17  N18  112.21  3.000
 HTP  N17  N18  C7   106.27  3.000
 HTP  N17  N1   C5   123.69  3.000
 HTP  N17  N1   C1   107.69  3.000
 HTP  C5   N1   C1   128.42  3.000
 HTP  HO2  O2   C2   109.19  3.000
 HTP  HO3  O3   C3   109.10  3.000
 HTP  HO4  O4   C4   108.27  3.000
 HTP  HO6  O6   C6   108.85  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
 HTP  CONST_01  N17  N18  C7   C1     0.00  0.0  0
 HTP  CONST_02  N18  N17  N1   C1     0.00  0.0  0
 HTP  CONST_03  N17  N1   C1   C7     0.00  0.0  0
 HTP  CONST_04  N1   N17  N18  C7     0.00  0.0  0
 HTP  CONST_05  N1   C1   C7   N18    0.00  0.0  0
 HTP  CONST_06  HN7  N17  N1   C1   180.00  0.0  0
 HTP  CONST_07  H7   C7   C1   C2     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
 HTP  chir_01  C2  C1  C3  O2  negativ
 HTP  chir_02  C3  O3  C2  C4  positiv
 HTP  chir_03  C4  O4  C5  C3  positiv
 HTP  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
 HTP  plan-1  C1   0.020
 HTP  plan-1  C2   0.020
 HTP  plan-1  C5   0.020
 HTP  plan-1  C7   0.020
 HTP  plan-1  N17  0.020
 HTP  plan-1  N18  0.020
 HTP  plan-1  N1   0.020
 HTP  plan-1  H7   0.020
 HTP  plan-1  HN7  0.020

