# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:30:08 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@H](N=[N+]=N)[C@@H](O)[C@H](O)[C@@H]1O
#
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
 FUY  FUY  '1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium (non-preferred name)'  L-saccharide  25  13  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FUY
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
 FUY  C1   C  CH1   0   0.181  -0.7781  -0.5593   0.3793
 FUY  N1   N  N     0  -0.154  -2.0505  -0.9143  -0.2925
 FUY  C2   C  CH1   0  -0.028  -0.3314   0.8134  -0.1251
 FUY  N2   N  N     1   0.542  -3.0360  -0.3176  -0.2098
 FUY  O2   O  OH1   0  -0.666  -1.2934   1.7359   0.3039
 FUY  C3   C  CH1   0   0.011   1.0516   1.0820   0.4817
 FUY  N3   N  N     0  -0.333  -4.0465   0.2585  -0.3121
 FUY  O3   O  OH1   0  -0.658   1.5823   2.2879   0.0109
 FUY  C4   C  CH1   0  -0.007   2.0006  -0.0623   0.1447
 FUY  O4   O  OH1   0  -0.666   2.2251  -0.0513  -1.2409
 FUY  C5   C  CH1   0  -0.006   1.3850  -1.3784   0.6289
 FUY  O5   O  O2    0  -0.474   0.0902  -1.5632   0.0420
 FUY  C6   C  CH3   0  -0.700   2.2092  -2.5973   0.2828
 FUY  H1   H  HCH1  0   0.304  -1.0011  -0.5275   1.4568
 FUY  H2   H  HCH1  0   0.279  -0.2557   0.7796  -1.2172
 FUY  HO2  H  HOH1  0   0.479  -1.4430   2.3908  -0.3849
 FUY  H3   H  HCH1  0   0.241   0.9409   1.0984   1.5756
 FUY  HN3  H  H     0   0.497  -4.7815   0.0022   0.3576
 FUY  HO3  H  HOH1  0   0.459   1.1675   3.0128   0.4884
 FUY  H4   H  HCH1  0   0.250   2.9319   0.0881   0.7084
 FUY  HO4  H  HOH1  0   0.462   2.9742  -0.6210  -1.4398
 FUY  H5   H  HCH1  0   0.243   1.2790  -1.3165   1.7211
 FUY  H6   H  HCH3  0   0.247   3.2156  -2.4885   0.6865
 FUY  H6A  H  HCH3  0   0.259   1.7730  -3.4959   0.7165
 FUY  H6B  H  HCH3  0   0.239   2.2847  -2.7441  -0.7950

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
 FUY  C1  N1   single  1.482  0.020  1.482
 FUY  C1  C2   single  1.529  0.020  1.529
 FUY  C1  O5   single  1.370  0.020  1.370
 FUY  N1  N2   double  1.155  0.020  1.155
 FUY  C2  O2   single  1.400  0.020  1.400
 FUY  C2  C3   single  1.534  0.020  1.534
 FUY  N2  N3   double  1.168  0.020  1.168
 FUY  C3  O3   single  1.399  0.020  1.399
 FUY  C3  C4   single  1.524  0.020  1.524
 FUY  C4  O4   single  1.404  0.020  1.404
 FUY  C4  C5   single  1.532  0.020  1.532
 FUY  C5  O5   single  1.434  0.020  1.434
 FUY  C5  C6   single  1.512  0.020  1.512
 FUY  C1  H1   single  0.970  0.020  1.090
 FUY  C2  H2   single  0.970  0.020  1.090
 FUY  O2  HO2  single  0.850  0.020  0.980
 FUY  C3  H3   single  0.970  0.020  1.090
 FUY  N3  HN3  single  0.890  0.020  1.040
 FUY  O3  HO3  single  0.850  0.020  0.980
 FUY  C4  H4   single  0.970  0.020  1.090
 FUY  O4  HO4  single  0.850  0.020  0.980
 FUY  C5  H5   single  0.970  0.020  1.090
 FUY  C6  H6   single  0.970  0.020  1.090
 FUY  C6  H6A  single  0.970  0.020  1.090
 FUY  C6  H6B  single  0.970  0.020  1.090

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
 FUY  H1   C1  O5   113.00  3.000
 FUY  H1   C1  C2   110.86  3.000
 FUY  O5   C1  C2   113.05  3.000
 FUY  H1   C1  N1   106.06  3.000
 FUY  O5   C1  N1   104.90  3.000
 FUY  C2   C1  N1   108.44  3.000
 FUY  N2   N1  C1   125.20  3.000
 FUY  H2   C2  C3   109.72  3.000
 FUY  H2   C2  O2   111.92  3.000
 FUY  C3   C2  O2   112.51  3.000
 FUY  H2   C2  C1   108.75  3.000
 FUY  C3   C2  C1   106.87  3.000
 FUY  O2   C2  C1   106.84  3.000
 FUY  N3   N2  N1   170.75  3.000
 FUY  HO2  O2  C2   109.63  3.000
 FUY  H3   C3  C4   107.08  3.000
 FUY  H3   C3  O3   111.11  3.000
 FUY  C4   C3  O3   109.66  3.000
 FUY  H3   C3  C2   107.78  3.000
 FUY  C4   C3  C2   110.02  3.000
 FUY  O3   C3  C2   111.10  3.000
 FUY  HN3  N3  N2   116.05  3.000
 FUY  HO3  O3  C3   108.59  3.000
 FUY  H4   C4  C5   107.22  3.000
 FUY  H4   C4  O4   111.70  3.000
 FUY  C5   C4  O4   112.52  3.000
 FUY  H4   C4  C3   108.15  3.000
 FUY  C5   C4  C3   108.97  3.000
 FUY  O4   C4  C3   108.17  3.000
 FUY  HO4  O4  C4   108.91  3.000
 FUY  H5   C5  C6   109.00  3.000
 FUY  H5   C5  O5   109.09  3.000
 FUY  C6   C5  O5   107.15  3.000
 FUY  H5   C5  C4   107.73  3.000
 FUY  C6   C5  C4   113.66  3.000
 FUY  O5   C5  C4   110.15  3.000
 FUY  C5   O5  C1   112.17  3.000
 FUY  H6B  C6  H6A  108.07  3.000
 FUY  H6B  C6  H6   108.41  3.000
 FUY  H6A  C6  H6   107.74  3.000
 FUY  H6B  C6  C5   111.88  3.000
 FUY  H6A  C6  C5   110.84  3.000
 FUY  H6   C6  C5   109.77  3.000

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
 FUY  chir_01  C1  N1  C2  O5  positiv
 FUY  chir_02  C2  O2  C1  C3  positiv
 FUY  chir_03  C3  O3  C2  C4  negativ
 FUY  chir_04  C4  O4  C5  C3  positiv
 FUY  chir_05  C5  O5  C4  C6  positiv

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
 FUY  plan-1  C1   0.020
 FUY  plan-1  N1   0.020
 FUY  plan-1  C2   0.020
 FUY  plan-1  N2   0.020
 FUY  plan-1  N3   0.020
 FUY  plan-1  O5   0.020
 FUY  plan-1  H1   0.020
 FUY  plan-1  HN3  0.020

