# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:52:14 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: alpha-L-arabinofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[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
 AHR  AHR  'alpha-L-arabinofuranose  '  L-saccharide  20  10  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AHR
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
 AHR  O5   O  OH1   0  -0.666  56.4382  22.6721  55.0205
 AHR  C5   C  CH2   0  -0.155  56.1810  23.7773  54.1881
 AHR  C4   C  CH1   0   0.011  55.4678  23.3033  52.9445
 AHR  O4   O  O2    0  -0.506  56.3173  22.4717  52.1654
 AHR  C3   C  CH1   0  -0.010  55.0647  24.4406  52.0134
 AHR  O3   O  OH1   0  -0.658  53.8686  25.0252  52.4447
 AHR  C2   C  CH1   0  -0.052  54.9993  23.7180  50.6800
 AHR  O2   O  OH1   0  -0.659  55.0749  24.6159  49.6097
 AHR  C1   C  CH1   0   0.269  56.1724  22.7463  50.7848
 AHR  O1   O  OH1   0  -0.654  55.9064  21.5940  50.0640
 AHR  HO5  H  HOH1  0   0.454  56.8578  22.9925  55.8240
 AHR  H51  H  HCH2  0   0.202  55.5380  24.5191  54.6798
 AHR  H52  H  HCH2  0   0.195  57.1041  24.2953  53.8936
 AHR  H4   H  HCH1  0   0.219  54.5643  22.7485  53.2393
 AHR  H3   H  HCH1  0   0.219  55.8796  25.1815  51.9682
 AHR  HO3  H  HOH1  0   0.456  53.7080  25.8153  51.9195
 AHR  H2   H  HCH1  0   0.222  54.0684  23.1307  50.6545
 AHR  HO2  H  HOH1  0   0.456  54.8738  24.1443  48.7953
 AHR  H1   H  HCH1  0   0.197  57.0962  23.2233  50.4274
 AHR  HO1  H  HOH1  0   0.460  56.7278  21.1147  49.9121

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
 AHR  O5  C5   single  1.407  0.020  1.407
 AHR  O5  HO5  single  0.850  0.020  0.980
 AHR  C5  C4   single  1.510  0.020  1.510
 AHR  C5  H51  single  0.970  0.020  1.090
 AHR  C5  H52  single  0.970  0.020  1.090
 AHR  C4  O4   single  1.421  0.020  1.421
 AHR  C4  C3   single  1.524  0.020  1.524
 AHR  C4  H4   single  0.970  0.020  1.090
 AHR  O4  C1   single  1.415  0.020  1.415
 AHR  C3  O3   single  1.400  0.020  1.400
 AHR  C3  C2   single  1.518  0.020  1.518
 AHR  C3  H3   single  0.970  0.020  1.090
 AHR  O3  HO3  single  0.850  0.020  0.980
 AHR  C2  O2   single  1.399  0.020  1.399
 AHR  C2  C1   single  1.527  0.020  1.527
 AHR  C2  H2   single  0.970  0.020  1.090
 AHR  O2  HO2  single  0.850  0.020  0.980
 AHR  C1  O1   single  1.385  0.020  1.385
 AHR  C1  H1   single  0.970  0.020  1.090
 AHR  O1  HO1  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
 AHR  HO5  O5  C5   108.20  3.000
 AHR  H52  C5  H51  107.07  3.000
 AHR  H52  C5  C4   108.91  3.000
 AHR  H51  C5  C4   107.72  3.000
 AHR  H52  C5  O5   112.04  3.000
 AHR  H51  C5  O5   111.89  3.000
 AHR  C4   C5  O5   109.09  3.000
 AHR  H4   C4  C3   108.83  3.000
 AHR  H4   C4  O4   110.03  3.000
 AHR  C3   C4  O4   105.06  3.000
 AHR  H4   C4  C5   108.99  3.000
 AHR  C3   C4  C5   113.19  3.000
 AHR  O4   C4  C5   110.66  3.000
 AHR  C1   O4  C4   111.10  3.000
 AHR  H3   C3  C2   108.41  3.000
 AHR  H3   C3  O3   111.33  3.000
 AHR  C2   C3  O3   115.64  3.000
 AHR  H3   C3  C4   109.34  3.000
 AHR  C2   C3  C4   101.11  3.000
 AHR  O3   C3  C4   110.46  3.000
 AHR  HO3  O3  C3   108.51  3.000
 AHR  H2   C2  C1   108.17  3.000
 AHR  H2   C2  O2   111.73  3.000
 AHR  C1   C2  O2   114.80  3.000
 AHR  H2   C2  C3   108.10  3.000
 AHR  C1   C2  C3   102.10  3.000
 AHR  O2   C2  C3   111.35  3.000
 AHR  HO2  O2  C2   108.76  3.000
 AHR  H1   C1  O1   110.68  3.000
 AHR  H1   C1  C2   110.32  3.000
 AHR  O1   C1  C2   110.25  3.000
 AHR  H1   C1  O4   108.38  3.000
 AHR  O1   C1  O4   111.47  3.000
 AHR  C2   C1  O4   105.61  3.000
 AHR  HO1  O1  C1   109.41  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
 AHR  chir_01  C4  C5  O4  C3  positiv
 AHR  chir_02  C3  O3  C4  C2  negativ
 AHR  chir_03  C2  O2  C3  C1  positiv
 AHR  chir_04  C1  O4  O1  C2  negativ

