# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:54:12 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: alpha-D-arabinopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CO[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
 64K  64K  'alpha-D-arabinopyranose  '  D-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_64K
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
 64K  O2   O  OH1   0  -0.670  32.3734  11.8430  42.8463
 64K  C2   C  CH1   0  -0.001  32.8980  10.5398  42.8993
 64K  C3   C  CH1   0  -0.008  33.8425  10.3742  44.0880
 64K  O3   O  OH1   0  -0.668  34.9247  11.2516  43.8878
 64K  C4   C  CH1   0  -0.010  34.2638   8.9172  44.2612
 64K  O4   O  OH1   0  -0.663  35.0996   8.5617  43.1876
 64K  C5   C  CH2   0  -0.234  32.9991   8.0699  44.3245
 64K  O5   O  O2    0  -0.484  32.2013   8.2525  43.1775
 64K  C1   C  CH1   0   0.282  31.7280   9.5709  43.0449
 64K  O1   O  OH1   0  -0.655  30.9489   9.6407  41.9097
 64K  HO2  H  HOH1  0   0.447  33.1145  12.4571  42.8786
 64K  H2   H  HCH1  0   0.213  33.4371  10.2889  41.9733
 64K  H3   H  HCH1  0   0.219  33.2833  10.6497  44.9953
 64K  HO3  H  HOH1  0   0.455  35.3717  11.3888  44.7287
 64K  H4   H  HCH1  0   0.220  34.7847   8.8136  45.2254
 64K  HO4  H  HOH1  0   0.451  35.3714   7.6457  43.3027
 64K  H51  H  HCH2  0   0.212  32.4435   8.3201  45.2401
 64K  H52  H  HCH2  0   0.252  33.2468   7.0074  44.3774
 64K  H1   H  HCH1  0   0.182  31.1530   9.8422  43.9496
 64K  HO1  H  HOH1  0   0.460  30.0784   9.2739  42.0967

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
 64K  O1  C1   single  1.379  0.020  1.379
 64K  C2  C1   single  1.526  0.020  1.526
 64K  C2  O2   single  1.406  0.020  1.406
 64K  C2  C3   single  1.527  0.020  1.527
 64K  C1  O5   single  1.407  0.020  1.407
 64K  O5  C5   single  1.409  0.020  1.409
 64K  O4  C4   single  1.406  0.020  1.406
 64K  O3  C3   single  1.408  0.020  1.408
 64K  C3  C4   single  1.527  0.020  1.527
 64K  C4  C5   single  1.524  0.020  1.524
 64K  O2  HO2  single  0.850  0.020  0.980
 64K  C2  H2   single  0.970  0.020  1.090
 64K  C3  H3   single  0.970  0.020  1.090
 64K  O3  HO3  single  0.850  0.020  0.980
 64K  C4  H4   single  0.970  0.020  1.090
 64K  O4  HO4  single  0.850  0.020  0.980
 64K  C5  H51  single  0.970  0.020  1.090
 64K  C5  H52  single  0.970  0.020  1.090
 64K  C1  H1   single  0.970  0.020  1.090
 64K  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
 64K  HO2  O2  C2   107.62  3.000
 64K  H2   C2  C1   108.13  3.000
 64K  H2   C2  C3   109.10  3.000
 64K  C1   C2  C3   109.33  3.000
 64K  H2   C2  O2   111.25  3.000
 64K  C3   C2  O2   111.14  3.000
 64K  C1   C2  O2   107.82  3.000
 64K  H3   C3  C4   106.59  3.000
 64K  H3   C3  O3   110.60  3.000
 64K  C4   C3  O3   113.51  3.000
 64K  H3   C3  C2   107.47  3.000
 64K  C4   C3  C2   111.25  3.000
 64K  O3   C3  C2   107.29  3.000
 64K  HO3  O3  C3   108.77  3.000
 64K  H4   C4  C5   107.70  3.000
 64K  H4   C4  O4   111.32  3.000
 64K  C5   C4  O4   112.61  3.000
 64K  H4   C4  C3   108.65  3.000
 64K  C5   C4  C3   107.84  3.000
 64K  O4   C4  C3   108.59  3.000
 64K  HO4  O4  C4   108.50  3.000
 64K  H52  C5  H51  107.19  3.000
 64K  H52  C5  O5   107.09  3.000
 64K  H51  C5  O5   111.24  3.000
 64K  H52  C5  C4   110.78  3.000
 64K  H51  C5  C4   109.11  3.000
 64K  O5   C5  C4   111.35  3.000
 64K  C1   O5  C5   112.87  3.000
 64K  H1   C1  O1   111.55  3.000
 64K  H1   C1  O5   109.13  3.000
 64K  O1   C1  O5   108.37  3.000
 64K  H1   C1  C2   108.72  3.000
 64K  O5   C1  C2   110.24  3.000
 64K  O1   C1  C2   108.82  3.000
 64K  HO1  O1  C1   109.37  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
 64K  Var_01  H51  C5  O5  C1  58.76  30.0  1

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
 64K  chir_01  C2  C1  O2  C3  negativ
 64K  chir_02  C3  O3  C2  C4  negativ
 64K  chir_03  C4  O4  C3  C5  negativ
 64K  chir_04  C1  O5  O1  C2  positiv

