# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:36:19 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: L-allose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
#
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
 3BU  3BU  'L-allose                 '  L-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3BU
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
 3BU  C6   C  CH2   0  -0.150  -3.0971  -0.5363  -0.2246
 3BU  O6   O  OH1   0  -0.667  -4.2128   0.0358   0.4164
 3BU  C5   C  CH1   0  -0.077  -1.8529   0.2205   0.2064
 3BU  O5   O  OH1   0  -0.689  -1.9719   1.6094  -0.0777
 3BU  C4   C  CH1   0   0.057  -0.5703  -0.3549  -0.4306
 3BU  O4   O  OH1   0  -0.670  -0.5330  -1.7549  -0.3298
 3BU  C3   C  CH1   0  -0.018   0.6913   0.2974   0.1677
 3BU  O3   O  OH1   0  -0.662   0.7274   1.6808  -0.0802
 3BU  C2   C  CH1   0  -0.114   1.9908  -0.3065  -0.4083
 3BU  O2   O  OH1   0  -0.638   2.2580  -1.5708   0.1192
 3BU  C1   C  C1    0   0.164   3.1503   0.6308  -0.1464
 3BU  O1   O  O     0  -0.421   4.0678   0.3083   0.5686
 3BU  H1   H  HCH2  0   0.168  -2.9811  -1.5930   0.0298
 3BU  H2   H  HCH2  0   0.224  -3.1861  -0.4797  -1.3210
 3BU  H3   H  HOH1  0   0.451  -4.9783  -0.5091   0.2145
 3BU  H4   H  HCH1  0   0.212  -1.7545   0.1683   1.2996
 3BU  H5   H  HOH1  0   0.428  -2.2217   1.7192  -1.0036
 3BU  H6   H  HCH1  0   0.293  -0.5882  -0.1324  -1.5058
 3BU  H7   H  HOH1  0   0.467  -0.3232  -2.0040   0.5769
 3BU  H8   H  HCH1  0   0.271   0.7044   0.0908   1.2520
 3BU  H9   H  HOH1  0   0.431  -0.1834   2.0149  -0.0336
 3BU  H10  H  HCH1  0   0.253   1.8925  -0.3664  -1.5028
 3BU  H11  H  HOH1  0   0.429   3.0160  -1.4825   0.7133
 3BU  H12  H  H     0   0.257   3.1298   1.6038  -0.6528

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
 3BU  O2  C2   single  1.396  0.020  1.396
 3BU  C2  C1   single  1.514  0.020  1.514
 3BU  C2  C3   single  1.544  0.020  1.544
 3BU  O1  C1   double  1.207  0.020  1.207
 3BU  O3  C3   single  1.406  0.020  1.406
 3BU  C3  C4   single  1.541  0.020  1.541
 3BU  O5  C5   single  1.423  0.020  1.423
 3BU  C4  O4   single  1.404  0.020  1.404
 3BU  C4  C5   single  1.543  0.020  1.543
 3BU  C5  C6   single  1.519  0.020  1.519
 3BU  O6  C6   single  1.408  0.020  1.408
 3BU  C6  H1   single  0.970  0.020  1.090
 3BU  C6  H2   single  0.970  0.020  1.090
 3BU  O6  H3   single  0.850  0.020  0.980
 3BU  C5  H4   single  0.970  0.020  1.090
 3BU  O5  H5   single  0.850  0.020  0.980
 3BU  C4  H6   single  0.970  0.020  1.090
 3BU  O4  H7   single  0.850  0.020  0.980
 3BU  C3  H8   single  0.970  0.020  1.090
 3BU  O3  H9   single  0.850  0.020  0.980
 3BU  C2  H10  single  0.970  0.020  1.090
 3BU  O2  H11  single  0.850  0.020  0.980
 3BU  C1  H12  single  0.930  0.020  1.080

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
 3BU  H2   C6  H1  106.85  3.000
 3BU  H2   C6  C5  108.86  3.000
 3BU  H1   C6  C5  109.19  3.000
 3BU  H2   C6  O6  111.60  3.000
 3BU  H1   C6  O6  111.77  3.000
 3BU  C5   C6  O6  108.51  3.000
 3BU  H3   O6  C6  107.76  3.000
 3BU  H4   C5  C4  108.57  3.000
 3BU  H4   C5  O5  104.63  3.000
 3BU  C4   C5  O5  110.55  3.000
 3BU  H4   C5  C6  109.39  3.000
 3BU  C4   C5  C6  112.20  3.000
 3BU  O5   C5  C6  111.18  3.000
 3BU  H5   O5  C5  108.92  3.000
 3BU  H6   C4  C3  107.91  3.000
 3BU  H6   C4  O4  105.83  3.000
 3BU  C3   C4  O4  111.86  3.000
 3BU  H6   C4  C5  108.36  3.000
 3BU  O4   C4  C5  111.36  3.000
 3BU  C3   C4  C5  111.24  3.000
 3BU  H7   O4  C4  109.34  3.000
 3BU  H8   C3  C2  106.45  3.000
 3BU  H8   C3  O3  110.91  3.000
 3BU  C2   C3  O3  107.30  3.000
 3BU  H8   C3  C4  108.17  3.000
 3BU  O3   C3  C4  111.66  3.000
 3BU  C2   C3  C4  112.24  3.000
 3BU  H9   O3  C3  107.81  3.000
 3BU  H10  C2  C1  105.91  3.000
 3BU  H10  C2  O2  110.10  3.000
 3BU  C1   C2  O2  110.42  3.000
 3BU  H10  C2  C3  108.48  3.000
 3BU  C1   C2  C3  109.75  3.000
 3BU  O2   C2  C3  111.98  3.000
 3BU  H11  O2  C2  107.43  3.000
 3BU  H12  C1  O1  121.64  3.000
 3BU  H12  C1  C2  117.07  3.000
 3BU  O1   C1  C2  121.28  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
 3BU  chir_01  C5  O5  C4  C6  positiv
 3BU  chir_02  C4  O4  C5  C3  negativ
 3BU  chir_03  C3  O3  C4  C2  negativ
 3BU  chir_04  C2  O2  C3  C1  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
 3BU  plan-1  C2   0.020
 3BU  plan-1  C1   0.020
 3BU  plan-1  O1   0.020
 3BU  plan-1  H12  0.020

