# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:09:47 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-D-galactofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[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
 GZL  GZL  'beta-D-galactofuranose   '  D-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_GZL
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
 GZL  C1   C  CH2   0  -0.150   2.6050   0.8045   0.1038
 GZL  C2   C  CH1   0  -0.029   1.5848  -0.2353  -0.3371
 GZL  C3   C  CR15  0  -0.008   0.2011   0.3842  -0.4810
 GZL  C4   C  CR15  0  -0.011  -0.8952  -0.5942  -0.9496
 GZL  C5   C  CR15  0  -0.025  -1.8613  -0.6460   0.2428
 GZL  O1   O  OH1   0  -0.672   3.8873   0.2239   0.0456
 GZL  O2   O  OH1   0  -0.665   1.5852  -1.3642   0.5033
 GZL  O3   O  O     0  -0.514  -0.2137   0.8750   0.7897
 GZL  O4   O  OH1   0  -0.667  -1.4782  -0.0798  -2.1195
 GZL  C6   C  CR15  0   0.227  -1.5979   0.6914   0.9307
 GZL  O5   O  OH1   0  -0.668  -1.4637  -1.7161   1.0647
 GZL  O6   O  OH1   0  -0.663  -2.3349   1.6751   0.2833
 GZL  H11  H  HCH2  0   0.193   2.5285   1.6742  -0.5628
 GZL  H12  H  HCH2  0   0.198   2.3660   1.1545   1.1164
 GZL  H1   H  HOH1  0   0.454   4.5243   0.8822   0.3363
 GZL  H21  H  HCH1  0   0.237   1.8756  -0.5878  -1.3337
 GZL  H31  H  HCR5  0   0.241   0.2639   1.2051  -1.2061
 GZL  H2   H  HOH1  0   0.437   1.0415  -1.1680   1.2745
 GZL  H41  H  HCR5  0   0.241  -0.4855  -1.5962  -1.1236
 GZL  H4   H  HOH1  0   0.454  -2.1007  -0.7310  -2.4574
 GZL  H51  H  HCR5  0   0.241  -2.9056  -0.7429  -0.0775
 GZL  H61  H  HCR5  0   0.235  -1.8048   0.6741   2.0076
 GZL  H5   H  HOH1  0   0.457  -2.0399  -1.7456   1.8351
 GZL  H6   H  HOH1  0   0.459  -2.2395   2.5040   0.7643

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
 GZL  C1  C2   single  1.522  0.020  1.522
 GZL  C1  O1   single  1.409  0.020  1.409
 GZL  C2  C3   single  1.523  0.020  1.523
 GZL  C2  O2   single  1.407  0.020  1.407
 GZL  C2  H21  single  0.970  0.020  1.090
 GZL  C3  C4   single  1.542  0.020  1.542
 GZL  C3  O3   single  1.424  0.020  1.424
 GZL  C4  C5   single  1.536  0.020  1.536
 GZL  C4  O4   single  1.405  0.020  1.405
 GZL  C4  H41  single  0.970  0.020  1.090
 GZL  C5  C6   single  1.527  0.020  1.527
 GZL  C5  O5   single  1.407  0.020  1.407
 GZL  C5  H51  single  0.970  0.020  1.090
 GZL  O3  C6   single  1.403  0.020  1.403
 GZL  C1  H11  single  0.970  0.020  1.090
 GZL  C1  H12  single  0.970  0.020  1.090
 GZL  O1  H1   single  0.850  0.020  0.980
 GZL  C3  H31  single  0.970  0.020  1.090
 GZL  O2  H2   single  0.850  0.020  0.980
 GZL  O4  H4   single  0.850  0.020  0.980
 GZL  C6  H61  single  0.970  0.020  1.090
 GZL  O5  H5   single  0.850  0.020  0.980
 GZL  C6  O6   single  1.389  0.020  1.389
 GZL  O6  H6   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
 GZL  H12  C1  H11  106.99  3.000
 GZL  H12  C1  O1   111.58  3.000
 GZL  H11  C1  O1   111.38  3.000
 GZL  H12  C1  C2   109.82  3.000
 GZL  H11  C1  C2   108.57  3.000
 GZL  O1   C1  C2   108.46  3.000
 GZL  H21  C2  O2   106.55  3.000
 GZL  H21  C2  C3   106.61  3.000
 GZL  O2   C2  C3   112.52  3.000
 GZL  H21  C2  C1   107.77  3.000
 GZL  O2   C2  C1   112.01  3.000
 GZL  C3   C2  C1   111.01  3.000
 GZL  H31  C3  O3   110.40  3.000
 GZL  H31  C3  C4   108.33  3.000
 GZL  O3   C3  C4   106.42  3.000
 GZL  H31  C3  C2   108.35  3.000
 GZL  O3   C3  C2   108.70  3.000
 GZL  C4   C3  C2   114.61  3.000
 GZL  H41  C4  O4   110.95  3.000
 GZL  H41  C4  C5   109.12  3.000
 GZL  O4   C4  C5   113.45  3.000
 GZL  H41  C4  C3   111.24  3.000
 GZL  O4   C4  C3   108.41  3.000
 GZL  C5   C4  C3   103.45  3.000
 GZL  H51  C5  O5   111.88  3.000
 GZL  H51  C5  C6   111.92  3.000
 GZL  O5   C5  C6   110.75  3.000
 GZL  H51  C5  C4   112.04  3.000
 GZL  O5   C5  C4   107.55  3.000
 GZL  C6   C5  C4   102.23  3.000
 GZL  H1   O1  C1   107.97  3.000
 GZL  H2   O2  C2   108.32  3.000
 GZL  C6   O3  C3   109.39  3.000
 GZL  H4   O4  C4   108.24  3.000
 GZL  H61  C6  O6   111.64  3.000
 GZL  O6   C6  O3   112.56  3.000
 GZL  H61  C6  O3   106.66  3.000
 GZL  O6   C6  C5   108.59  3.000
 GZL  H61  C6  C5   113.33  3.000
 GZL  O3   C6  C5   103.85  3.000
 GZL  H5   O5  C5   108.76  3.000
 GZL  H6   O6  C6   108.91  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
 GZL  chir_01  C2  C1  C3  O2  positiv
 GZL  chir_02  C3  O3  C4  C2  positiv
 GZL  chir_03  C4  O4  C3  C5  negativ
 GZL  chir_04  C5  O5  C4  C6  positiv
 GZL  chir_05  C6  O3  O6  C5  negativ

