# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:59:49 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2,6-anhydro-L-gulonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1O)C(O)=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
 GC1  GC1  '2,6-anhydro-L-gulonic acid'  D-saccharide  21  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_GC1
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
 GC1  O4   O  OH1    0  -0.672   1.0195  -2.1131  -2.9085
 GC1  C1   C  CH2    0  -0.202   3.8710   0.5905  -1.6741
 GC1  C2   C  CH1    0   0.013   4.4203  -0.5754  -2.4877
 GC1  C3   C  CH1    0  -0.042   3.2765  -1.2634  -3.2257
 GC1  C4   C  CH1    0   0.013   2.1584  -1.6146  -2.2498
 GC1  C5   C  CH1    0  -0.071   1.7400  -0.3665  -1.4783
 GC1  C6   C  C      0   0.388   0.6464  -0.6897  -0.4369
 GC1  O2   O  OH1    0  -0.671   5.3943  -0.0660  -3.3665
 GC1  O3   O  OH1    0  -0.666   3.7225  -2.3898  -3.9578
 GC1  O5   O  O2     0  -0.495   2.8615   0.1602  -0.7957
 GC1  O6A  O  OC    -1  -0.605  -0.4629  -0.1507  -0.6037
 GC1  O6B  O  O      0  -0.605   0.9819  -1.4653   0.4761
 GC1  H2   H  HCH1   0   0.203   4.8674  -1.3016  -1.7889
 GC1  H3   H  HCH1   0   0.230   2.8772  -0.5700  -3.9760
 GC1  H4   H  HCH1   0   0.197   2.5451  -2.3436  -1.5190
 GC1  H5   H  HCH1   0   0.192   1.3576   0.3777  -2.1949
 GC1  HO4  H  HOH1   0   0.449   1.2843  -2.8826  -3.4230
 GC1  HO2  H  HOH1   0   0.451   5.6946  -0.7882  -3.9278
 GC1  HO3  H  HOH1   0   0.447   4.0886  -3.0325  -3.3386
 GC1  H1   H  HCH2   0   0.245   4.6621   1.0369  -1.0681
 GC1  H11  H  HCH2   0   0.203   3.4959   1.3666  -2.3581

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
 GC1  O4  C4   single  1.407  0.020  1.407
 GC1  O4  HO4  single  0.850  0.020  0.980
 GC1  C1  C2   single  1.524  0.020  1.524
 GC1  C1  H11  single  0.970  0.020  1.090
 GC1  C1  H1   single  0.970  0.020  1.090
 GC1  C1  O5   single  1.406  0.020  1.406
 GC1  C2  O2   single  1.407  0.020  1.407
 GC1  C2  H2   single  0.970  0.020  1.090
 GC1  C2  C3   single  1.525  0.020  1.525
 GC1  C3  O3   single  1.416  0.020  1.416
 GC1  C3  H3   single  0.970  0.020  1.090
 GC1  C3  C4   single  1.525  0.020  1.525
 GC1  C4  H4   single  0.970  0.020  1.090
 GC1  C4  C5   single  1.526  0.020  1.526
 GC1  C5  O5   single  1.415  0.020  1.415
 GC1  C5  H5   single  0.970  0.020  1.090
 GC1  C5  C6   single  1.544  0.020  1.544
 GC1  C6  O6B  deloc   1.244  0.020  1.244
 GC1  C6  O6A  deloc   1.245  0.020  1.245
 GC1  O2  HO2  single  0.850  0.020  0.980
 GC1  O3  HO3  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
 GC1  HO4  O4  C4   108.11  3.000
 GC1  H11  C1  H1   107.67  3.000
 GC1  H1   C1  O5   107.38  3.000
 GC1  H11  C1  O5   111.07  3.000
 GC1  O5   C1  C2   111.00  3.000
 GC1  H1   C1  C2   110.36  3.000
 GC1  H11  C1  C2   109.30  3.000
 GC1  H2   C2  O2   110.71  3.000
 GC1  H2   C2  C3   108.28  3.000
 GC1  O2   C2  C3   112.34  3.000
 GC1  C3   C2  C1   109.46  3.000
 GC1  H2   C2  C1   108.16  3.000
 GC1  O2   C2  C1   107.81  3.000
 GC1  H3   C3  O3   105.30  3.000
 GC1  H3   C3  C4   108.44  3.000
 GC1  O3   C3  C4   112.25  3.000
 GC1  C4   C3  C2   110.13  3.000
 GC1  H3   C3  C2   108.59  3.000
 GC1  O3   C3  C2   111.90  3.000
 GC1  H4   C4  C5   107.57  3.000
 GC1  C5   C4  C3   109.65  3.000
 GC1  H4   C4  C3   108.62  3.000
 GC1  C5   C4  O4   107.74  3.000
 GC1  H4   C4  O4   111.10  3.000
 GC1  C3   C4  O4   112.05  3.000
 GC1  H5   C5  O5   109.73  3.000
 GC1  H5   C5  C6   109.52  3.000
 GC1  O5   C5  C6   108.30  3.000
 GC1  C6   C5  C4   111.34  3.000
 GC1  H5   C5  C4   108.59  3.000
 GC1  O5   C5  C4   109.34  3.000
 GC1  O6B  C6  O6A  127.50  3.000
 GC1  O6A  C6  C5   116.75  3.000
 GC1  O6B  C6  C5   115.75  3.000
 GC1  HO2  O2  C2   107.97  3.000
 GC1  HO3  O3  C3   108.53  3.000
 GC1  C5   O5  C1   112.45  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
 GC1  Var_01  H11  C1  O5  C5  58.95  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
 GC1  chir_01  C2  C1  O2  C3  positiv
 GC1  chir_02  C3  O3  C2  C4  positiv
 GC1  chir_03  C4  O4  C3  C5  negativ
 GC1  chir_04  C5  O5  C4  C6  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
 GC1  plan-1  C5   0.020
 GC1  plan-1  C6   0.020
 GC1  plan-1  O6A  0.020
 GC1  plan-1  O6B  0.020

