# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 11:03:45 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  22  12  .  2023-02-15  2023-02-16
;
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  -0.664   1.0253  -2.1477  -2.8843
 GC1  C1    C  CH2   0  -0.213   3.8832   0.5653  -1.6600
 GC1  C2    C  CH1   0   0.010   4.4180  -0.5697  -2.5253
 GC1  C3    C  CH1   0  -0.042   3.2609  -1.2442  -3.2576
 GC1  C4    C  CH1   0   0.006   2.1782  -1.6524  -2.2606
 GC1  C5    C  CH1   0  -0.047   1.7771  -0.4161  -1.4480
 GC1  C6    C  C     0   0.510   0.7491  -0.7983  -0.4017
 GC1  O2    O  OH1   0  -0.667   5.3607  -0.0177  -3.4087
 GC1  O3    O  OH1   0  -0.660   3.6890  -2.3367  -4.0403
 GC1  O5    O  O2    0  -0.485   2.8902   0.0989  -0.7719
 GC1  O6A   O  OH1   0  -0.581  -0.4834  -0.5312  -0.7975
 GC1  O6B   O  O     0  -0.430   1.0328  -1.3002   0.6538
 GC1  H2    H  HCH1  0   0.213   4.8882  -1.3142  -1.8623
 GC1  H3    H  HCH1  0   0.242   2.8250  -0.5280  -3.9646
 GC1  H4    H  HCH1  0   0.224   2.6052  -2.3902  -1.5616
 GC1  H5    H  HCH1  0   0.257   1.3457   0.3322  -2.1293
 GC1  H11   H  HCH2  0   0.220   3.4873   1.3647  -2.3021
 GC1  HO4   H  HOH1  0   0.458   1.2724  -2.9149  -3.4117
 GC1  HO2   H  HOH1  0   0.454   5.6856  -0.7212  -3.9800
 GC1  HO3   H  HOH1  0   0.451   4.1209  -2.9819  -3.4675
 GC1  HO6A  H  HOH1  0   0.487  -1.1229  -0.8262  -0.1309
 GC1  H1    H  HCH2  0   0.259   4.6806   0.9897  -1.0491

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  1.401  0.020  1.401
 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  1.412  0.020  1.412
 GC1  C2   O2    single  1.405  0.020  1.405
 GC1  C2   H2    single  0.970  0.020  1.090
 GC1  C2   C3    single  1.526  0.020  1.526
 GC1  C3   O3    single  1.411  0.020  1.411
 GC1  C3   H3    single  0.970  0.020  1.090
 GC1  C3   C4    single  1.527  0.020  1.527
 GC1  C4   H4    single  0.970  0.020  1.090
 GC1  C4   C5    single  1.533  0.020  1.533
 GC1  C5   O5    single  1.400  0.020  1.400
 GC1  C5   H5    single  0.970  0.020  1.090
 GC1  C5   C6    single  1.516  0.020  1.516
 GC1  C6   O6B   double  1.203  0.020  1.203
 GC1  C6   O6A   single  1.322  0.020  1.322
 GC1  O2   HO2   single  0.850  0.020  0.980
 GC1  O3   HO3   single  0.850  0.020  0.980
 GC1  O6A  HO6A  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   108.31  3.000
 GC1  H11   C1   H1   107.91  3.000
 GC1  H1    C1   O5   106.89  3.000
 GC1  H11   C1   O5   110.77  3.000
 GC1  O5    C1   C2   110.98  3.000
 GC1  H1    C1   C2   110.56  3.000
 GC1  H11   C1   C2   109.66  3.000
 GC1  H2    C2   O2   110.94  3.000
 GC1  H2    C2   C3   108.27  3.000
 GC1  O2    C2   C3   112.37  3.000
 GC1  C3    C2   C1   109.60  3.000
 GC1  H2    C2   C1   108.13  3.000
 GC1  O2    C2   C1   107.45  3.000
 GC1  H3    C3   O3   105.58  3.000
 GC1  H3    C3   C4   108.28  3.000
 GC1  O3    C3   C4   111.74  3.000
 GC1  C4    C3   C2   110.01  3.000
 GC1  H3    C3   C2   108.78  3.000
 GC1  O3    C3   C2   112.23  3.000
 GC1  H4    C4   C5   107.76  3.000
 GC1  C5    C4   C3   108.42  3.000
 GC1  H4    C4   C3   108.56  3.000
 GC1  C5    C4   O4   107.80  3.000
 GC1  H4    C4   O4   111.36  3.000
 GC1  C3    C4   O4   112.78  3.000
 GC1  H5    C5   O5   111.13  3.000
 GC1  H5    C5   C6   109.46  3.000
 GC1  O5    C5   C6   107.36  3.000
 GC1  C6    C5   C4   109.88  3.000
 GC1  H5    C5   C4   108.84  3.000
 GC1  O5    C5   C4   110.15  3.000
 GC1  O6B   C6   O6A  124.55  3.000
 GC1  O6A   C6   C5   112.00  3.000
 GC1  O6B   C6   C5   123.44  3.000
 GC1  HO2   O2   C2   108.21  3.000
 GC1  HO3   O3   C3   108.92  3.000
 GC1  C5    O5   C1   112.14  3.000
 GC1  HO6A  O6A  C6   110.34  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  CONST_01  HO6A  O6A  C6  C5  180.00   0.0  0
 GC1  Var_01    H11   C1   O5  C5   59.89  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
 GC1  plan-1  HO6A  0.020

