# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:28:29 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: L-gulonic acid
#   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)=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
 2UF  2UF  'L-gulonic acid           '  ligand  25  13  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2UF
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
 2UF  O6A  O  O     0  -0.445  -3.3593  -0.1045  -1.4394
 2UF  C6   C  C     0   0.516  -2.9488   0.0782  -0.3202
 2UF  O6B  O  OH1   0  -0.580  -3.5167   0.8871   0.5565
 2UF  C5   C  CH1   0  -0.091  -1.7069  -0.6148   0.2191
 2UF  O5   O  OH1   0  -0.651  -1.6911  -1.9597  -0.1681
 2UF  C4   C  CH1   0  -0.017  -0.4665   0.1527  -0.2830
 2UF  O4   O  OH1   0  -0.657  -0.6174   1.5297  -0.0524
 2UF  C3   C  CH1   0  -0.009   0.8179  -0.4303   0.3120
 2UF  O3   O  OH1   0  -0.674   0.8438  -0.2822   1.7128
 2UF  C2   C  CH1   0  -0.017   2.0846   0.1566  -0.3209
 2UF  O2   O  OH1   0  -0.676   2.3353   1.4114   0.2735
 2UF  C1   C  CH2   0  -0.176   3.2623  -0.7841  -0.1133
 2UF  O1   O  OH1   0  -0.676   4.4156  -0.1430  -0.6150
 2UF  H1   H  HOH1  0   0.484  -4.2836   1.3292   0.1601
 2UF  H2   H  HCH1  0   0.275  -1.7264  -0.5990   1.3122
 2UF  H3   H  HOH1  0   0.450  -1.7153  -2.0099  -1.1311
 2UF  H4   H  HCH1  0   0.251  -0.4150   0.0296  -1.3717
 2UF  H5   H  HOH1  0   0.445  -0.5869   1.6924   0.8972
 2UF  H6   H  HCH1  0   0.244   0.8091  -1.5029   0.0878
 2UF  H7   H  HOH1  0   0.447   1.3418   0.5237   1.9031
 2UF  H8   H  HCH1  0   0.222   1.9183   0.2620  -1.4032
 2UF  H9   H  HOH1  0   0.454   3.2825   1.5820   0.2078
 2UF  H10  H  HCH2  0   0.210   3.3667  -1.0152   0.9535
 2UF  H11  H  HCH2  0   0.209   3.0598  -1.7270  -0.6364
 2UF  H12  H  HOH1  0   0.464   5.1923  -0.5577  -0.2297

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
 2UF  O1   C1   single  1.412  0.020  1.412
 2UF  O2   C2   single  1.411  0.020  1.411
 2UF  C1   C2   single  1.522  0.020  1.522
 2UF  C2   C3   single  1.533  0.020  1.533
 2UF  O3   C3   single  1.409  0.020  1.409
 2UF  C3   C4   single  1.531  0.020  1.531
 2UF  O4   C4   single  1.404  0.020  1.404
 2UF  C4   C5   single  1.543  0.020  1.543
 2UF  C5   O5   single  1.400  0.020  1.400
 2UF  C5   C6   single  1.521  0.020  1.521
 2UF  O6A  C6   double  1.206  0.020  1.206
 2UF  C6   O6B  single  1.321  0.020  1.321
 2UF  O6B  H1   single  0.850  0.020  0.980
 2UF  C5   H2   single  0.970  0.020  1.090
 2UF  O5   H3   single  0.850  0.020  0.980
 2UF  C4   H4   single  0.970  0.020  1.090
 2UF  O4   H5   single  0.850  0.020  0.980
 2UF  C3   H6   single  0.970  0.020  1.090
 2UF  O3   H7   single  0.850  0.020  0.980
 2UF  C2   H8   single  0.970  0.020  1.090
 2UF  O2   H9   single  0.850  0.020  0.980
 2UF  C1   H10  single  0.970  0.020  1.090
 2UF  C1   H11  single  0.970  0.020  1.090
 2UF  O1   H12  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
 2UF  C5   C6   O6B  113.24  3.000
 2UF  O6B  C6   O6A  124.21  3.000
 2UF  C5   C6   O6A  122.55  3.000
 2UF  H1   O6B  C6   110.35  3.000
 2UF  H2   C5   C4   109.42  3.000
 2UF  H2   C5   O5   106.90  3.000
 2UF  C4   C5   O5   112.27  3.000
 2UF  H2   C5   C6   109.47  3.000
 2UF  O5   C5   C6   110.42  3.000
 2UF  C4   C5   C6   108.33  3.000
 2UF  H3   O5   C5   109.02  3.000
 2UF  H4   C4   C3   107.67  3.000
 2UF  H4   C4   O4   106.14  3.000
 2UF  C3   C4   O4   113.56  3.000
 2UF  H4   C4   C5   107.76  3.000
 2UF  O4   C4   C5   110.37  3.000
 2UF  C3   C4   C5   111.01  3.000
 2UF  H5   O4   C4   108.90  3.000
 2UF  H6   C3   C2   107.27  3.000
 2UF  H6   C3   O3   107.85  3.000
 2UF  C2   C3   O3   110.80  3.000
 2UF  H6   C3   C4   106.65  3.000
 2UF  O3   C3   C4   111.21  3.000
 2UF  C2   C3   C4   112.77  3.000
 2UF  H7   O3   C3   107.04  3.000
 2UF  H8   C2   C1   108.09  3.000
 2UF  H8   C2   O2   110.86  3.000
 2UF  C1   C2   O2   110.78  3.000
 2UF  H8   C2   C3   108.54  3.000
 2UF  C1   C2   C3   110.28  3.000
 2UF  O2   C2   C3   108.26  3.000
 2UF  H9   O2   C2   107.64  3.000
 2UF  H11  C1   H10  107.48  3.000
 2UF  H11  C1   O1   111.82  3.000
 2UF  H10  C1   O1   111.33  3.000
 2UF  H11  C1   C2   108.86  3.000
 2UF  H10  C1   C2   109.68  3.000
 2UF  O1   C1   C2   107.64  3.000
 2UF  H12  O1   C1   108.77  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
 2UF  CONST_01  H1  O6B  C6  O6A  0.00  0.0  0

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
 2UF  chir_01  C5  C4  O5  C6  positiv
 2UF  chir_02  C4  O4  C5  C3  positiv
 2UF  chir_03  C3  O3  C4  C2  negativ
 2UF  chir_04  C2  O2  C3  C1  positiv

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
 2UF  plan-1  O6A  0.020
 2UF  plan-1  C6   0.020
 2UF  plan-1  O6B  0.020
 2UF  plan-1  C5   0.020
 2UF  plan-1  H1   0.020

