# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:11:42 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  24  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.575  -3.6966  -0.6008  -0.8583
 2UF  C6   C  C      0   0.435  -2.9098   0.0191  -0.1246
 2UF  O6B  O  OC    -1  -0.601  -3.0727   1.1635   0.3628
 2UF  C5   C  CH1    0  -0.127  -1.5872  -0.6982   0.2149
 2UF  O5   O  OH1    0  -0.689  -1.4977  -1.8970  -0.5045
 2UF  C4   C  CH1    0  -0.005  -0.3815   0.2137  -0.0879
 2UF  O4   O  OH1    0  -0.707  -0.4962   1.4215   0.6261
 2UF  C3   C  CH1    0  -0.004   0.9398  -0.4541   0.3172
 2UF  O3   O  OH1    0  -0.684   1.0945  -0.4008   1.7201
 2UF  C2   C  CH1    0  -0.012   2.1582   0.1270  -0.4077
 2UF  O2   O  OH1    0  -0.664   2.3589   1.4989  -0.1593
 2UF  C1   C  CH2    0  -0.160   3.4040  -0.6898  -0.0974
 2UF  O1   O  OH1    0  -0.673   4.4637  -0.2331  -0.9065
 2UF  H2   H  HCH1   0   0.213  -1.5926  -0.9013   1.2976
 2UF  H3   H  HOH1   0   0.434  -2.3291  -1.9218  -1.0092
 2UF  H4   H  HCH1   0   0.202  -0.3644   0.3855  -1.1762
 2UF  H5   H  HOH1   0   0.445  -1.4666   1.5893   0.6849
 2UF  H6   H  HCH1   0   0.230   0.8838  -1.5088   0.0270
 2UF  H7   H  HOH1   0   0.442   0.6338   0.3978   2.0122
 2UF  H8   H  HCH1   0   0.225   1.9606   0.0418  -1.4830
 2UF  H9   H  HOH1   0   0.436   2.4690   1.6197   0.7898
 2UF  H10  H  HCH2   0   0.194   3.6453  -0.6000   0.9707
 2UF  H11  H  HCH2   0   0.191   3.1844  -1.7494  -0.2856
 2UF  H12  H  HOH1   0   0.453   5.2495  -0.7360  -0.6762

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  1.409  0.020  1.409
 2UF  O2   C2   single  1.409  0.020  1.409
 2UF  C1   C2   single  1.522  0.020  1.522
 2UF  C2   C3   single  1.532  0.020  1.532
 2UF  O3   C3   single  1.412  0.020  1.412
 2UF  C3   C4   single  1.535  0.020  1.535
 2UF  O4   C4   single  1.408  0.020  1.408
 2UF  C4   C5   single  1.542  0.020  1.542
 2UF  C5   O5   single  1.401  0.020  1.401
 2UF  C5   C6   single  1.542  0.020  1.542
 2UF  O6A  C6   deloc   1.242  0.020  1.242
 2UF  C6   O6B  deloc   1.255  0.020  1.255
 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  116.75  3.000
 2UF  O6B  C6  O6A  127.07  3.000
 2UF  C5   C6  O6A  116.19  3.000
 2UF  H2   C5  C4   107.82  3.000
 2UF  H2   C5  O5   110.32  3.000
 2UF  C4   C5  O5   110.81  3.000
 2UF  H2   C5  C6   107.33  3.000
 2UF  O5   C5  C6   109.86  3.000
 2UF  C4   C5  C6   110.63  3.000
 2UF  H3   O5  C5   103.51  3.000
 2UF  H4   C4  C3   108.37  3.000
 2UF  H4   C4  O4   111.63  3.000
 2UF  C3   C4  O4   108.03  3.000
 2UF  H4   C4  C5   107.36  3.000
 2UF  O4   C4  C5   110.12  3.000
 2UF  C3   C4  C5   111.35  3.000
 2UF  H5   O4  C4   104.85  3.000
 2UF  H6   C3  C2   106.29  3.000
 2UF  H6   C3  O3   107.77  3.000
 2UF  C2   C3  O3   111.62  3.000
 2UF  H6   C3  C4   107.76  3.000
 2UF  O3   C3  C4   109.88  3.000
 2UF  C2   C3  C4   113.24  3.000
 2UF  H7   O3  C3   106.20  3.000
 2UF  H8   C2  C1   107.80  3.000
 2UF  H8   C2  O2   105.92  3.000
 2UF  C1   C2  O2   111.73  3.000
 2UF  H8   C2  C3   106.93  3.000
 2UF  C1   C2  C3   110.54  3.000
 2UF  O2   C2  C3   113.53  3.000
 2UF  H9   O2  C2   108.20  3.000
 2UF  H11  C1  H10  106.82  3.000
 2UF  H11  C1  O1   111.38  3.000
 2UF  H10  C1  O1   111.50  3.000
 2UF  H11  C1  C2   108.61  3.000
 2UF  H10  C1  C2   109.52  3.000
 2UF  O1   C1  C2   108.94  3.000
 2UF  H12  O1  C1   107.92  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
 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

