# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 05:28:57 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-deoxy-L-tagatose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO
#
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
 CVU  CVU  '6-deoxy-L-tagatose       '  ligand  23  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CVU
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
 CVU  C1   C  CH2   0  -0.257  -2.3604  -0.7173   0.6319
 CVU  O1   O  OH1   0  -0.657  -3.5535  -1.0387  -0.0123
 CVU  C2   C  C     0   0.355  -1.5499   0.2173  -0.2139
 CVU  O2   O  O     0  -0.392  -1.9614   0.6988  -1.2421
 CVU  C3   C  CH1   0  -0.090  -0.1588   0.5781   0.3011
 CVU  O3   O  OH1   0  -0.653   0.0415   1.9640   0.2327
 CVU  C4   C  CH1   0  -0.005   0.8881  -0.2043  -0.5139
 CVU  O4   O  OH1   0  -0.664   0.5885  -1.5812  -0.4939
 CVU  C5   C  CH1   0   0.006   2.3188   0.0923  -0.0552
 CVU  O5   O  OH1   0  -0.673   2.4940  -0.2910   1.2986
 CVU  C6   C  CH3   0  -0.704   3.3478  -0.5601  -0.9635
 CVU  H1   H  HCH2  0   0.244  -2.5128  -0.2082   1.5972
 CVU  HC1  H  HCH2  0   0.234  -1.7386  -1.5940   0.8598
 CVU  HO1  H  HOH1  0   0.464  -4.0416  -1.6462   0.5508
 CVU  H3   H  HCH1  0   0.261  -0.0709   0.3006   1.3569
 CVU  HO3  H  HOH1  0   0.449  -0.1065   2.2519  -0.6760
 CVU  H4   H  HCH1  0   0.244   0.7987   0.1085  -1.5606
 CVU  HO4  H  HOH1  0   0.444   0.7428  -1.9182   0.3962
 CVU  H5   H  HCH1  0   0.232   2.4582   1.1761  -0.0955
 CVU  HO5  H  HOH1  0   0.452   2.8637  -1.1790   1.3276
 CVU  H61  H  HCH3  0   0.239   3.2171  -0.2379  -1.9967
 CVU  H62  H  HCH3  0   0.245   4.3579  -0.2882  -0.6567
 CVU  H63  H  HCH3  0   0.229   3.2662  -1.6489  -0.9429

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
 CVU  C1  O1   single  1.393  0.020  1.393
 CVU  C1  C2   single  1.499  0.020  1.499
 CVU  C2  O2   double  1.208  0.020  1.208
 CVU  C2  C3   single  1.527  0.020  1.527
 CVU  C3  O3   single  1.402  0.020  1.402
 CVU  C3  C4   single  1.540  0.020  1.540
 CVU  C4  O4   single  1.409  0.020  1.409
 CVU  C4  C5   single  1.531  0.020  1.531
 CVU  C5  O5   single  1.418  0.020  1.418
 CVU  C5  C6   single  1.520  0.020  1.520
 CVU  C1  H1   single  0.970  0.020  1.090
 CVU  C1  HC1  single  0.970  0.020  1.090
 CVU  O1  HO1  single  0.850  0.020  0.980
 CVU  C3  H3   single  0.970  0.020  1.090
 CVU  O3  HO3  single  0.850  0.020  0.980
 CVU  C4  H4   single  0.970  0.020  1.090
 CVU  O4  HO4  single  0.850  0.020  0.980
 CVU  C5  H5   single  0.970  0.020  1.090
 CVU  O5  HO5  single  0.850  0.020  0.980
 CVU  C6  H61  single  0.970  0.020  1.090
 CVU  C6  H62  single  0.970  0.020  1.090
 CVU  C6  H63  single  0.970  0.020  1.090

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
 CVU  HC1  C1  H1   105.38  3.000
 CVU  HC1  C1  C2   107.98  3.000
 CVU  H1   C1  C2   106.33  3.000
 CVU  HC1  C1  O1   113.35  3.000
 CVU  H1   C1  O1   113.15  3.000
 CVU  C2   C1  O1   110.24  3.000
 CVU  HO1  O1  C1   108.04  3.000
 CVU  C3   C2  O2   120.23  3.000
 CVU  C3   C2  C1   116.73  3.000
 CVU  O2   C2  C1   123.02  3.000
 CVU  H3   C3  C4   109.08  3.000
 CVU  H3   C3  O3   106.62  3.000
 CVU  C4   C3  O3   112.29  3.000
 CVU  H3   C3  C2   109.78  3.000
 CVU  C4   C3  C2   108.71  3.000
 CVU  O3   C3  C2   110.32  3.000
 CVU  HO3  O3  C3   108.61  3.000
 CVU  H4   C4  C5   107.88  3.000
 CVU  H4   C4  O4   105.96  3.000
 CVU  C5   C4  O4   112.56  3.000
 CVU  H4   C4  C3   107.75  3.000
 CVU  C5   C4  C3   112.22  3.000
 CVU  O4   C4  C3   110.14  3.000
 CVU  HO4  O4  C4   108.70  3.000
 CVU  H5   C5  C6   108.49  3.000
 CVU  H5   C5  O5   106.70  3.000
 CVU  C6   C5  O5   111.77  3.000
 CVU  H5   C5  C4   107.46  3.000
 CVU  C6   C5  C4   111.74  3.000
 CVU  O5   C5  C4   110.43  3.000
 CVU  HO5  O5  C5   109.00  3.000
 CVU  H63  C6  H62  108.22  3.000
 CVU  H63  C6  H61  107.67  3.000
 CVU  H62  C6  H61  107.70  3.000
 CVU  H63  C6  C5   111.48  3.000
 CVU  H62  C6  C5   110.62  3.000
 CVU  H61  C6  C5   111.00  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
 CVU  Var_01  O2  C2  C1  O1  6.32  30.0  3

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
 CVU  chir_01  C3  C2  O3  C4  positiv
 CVU  chir_02  C4  O4  C3  C5  negativ
 CVU  chir_03  C5  O5  C4  C6  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
 CVU  plan-1  C1  0.020
 CVU  plan-1  C2  0.020
 CVU  plan-1  O2  0.020
 CVU  plan-1  C3  0.020

