# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:48:07 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: alpha-D-mannopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@@H]([C@@H](O)[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
 MAV  MAV  'alpha-D-mannopyranuronic acid'  D-saccharide  22  13  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MAV
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
 MAV  C1   C  CH1    0   0.244  15.8056  44.8437  50.0776
 MAV  O1   O  OH1    0  -0.664  16.3195  43.7469  50.7852
 MAV  C2   C  CH1    0  -0.041  14.3568  45.1397  50.4830
 MAV  O2   O  OH1    0  -0.668  14.0276  46.3954  49.9405
 MAV  C3   C  CH1    0   0.011  13.4329  44.0384  49.9774
 MAV  O3   O  OH1    0  -0.676  12.1113  44.4184  50.2899
 MAV  C4   C  CH1    0   0.018  13.6406  43.8210  48.4880
 MAV  O4   O  OH1    0  -0.708  12.8308  42.7548  48.0682
 MAV  C5   C  CH1    0  -0.149  15.1270  43.5284  48.2286
 MAV  O5   O  O2     0  -0.485  15.9321  44.5816  48.7226
 MAV  C6   C  C      0   0.433  15.3976  43.3178  46.7250
 MAV  O6A  O  O      0  -0.552  16.3732  43.8580  46.2023
 MAV  O6B  O  OC    -1  -0.615  14.5597  42.5609  46.1606
 MAV  H1   H  HCH1   0   0.222  16.4093  45.7436  50.2609
 MAV  HO1  H  HOH1   0   0.455  16.2524  43.9194  51.7304
 MAV  H2   H  HCH1   0   0.223  14.3060  45.1725  51.5831
 MAV  HO2  H  HOH1   0   0.448  13.0772  46.5180  50.0384
 MAV  H3   H  HCH1   0   0.202  13.7024  43.1047  50.4933
 MAV  HO3  H  HOH1   0   0.451  11.5091  43.8255  49.8279
 MAV  H4   H  HCH1   0   0.187  13.3782  44.7511  47.9571
 MAV  HO4  H  HOH1   0   0.438  13.2635  42.4718  47.2251
 MAV  H5   H  HCH1   0   0.226  15.3748  42.5814  48.7328

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
 MAV  O5   C1   single  1.386  0.020  1.386
 MAV  C1   C2   single  1.533  0.020  1.533
 MAV  C1   O1   single  1.403  0.020  1.403
 MAV  C1   H1   single  0.970  0.020  1.090
 MAV  O1   HO1  single  0.850  0.020  0.980
 MAV  O2   C2   single  1.407  0.020  1.407
 MAV  C3   C2   single  1.524  0.020  1.524
 MAV  C2   H2   single  0.970  0.020  1.090
 MAV  O2   HO2  single  0.850  0.020  0.980
 MAV  C4   C3   single  1.519  0.020  1.519
 MAV  C3   O3   single  1.410  0.020  1.410
 MAV  C3   H3   single  0.970  0.020  1.090
 MAV  O3   HO3  single  0.850  0.020  0.980
 MAV  O4   C4   single  1.403  0.020  1.403
 MAV  C5   C4   single  1.537  0.020  1.537
 MAV  C4   H4   single  0.970  0.020  1.090
 MAV  O4   HO4  single  0.850  0.020  0.980
 MAV  C6   C5   single  1.542  0.020  1.542
 MAV  C5   O5   single  1.415  0.020  1.415
 MAV  C5   H5   single  0.970  0.020  1.090
 MAV  O6A  C6   deloc   1.232  0.020  1.232
 MAV  O6B  C6   deloc   1.262  0.020  1.262

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
 MAV  H1   C1  O5   105.53  3.000
 MAV  H1   C1  C2   108.47  3.000
 MAV  O5   C1  C2   112.41  3.000
 MAV  H1   C1  O1   110.78  3.000
 MAV  C2   C1  O1   111.33  3.000
 MAV  O5   C1  O1   108.17  3.000
 MAV  HO1  O1  C1   109.24  3.000
 MAV  H2   C2  C3   108.95  3.000
 MAV  H2   C2  O2   110.35  3.000
 MAV  C3   C2  O2   112.04  3.000
 MAV  H2   C2  C1   108.26  3.000
 MAV  C3   C2  C1   110.22  3.000
 MAV  O2   C2  C1   106.94  3.000
 MAV  HO2  O2  C2   107.77  3.000
 MAV  H3   C3  C4   107.74  3.000
 MAV  H3   C3  O3   110.75  3.000
 MAV  C4   C3  O3   112.57  3.000
 MAV  H3   C3  C2   108.02  3.000
 MAV  O3   C3  C2   107.45  3.000
 MAV  C4   C3  C2   110.23  3.000
 MAV  HO3  O3  C3   108.29  3.000
 MAV  H4   C4  C5   108.03  3.000
 MAV  H4   C4  O4   111.08  3.000
 MAV  C5   C4  O4   111.29  3.000
 MAV  H4   C4  C3   108.58  3.000
 MAV  C5   C4  C3   108.95  3.000
 MAV  O4   C4  C3   108.85  3.000
 MAV  HO4  O4  C4   102.71  3.000
 MAV  H5   C5  C6   106.83  3.000
 MAV  H5   C5  O5   110.63  3.000
 MAV  C6   C5  O5   110.02  3.000
 MAV  H5   C5  C4   107.70  3.000
 MAV  O5   C5  C4   110.47  3.000
 MAV  C6   C5  C4   111.11  3.000
 MAV  C5   O5  C1   115.48  3.000
 MAV  O6B  C6  O6A  126.80  3.000
 MAV  O6B  C6  C5   113.67  3.000
 MAV  O6A  C6  C5   119.52  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
 MAV  chir_01  C1  O5  C2  O1  negativ
 MAV  chir_02  C2  O2  C1  C3  positiv
 MAV  chir_03  C3  O3  C2  C4  positiv
 MAV  chir_04  C4  O4  C3  C5  negativ
 MAV  chir_05  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
 MAV  plan-1  C5   0.020
 MAV  plan-1  C6   0.020
 MAV  plan-1  O6A  0.020
 MAV  plan-1  O6B  0.020

