# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:18:08 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 6-deoxy-3-O-methyl-alpha-L-mannopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O
#
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
 MRP  MRP  6-deoxy-3-O-methyl-alpha-L-mannopyranose  L-saccharide  26  12  .  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_MRP
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
 MRP  C1   C  CH1   0   0.225   -9.4944  -2.8786  3.2770
 MRP  C2   C  CH1   0  -0.030   -9.0747  -4.3368  3.4909
 MRP  C3   C  CH1   0   0.015   -9.2623  -4.6978  4.9627
 MRP  C4   C  CH1   0   0.039  -10.6878  -4.3946  5.4132
 MRP  C5   C  CH1   0   0.023  -11.0260  -2.9337  5.1117
 MRP  C6   C  CH3   0  -0.682  -12.4756  -2.6020  5.4013
 MRP  O1   O  OH1   0  -0.664   -8.5447  -2.0729  3.9013
 MRP  O2   O  OH1   0  -0.666   -9.8707  -5.2009  2.7190
 MRP  O3   O  O2    0  -0.495   -9.0145  -6.0546  5.2360
 MRP  O4   O  OH1   0  -0.672  -10.8333  -4.5860  6.7999
 MRP  O5   O  O2    0  -0.497  -10.7956  -2.6503  3.7387
 MRP  H1   H  HCH1  0   0.230   -9.5439  -2.6672  2.2006
 MRP  H2   H  HCH1  0   0.233   -8.0146  -4.4248  3.2162
 MRP  H3   H  HCH1  0   0.220   -8.5794  -4.0670  5.5525
 MRP  H4   H  HCH1  0   0.205  -11.3856  -5.0362  4.8543
 MRP  H5   H  HCH1  0   0.212  -10.3843  -2.3015  5.7404
 MRP  H61  H  HCH3  0   0.224  -13.1480  -3.2259  4.8095
 MRP  H62  H  HCH3  0   0.236  -12.7026  -2.7624  6.4535
 MRP  H63  H  HCH3  0   0.237  -12.6854  -1.5568  5.1726
 MRP  H71  H  HCH3  0   0.210   -7.1945  -6.3652  4.2551
 MRP  H72  H  HCH3  0   0.206   -7.0707  -5.7665  5.9186
 MRP  H73  H  HCH3  0   0.236   -7.5820  -7.4351  5.6075
 MRP  HO1  H  HOH1  0   0.459   -8.7034  -1.1535  3.6606
 MRP  HO2  H  HOH1  0   0.453   -9.6501  -5.0730  1.7911
 MRP  HO4  H  HOH1  0   0.448  -10.5746  -5.4915  7.0004
 MRP  C7   C  CH3   0  -0.405   -7.6531  -6.4091  5.2484

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
 MRP  C1  C2   single  1.532  0.020  1.532
 MRP  C1  O1   single  1.393  0.020  1.393
 MRP  C1  O5   single  1.399  0.020  1.399
 MRP  C1  H1   single  0.970  0.020  1.090
 MRP  C2  C3   single  1.527  0.020  1.527
 MRP  C2  O2   single  1.406  0.020  1.406
 MRP  C2  H2   single  0.970  0.020  1.090
 MRP  C3  C4   single  1.525  0.020  1.525
 MRP  C3  O3   single  1.406  0.020  1.406
 MRP  C3  H3   single  0.970  0.020  1.090
 MRP  C4  C5   single  1.530  0.020  1.530
 MRP  C4  O4   single  1.407  0.020  1.407
 MRP  C4  H4   single  0.970  0.020  1.090
 MRP  C5  C6   single  1.515  0.020  1.515
 MRP  C5  O5   single  1.421  0.020  1.421
 MRP  C5  H5   single  0.970  0.020  1.090
 MRP  C6  H61  single  0.970  0.020  1.090
 MRP  C6  H62  single  0.970  0.020  1.090
 MRP  C6  H63  single  0.970  0.020  1.090
 MRP  C7  O3   single  1.407  0.020  1.407
 MRP  C7  H71  single  0.970  0.020  1.090
 MRP  C7  H72  single  0.970  0.020  1.090
 MRP  C7  H73  single  0.970  0.020  1.090
 MRP  O1  HO1  single  0.850  0.020  0.980
 MRP  O2  HO2  single  0.850  0.020  0.980
 MRP  O4  HO4  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
 MRP  H1   C1  O5   104.48  3.000
 MRP  H1   C1  O1   111.02  3.000
 MRP  O5   C1  O1   113.06  3.000
 MRP  H1   C1  C2   109.42  3.000
 MRP  O5   C1  C2   111.34  3.000
 MRP  O1   C1  C2   107.52  3.000
 MRP  H2   C2  O2   111.09  3.000
 MRP  H2   C2  C3   109.92  3.000
 MRP  O2   C2  C3   108.32  3.000
 MRP  H2   C2  C1   107.79  3.000
 MRP  O2   C2  C1   110.68  3.000
 MRP  C3   C2  C1   109.02  3.000
 MRP  H3   C3  O3   109.84  3.000
 MRP  H3   C3  C4   107.91  3.000
 MRP  O3   C3  C4   107.41  3.000
 MRP  H3   C3  C2   107.73  3.000
 MRP  O3   C3  C2   113.19  3.000
 MRP  C4   C3  C2   110.64  3.000
 MRP  H4   C4  O4   110.83  3.000
 MRP  H4   C4  C5   108.45  3.000
 MRP  O4   C4  C5   107.54  3.000
 MRP  H4   C4  C3   109.07  3.000
 MRP  O4   C4  C3   111.14  3.000
 MRP  C5   C4  C3   109.77  3.000
 MRP  H5   C5  O5   110.09  3.000
 MRP  H5   C5  C6   108.88  3.000
 MRP  O5   C5  C6   107.23  3.000
 MRP  H5   C5  C4   107.92  3.000
 MRP  O5   C5  C4   110.19  3.000
 MRP  C6   C5  C4   112.52  3.000
 MRP  H63  C6  H62  107.70  3.000
 MRP  H63  C6  H61  108.41  3.000
 MRP  H62  C6  H61  108.14  3.000
 MRP  H63  C6  C5   110.73  3.000
 MRP  H62  C6  C5   110.61  3.000
 MRP  H61  C6  C5   111.14  3.000
 MRP  HO1  O1  C1   109.13  3.000
 MRP  HO2  O2  C2   108.55  3.000
 MRP  C7   O3  C3   114.55  3.000
 MRP  HO4  O4  C4   107.78  3.000
 MRP  C5   O5  C1   115.92  3.000
 MRP  H73  C7  H72  108.42  3.000
 MRP  H73  C7  H71  108.03  3.000
 MRP  H72  C7  H71  107.98  3.000
 MRP  H73  C7  O3   107.66  3.000
 MRP  H72  C7  O3   111.83  3.000
 MRP  H71  C7  O3   112.78  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
 MRP  Var_01  H71  C7  O3  C3  -68.89  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
 MRP  chir_01  C1  C2  O1  O5  positiv
 MRP  chir_02  C2  O2  C1  C3  negativ
 MRP  chir_03  C3  O3  C4  C2  positiv
 MRP  chir_04  C4  O4  C3  C5  positiv
 MRP  chir_05  C5  O5  C4  C6  positiv

