# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:02:26 2019
#
#   Ligand name: 6-deoxy-1-O-phosphono-alpha-L-mannopyranose
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O[P](O)(O)=O)[C@H](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
RHA        RHA '6-deoxy-1-O-phosphono-alpha-L-mannopyranose' saccharide 26 15 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_RHA
#
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
RHA         C1     C   CH1    0    .      -0.5728    0.3142   -1.1699
RHA         O1     O   O2     0    .      -1.0081    1.5155   -0.7043
RHA         C2     C   CH1    0    .       0.9487    0.3015   -1.1536
RHA         O2     O   OH1    0    .       1.4115   -0.8904   -1.8211
RHA         C3     C   CH1    0    .       1.4910    0.3181    0.2272
RHA         O3     O   OH1    0    .       2.9338    0.1443    0.1665
RHA         C4     C   CH1    0    .       0.9085   -0.7714    1.0723
RHA         O4     O   OH1    0    .       1.3535   -0.5980    2.4211
RHA         C5     C   CH1    0    .      -0.6208   -0.7592    1.0513
RHA         O5     O   O2     0    .      -1.1562   -0.7776   -0.3195
RHA         C6     C   CH3    0    .      -1.1256   -1.9635    1.7854
RHA         P      P   P      0    .      -2.1693    2.3100   -1.5526
RHA         O1P    O   O      0    .      -2.7853    3.3796   -0.6825
RHA         O2P    O   OP    -1    .      -1.5525    2.9482   -2.7737
RHA         O3P    O   OP    -1    .      -3.2373    1.3327   -1.9807
RHA         H1     H   HCH1   0    .      -0.9133    0.1823   -2.1921
RHA         H2     H   HCH1   0    .       1.3125    1.1726   -1.6839
RHA         HO2    H   HOH1   0    .       1.7171   -0.6682   -2.6862
RHA         H3     H   HCH1   0    .       1.2645    1.2742    0.6818
RHA         HO3    H   HOH1   0    .       3.3578    0.9151    0.5057
RHA         H4     H   HCH1   0    .       1.2568   -1.7276    0.7009
RHA         HO4    H   HOH1   0    .       1.8990   -1.3258    2.6679
RHA         H5     H   HCH1   0    .      -0.9708    0.1365    1.5520
RHA         H61    H   HCH3   0    .      -0.8375   -1.8976    2.8303
RHA         H62    H   HCH3   0    .      -0.6971   -2.8601    1.3476
RHA         H63    H   HCH3   0    .      -2.2082   -2.0057    1.7102
#
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
RHA   C1      O1    single        1.360 0.020     1.360
RHA   C1      C2    single        1.522 0.020     1.522
RHA   C1      O5    single        1.502 0.020     1.502
RHA   C1      H1    single        0.970 0.020     1.090
RHA   O1      P     single        1.643 0.020     1.643
RHA   C2      O2    single        1.442 0.020     1.442
RHA   C2      C3    single        1.484 0.020     1.484
RHA   C2      H2    single        0.970 0.020     1.090
RHA   O2      HO2   single        0.850 0.020     0.980
RHA   C3      O3    single        1.455 0.020     1.455
RHA   C3      C4    single        1.497 0.020     1.497
RHA   C3      H3    single        0.970 0.020     1.090
RHA   O3      HO3   single        0.850 0.020     0.980
RHA   C4      O4    single        1.431 0.020     1.431
RHA   C4      C5    single        1.529 0.020     1.529
RHA   C4      H4    single        0.970 0.020     1.090
RHA   O4      HO4   single        0.850 0.020     0.980
RHA   C5      O5    single        1.472 0.020     1.472
RHA   C5      C6    single        1.498 0.020     1.498
RHA   C5      H5    single        0.970 0.020     1.090
RHA   C6      H61   single        0.970 0.020     1.090
RHA   C6      H62   single        0.970 0.020     1.090
RHA   C6      H63   single        0.970 0.020     1.090
RHA   P       O1P   deloc         1.510 0.020     1.510
RHA   P       O2P   deloc         1.510 0.020     1.510
RHA   P       O3P   deloc         1.510 0.020     1.510
#
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
RHA   H1      C1      O5          108.84 3.000
RHA   H1      C1      C2          108.84 3.000
RHA   O5      C1      C2          112.11 3.000
RHA   H1      C1      O1          109.23 3.000
RHA   O5      C1      O1          108.90 3.000
RHA   C2      C1      O1          108.89 3.000
RHA   P       O1      C1          118.47 3.000
RHA   H2      C2      C3          108.91 3.000
RHA   H2      C2      O2          109.29 3.000
RHA   C3      C2      O2          108.82 3.000
RHA   H2      C2      C1          108.91 3.000
RHA   C3      C2      C1          112.05 3.000
RHA   O2      C2      C1          108.83 3.000
RHA   HO2     O2      C2          109.47 3.000
RHA   H3      C3      C4          108.92 3.000
RHA   H3      C3      O3          109.30 3.000
RHA   C4      C3      O3          108.82 3.000
RHA   H3      C3      C2          108.92 3.000
RHA   C4      C3      C2          112.03 3.000
RHA   O3      C3      C2          108.81 3.000
RHA   HO3     O3      C3          109.48 3.000
RHA   H4      C4      C5          108.89 3.000
RHA   H4      C4      O4          109.28 3.000
RHA   C5      C4      O4          108.84 3.000
RHA   H4      C4      C3          108.89 3.000
RHA   C5      C4      C3          112.06 3.000
RHA   O4      C4      C3          108.84 3.000
RHA   HO4     O4      C4          109.47 3.000
RHA   H5      C5      C6          109.22 3.000
RHA   H5      C5      O5          108.84 3.000
RHA   C6      C5      O5          108.89 3.000
RHA   H5      C5      C4          108.84 3.000
RHA   C6      C5      C4          108.90 3.000
RHA   O5      C5      C4          112.11 3.000
RHA   C5      O5      C1          112.15 3.000
RHA   H63     C6      H62         109.47 3.000
RHA   H63     C6      H61         109.47 3.000
RHA   H62     C6      H61         109.47 3.000
RHA   H63     C6      C5          109.47 3.000
RHA   H62     C6      C5          109.47 3.000
RHA   H61     C6      C5          109.47 3.000
RHA   O3P     P       O2P         109.47 3.000
RHA   O3P     P       O1P         109.47 3.000
RHA   O2P     P       O1P         109.47 3.000
RHA   O3P     P       O1          109.47 3.000
RHA   O2P     P       O1          109.47 3.000
RHA   O1P     P       O1          109.47 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
RHA Var_01         O1P     P       O1      C1          163.48  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
RHA chir_01   C1      O1      C2      O5    negativ
RHA chir_02   C2      O2      C1      C3    negativ
RHA chir_03   C3      O3      C2      C4    negativ
RHA chir_04   C4      O4      C5      C3    negativ
RHA chir_05   C5      O5      C4      C6    positiv
