# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:44:09 2019
#
#   Ligand name: 6-O-phosphono-alpha-D-mannopyranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@H](CO[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
M6P        M6P '6-O-phosphono-alpha-D-mannopyranose' d-saccharide 27 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_M6P
#
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
M6P         C1     C   CH1    0    .      -0.3556   -1.1280   -1.7901
M6P         C2     C   CH1    0    .       1.1648   -1.1617   -1.7513
M6P         C3     C   CH1    0    .       1.6887   -1.1727   -0.3558
M6P         C4     C   CH1    0    .       1.1231   -0.0451    0.4693
M6P         C5     C   CH1    0    .      -0.4026   -0.0126    0.4269
M6P         C6     C   CH2    0    .      -0.8870    1.2256    1.1440
M6P         O1     O   OH1    0    .      -0.8338   -2.3080   -1.3166
M6P         O2     O   OH1    0    .       1.6761    0.0006   -2.4286
M6P         O3     O   OH1    0    .       3.1389   -1.0424   -0.3963
M6P         O4     O   OH1    0    .       1.5412   -0.2049    1.8130
M6P         O5     O   O2     0    .      -0.9210    0.0009   -0.9590
M6P         O6     O   O2     0    .      -2.2957    1.2695    1.1088
M6P         P      P   P      0    .      -3.0607    2.4414    1.9651
M6P         O1P    O   O      0    .      -2.9025    2.1684    3.4384
M6P         O2P    O   OP    -1    .      -2.4540    3.7853    1.6328
M6P         O3P    O   OP    -1    .      -4.5294    2.4513    1.6081
M6P         H1     H   HCH1   0    .      -0.6769   -0.9992   -2.8208
M6P         H2     H   HCH1   0    .       1.5063   -2.0499   -2.2608
M6P         H3     H   HCH1   0    .       1.4269   -2.1151    0.1106
M6P         H4     H   HCH1   0    .       1.5111    0.9125    0.0779
M6P         H5     H   HCH1   0    .      -0.7883   -0.8979    0.9395
M6P         H61    H   HCH2   0    .      -0.4812    2.1168    0.6496
M6P         H62    H   HCH2   0    .      -0.5490    1.2007    2.1845
M6P         HO1    H   HOH1   0    .      -1.3489   -2.7303   -1.9861
M6P         HO2    H   HOH1   0    .       1.9479   -0.2358   -3.2906
M6P         HO3    H   HOH1   0    .       3.5360   -1.8804   -0.2154
M6P         HO4    H   HOH1   0    .       2.2256    0.4111    2.0030
#
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
M6P   C1      C2    single        1.521 0.020     1.521
M6P   C1      O1    single        1.358 0.020     1.358
M6P   C1      O5    single        1.512 0.020     1.512
M6P   C1      H1    single        0.970 0.020     1.090
M6P   C2      C3    single        1.491 0.020     1.491
M6P   C2      O2    single        1.439 0.020     1.439
M6P   C2      H2    single        0.970 0.020     1.090
M6P   C3      C4    single        1.507 0.020     1.507
M6P   C3      O3    single        1.457 0.020     1.457
M6P   C3      H3    single        0.970 0.020     1.090
M6P   C4      C5    single        1.527 0.020     1.527
M6P   C4      O4    single        1.416 0.020     1.416
M6P   C4      H4    single        0.970 0.020     1.090
M6P   C5      C6    single        1.511 0.020     1.511
M6P   C5      O5    single        1.480 0.020     1.480
M6P   C5      H5    single        0.970 0.020     1.090
M6P   C6      O6    single        1.410 0.020     1.410
M6P   C6      H61   single        0.970 0.020     1.090
M6P   C6      H62   single        0.970 0.020     1.090
M6P   O1      HO1   single        0.850 0.020     0.980
M6P   O2      HO2   single        0.850 0.020     0.980
M6P   O3      HO3   single        0.850 0.020     0.980
M6P   O4      HO4   single        0.850 0.020     0.980
M6P   O6      P     single        1.641 0.020     1.641
M6P   P       O1P   deloc         1.507 0.020     1.507
M6P   P       O2P   deloc         1.511 0.020     1.511
M6P   P       O3P   deloc         1.511 0.020     1.511
#
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
M6P   H1      C1      O5          108.80 3.000
M6P   H1      C1      O1          109.23 3.000
M6P   O5      C1      O1          108.99 3.000
M6P   H1      C1      C2          108.79 3.000
M6P   O5      C1      C2          112.11 3.000
M6P   O1      C1      C2          108.88 3.000
M6P   H2      C2      O2          109.27 3.000
M6P   H2      C2      C3          108.94 3.000
M6P   O2      C2      C3          108.76 3.000
M6P   H2      C2      C1          108.81 3.000
M6P   O2      C2      C1          108.98 3.000
M6P   C3      C2      C1          112.04 3.000
M6P   H3      C3      O3          109.29 3.000
M6P   H3      C3      C4          108.92 3.000
M6P   O3      C3      C4          108.78 3.000
M6P   H3      C3      C2          108.93 3.000
M6P   O3      C3      C2          108.86 3.000
M6P   C4      C3      C2          112.03 3.000
M6P   H4      C4      O4          109.28 3.000
M6P   H4      C4      C5          108.83 3.000
M6P   O4      C4      C5          108.89 3.000
M6P   H4      C4      C3          108.82 3.000
M6P   O4      C4      C3          108.91 3.000
M6P   C5      C4      C3          112.07 3.000
M6P   H5      C5      O5          108.84 3.000
M6P   H5      C5      C6          109.15 3.000
M6P   O5      C5      C6          108.95 3.000
M6P   H5      C5      C4          108.80 3.000
M6P   O5      C5      C4          112.11 3.000
M6P   C6      C5      C4          108.95 3.000
M6P   H62     C6      H61         109.44 3.000
M6P   H62     C6      O6          109.45 3.000
M6P   H61     C6      O6          109.46 3.000
M6P   H62     C6      C5          109.49 3.000
M6P   H61     C6      C5          109.47 3.000
M6P   O6      C6      C5          109.51 3.000
M6P   HO1     O1      C1          109.47 3.000
M6P   HO2     O2      C2          109.46 3.000
M6P   HO3     O3      C3          109.50 3.000
M6P   HO4     O4      C4          109.43 3.000
M6P   C5      O5      C1          112.15 3.000
M6P   P       O6      C6          118.36 3.000
M6P   O3P     P       O2P         109.41 3.000
M6P   O3P     P       O1P         109.52 3.000
M6P   O2P     P       O1P         109.51 3.000
M6P   O3P     P       O6          109.54 3.000
M6P   O2P     P       O6          109.46 3.000
M6P   O1P     P       O6          109.39 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
M6P Var_01         O1P     P       O6      C6          -69.35  30.0 3
M6P Var_02         H61     C6      O6      P           -66.50  30.0 1
#
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
M6P chir_01   C1      C2      O1      O5    negativ
M6P chir_02   C2      O2      C1      C3    positiv
M6P chir_03   C3      O3      C2      C4    positiv
M6P chir_04   C4      O4      C5      C3    positiv
M6P chir_05   C5      O5      C4      C6    negativ
