#
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
BMA     BMA     BETA-D-MANNOSE     D-SACCHARIDE     24     12     .     
#
data_comp_BMA
#
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.x
_chem_comp_atom.y
_chem_comp_atom.z
BMA     C6      C       CH2     0       2.436       0.577       -0.343      
BMA     C5      C       CH1     0       1.054       0.419       0.247       
BMA     C4      C       CH1     0       0.461       -0.982      0.022       
BMA     C3      C       CH1     0       -0.990      -1.034      0.497       
BMA     C2      C       CH1     0       -1.814      0.091       -0.135      
BMA     C1      C       CH1     0       -1.148      1.447       0.095       
BMA     O5      O       O2      0       0.210       1.420       -0.386      
BMA     O1      O       OH1     0       -1.864      2.461       -0.541      
BMA     O2      O       OH1     0       -2.009      -0.134      -1.530      
BMA     O3      O       OH1     0       -1.567      -2.301      0.183       
BMA     O4      O       OH1     0       1.241       -1.937      0.735       
BMA     O6      O       OH1     0       3.375       -0.285      0.295       
BMA     H61     H       H       0       2.728       1.507       -0.240      
BMA     H62     H       H       0       2.406       0.371       -1.301      
BMA     H5      H       H       0       1.093       0.597       1.218       
BMA     H4      H       H       0       0.490       -1.194      -0.941      
BMA     H3      H       H       0       -1.002      -0.917      1.481       
BMA     H2      H       H       0       -2.697      0.117       0.305       
BMA     H1      H       H       0       -1.131      1.634       1.067       
BMA     HO1     H       H       0       -1.499      3.202       -0.360      
BMA     HO2     H       H       0       -2.635      0.357       -1.803      
BMA     HO3     H       H       0       -2.313      -2.364      0.567       
BMA     HO4     H       H       0       1.001       -2.714      0.518       
BMA     HO6     H       H       0       4.053       -0.383      -0.205      
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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
BMA          C6          C5      SINGLE       n     1.511   0.014
BMA          C5          C4      SINGLE       n     1.524   0.020
BMA          C4          C3      SINGLE       n     1.520   0.016
BMA          C3          C2      SINGLE       n     1.519   0.020
BMA          C2          C1      SINGLE       n     1.516   0.020
BMA          C1          O5      SINGLE       n     1.431   0.017
BMA          C1          O1      SINGLE       n     1.392   0.020
BMA          C2          O2      SINGLE       n     1.425   0.011
BMA          C3          O3      SINGLE       n     1.427   0.014
BMA          C4          O4      SINGLE       n     1.425   0.018
BMA          C6          O6      SINGLE       n     1.426   0.020
BMA          C5          O5      SINGLE       n     1.440   0.019
BMA          C6         H61      SINGLE       n     0.980   0.018
BMA          C6         H62      SINGLE       n     0.980   0.018
BMA          C5          H5      SINGLE       n     0.988   0.018
BMA          C4          H4      SINGLE       n     0.986   0.013
BMA          C3          H3      SINGLE       n     0.991   0.012
BMA          C2          H2      SINGLE       n     0.987   0.014
BMA          C1          H1      SINGLE       n     0.990   0.020
BMA          O1         HO1      SINGLE       n     0.846   0.020
BMA          O2         HO2      SINGLE       n     0.841   0.020
BMA          O3         HO3      SINGLE       n     0.841   0.020
BMA          O4         HO4      SINGLE       n     0.841   0.020
BMA          O6         HO6      SINGLE       n     0.848   0.020
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
BMA          C5          C6          O6     111.299    2.09
BMA          C5          C6         H61     109.363    1.50
BMA          C5          C6         H62     109.363    1.50
BMA          O6          C6         H61     109.265    1.50
BMA          O6          C6         H62     109.265    1.50
BMA         H61          C6         H62     108.155    1.50
BMA          C6          C5          C4     112.996    1.59
BMA          C6          C5          O5     106.879    1.50
BMA          C6          C5          H5     109.269    1.50
BMA          C4          C5          O5     109.140    1.86
BMA          C4          C5          H5     108.960    1.50
BMA          O5          C5          H5     109.134    1.50
BMA          C5          C4          C3     110.272    1.76
BMA          C5          C4          O4     109.072    2.07
BMA          C5          C4          H4     109.223    1.50
BMA          C3          C4          O4     110.101    1.97
BMA          C3          C4          H4     109.032    1.50
BMA          O4          C4          H4     109.194    1.50
BMA          C4          C3          C2     110.687    1.67
BMA          C4          C3          O3     110.243    1.88
BMA          C4          C3          H3     108.653    1.50
BMA          C2          C3          O3     109.587    2.09
BMA          C2          C3          H3     108.712    1.50
BMA          O3          C3          H3     108.767    1.50
BMA          C3          C2          C1     111.543    1.84
BMA          C3          C2          O2     111.053    2.62
BMA          C3          C2          H2     108.505    1.50
BMA          C1          C2          O2     109.956    1.70
BMA          C1          C2          H2     107.431    2.02
BMA          O2          C2          H2     108.551    1.50
BMA          C2          C1          O5     110.495    2.07
BMA          C2          C1          O1     109.304    2.75
BMA          C2          C1          H1     109.287    1.97
BMA          O5          C1          O1     110.093    3.00
BMA          O5          C1          H1     108.645    1.60
BMA          O1          C1          H1     108.897    1.73
BMA          C1          O5          C5     113.507    1.73
BMA          C1          O1         HO1     108.606    2.51
BMA          C2          O2         HO2     109.126    2.06
BMA          C3          O3         HO3     108.895    2.41
BMA          C4          O4         HO4     109.564    3.00
BMA          C6          O6         HO6     109.472    2.41
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
BMA            sp3_sp3_40          C4          C5          C6          O6     180.000   10.00     3
BMA            sp3_sp3_61          C5          C6          O6         HO6     180.000   10.00     3
BMA             sp3_sp3_5          O4          C4          C5          C6     -60.000   10.00     3
BMA            sp3_sp3_65          C6          C5          O5          C1      60.000   10.00     3
BMA            sp3_sp3_58          C5          C4          O4         HO4     180.000   10.00     3
BMA            sp3_sp3_14          O3          C3          C4          O4     180.000   10.00     3
BMA            sp3_sp3_23          O2          C2          C3          O3     -60.000   10.00     3
BMA            sp3_sp3_55          C4          C3          O3         HO3     180.000   10.00     3
BMA            sp3_sp3_32          O1          C1          C2          O2     180.000   10.00     3
BMA            sp3_sp3_52          C3          C2          O2         HO2     180.000   10.00     3
BMA            sp3_sp3_38          O1          C1          O5          C5     -60.000   10.00     3
BMA            sp3_sp3_49          C2          C1          O1         HO1     180.000   10.00     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
BMA    chir_1    C5    O5    C4    C6    negative
BMA    chir_2    C4    O4    C5    C3    positive
BMA    chir_3    C3    O3    C2    C4    positive
BMA    chir_4    C2    O2    C1    C3    positive
BMA    chir_5    C1    O5    O1    C2    negative
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
BMA SMILES           ACDLabs              10.04 "OC1C(O)C(OC(O)C1O)CO"
BMA SMILES_CANONICAL CACTVS               3.341 "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"
BMA SMILES           CACTVS               3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
BMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O"
BMA SMILES           "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
BMA InChI            InChI                1.03  "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1"
BMA InChIKey         InChI                1.03  WQZGKKKJIJFFOK-RWOPYEJCSA-N
