#
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
MUR     MUR      "MURAMIC ACID"     NON-POLYMER     33     17     .     
#
data_comp_MUR
#
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
MUR     C1      C       CH1     0       -9.086      42.815      3.299       
MUR     O1      O       OH1     0       -9.994      43.871      3.227       
MUR     C2      C       CH1     0       -7.744      43.340      3.834       
MUR     N2      N       NT2     0       -7.144      44.337      2.936       
MUR     C3      C       CH1     0       -6.783      42.175      4.097       
MUR     O3      O       O2      0       -5.651      42.699      4.799       
MUR     C4      C       CH1     0       -7.446      41.093      4.940       
MUR     O4      O       OH1     0       -6.573      39.973      5.071       
MUR     C5      C       CH1     0       -8.753      40.652      4.281       
MUR     O5      O       O2      0       -9.620      41.796      4.132       
MUR     C6      C       CH2     0       -9.519      39.622      5.083       
MUR     O6      O       OH1     0       -9.871      40.111      6.376       
MUR     C7      C       CH1     0       -4.436      42.847      4.051       
MUR     C8      C       C       0       -3.546      43.900      4.704       
MUR     O8      O       O       0       -3.263      43.744      5.908       
MUR     O9      O       OC      -1      -3.160      44.846      3.988       
MUR     C9      C       CH3     0       -3.748      41.502      4.028       
MUR     H1      H       H       0       -8.945      42.452      2.394       
MUR     HO1     H       H       0       -9.868      44.301      2.509       
MUR     H2      H       H       0       -7.921      43.776      4.703       
MUR     HN21    H       H       0       -7.097      44.011      2.110       
MUR     HN22    H       H       0       -7.641      45.074      2.923       
MUR     H3      H       H       0       -6.499      41.785      3.232       
MUR     H4      H       H       0       -7.641      41.459      5.840       
MUR     HO4     H       H       0       -6.396      39.649      4.314       
MUR     H5      H       H       0       -8.550      40.282      3.388       
MUR     H61     H       H       0       -8.973      38.814      5.181       
MUR     H62     H       H       0       -10.335     39.379      4.598       
MUR     HO6     H       H       0       -10.208     39.481      6.834       
MUR     H7      H       H       0       -4.643      43.131      3.130       
MUR     H91     H       H       0       -4.291      40.866      3.531       
MUR     H92     H       H       0       -3.630      41.182      4.940       
MUR     H93     H       H       0       -2.879      41.589      3.600       
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
MUR          C1          O1      SINGLE       n     1.394   0.010
MUR          C1          C2      SINGLE       n     1.535   0.010
MUR          C1          O5      SINGLE       n     1.419   0.010
MUR          C2          N2      SINGLE       n     1.470   0.013
MUR          C2          C3      SINGLE       n     1.532   0.010
MUR          C3          O3      SINGLE       n     1.428   0.011
MUR          C3          C4      SINGLE       n     1.522   0.010
MUR          O3          C7      SINGLE       n     1.431   0.010
MUR          C4          O4      SINGLE       n     1.425   0.010
MUR          C4          C5      SINGLE       n     1.525   0.010
MUR          C5          O5      SINGLE       n     1.441   0.010
MUR          C5          C6      SINGLE       n     1.511   0.014
MUR          C6          O6      SINGLE       n     1.426   0.020
MUR          C7          C8      SINGLE       n     1.526   0.020
MUR          C7          C9      SINGLE       n     1.511   0.010
MUR          C8          O8      DOUBLE       n     1.247   0.019
MUR          C8          O9      SINGLE       n     1.247   0.019
MUR          C1          H1      SINGLE       n     0.985   0.010
MUR          O1         HO1      SINGLE       n     0.846   0.020
MUR          C2          H2      SINGLE       n     0.988   0.020
MUR          N2        HN21      SINGLE       n     0.889   0.020
MUR          N2        HN22      SINGLE       n     0.889   0.020
MUR          C3          H3      SINGLE       n     0.989   0.018
MUR          C4          H4      SINGLE       n     0.991   0.011
MUR          O4         HO4      SINGLE       n     0.841   0.020
MUR          C5          H5      SINGLE       n     0.988   0.018
MUR          C6         H61      SINGLE       n     0.980   0.018
MUR          C6         H62      SINGLE       n     0.980   0.018
MUR          O6         HO6      SINGLE       n     0.848   0.020
MUR          C7          H7      SINGLE       n     0.985   0.014
MUR          C9         H91      SINGLE       n     0.973   0.014
MUR          C9         H92      SINGLE       n     0.973   0.014
MUR          C9         H93      SINGLE       n     0.973   0.014
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
MUR          O1          C1          C2     109.247    2.43
MUR          O1          C1          O5     109.600    2.81
MUR          O1          C1          H1     108.913    1.50
MUR          C2          C1          O5     111.350    3.00
MUR          C2          C1          H1     108.848    1.50
MUR          O5          C1          H1     109.272    1.61
MUR          C1          O1         HO1     109.112    2.54
MUR          C1          C2          N2     111.865    2.42
MUR          C1          C2          C3     110.235    1.50
MUR          C1          C2          H2     107.511    1.55
MUR          N2          C2          C3     111.315    2.25
MUR          N2          C2          H2     108.113    1.50
MUR          C3          C2          H2     107.258    1.68
MUR          C2          N2        HN21     109.984    3.00
MUR          C2          N2        HN22     109.984    3.00
MUR        HN21          N2        HN22     108.673    3.00
MUR          C2          C3          O3     107.272    1.50
MUR          C2          C3          C4     110.742    1.50
MUR          C2          C3          H3     108.987    1.50
MUR          O3          C3          C4     109.116    2.14
MUR          O3          C3          H3     109.096    1.50
MUR          C4          C3          H3     109.166    1.50
MUR          C3          O3          C7     115.175    1.50
MUR          C3          C4          O4     110.081    2.02
MUR          C3          C4          C5     110.072    1.92
MUR          C3          C4          H4     109.166    1.50
MUR          O4          C4          C5     109.072    2.07
MUR          O4          C4          H4     109.194    1.50
MUR          C5          C4          H4     109.223    1.50
MUR          C4          O4         HO4     109.564    3.00
MUR          C4          C5          O5     109.140    1.86
MUR          C4          C5          C6     112.996    1.59
MUR          C4          C5          H5     108.960    1.50
MUR          O5          C5          C6     106.879    1.50
MUR          O5          C5          H5     109.134    1.50
MUR          C6          C5          H5     109.269    1.50
MUR          C1          O5          C5     113.152    1.70
MUR          C5          C6          O6     111.299    2.09
MUR          C5          C6         H61     109.363    1.50
MUR          C5          C6         H62     109.363    1.50
MUR          O6          C6         H61     109.265    1.50
MUR          O6          C6         H62     109.265    1.50
MUR         H61          C6         H62     108.155    1.50
MUR          C6          O6         HO6     109.472    2.41
MUR          O3          C7          C8     110.427    2.31
MUR          O3          C7          C9     107.456    1.50
MUR          O3          C7          H7     109.427    1.50
MUR          C8          C7          C9     111.511    2.91
MUR          C8          C7          H7     109.227    1.50
MUR          C9          C7          H7     109.702    1.50
MUR          C7          C8          O8     117.308    1.77
MUR          C7          C8          O9     117.308    1.77
MUR          O8          C8          O9     125.385    1.50
MUR          C7          C9         H91     109.493    1.50
MUR          C7          C9         H92     109.493    1.50
MUR          C7          C9         H93     109.493    1.50
MUR         H91          C9         H92     109.425    1.50
MUR         H91          C9         H93     109.425    1.50
MUR         H92          C9         H93     109.425    1.50
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
MUR            sp3_sp3_41          C2          C1          O1         HO1      60.000   10.00     3
MUR             sp3_sp3_9          O1          C1          C2          N2     -60.000   10.00     3
MUR            sp3_sp3_44          O1          C1          O5          C5      60.000   10.00     3
MUR            sp3_sp3_70          C5          C6          O6         HO6     180.000   10.00     3
MUR             sp2_sp3_1          O8          C8          C7          O3       0.000   10.00     6
MUR            sp3_sp3_76          O3          C7          C9         H91      60.000   10.00     3
MUR            sp3_sp3_48          C1          C2          N2        HN21      60.000   10.00     3
MUR            sp3_sp3_14          N2          C2          C3          O3     180.000   10.00     3
MUR            sp3_sp3_52          C2          C3          O3          C7     180.000   10.00     3
MUR            sp3_sp3_26          O3          C3          C4          O4     -60.000   10.00     3
MUR            sp3_sp3_56          C8          C7          O3          C3      60.000   10.00     3
MUR            sp3_sp3_58          C3          C4          O4         HO4     180.000   10.00     3
MUR            sp3_sp3_35          O4          C4          C5          C6     180.000   10.00     3
MUR            sp3_sp3_61          C4          C5          C6          O6     180.000   10.00     3
MUR            sp3_sp3_39          C6          C5          O5          C1     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
MUR    chir_1    C1    O5    O1    C2    both
MUR    chir_2    C2    N2    C1    C3    both
MUR    chir_3    C3    O3    C4    C2    both
MUR    chir_4    C4    O4    C5    C3    both
MUR    chir_5    C5    O5    C4    C6    both
MUR    chir_6    C7    O3    C8    C9    both
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
MUR    plan-1          C7   0.020
MUR    plan-1          C8   0.020
MUR    plan-1          O8   0.020
MUR    plan-1          O9   0.020
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
MUR SMILES           ACDLabs              10.04 "O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C"
MUR SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O"
MUR SMILES           CACTVS               3.341 "C[CH](O[CH]1[CH](N)[CH](O)O[CH](CO)[CH]1O)C(O)=O"
MUR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)N"
MUR SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N"
MUR InChI            InChI                1.03  "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1"
MUR InChIKey         InChI                1.03  MSFSPUZXLOGKHJ-KTZFPWNASA-N
MUR ?                acedrg               203         "dictionary generator"                  
MUR ?                acedrg_database      11          "data source"                           
MUR ?                rdkit                2017.03.2   "Chemoinformatics tool"
MUR ?                refmac5              5.8.0222    "optimization tool"                     
