#
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
PLP     PLP      "PYRIDOXAL-5'-PHOSPHATE"     NON-POLYMER     24     16     .     
#
data_comp_PLP
#
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
PLP     N1      N       NRD6    0       -14.344     14.131      -7.912      
PLP     C2      C       CR6     0       -13.030     14.176      -7.684      
PLP     C2A     C       CH3     0       -12.422     15.507      -7.365      
PLP     C3      C       CR6     0       -12.255     12.991      -7.747      
PLP     O3      O       OH1     0       -10.920     13.059      -7.513      
PLP     C4      C       CR6     0       -12.890     11.765      -8.053      
PLP     C4A     C       C1      0       -12.092     10.537      -8.119      
PLP     O4A     O       O       0       -11.096     10.376      -8.787      
PLP     C5      C       CR6     0       -14.280     11.762      -8.288      
PLP     C6      C       CR16    0       -14.949     12.957      -8.204      
PLP     C5A     C       CH2     0       -15.032     10.501      -8.618      
PLP     O4P     O       O2      0       -15.089     9.613       -7.458      
PLP     P       P       P       0       -15.801     8.167       -7.537      
PLP     O1P     O       O       0       -14.928     7.325       -8.449      
PLP     O2P     O       OP      -1      -15.840     7.646       -6.113      
PLP     O3P     O       OP      -1      -17.183     8.417       -8.111      
PLP     H2A1    H       H       0       -11.478     15.410      -7.165      
PLP     H2A2    H       H       0       -12.873     15.891      -6.596      
PLP     H2A3    H       H       0       -12.528     16.100      -8.127      
PLP     HO3     H       H       0       -10.769     12.720      -6.739      
PLP     H4A     H       H       0       -12.386     9.807       -7.589      
PLP     H6      H       H       0       -15.871     12.966      -8.357      
PLP     H5A1    H       H       0       -14.590     10.031      -9.359      
PLP     H5A2    H       H       0       -15.949     10.716      -8.897      
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
PLP          N1          C2      DOUBLE       y     1.330   0.010
PLP          N1          C6      SINGLE       y     1.349   0.010
PLP          C2         C2A      SINGLE       n     1.494   0.010
PLP          C2          C3      SINGLE       y     1.400   0.015
PLP          C3          O3      SINGLE       n     1.354   0.014
PLP          C3          C4      DOUBLE       y     1.409   0.010
PLP          C4         C4A      SINGLE       n     1.464   0.011
PLP          C4          C5      SINGLE       y     1.403   0.011
PLP         C4A         O4A      DOUBLE       n     1.210   0.015
PLP          C5          C6      DOUBLE       y     1.368   0.010
PLP          C5         C5A      SINGLE       n     1.503   0.010
PLP         C5A         O4P      SINGLE       n     1.462   0.010
PLP         O4P           P      SINGLE       n     1.614   0.019
PLP           P         O1P      DOUBLE       n     1.517   0.019
PLP           P         O2P      SINGLE       n     1.517   0.019
PLP           P         O3P      SINGLE       n     1.517   0.019
PLP         C2A        H2A1      SINGLE       n     0.971   0.014
PLP         C2A        H2A2      SINGLE       n     0.971   0.014
PLP         C2A        H2A3      SINGLE       n     0.971   0.014
PLP          O3         HO3      SINGLE       n     0.858   0.020
PLP         C4A         H4A      SINGLE       n     0.949   0.020
PLP          C6          H6      SINGLE       n     0.935   0.020
PLP         C5A        H5A1      SINGLE       n     0.982   0.011
PLP         C5A        H5A2      SINGLE       n     0.982   0.011
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
PLP          C2          N1          C6     119.423    1.60
PLP          N1          C2         C2A     119.020    1.50
PLP          N1          C2          C3     120.363    1.50
PLP         C2A          C2          C3     120.617    1.50
PLP          C2         C2A        H2A1     109.484    1.50
PLP          C2         C2A        H2A2     109.484    1.50
PLP          C2         C2A        H2A3     109.484    1.50
PLP        H2A1         C2A        H2A2     109.339    1.66
PLP        H2A1         C2A        H2A3     109.339    1.66
PLP        H2A2         C2A        H2A3     109.339    1.66
PLP          C2          C3          O3     118.258    1.71
PLP          C2          C3          C4     119.630    1.50
PLP          O3          C3          C4     122.112    1.50
PLP          C3          O3         HO3     108.001    2.98
PLP          C3          C4         C4A     119.703    1.50
PLP          C3          C4          C5     118.922    1.50
PLP         C4A          C4          C5     121.375    2.22
PLP          C4         C4A         O4A     125.762    1.85
PLP          C4         C4A         H4A     116.796    1.55
PLP         O4A         C4A         H4A     117.442    1.69
PLP          C4          C5          C6     118.395    1.50
PLP          C4          C5         C5A     121.689    1.50
PLP          C6          C5         C5A     119.916    1.59
PLP          N1          C6          C5     123.267    1.50
PLP          N1          C6          H6     118.102    1.50
PLP          C5          C6          H6     118.631    1.50
PLP          C5         C5A         O4P     110.538    2.24
PLP          C5         C5A        H5A1     109.800    1.50
PLP          C5         C5A        H5A2     109.800    1.50
PLP         O4P         C5A        H5A1     108.933    1.90
PLP         O4P         C5A        H5A2     108.933    1.90
PLP        H5A1         C5A        H5A2     108.248    1.50
PLP         C5A         O4P           P     121.496    2.55
PLP         O4P           P         O1P     105.808    2.07
PLP         O4P           P         O2P     105.808    2.07
PLP         O4P           P         O3P     105.808    2.07
PLP         O1P           P         O2P     112.864    1.69
PLP         O1P           P         O3P     112.864    1.69
PLP         O2P           P         O3P     112.864    1.69
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
PLP       const_sp2_sp2_2         C2A          C2          N1          C6     180.000   10.00     2
PLP              const_19          C5          C6          N1          C2       0.000   10.00     2
PLP             sp3_sp3_1          C5         C5A         O4P           P     180.000   10.00     3
PLP             sp3_sp3_4         C5A         O4P           P         O1P     180.000   10.00     3
PLP             sp2_sp3_1          N1          C2         C2A        H2A1     150.000   10.00     6
PLP       const_sp2_sp2_6         C2A          C2          C3          O3       0.000   10.00     2
PLP              const_10          O3          C3          C4         C4A       0.000   10.00     2
PLP             sp2_sp2_1          C3          C4         C4A         O4A     180.000   10.00     2
PLP              const_14         C4A          C4          C5         C5A       0.000   10.00     2
PLP            sp2_sp3_10          C4          C5         C5A         O4P     -90.000   10.00     6
PLP              const_17         C5A          C5          C6          N1     180.000   10.00     2
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
PLP    plan-1          C2   0.020
PLP    plan-1         C2A   0.020
PLP    plan-1          C3   0.020
PLP    plan-1          C4   0.020
PLP    plan-1         C4A   0.020
PLP    plan-1          C5   0.020
PLP    plan-1         C5A   0.020
PLP    plan-1          C6   0.020
PLP    plan-1          H6   0.020
PLP    plan-1          N1   0.020
PLP    plan-1          O3   0.020
PLP    plan-2          C4   0.020
PLP    plan-2         C4A   0.020
PLP    plan-2         H4A   0.020
PLP    plan-2         O4A   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
PLP SMILES           ACDLabs              10.04 "O=P(O)(O)OCc1cnc(c(O)c1C=O)C"
PLP SMILES_CANONICAL CACTVS               3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O"
PLP SMILES           CACTVS               3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O"
PLP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O"
PLP SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O"
PLP InChI            InChI                1.03  "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)"
PLP InChIKey         InChI                1.03  NGVDGCNFYWLIFO-UHFFFAOYSA-N
PLP ?                acedrg               203         "dictionary generator"                  
PLP ?                acedrg_database      11          "data source"                           
PLP ?                rdkit                2017.03.2   "Chemoinformatics tool"
PLP ?                refmac5              5.8.0222    "optimization tool"                     
