#
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
5PG     5PG      "(2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid"     "L-PEPTIDE LINKING"     23     13     .     
#
data_comp_5PG
#
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
5PG     N       N       NT1     0       -1.874      -0.200      0.954       
5PG     CA      C       CH1     0       -1.200      0.501       -0.167      
5PG     C       C       C       0       -1.739      0.103       -1.556      
5PG     O       O       O       0       -1.790      0.994       -2.423      
5PG     CN      C       CH3     0       -3.219      0.293       1.264       
5PG     CB      C       CR6     0       0.300       0.227       -0.139      
5PG     CC1     C       CR16    0       1.225       1.272       -0.101      
5PG     CC2     C       CR16    0       0.794       -1.078      -0.151      
5PG     CD1     C       CR16    0       2.595       1.027       -0.076      
5PG     CD2     C       CR16    0       2.161       -1.337      -0.126      
5PG     CE      C       CR6     0       3.065       -0.281      -0.088      
5PG     OH      O       OH1     0       4.408       -0.528      -0.064      
5PG     OXT     O       OC      -1      -2.084      -1.082      -1.714      
5PG     H       H       H       0       -1.929      -1.057      0.751       
5PG     HA      H       H       0       -1.346      1.480       -0.046      
5PG     HN1C    H       H       0       -3.561      -0.169      2.054       
5PG     HN2C    H       H       0       -3.814      0.123       0.508       
5PG     HN3C    H       H       0       -3.185      1.253       1.441       
5PG     HC1     H       H       0       0.919       2.164       -0.093      
5PG     HC2     H       H       0       0.190       -1.802      -0.176      
5PG     HD1     H       H       0       3.204       1.746       -0.051      
5PG     HD2     H       H       0       2.475       -2.226      -0.134      
5PG     HH      H       H       0       4.614       -0.959      0.649       
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
5PG           N          CA      SINGLE       n     1.478   0.014
5PG           N          CN      SINGLE       n     1.463   0.015
5PG          CA           C      SINGLE       n     1.539   0.016
5PG          CA          CB      SINGLE       n     1.522   0.010
5PG           C           O      DOUBLE       n     1.244   0.020
5PG           C         OXT      SINGLE       n     1.244   0.020
5PG          CB         CC1      DOUBLE       y     1.389   0.010
5PG          CB         CC2      SINGLE       y     1.389   0.010
5PG         CC1         CD1      SINGLE       y     1.385   0.010
5PG         CC2         CD2      DOUBLE       y     1.385   0.010
5PG         CD1          CE      DOUBLE       y     1.383   0.010
5PG         CD2          CE      SINGLE       y     1.383   0.010
5PG          CE          OH      SINGLE       n     1.365   0.012
5PG           N           H      SINGLE       n     0.882   0.020
5PG          CA          HA      SINGLE       n     0.997   0.020
5PG          CN        HN1C      SINGLE       n     0.977   0.013
5PG          CN        HN2C      SINGLE       n     0.977   0.013
5PG          CN        HN3C      SINGLE       n     0.977   0.013
5PG         CC1         HC1      SINGLE       n     0.943   0.017
5PG         CC2         HC2      SINGLE       n     0.943   0.017
5PG         CD1         HD1      SINGLE       n     0.943   0.017
5PG         CD2         HD2      SINGLE       n     0.943   0.017
5PG          OH          HH      SINGLE       n     0.858   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
5PG          CA           N          CN     112.615    2.70
5PG          CA           N           H     106.499    3.00
5PG          CN           N           H     108.640    1.50
5PG           N          CA           C     112.134    2.59
5PG           N          CA          CB     110.394    2.07
5PG           N          CA          HA     107.854    1.50
5PG           C          CA          CB     108.609    2.87
5PG           C          CA          HA     108.384    1.50
5PG          CB          CA          HA     108.615    1.50
5PG          CA           C           O     117.168    1.50
5PG          CA           C         OXT     117.168    1.50
5PG           O           C         OXT     125.663    1.50
5PG           N          CN        HN1C     109.468    1.50
5PG           N          CN        HN2C     109.468    1.50
5PG           N          CN        HN3C     109.468    1.50
5PG        HN1C          CN        HN2C     109.279    1.79
5PG        HN1C          CN        HN3C     109.279    1.79
5PG        HN2C          CN        HN3C     109.279    1.79
5PG          CA          CB         CC1     120.885    1.50
5PG          CA          CB         CC2     120.885    1.50
5PG         CC1          CB         CC2     118.229    1.50
5PG          CB         CC1         CD1     121.447    1.50
5PG          CB         CC1         HC1     119.404    1.50
5PG         CD1         CC1         HC1     119.150    1.50
5PG          CB         CC2         CD2     121.447    1.50
5PG          CB         CC2         HC2     119.404    1.50
5PG         CD2         CC2         HC2     119.150    1.50
5PG         CC1         CD1          CE     119.711    1.50
5PG         CC1         CD1         HD1     120.226    1.50
5PG          CE         CD1         HD1     120.064    1.50
5PG         CC2         CD2          CE     119.711    1.50
5PG         CC2         CD2         HD2     120.226    1.50
5PG          CE         CD2         HD2     120.064    1.50
5PG         CD1          CE         CD2     119.456    1.50
5PG         CD1          CE          OH     120.272    2.50
5PG         CD2          CE          OH     120.272    2.50
5PG          CE          OH          HH     110.017    2.50
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
5PG             sp3_sp3_1           C          CA           N          CN     180.000   10.00     3
5PG             sp3_sp3_7        HN1C          CN           N          CA     180.000   10.00     3
5PG             sp2_sp3_1           O           C          CA           N       0.000   10.00     6
5PG             sp2_sp3_7         CC1          CB          CA           N     150.000   10.00     6
5PG       const_sp2_sp2_3          CA          CB         CC1         CD1     180.000   10.00     2
5PG              const_23          CA          CB         CC2         CD2     180.000   10.00     2
5PG       const_sp2_sp2_5          CB         CC1         CD1          CE       0.000   10.00     2
5PG              const_17          CB         CC2         CD2          CE       0.000   10.00     2
5PG              const_10         CC1         CD1          CE          OH     180.000   10.00     2
5PG              const_14         CC2         CD2          CE          OH     180.000   10.00     2
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
5PG    chir_1    N    CA    CN    H    negative
5PG    chir_2    CA    N    C    CB    positive
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
5PG    plan-1          CA   0.020
5PG    plan-1          CB   0.020
5PG    plan-1         CC1   0.020
5PG    plan-1         CC2   0.020
5PG    plan-1         CD1   0.020
5PG    plan-1         CD2   0.020
5PG    plan-1          CE   0.020
5PG    plan-1         HC1   0.020
5PG    plan-1         HC2   0.020
5PG    plan-1         HD1   0.020
5PG    plan-1         HD2   0.020
5PG    plan-1          OH   0.020
5PG    plan-2           C   0.020
5PG    plan-2          CA   0.020
5PG    plan-2           O   0.020
5PG    plan-2         OXT   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
5PG SMILES           ACDLabs              10.04 "O=C(O)C(NC)c1ccc(O)cc1"
5PG SMILES_CANONICAL CACTVS               3.352 "CN[C@H](C(O)=O)c1ccc(O)cc1"
5PG SMILES           CACTVS               3.352 "CN[CH](C(O)=O)c1ccc(O)cc1"
5PG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN[C@@H](c1ccc(cc1)O)C(=O)O"
5PG SMILES           "OpenEye OEToolkits" 1.6.1 "CNC(c1ccc(cc1)O)C(=O)O"
5PG InChI            InChI                1.03  "InChI=1S/C9H11NO3/c1-10-8(9(12)13)6-2-4-7(11)5-3-6/h2-5,8,10-11H,1H3,(H,12,13)/t8-/m0/s1"
5PG InChIKey         InChI                1.03  IGBFTIYLYPOJFU-QMMMGPOBSA-N
5PG ?                acedrg               201         "dictionary generator"                  
5PG ?                acedrg_database      11          "data source"                           
5PG ?                rdkit                2017.03.2   "Chemoinformatics tool"
5PG ?                refmac5              5.8.0189    "optimization tool"                     
