#
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
PRO   PRO       PROLINE        L-PEPTIDE        17        8        .        
#
data_comp_PRO
_chem_comp.pdbx_type        HETAIN
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_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
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
PRO     N       N       N       NT2     1       39.154      37.650      83.023      39.154      37.650      83.023      
PRO     CA      CA      C       CH1     0       38.549      38.681      82.119      38.549      38.681      82.119      
PRO     C       C       C       C       0       37.153      39.082      82.592      37.153      39.082      82.592      
PRO     O       O       O       O       0       36.439      38.200      83.122      36.439      38.200      83.122      
PRO     CB      CB      C       CH2     0       38.555      38.007      80.750      38.555      38.007      80.750      
PRO     CG      CG      C       CH2     0       38.268      36.557      81.091      38.268      36.557      81.091      
PRO     CD      CD      C       CH2     0       38.922      36.297      82.416      38.922      36.297      82.416      
PRO     OXT     OXT     O       OC      -1      36.829      40.277      82.410      36.829      40.277      82.410      
PRO     H       H       H       H       0       40.049      37.803      83.094      40.049      37.803      83.094      
PRO     H2      H2      H       H       0       38.794      37.685      83.859      38.794      37.685      83.859      
PRO     HA      HA      H       H       0       39.126      39.472      82.097      39.126      39.472      82.097      
PRO     HB3     HB3     H       H       0       39.425      38.101      80.316      39.425      38.101      80.316      
PRO     HB2     HB2     H       H       0       37.861      38.377      80.171      37.861      38.377      80.171      
PRO     HG3     HG3     H       H       0       38.638      35.963      80.408      38.638      35.963      80.408      
PRO     HG2     HG2     H       H       0       37.304      36.402      81.151      37.304      36.402      81.151      
PRO     HD3     HD3     H       H       0       38.341      35.763      82.992      38.341      35.763      82.992      
PRO     HD2     HD2     H       H       0       39.770      35.827      82.300      39.770      35.827      82.300      
loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
PRO         N    N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}
PRO        CA    C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}
PRO         C    C(C[5]C[5]N[5]H)(O)2
PRO         O    O(CC[5]O)
PRO        CB    C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}
PRO        CG    C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,3|H<1>}
PRO        CD    C[5](C[5]C[5]HH)(N[5]C[5]HH)(H)2{1|C<3>,3|H<1>}
PRO       OXT    O(CC[5]O)
PRO         H    H(N[5]C[5]2H)
PRO        H2    H(N[5]C[5]2H)
PRO        HA    H(C[5]C[5]N[5]C)
PRO       HB3    H(C[5]C[5]2H)
PRO       HB2    H(C[5]C[5]2H)
PRO       HG3    H(C[5]C[5]2H)
PRO       HG2    H(C[5]C[5]2H)
PRO       HD3    H(C[5]C[5]N[5]H)
PRO       HD2    H(C[5]C[5]N[5]H)
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PRO           N          CA      SINGLE       n     1.496  0.0142     1.496  0.0142
PRO           N          CD      SINGLE       n     1.499  0.0135     1.499  0.0135
PRO          CA           C      SINGLE       n     1.525  0.0103     1.525  0.0103
PRO          CA          CB      SINGLE       n     1.526  0.0157     1.526  0.0157
PRO           C           O      DOUBLE       n     1.252  0.0117     1.252  0.0117
PRO           C         OXT      SINGLE       n     1.252  0.0117     1.252  0.0117
PRO          CB          CG      SINGLE       n     1.516  0.0179     1.516  0.0179
PRO          CG          CD      SINGLE       n     1.497  0.0200     1.497  0.0200
PRO           N           H      SINGLE       n     1.018  0.0520     0.910  0.0200
PRO           N          H2      SINGLE       n     1.018  0.0520     0.910  0.0200
PRO          CA          HA      SINGLE       n     1.092  0.0100     0.980  0.0200
PRO          CB         HB3      SINGLE       n     1.092  0.0100     0.977  0.0145
PRO          CB         HB2      SINGLE       n     1.092  0.0100     0.977  0.0145
PRO          CG         HG3      SINGLE       n     1.092  0.0100     0.978  0.0181
PRO          CG         HG2      SINGLE       n     1.092  0.0100     0.978  0.0181
PRO          CD         HD3      SINGLE       n     1.092  0.0100     0.977  0.0199
PRO          CD         HD2      SINGLE       n     1.092  0.0100     0.977  0.0199
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
PRO          CA           N          CD     107.978    1.50
PRO          CA           N           H     109.889    3.00
PRO          CA           N          H2     109.889    3.00
PRO          CD           N           H     110.257    3.00
PRO          CD           N          H2     110.257    3.00
PRO           H           N          H2     108.772    3.00
PRO           N          CA           C     110.397    1.50
PRO           N          CA          CB     103.994    1.50
PRO           N          CA          HA     109.579    1.50
PRO           C          CA          CB     113.159    3.00
PRO           C          CA          HA     109.687    1.50
PRO          CB          CA          HA     109.910    1.89
PRO          CA           C           O     116.979    3.00
PRO          CA           C         OXT     116.979    3.00
PRO           O           C         OXT     126.043    1.52
PRO          CA          CB          CG     101.701    3.00
PRO          CA          CB         HB3     110.865    1.50
PRO          CA          CB         HB2     110.865    1.50
PRO          CG          CB         HB3     110.891    1.59
PRO          CG          CB         HB2     110.891    1.59
PRO         HB3          CB         HB2     108.880    2.25
PRO          CB          CG          CD     105.541    3.00
PRO          CB          CG         HG3     110.897    1.50
PRO          CB          CG         HG2     110.897    1.50
PRO          CD          CG         HG3     110.621    1.50
PRO          CD          CG         HG2     110.621    1.50
PRO         HG3          CG         HG2     108.871    1.50
PRO           N          CD          CG     104.386    2.30
PRO           N          CD         HD3     110.569    1.50
PRO           N          CD         HD2     110.569    1.50
PRO          CG          CD         HD3     111.131    1.62
PRO          CG          CD         HD2     111.131    1.62
PRO         HD3          CD         HD2     109.116    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
PRO                  chi1           N          CA          CB          CG     -60.000    10.0     3
PRO                  chi2          CA          CB          CG          CD     180.000    10.0     3
PRO             sp3_sp3_1          CB          CA           N          CD      60.000    10.0     3
PRO            sp3_sp3_28           N          CD          CG          CB     -60.000    10.0     3
PRO            sp3_sp3_37          CG          CD           N          CA     180.000    10.0     3
PRO             sp2_sp3_1           O           C          CA           N       0.000    10.0     6
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
PRO    chir_1    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
PRO    plan-1           C   0.020
PRO    plan-1          CA   0.020
PRO    plan-1           O   0.020
PRO    plan-1         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
PRO  SMILES            ACDLabs               10.04  "O=C(O)C1NCCC1"
PRO  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)[C@@H]1CCCN1"
PRO  SMILES            CACTVS                3.341  "OC(=O)[CH]1CCCN1"
PRO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1C[C@H](NC1)C(=O)O"
PRO  SMILES            "OpenEye OEToolkits"  1.5.0  "C1CC(NC1)C(=O)O"
PRO  InChI             InChI                 1.03   "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1"
PRO  InChIKey          InChI                 1.03   ONIBWKKTOPOVIA-BYPYZUCNSA-N
loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
PRO acedrg               277         "dictionary generator"                  
PRO acedrg_database      12          "data source"                           
PRO rdkit                2019.09.1   "Chemoinformatics tool"
PRO refmac5              5.8.0415    "optimization tool"                     
