#
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
DVA     DVA      D-VALINE     "D-PEPTIDE LINKING"     19     8     .     
#
data_comp_DVA
#
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
DVA     N       N       NT3     1       13.871      9.673       9.216       
DVA     CA      C       CH1     0       14.319      9.998       7.823       
DVA     CB      C       CH1     0       15.430      9.044       7.324       
DVA     CG1     C       CH3     0       15.084      7.574       7.559       
DVA     CG2     C       CH3     0       15.772      9.291       5.854       
DVA     C       C       C       0       14.780      11.464      7.784       
DVA     O       O       O       0       15.675      11.800      8.584       
DVA     OXT     O       OC      -1      14.226      12.212      6.955       
DVA     H       H       H       0       13.454      10.388      9.603       
DVA     H2      H       H       0       14.586      9.437       9.729       
DVA     H3      H       H       0       13.276      8.982       9.202       
DVA     HA      H       H       0       13.551      9.906       7.232       
DVA     HB      H       H       0       16.242      9.244       7.853       
DVA     HG11    H       H       0       15.750      7.005       7.137       
DVA     HG12    H       H       0       14.208      7.383       7.181       
DVA     HG13    H       H       0       15.070      7.389       8.514       
DVA     HG21    H       H       0       16.250      8.527       5.487       
DVA     HG22    H       H       0       16.335      10.082      5.779       
DVA     HG23    H       H       0       14.952      9.430       5.350       
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
DVA           N          CA      SINGLE       n     1.494   0.010
DVA          CA          CB      SINGLE       n     1.541   0.010
DVA          CA           C      SINGLE       n     1.533   0.011
DVA          CB         CG1      SINGLE       n     1.521   0.014
DVA          CB         CG2      SINGLE       n     1.521   0.014
DVA           C           O      DOUBLE       n     1.247   0.019
DVA           C         OXT      SINGLE       n     1.247   0.019
DVA           N           H      SINGLE       n     0.911   0.020
DVA           N          H2      SINGLE       n     0.911   0.020
DVA           N          H3      SINGLE       n     0.911   0.020
DVA          CA          HA      SINGLE       n     0.974   0.020
DVA          CB          HB      SINGLE       n     0.989   0.018
DVA         CG1        HG11      SINGLE       n     0.973   0.015
DVA         CG1        HG12      SINGLE       n     0.973   0.015
DVA         CG1        HG13      SINGLE       n     0.973   0.015
DVA         CG2        HG21      SINGLE       n     0.973   0.015
DVA         CG2        HG22      SINGLE       n     0.973   0.015
DVA         CG2        HG23      SINGLE       n     0.973   0.015
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
DVA          CA           N           H     110.089    1.83
DVA          CA           N          H2     110.089    1.83
DVA          CA           N          H3     110.089    1.83
DVA           H           N          H2     109.028    2.41
DVA           H           N          H3     109.028    2.41
DVA          H2           N          H3     109.028    2.41
DVA           N          CA          CB     111.441    1.50
DVA           N          CA           C     108.763    1.50
DVA           N          CA          HA     108.396    1.50
DVA          CB          CA           C     111.388    1.50
DVA          CB          CA          HA     108.631    1.50
DVA           C          CA          HA     108.542    1.50
DVA          CA          CB         CG1     111.772    1.50
DVA          CA          CB         CG2     111.772    1.50
DVA          CA          CB          HB     107.252    1.50
DVA         CG1          CB         CG2     110.676    1.50
DVA         CG1          CB          HB     107.603    1.50
DVA         CG2          CB          HB     107.603    1.50
DVA          CB         CG1        HG11     109.507    1.50
DVA          CB         CG1        HG12     109.507    1.50
DVA          CB         CG1        HG13     109.507    1.50
DVA        HG11         CG1        HG12     109.411    1.50
DVA        HG11         CG1        HG13     109.411    1.50
DVA        HG12         CG1        HG13     109.411    1.50
DVA          CB         CG2        HG21     109.507    1.50
DVA          CB         CG2        HG22     109.507    1.50
DVA          CB         CG2        HG23     109.507    1.50
DVA        HG21         CG2        HG22     109.411    1.50
DVA        HG21         CG2        HG23     109.411    1.50
DVA        HG22         CG2        HG23     109.411    1.50
DVA          CA           C           O     117.133    1.50
DVA          CA           C         OXT     117.133    1.50
DVA           O           C         OXT     125.734    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
DVA             sp3_sp3_1          CB          CA           N           H     180.000   10.00     3
DVA            sp3_sp3_10           N          CA          CB         CG1     180.000   10.00     3
DVA             sp2_sp3_1           O           C          CA           N       0.000   10.00     6
DVA            sp3_sp3_19          CA          CB         CG1        HG11     180.000   10.00     3
DVA            sp3_sp3_28          CA          CB         CG2        HG21     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
DVA    chir_1    CA    N    C    CB    negative
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
DVA    plan-1           C   0.020
DVA    plan-1          CA   0.020
DVA    plan-1           O   0.020
DVA    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
DVA SMILES           ACDLabs              10.04 "O=C(O)C(N)C(C)C"
DVA SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@@H](N)C(O)=O"
DVA SMILES           CACTVS               3.341 "CC(C)[CH](N)C(O)=O"
DVA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](C(=O)O)N"
DVA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)O)N"
DVA InChI            InChI                1.03  "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1"
DVA InChIKey         InChI                1.03  KZSNJWFQEVHDMF-SCSAIBSYSA-N
DVA ?                acedrg               199         "dictionary generator"                  
DVA ?                acedrg_database      11          "data source"                           
DVA ?                rdkit                2017.03.2   "Chemoinformatics tool"
DVA ?                refmac5              5.8.0189    "optimization tool"                     
