global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
EVA      EVA '(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxo' non-polymer        21  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EVA
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 EVA           OXT    O    OC       -0.500      0.000    0.000    0.000
 EVA           C      C    C         0.000     -1.031    0.656   -0.266
 EVA           O      O    OC       -0.500     -0.977    1.607   -1.077
 EVA           CA     C    CH1       0.000     -2.342    0.297    0.386
 EVA           HA     H    H         0.000     -2.166    0.052    1.443
 EVA           CB     C    CH1       0.000     -2.942   -0.919   -0.320
 EVA           HB     H    H         0.000     -2.967   -0.741   -1.405
 EVA           OG     O    OH1       0.000     -2.150   -2.075   -0.042
 EVA           HOG    H    H         0.000     -1.248   -1.932   -0.360
 EVA           CG     C    CH1       0.000     -4.368   -1.135    0.199
 EVA           HG     H    H         0.000     -4.360   -1.171    1.298
 EVA           OD2    O    OH1       0.000     -4.889   -2.361   -0.319
 EVA           HOD2   H    H         0.000     -5.787   -2.494    0.012
 EVA           CD1    C    CH1       0.000     -5.238    0.033   -0.271
 EVA           HD1    H    H         0.000     -5.403   -0.049   -1.354
 EVA           OAJ    O    OH1       0.000     -6.496   -0.008    0.406
 EVA           HOAJ   H    H         0.000     -7.047    0.726    0.105
 EVA           CAE    C    C         0.000     -4.551    1.334    0.032
 EVA           OAK    O    O         0.000     -5.217    2.349    0.029
 EVA           N      N    NH1       0.000     -3.250    1.434    0.303
 EVA           HN     H    H         0.000     -2.868    2.356    0.461
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 EVA      OXT    n/a    C      START
 EVA      C      OXT    CA     .
 EVA      O      C      .      .
 EVA      CA     C      CB     .
 EVA      HA     CA     .      .
 EVA      CB     CA     CG     .
 EVA      HB     CB     .      .
 EVA      OG     CB     HOG    .
 EVA      HOG    OG     .      .
 EVA      CG     CB     CD1    .
 EVA      HG     CG     .      .
 EVA      OD2    CG     HOD2   .
 EVA      HOD2   OD2    .      .
 EVA      CD1    CG     CAE    .
 EVA      HD1    CD1    .      .
 EVA      OAJ    CD1    HOAJ   .
 EVA      HOAJ   OAJ    .      .
 EVA      CAE    CD1    N      .
 EVA      OAK    CAE    .      .
 EVA      N      CAE    HN     .
 EVA      HN     N      .      END
 EVA      N      CA     .    ADD
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.value_dist
_chem_comp_bond.value_dist_esd
 EVA      O      C         deloc       1.250    0.020
 EVA      C      OXT       deloc       1.250    0.020
 EVA      CA     C         single      1.500    0.020
 EVA      N      CAE       single      1.330    0.020
 EVA      N      CA        single      1.450    0.020
 EVA      HN     N         single      1.010    0.020
 EVA      CB     CA        single      1.524    0.020
 EVA      HA     CA        single      1.099    0.020
 EVA      OG     CB        single      1.432    0.020
 EVA      CG     CB        single      1.524    0.020
 EVA      HB     CB        single      1.099    0.020
 EVA      CD1    CG        single      1.524    0.020
 EVA      OD2    CG        single      1.432    0.020
 EVA      HG     CG        single      1.099    0.020
 EVA      HOG    OG        single      0.967    0.020
 EVA      OAK    CAE       double      1.220    0.020
 EVA      CAE    CD1       single      1.500    0.020
 EVA      OAJ    CD1       single      1.432    0.020
 EVA      HOAJ   OAJ       single      0.967    0.020
 EVA      HD1    CD1       single      1.099    0.020
 EVA      HOD2   OD2       single      0.967    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
 EVA      OXT    C      O       123.000    3.000
 EVA      OXT    C      CA      118.500    3.000
 EVA      O      C      CA      118.500    3.000
 EVA      C      CA     HA      108.810    3.000
 EVA      C      CA     CB      109.470    3.000
 EVA      C      CA     N       111.600    3.000
 EVA      HA     CA     CB      108.340    3.000
 EVA      HA     CA     N       108.550    3.000
 EVA      CB     CA     N       110.000    3.000
 EVA      CA     CB     HB      108.340    3.000
 EVA      CA     CB     OG      109.470    3.000
 EVA      CA     CB     CG      111.000    3.000
 EVA      HB     CB     OG      109.470    3.000
 EVA      HB     CB     CG      108.340    3.000
 EVA      OG     CB     CG      109.470    3.000
 EVA      CB     OG     HOG     109.470    3.000
 EVA      CB     CG     HG      108.340    3.000
 EVA      CB     CG     OD2     109.470    3.000
 EVA      CB     CG     CD1     111.000    3.000
 EVA      HG     CG     OD2     109.470    3.000
 EVA      HG     CG     CD1     108.340    3.000
 EVA      OD2    CG     CD1     109.470    3.000
 EVA      CG     OD2    HOD2    109.470    3.000
 EVA      CG     CD1    HD1     108.340    3.000
 EVA      CG     CD1    OAJ     109.470    3.000
 EVA      CG     CD1    CAE     109.470    3.000
 EVA      HD1    CD1    OAJ     109.470    3.000
 EVA      HD1    CD1    CAE     108.810    3.000
 EVA      OAJ    CD1    CAE     109.470    3.000
 EVA      CD1    OAJ    HOAJ    109.470    3.000
 EVA      CD1    CAE    OAK     120.500    3.000
 EVA      CD1    CAE    N       116.500    3.000
 EVA      OAK    CAE    N       123.000    3.000
 EVA      CAE    N      HN      120.000    3.000
 EVA      CAE    N      CA      121.500    3.000
 EVA      HN     N      CA      118.500    3.000
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
 EVA      var_1    OXT    C      CA     CB       -78.631   20.000   3
 EVA      var_2    C      CA     CB     CG       180.000   20.000   3
 EVA      var_3    CA     CB     OG     HOG      -59.984   20.000   1
 EVA      var_4    CA     CB     CG     CD1       60.000   20.000   3
 EVA      var_5    CB     CG     OD2    HOD2     179.961   20.000   1
 EVA      var_6    CB     CG     CD1    CAE      -60.000   20.000   3
 EVA      var_7    CG     CD1    OAJ    HOAJ    -179.600   20.000   1
 EVA      var_8    CG     CD1    CAE    N         30.000   20.000   3
 EVA      CONST_1  CD1    CAE    N      CA         0.000    0.000   0
 EVA      var_9    CAE    N      CA     C        150.000   20.000   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
 EVA      chir_01  CA     C      N      CB        negativ
 EVA      chir_02  CB     CA     CG     OG        positiv
 EVA      chir_03  CG     CB     CD1    OD2       negativ
 EVA      chir_04  CD1    CG     CAE    OAJ       positiv
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
 EVA      plan-1    C         0.020
 EVA      plan-1    O         0.020
 EVA      plan-1    CA        0.020
 EVA      plan-1    OXT       0.020
 EVA      plan-2    N         0.020
 EVA      plan-2    CA        0.020
 EVA      plan-2    CAE       0.020
 EVA      plan-2    HN        0.020
 EVA      plan-3    CAE       0.020
 EVA      plan-3    N         0.020
 EVA      plan-3    OAK       0.020
 EVA      plan-3    CD1       0.020
 EVA      plan-3    HN        0.020
# ------------------------------------------------------
