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
CDV      CDV '3-METHYL-2-UREIDO-BUTYRIC ACID      ' non-polymer        22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDV
#
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
 CDV           OXT    O    OC       -0.500      0.000    0.000    0.000
 CDV           C      C    C         0.000     -1.067    0.598   -0.260
 CDV           O      O    OC       -0.500     -1.289    1.726    0.235
 CDV           CA     C    CH1       0.000     -2.085   -0.039   -1.170
 CDV           HA     H    H         0.000     -3.092    0.297   -0.885
 CDV           CB     C    CH1       0.000     -1.801    0.370   -2.617
 CDV           HB     H    H         0.000     -2.544   -0.095   -3.280
 CDV           CG2    C    CH3       0.000     -0.401   -0.097   -3.014
 CDV           HG23   H    H         0.000     -0.342   -1.151   -2.926
 CDV           HG22   H    H         0.000     -0.205    0.185   -4.016
 CDV           HG21   H    H         0.000      0.316    0.350   -2.375
 CDV           CG1    C    CH3       0.000     -1.887    1.892   -2.743
 CDV           HG13   H    H         0.000     -2.858    2.216   -2.468
 CDV           HG12   H    H         0.000     -1.173    2.342   -2.103
 CDV           HG11   H    H         0.000     -1.691    2.177   -3.744
 CDV           N      N    NH1       0.000     -2.004   -1.495   -1.049
 CDV           HN1    H    H         0.000     -1.386   -2.018   -1.653
 CDV           CT     C    C         0.000     -2.753   -2.139   -0.132
 CDV           OT     O    O         0.000     -3.497   -1.510    0.595
 CDV           NT     N    NH2       0.000     -2.677   -3.480   -0.021
 CDV           HT2    H    H         0.000     -2.059   -4.008   -0.624
 CDV           HT1    H    H         0.000     -3.238   -3.968    0.667
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
 CDV      OXT    n/a    C      START
 CDV      C      OXT    CA     .
 CDV      O      C      .      .
 CDV      CA     C      N      .
 CDV      HA     CA     .      .
 CDV      CB     CA     CG1    .
 CDV      HB     CB     .      .
 CDV      CG2    CB     HG21   .
 CDV      HG23   CG2    .      .
 CDV      HG22   CG2    .      .
 CDV      HG21   CG2    .      .
 CDV      CG1    CB     HG11   .
 CDV      HG13   CG1    .      .
 CDV      HG12   CG1    .      .
 CDV      HG11   CG1    .      .
 CDV      N      CA     CT     .
 CDV      HN1    N      .      .
 CDV      CT     N      NT     .
 CDV      OT     CT     .      .
 CDV      NT     CT     HT1    .
 CDV      HT2    NT     .      .
 CDV      HT1    NT     .      END
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
 CDV      NT     CT        single      1.332    0.020
 CDV      HT1    NT        single      1.010    0.020
 CDV      HT2    NT        single      1.010    0.020
 CDV      OT     CT        double      1.220    0.020
 CDV      CT     N         single      1.330    0.020
 CDV      N      CA        single      1.450    0.020
 CDV      HN1    N         single      1.010    0.020
 CDV      CB     CA        single      1.524    0.020
 CDV      CA     C         single      1.500    0.020
 CDV      HA     CA        single      1.099    0.020
 CDV      CG1    CB        single      1.524    0.020
 CDV      CG2    CB        single      1.524    0.020
 CDV      HB     CB        single      1.099    0.020
 CDV      HG11   CG1       single      1.059    0.020
 CDV      HG12   CG1       single      1.059    0.020
 CDV      HG13   CG1       single      1.059    0.020
 CDV      HG21   CG2       single      1.059    0.020
 CDV      HG22   CG2       single      1.059    0.020
 CDV      HG23   CG2       single      1.059    0.020
 CDV      O      C         deloc       1.250    0.020
 CDV      C      OXT       deloc       1.250    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
 CDV      OXT    C      O       123.000    3.000
 CDV      OXT    C      CA      118.500    3.000
 CDV      O      C      CA      118.500    3.000
 CDV      C      CA     HA      108.810    3.000
 CDV      C      CA     CB      109.470    3.000
 CDV      C      CA     N       111.600    3.000
 CDV      HA     CA     CB      108.340    3.000
 CDV      HA     CA     N       108.550    3.000
 CDV      CB     CA     N       110.000    3.000
 CDV      CA     CB     HB      108.340    3.000
 CDV      CA     CB     CG2     111.000    3.000
 CDV      CA     CB     CG1     111.000    3.000
 CDV      HB     CB     CG2     108.340    3.000
 CDV      HB     CB     CG1     108.340    3.000
 CDV      CG2    CB     CG1     111.000    3.000
 CDV      CB     CG2    HG23    109.470    3.000
 CDV      CB     CG2    HG22    109.470    3.000
 CDV      CB     CG2    HG21    109.470    3.000
 CDV      HG23   CG2    HG22    109.470    3.000
 CDV      HG23   CG2    HG21    109.470    3.000
 CDV      HG22   CG2    HG21    109.470    3.000
 CDV      CB     CG1    HG13    109.470    3.000
 CDV      CB     CG1    HG12    109.470    3.000
 CDV      CB     CG1    HG11    109.470    3.000
 CDV      HG13   CG1    HG12    109.470    3.000
 CDV      HG13   CG1    HG11    109.470    3.000
 CDV      HG12   CG1    HG11    109.470    3.000
 CDV      CA     N      HN1     118.500    3.000
 CDV      CA     N      CT      121.500    3.000
 CDV      HN1    N      CT      120.000    3.000
 CDV      N      CT     OT      123.000    3.000
 CDV      N      CT     NT      120.000    3.000
 CDV      OT     CT     NT      123.000    3.000
 CDV      CT     NT     HT2     120.000    3.000
 CDV      CT     NT     HT1     120.000    3.000
 CDV      HT2    NT     HT1     120.000    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
 CDV      var_1    OXT    C      CA     N         30.039   20.000   3
 CDV      var_2    C      CA     CB     CG1      -60.048   20.000   3
 CDV      var_3    CA     CB     CG2    HG21     -60.036   20.000   3
 CDV      var_4    CA     CB     CG1    HG11    -179.991   20.000   3
 CDV      var_5    C      CA     N      CT        89.956   20.000   3
 CDV      CONST_1  CA     N      CT     NT       180.000    0.000   0
 CDV      CONST_2  N      CT     NT     HT1      180.000    0.000   0
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
 CDV      chir_01  CA     N      CB     C         positiv
 CDV      chir_02  CB     CA     CG1    CG2       negativ
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
 CDV      plan-1    NT        0.020
 CDV      plan-1    CT        0.020
 CDV      plan-1    HT1       0.020
 CDV      plan-1    HT2       0.020
 CDV      plan-2    CT        0.020
 CDV      plan-2    NT        0.020
 CDV      plan-2    OT        0.020
 CDV      plan-2    N         0.020
 CDV      plan-2    HT2       0.020
 CDV      plan-2    HT1       0.020
 CDV      plan-2    HN1       0.020
 CDV      plan-3    N         0.020
 CDV      plan-3    CT        0.020
 CDV      plan-3    CA        0.020
 CDV      plan-3    HN1       0.020
 CDV      plan-4    C         0.020
 CDV      plan-4    CA        0.020
 CDV      plan-4    O         0.020
 CDV      plan-4    OXT       0.020
# ------------------------------------------------------
