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
CDE      CDE '1,2-DIMETHYL-PROPYLAMINE            ' non-polymer        19   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDE
#
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
 CDE           C      C    CH3       0.000      0.000    0.000    0.000
 CDE           HC1    H    H         0.000      0.331   -0.087   -1.003
 CDE           HC2    H    H         0.000      0.500    0.809    0.467
 CDE           HC3    H    H         0.000      0.217   -0.896    0.521
 CDE           CA     C    CH1       0.000     -1.509    0.251    0.021
 CDE           HA     H    H         0.000     -1.733    1.181   -0.520
 CDE           N      N    NH2       0.000     -2.200   -0.870   -0.627
 CDE           H2     H    H         0.000     -1.670   -1.602   -1.085
 CDE           H      H    H         0.000     -3.212   -0.919   -0.622
 CDE           CB     C    CH1       0.000     -1.986    0.375    1.468
 CDE           HB     H    H         0.000     -1.469    1.214    1.954
 CDE           CG2    C    CH3       0.000     -1.673   -0.920    2.220
 CDE           HG23   H    H         0.000     -0.629   -1.094    2.207
 CDE           HG22   H    H         0.000     -2.003   -0.835    3.223
 CDE           HG21   H    H         0.000     -2.171   -1.730    1.753
 CDE           CG1    C    CH3       0.000     -3.494    0.624    1.490
 CDE           HG13   H    H         0.000     -3.712    1.520    0.969
 CDE           HG12   H    H         0.000     -3.994   -0.185    1.023
 CDE           HG11   H    H         0.000     -3.824    0.711    2.493
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
 CDE      C      n/a    CA     START
 CDE      HC1    C      .      .
 CDE      HC2    C      .      .
 CDE      HC3    C      .      .
 CDE      CA     C      CB     .
 CDE      HA     CA     .      .
 CDE      N      CA     H      .
 CDE      H2     N      .      .
 CDE      H      N      .      .
 CDE      CB     CA     CG1    .
 CDE      HB     CB     .      .
 CDE      CG2    CB     HG21   .
 CDE      HG23   CG2    .      .
 CDE      HG22   CG2    .      .
 CDE      HG21   CG2    .      .
 CDE      CG1    CB     HG11   .
 CDE      HG13   CG1    .      .
 CDE      HG12   CG1    .      .
 CDE      HG11   CG1    .      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
 CDE      N      CA        single      1.450    0.020
 CDE      H      N         single      1.010    0.020
 CDE      H2     N         single      1.010    0.020
 CDE      CB     CA        single      1.524    0.020
 CDE      CA     C         single      1.524    0.020
 CDE      HA     CA        single      1.099    0.020
 CDE      CG1    CB        single      1.524    0.020
 CDE      CG2    CB        single      1.524    0.020
 CDE      HB     CB        single      1.099    0.020
 CDE      HG11   CG1       single      1.059    0.020
 CDE      HG12   CG1       single      1.059    0.020
 CDE      HG13   CG1       single      1.059    0.020
 CDE      HG21   CG2       single      1.059    0.020
 CDE      HG22   CG2       single      1.059    0.020
 CDE      HG23   CG2       single      1.059    0.020
 CDE      HC1    C         single      1.059    0.020
 CDE      HC2    C         single      1.059    0.020
 CDE      HC3    C         single      1.059    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
 CDE      HC1    C      HC2     109.470    3.000
 CDE      HC1    C      HC3     109.470    3.000
 CDE      HC2    C      HC3     109.470    3.000
 CDE      HC1    C      CA      109.470    3.000
 CDE      HC2    C      CA      109.470    3.000
 CDE      HC3    C      CA      109.470    3.000
 CDE      C      CA     HA      108.340    3.000
 CDE      C      CA     N       109.470    3.000
 CDE      C      CA     CB      111.000    3.000
 CDE      HA     CA     N       109.470    3.000
 CDE      HA     CA     CB      108.340    3.000
 CDE      N      CA     CB      109.470    3.000
 CDE      CA     N      H2      120.000    3.000
 CDE      CA     N      H       120.000    3.000
 CDE      H2     N      H       120.000    3.000
 CDE      CA     CB     HB      108.340    3.000
 CDE      CA     CB     CG2     111.000    3.000
 CDE      CA     CB     CG1     111.000    3.000
 CDE      HB     CB     CG2     108.340    3.000
 CDE      HB     CB     CG1     108.340    3.000
 CDE      CG2    CB     CG1     111.000    3.000
 CDE      CB     CG2    HG23    109.470    3.000
 CDE      CB     CG2    HG22    109.470    3.000
 CDE      CB     CG2    HG21    109.470    3.000
 CDE      HG23   CG2    HG22    109.470    3.000
 CDE      HG23   CG2    HG21    109.470    3.000
 CDE      HG22   CG2    HG21    109.470    3.000
 CDE      CB     CG1    HG13    109.470    3.000
 CDE      CB     CG1    HG12    109.470    3.000
 CDE      CB     CG1    HG11    109.470    3.000
 CDE      HG13   CG1    HG12    109.470    3.000
 CDE      HG13   CG1    HG11    109.470    3.000
 CDE      HG12   CG1    HG11    109.470    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
 CDE      var_1    HC3    C      CA     CB        59.965   20.000   3
 CDE      var_2    C      CA     N      H        173.797   20.000   1
 CDE      var_3    C      CA     CB     CG1     -179.959   20.000   3
 CDE      var_4    CA     CB     CG2    HG21     -60.003   20.000   3
 CDE      var_5    CA     CB     CG1    HG11    -179.964   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
 CDE      chir_01  CA     N      CB     C         negativ
 CDE      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
 CDE      plan-1    N         0.020
 CDE      plan-1    CA        0.000
 CDE      plan-1    H         0.000
 CDE      plan-1    H2        0.000
# ------------------------------------------------------
