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
DMK      DMK '3,3-DIMETHYL ASPARTIC ACID          ' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMK
#
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
 DMK           N      N    NH2       0.000      0.000    0.000    0.000
 DMK           HN1    H    H         0.000      0.965    0.255    0.171
 DMK           HN2    H    H         0.000     -0.463   -0.645    0.630
 DMK           CA     C    CH1       0.000     -0.721    0.559   -1.149
 DMK           HCA    H    H         0.000     -0.900   -0.254   -1.867
 DMK           CB     C    CT        0.000     -2.102    1.168   -0.757
 DMK           CG3    C    CH3       0.000     -1.957    2.330    0.255
 DMK           HG33   H    H         0.000     -2.915    2.709    0.504
 DMK           HG32   H    H         0.000     -1.480    1.980    1.136
 DMK           HG31   H    H         0.000     -1.374    3.106   -0.172
 DMK           CG2    C    CH3       0.000     -3.010    0.105   -0.100
 DMK           HG23   H    H         0.000     -3.029   -0.770   -0.700
 DMK           HG22   H    H         0.000     -2.637   -0.139    0.862
 DMK           HG21   H    H         0.000     -3.996    0.485   -0.006
 DMK           CG1    C    C         0.000     -2.821    1.706   -2.005
 DMK           OD1    O    OC       -0.500     -3.063    0.832   -2.867
 DMK           OD2    O    OC       -0.500     -3.141    2.904   -2.176
 DMK           C      C    C         0.000      0.206    1.572   -1.806
 DMK           O      O    OC       -0.500      1.000    2.334   -1.211
 DMK           OXT    O    OC       -0.500      0.072    1.555   -3.050
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
 DMK      N      n/a    CA     START
 DMK      HN1    N      .      .
 DMK      HN2    N      .      .
 DMK      CA     N      C      .
 DMK      HCA    CA     .      .
 DMK      CB     CA     CG1    .
 DMK      CG3    CB     HG31   .
 DMK      HG33   CG3    .      .
 DMK      HG32   CG3    .      .
 DMK      HG31   CG3    .      .
 DMK      CG2    CB     HG21   .
 DMK      HG23   CG2    .      .
 DMK      HG22   CG2    .      .
 DMK      HG21   CG2    .      .
 DMK      CG1    CB     OD2    .
 DMK      OD1    CG1    .      .
 DMK      OD2    CG1    .      .
 DMK      C      CA     .      END
 DMK      O      C      .      .
 DMK      OXT    C      .      .
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
 DMK      CA     N         single      1.450    0.020
 DMK      CB     CA        single      1.524    0.020
 DMK      C      CA        single      1.500    0.020
 DMK      HCA    CA        single      1.099    0.020
 DMK      CG1    CB        single      1.507    0.020
 DMK      CG2    CB        single      1.524    0.020
 DMK      CG3    CB        single      1.524    0.020
 DMK      OD1    CG1       deloc       1.250    0.020
 DMK      OD2    CG1       deloc       1.250    0.020
 DMK      HG21   CG2       single      1.059    0.020
 DMK      HG22   CG2       single      1.059    0.020
 DMK      HG23   CG2       single      1.059    0.020
 DMK      HG31   CG3       single      1.059    0.020
 DMK      HG32   CG3       single      1.059    0.020
 DMK      HG33   CG3       single      1.059    0.020
 DMK      O      C         deloc       1.250    0.020
 DMK      OXT    C         deloc       1.250    0.020
 DMK      HN1    N         single      1.010    0.020
 DMK      HN2    N         single      1.010    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
 DMK      HN1    N      HN2     120.000    3.000
 DMK      HN1    N      CA      120.000    3.000
 DMK      HN2    N      CA      120.000    3.000
 DMK      N      CA     HCA     109.470    3.000
 DMK      N      CA     CB      109.500    3.000
 DMK      N      CA     C       109.470    3.000
 DMK      HCA    CA     CB      108.340    3.000
 DMK      HCA    CA     C       108.810    3.000
 DMK      CB     CA     C       109.470    3.000
 DMK      CA     CB     CG3     111.000    3.000
 DMK      CA     CB     CG2     111.000    3.000
 DMK      CA     CB     CG1     109.470    3.000
 DMK      CG3    CB     CG2     111.000    3.000
 DMK      CG3    CB     CG1     109.470    3.000
 DMK      CG2    CB     CG1     109.470    3.000
 DMK      CB     CG3    HG33    109.470    3.000
 DMK      CB     CG3    HG32    109.470    3.000
 DMK      CB     CG3    HG31    109.470    3.000
 DMK      HG33   CG3    HG32    109.470    3.000
 DMK      HG33   CG3    HG31    109.470    3.000
 DMK      HG32   CG3    HG31    109.470    3.000
 DMK      CB     CG2    HG23    109.470    3.000
 DMK      CB     CG2    HG22    109.470    3.000
 DMK      CB     CG2    HG21    109.470    3.000
 DMK      HG23   CG2    HG22    109.470    3.000
 DMK      HG23   CG2    HG21    109.470    3.000
 DMK      HG22   CG2    HG21    109.470    3.000
 DMK      CB     CG1    OD1     118.500    3.000
 DMK      CB     CG1    OD2     118.500    3.000
 DMK      OD1    CG1    OD2     123.000    3.000
 DMK      CA     C      O       118.500    3.000
 DMK      CA     C      OXT     118.500    3.000
 DMK      O      C      OXT     123.000    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
 DMK      var_1    HN2    N      CA     C        175.000   20.000   1
 DMK      var_2    N      CA     CB     CG1     -178.655   20.000   1
 DMK      var_3    CA     CB     CG3    HG31      60.609   20.000   1
 DMK      var_4    CA     CB     CG2    HG21    -169.563   20.000   1
 DMK      var_5    CA     CB     CG1    OD2     -118.533   20.000   1
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
 DMK      chir_01  CA     N      CB     C         negativ
 DMK      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
 DMK      plan-1    N         0.020
 DMK      plan-1    CA        0.020
 DMK      plan-1    HN1       0.020
 DMK      plan-1    HN2       0.020
 DMK      plan-2    CG1       0.020
 DMK      plan-2    CB        0.020
 DMK      plan-2    OD1       0.020
 DMK      plan-2    OD2       0.020
 DMK      plan-3    C         0.020
 DMK      plan-3    CA        0.020
 DMK      plan-3    O         0.020
 DMK      plan-3    OXT       0.020
# ------------------------------------------------------
