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
4DP      4DP '3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-D' peptide            34  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4DP
#
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
 4DP           N      N    NH2       0.000      0.000    0.000    0.000
 4DP           HN1    H    H         0.000      0.618    0.429   -0.671
 4DP           HN2    H    H         0.000      0.372   -0.413    0.842
 4DP           CA     C    CH1       0.000     -1.421   -0.023   -0.244
 4DP           HA     H    H         0.000     -1.743   -1.062   -0.405
 4DP           CB     C    CH2       0.000     -2.211    0.571    0.915
 4DP           HB3    H    H         0.000     -1.867    1.595    1.070
 4DP           HB2    H    H         0.000     -2.001   -0.022    1.808
 4DP           NAN    N    NR5       0.000     -3.637    0.573    0.659
 4DP           CAJ    C    CR5       0.000     -4.383   -0.573    0.473
 4DP           OAP    O    O         0.000     -4.046   -1.743    0.481
 4DP           CAI    C    CR5       0.000     -4.399    1.719    0.576
 4DP           OAO    O    O         0.000     -4.075    2.887    0.691
 4DP           CAK    C    CR56      0.000     -5.763    1.268    0.304
 4DP           CAL    C    CR56      0.000     -5.754   -0.118    0.241
 4DP           CAF    C    CR16      0.000     -6.920    1.999    0.126
 4DP           HAF    H    H         0.000     -6.919    3.081    0.177
 4DP           CAE    C    CR16      0.000     -8.094    1.283   -0.122
 4DP           HAE    H    H         0.000     -9.024    1.817   -0.268
 4DP           CAH    C    CR6       0.000     -8.085   -0.125   -0.186
 4DP           CAG    C    CR16      0.000     -6.901   -0.845   -0.002
 4DP           HAG    H    H         0.000     -6.884   -1.927   -0.048
 4DP           NAM    N    N         0.000     -9.290   -0.817   -0.438
 4DP           CAC    C    CH3       0.000     -9.491   -2.152    0.088
 4DP           HAC3   H    H         0.000     -9.913   -2.089    1.056
 4DP           HAC2   H    H         0.000    -10.146   -2.686   -0.550
 4DP           HAC1   H    H         0.000     -8.561   -2.654    0.139
 4DP           CAD    C    CH3       0.000    -10.332   -0.205   -1.235
 4DP           HAD3   H    H         0.000    -11.012    0.296   -0.599
 4DP           HAD2   H    H         0.000     -9.898    0.488   -1.907
 4DP           HAD1   H    H         0.000    -10.843   -0.954   -1.781
 4DP           C      C    C         0.000     -1.669    0.776   -1.509
 4DP           O      O    OC       -0.500     -1.037    1.800   -1.850
 4DP           OXT    O    OC       -0.500     -2.627    0.318   -2.171
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
 4DP      N      n/a    CA     START
 4DP      HN1    N      .      .
 4DP      HN2    N      .      .
 4DP      CA     N      C      .
 4DP      HA     CA     .      .
 4DP      CB     CA     NAN    .
 4DP      HB3    CB     .      .
 4DP      HB2    CB     .      .
 4DP      NAN    CB     CAI    .
 4DP      CAJ    NAN    OAP    .
 4DP      OAP    CAJ    .      .
 4DP      CAI    NAN    CAK    .
 4DP      OAO    CAI    .      .
 4DP      CAK    CAI    CAF    .
 4DP      CAL    CAK    .      .
 4DP      CAF    CAK    CAE    .
 4DP      HAF    CAF    .      .
 4DP      CAE    CAF    CAH    .
 4DP      HAE    CAE    .      .
 4DP      CAH    CAE    NAM    .
 4DP      CAG    CAH    HAG    .
 4DP      HAG    CAG    .      .
 4DP      NAM    CAH    CAD    .
 4DP      CAC    NAM    HAC1   .
 4DP      HAC3   CAC    .      .
 4DP      HAC2   CAC    .      .
 4DP      HAC1   CAC    .      .
 4DP      CAD    NAM    HAD1   .
 4DP      HAD3   CAD    .      .
 4DP      HAD2   CAD    .      .
 4DP      HAD1   CAD    .      .
 4DP      C      CA     .      END
 4DP      O      C      .      .
 4DP      OXT    C      .      .
 4DP      CAJ    CAL    .    ADD
 4DP      CAL    CAG    .    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
 4DP      OAP    CAJ       double      1.285    0.020
 4DP      CAJ    CAL       single      1.490    0.020
 4DP      CAJ    NAN       single      1.337    0.020
 4DP      CAL    CAG       single      1.390    0.020
 4DP      CAL    CAK       double      1.490    0.020
 4DP      CAG    CAH       double      1.390    0.020
 4DP      HAG    CAG       single      1.083    0.020
 4DP      NAM    CAH       single      1.400    0.020
 4DP      CAH    CAE       single      1.390    0.020
 4DP      CAC    NAM       single      1.455    0.020
 4DP      CAD    NAM       single      1.455    0.020
 4DP      HAD1   CAD       single      1.059    0.020
 4DP      HAD2   CAD       single      1.059    0.020
 4DP      HAD3   CAD       single      1.059    0.020
 4DP      HAC1   CAC       single      1.059    0.020
 4DP      HAC2   CAC       single      1.059    0.020
 4DP      HAC3   CAC       single      1.059    0.020
 4DP      CAE    CAF       double      1.390    0.020
 4DP      HAE    CAE       single      1.083    0.020
 4DP      CAF    CAK       single      1.390    0.020
 4DP      HAF    CAF       single      1.083    0.020
 4DP      CAK    CAI       single      1.490    0.020
 4DP      CAI    NAN       single      1.337    0.020
 4DP      OAO    CAI       double      1.285    0.020
 4DP      NAN    CB        single      1.462    0.020
 4DP      CB     CA        single      1.524    0.020
 4DP      HB3    CB        single      1.092    0.020
 4DP      HB2    CB        single      1.092    0.020
 4DP      C      CA        single      1.500    0.020
 4DP      CA     N         single      1.450    0.020
 4DP      HA     CA        single      1.099    0.020
 4DP      O      C         deloc       1.250    0.020
 4DP      OXT    C         deloc       1.250    0.020
 4DP      HN1    N         single      1.010    0.020
 4DP      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
 4DP      HN1    N      HN2     120.000    3.000
 4DP      HN1    N      CA      120.000    3.000
 4DP      HN2    N      CA      120.000    3.000
 4DP      N      CA     HA      109.470    3.000
 4DP      N      CA     CB      109.470    3.000
 4DP      N      CA     C       109.470    3.000
 4DP      HA     CA     CB      108.340    3.000
 4DP      HA     CA     C       108.810    3.000
 4DP      CB     CA     C       109.470    3.000
 4DP      CA     CB     HB3     109.470    3.000
 4DP      CA     CB     HB2     109.470    3.000
 4DP      CA     CB     NAN     109.500    3.000
 4DP      HB3    CB     HB2     107.900    3.000
 4DP      HB3    CB     NAN     109.500    3.000
 4DP      HB2    CB     NAN     109.500    3.000
 4DP      CB     NAN    CAJ     126.000    3.000
 4DP      CB     NAN    CAI     126.000    3.000
 4DP      CAJ    NAN    CAI     108.000    3.000
 4DP      NAN    CAJ    OAP     108.000    3.000
 4DP      NAN    CAJ    CAL     108.000    3.000
 4DP      OAP    CAJ    CAL     108.000    3.000
 4DP      NAN    CAI    OAO     108.000    3.000
 4DP      NAN    CAI    CAK     108.000    3.000
 4DP      OAO    CAI    CAK     108.000    3.000
 4DP      CAI    CAK    CAL     108.000    3.000
 4DP      CAI    CAK    CAF     126.000    3.000
 4DP      CAL    CAK    CAF     120.000    3.000
 4DP      CAK    CAL    CAJ     108.000    3.000
 4DP      CAK    CAL    CAG     120.000    3.000
 4DP      CAJ    CAL    CAG     126.000    3.000
 4DP      CAK    CAF    HAF     120.000    3.000
 4DP      CAK    CAF    CAE     120.000    3.000
 4DP      HAF    CAF    CAE     120.000    3.000
 4DP      CAF    CAE    HAE     120.000    3.000
 4DP      CAF    CAE    CAH     120.000    3.000
 4DP      HAE    CAE    CAH     120.000    3.000
 4DP      CAE    CAH    CAG     120.000    3.000
 4DP      CAE    CAH    NAM     120.000    3.000
 4DP      CAG    CAH    NAM     120.000    3.000
 4DP      CAH    CAG    HAG     120.000    3.000
 4DP      CAH    CAG    CAL     120.000    3.000
 4DP      HAG    CAG    CAL     120.000    3.000
 4DP      CAH    NAM    CAC     120.000    3.000
 4DP      CAH    NAM    CAD     120.000    3.000
 4DP      CAC    NAM    CAD     120.000    3.000
 4DP      NAM    CAC    HAC3    109.470    3.000
 4DP      NAM    CAC    HAC2    109.470    3.000
 4DP      NAM    CAC    HAC1    109.470    3.000
 4DP      HAC3   CAC    HAC2    109.470    3.000
 4DP      HAC3   CAC    HAC1    109.470    3.000
 4DP      HAC2   CAC    HAC1    109.470    3.000
 4DP      NAM    CAD    HAD3    109.470    3.000
 4DP      NAM    CAD    HAD2    109.470    3.000
 4DP      NAM    CAD    HAD1    109.470    3.000
 4DP      HAD3   CAD    HAD2    109.470    3.000
 4DP      HAD3   CAD    HAD1    109.470    3.000
 4DP      HAD2   CAD    HAD1    109.470    3.000
 4DP      CA     C      O       118.500    3.000
 4DP      CA     C      OXT     118.500    3.000
 4DP      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
 4DP      var_1    HN2    N      CA     C        175.000   20.000   1
 4DP      var_2    N      CA     CB     NAN      178.841   20.000   3
 4DP      var_3    CA     CB     NAN    CAI     -117.476   20.000   1
 4DP      CONST_1  CB     NAN    CAJ    OAP        0.000    0.000   0
 4DP      CONST_2  NAN    CAJ    CAL    CAK        0.000    0.000   0
 4DP      CONST_3  CB     NAN    CAI    CAK      180.000    0.000   0
 4DP      CONST_4  NAN    CAI    CAK    CAF      180.000    0.000   0
 4DP      CONST_5  CAI    CAK    CAL    CAJ        0.000    0.000   0
 4DP      CONST_6  CAK    CAL    CAG    CAH        0.000    0.000   0
 4DP      CONST_7  CAI    CAK    CAF    CAE      180.000    0.000   0
 4DP      CONST_8  CAK    CAF    CAE    CAH        0.000    0.000   0
 4DP      CONST_9  CAF    CAE    CAH    NAM      180.000    0.000   0
 4DP      CONST_10 CAE    CAH    CAG    CAL        0.000    0.000   0
 4DP      var_4    CAE    CAH    NAM    CAD       30.019   20.000   1
 4DP      var_5    CAH    NAM    CAC    HAC1     -31.406   20.000   1
 4DP      var_6    CAH    NAM    CAD    HAD1     147.034   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
 4DP      chir_01  CA     CB     C      N         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
 4DP      plan-1    CAJ       0.020
 4DP      plan-1    OAP       0.020
 4DP      plan-1    CAL       0.020
 4DP      plan-1    NAN       0.020
 4DP      plan-1    CAI       0.020
 4DP      plan-1    CAG       0.020
 4DP      plan-1    CAK       0.020
 4DP      plan-1    CAH       0.020
 4DP      plan-1    CAE       0.020
 4DP      plan-1    CAF       0.020
 4DP      plan-1    HAG       0.020
 4DP      plan-1    NAM       0.020
 4DP      plan-1    HAE       0.020
 4DP      plan-1    HAF       0.020
 4DP      plan-1    OAO       0.020
 4DP      plan-1    CB        0.020
 4DP      plan-2    NAM       0.020
 4DP      plan-2    CAH       0.020
 4DP      plan-2    CAD       0.020
 4DP      plan-2    CAC       0.020
 4DP      plan-3    C         0.020
 4DP      plan-3    CA        0.020
 4DP      plan-3    O         0.020
 4DP      plan-3    OXT       0.020
 4DP      plan-4    N         0.020
 4DP      plan-4    CA        0.020
 4DP      plan-4    HN1       0.020
 4DP      plan-4    HN2       0.020
# ------------------------------------------------------
