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
4DB      4DB '"(2S)-2-amino-4-[5-(dimethylamino)-1' peptide            37  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4DB
#
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
 4DB           N      N    NH2       0.000      0.000    0.000    0.000
 4DB           HN1    H    H         0.000      0.762    0.498   -0.446
 4DB           HN2    H    H         0.000     -0.320    0.296    0.915
 4DB           CA     C    CH1       0.000     -0.635   -1.141   -0.674
 4DB           HA     H    H         0.000     -0.447   -2.057   -0.097
 4DB           CB     C    CH2       0.000     -2.142   -0.900   -0.772
 4DB           HB     H    H         0.000     -2.601   -1.704   -1.351
 4DB           HBA    H    H         0.000     -2.326    0.055   -1.268
 4DB           CAR    C    CH2       0.000     -2.747   -0.872    0.633
 4DB           HAR    H    H         0.000     -2.286   -0.068    1.211
 4DB           HARA   H    H         0.000     -2.561   -1.828    1.127
 4DB           NAO    N    NR5       0.000     -4.191   -0.642    0.538
 4DB           CAJ    C    CR5       0.000     -5.112   -1.617    0.438
 4DB           OAP    O    O         0.000     -4.881   -2.810    0.412
 4DB           CAK    C    CR5       0.000     -4.769    0.573    0.540
 4DB           OAQ    O    O         0.000     -4.187    1.636    0.620
 4DB           CAM    C    CR56      0.000     -6.233    0.396    0.431
 4DB           CAL    C    CR56      0.000     -6.448   -0.998    0.365
 4DB           CAG    C    CR16      0.000     -7.740   -1.495    0.257
 4DB           HAG    H    H         0.000     -7.908   -2.564    0.208
 4DB           CAH    C    CR16      0.000     -7.310    1.262    0.391
 4DB           HAH    H    H         0.000     -7.151    2.332    0.450
 4DB           CAI    C    CR6       0.000     -8.604    0.750    0.277
 4DB           CAF    C    CR16      0.000     -8.811   -0.623    0.212
 4DB           HAF    H    H         0.000     -9.819   -1.011    0.126
 4DB           NAN    N    N         0.000     -9.689    1.618    0.226
 4DB           CAE    C    CH3       0.000     -9.474    3.066    0.293
 4DB           HAEB   H    H         0.000    -10.312    3.529    0.747
 4DB           HAEA   H    H         0.000     -8.606    3.270    0.866
 4DB           HAE    H    H         0.000     -9.347    3.452   -0.686
 4DB           CAD    C    CH3       0.000    -11.048    1.085    0.105
 4DB           HADB   H    H         0.000    -11.743    1.885    0.081
 4DB           HADA   H    H         0.000    -11.131    0.521   -0.788
 4DB           HAD    H    H         0.000    -11.260    0.460    0.935
 4DB           C      C    C         0.000     -0.058   -1.291   -2.058
 4DB           O      O    OC       -0.500      0.518   -0.324   -2.604
 4DB           OXT    O    OC       -0.500     -0.161   -2.380   -2.664
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
 4DB      N      n/a    CA     START
 4DB      HN1    N      .      .
 4DB      HN2    N      .      .
 4DB      CA     N      C      .
 4DB      HA     CA     .      .
 4DB      CB     CA     CAR    .
 4DB      HB     CB     .      .
 4DB      HBA    CB     .      .
 4DB      CAR    CB     NAO    .
 4DB      HAR    CAR    .      .
 4DB      HARA   CAR    .      .
 4DB      NAO    CAR    CAK    .
 4DB      CAJ    NAO    OAP    .
 4DB      OAP    CAJ    .      .
 4DB      CAK    NAO    CAM    .
 4DB      OAQ    CAK    .      .
 4DB      CAM    CAK    CAH    .
 4DB      CAL    CAM    CAG    .
 4DB      CAG    CAL    HAG    .
 4DB      HAG    CAG    .      .
 4DB      CAH    CAM    CAI    .
 4DB      HAH    CAH    .      .
 4DB      CAI    CAH    NAN    .
 4DB      CAF    CAI    HAF    .
 4DB      HAF    CAF    .      .
 4DB      NAN    CAI    CAD    .
 4DB      CAE    NAN    HAE    .
 4DB      HAEB   CAE    .      .
 4DB      HAEA   CAE    .      .
 4DB      HAE    CAE    .      .
 4DB      CAD    NAN    HAD    .
 4DB      HADB   CAD    .      .
 4DB      HADA   CAD    .      .
 4DB      HAD    CAD    .      .
 4DB      C      CA     .      END
 4DB      O      C      .      .
 4DB      OXT    C      .      .
 4DB      CAF    CAG    .    ADD
 4DB      CAJ    CAL    .    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
 4DB      O      C         deloc       1.250    0.020
 4DB      C      CA        single      1.500    0.020
 4DB      OXT    C         deloc       1.250    0.020
 4DB      CA     N         single      1.450    0.020
 4DB      CB     CA        single      1.524    0.020
 4DB      HA     CA        single      1.099    0.020
 4DB      CAR    CB        single      1.524    0.020
 4DB      HB     CB        single      1.092    0.020
 4DB      HBA    CB        single      1.092    0.020
 4DB      CAD    NAN       single      1.455    0.020
 4DB      HAD    CAD       single      1.059    0.020
 4DB      HADA   CAD       single      1.059    0.020
 4DB      HADB   CAD       single      1.059    0.020
 4DB      CAE    NAN       single      1.455    0.020
 4DB      HAE    CAE       single      1.059    0.020
 4DB      HAEA   CAE       single      1.059    0.020
 4DB      HAEB   CAE       single      1.059    0.020
 4DB      CAF    CAG       double      1.390    0.020
 4DB      CAF    CAI       single      1.390    0.020
 4DB      HAF    CAF       single      1.083    0.020
 4DB      CAG    CAL       single      1.390    0.020
 4DB      HAG    CAG       single      1.083    0.020
 4DB      CAH    CAM       single      1.390    0.020
 4DB      CAI    CAH       double      1.390    0.020
 4DB      HAH    CAH       single      1.083    0.020
 4DB      NAN    CAI       single      1.400    0.020
 4DB      OAP    CAJ       double      1.285    0.020
 4DB      CAJ    NAO       single      1.337    0.020
 4DB      CAJ    CAL       single      1.490    0.020
 4DB      CAK    NAO       single      1.337    0.020
 4DB      OAQ    CAK       double      1.285    0.020
 4DB      CAM    CAK       single      1.490    0.020
 4DB      CAL    CAM       double      1.490    0.020
 4DB      NAO    CAR       single      1.462    0.020
 4DB      HAR    CAR       single      1.092    0.020
 4DB      HARA   CAR       single      1.092    0.020
 4DB      HN1    N         single      1.010    0.020
 4DB      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
 4DB      HN1    N      HN2     120.000    3.000
 4DB      HN1    N      CA      120.000    3.000
 4DB      HN2    N      CA      120.000    3.000
 4DB      N      CA     HA      109.470    3.000
 4DB      N      CA     CB      109.470    3.000
 4DB      N      CA     C       109.470    3.000
 4DB      HA     CA     CB      108.340    3.000
 4DB      HA     CA     C       108.810    3.000
 4DB      CB     CA     C       109.470    3.000
 4DB      CA     CB     HB      109.470    3.000
 4DB      CA     CB     HBA     109.470    3.000
 4DB      CA     CB     CAR     111.000    3.000
 4DB      HB     CB     HBA     107.900    3.000
 4DB      HB     CB     CAR     109.470    3.000
 4DB      HBA    CB     CAR     109.470    3.000
 4DB      CB     CAR    HAR     109.470    3.000
 4DB      CB     CAR    HARA    109.470    3.000
 4DB      CB     CAR    NAO     109.500    3.000
 4DB      HAR    CAR    HARA    107.900    3.000
 4DB      HAR    CAR    NAO     109.500    3.000
 4DB      HARA   CAR    NAO     109.500    3.000
 4DB      CAR    NAO    CAJ     126.000    3.000
 4DB      CAR    NAO    CAK     126.000    3.000
 4DB      CAJ    NAO    CAK     108.000    3.000
 4DB      NAO    CAJ    OAP     108.000    3.000
 4DB      NAO    CAJ    CAL     108.000    3.000
 4DB      OAP    CAJ    CAL     108.000    3.000
 4DB      NAO    CAK    OAQ     108.000    3.000
 4DB      NAO    CAK    CAM     108.000    3.000
 4DB      OAQ    CAK    CAM     108.000    3.000
 4DB      CAK    CAM    CAL     108.000    3.000
 4DB      CAK    CAM    CAH     126.000    3.000
 4DB      CAL    CAM    CAH     120.000    3.000
 4DB      CAM    CAL    CAG     120.000    3.000
 4DB      CAM    CAL    CAJ     108.000    3.000
 4DB      CAG    CAL    CAJ     126.000    3.000
 4DB      CAL    CAG    HAG     120.000    3.000
 4DB      CAL    CAG    CAF     120.000    3.000
 4DB      HAG    CAG    CAF     120.000    3.000
 4DB      CAM    CAH    HAH     120.000    3.000
 4DB      CAM    CAH    CAI     120.000    3.000
 4DB      HAH    CAH    CAI     120.000    3.000
 4DB      CAH    CAI    CAF     120.000    3.000
 4DB      CAH    CAI    NAN     120.000    3.000
 4DB      CAF    CAI    NAN     120.000    3.000
 4DB      CAI    CAF    HAF     120.000    3.000
 4DB      CAI    CAF    CAG     120.000    3.000
 4DB      HAF    CAF    CAG     120.000    3.000
 4DB      CAI    NAN    CAE     120.000    3.000
 4DB      CAI    NAN    CAD     120.000    3.000
 4DB      CAE    NAN    CAD     120.000    3.000
 4DB      NAN    CAE    HAEB    109.470    3.000
 4DB      NAN    CAE    HAEA    109.470    3.000
 4DB      NAN    CAE    HAE     109.470    3.000
 4DB      HAEB   CAE    HAEA    109.470    3.000
 4DB      HAEB   CAE    HAE     109.470    3.000
 4DB      HAEA   CAE    HAE     109.470    3.000
 4DB      NAN    CAD    HADB    109.470    3.000
 4DB      NAN    CAD    HADA    109.470    3.000
 4DB      NAN    CAD    HAD     109.470    3.000
 4DB      HADB   CAD    HADA    109.470    3.000
 4DB      HADB   CAD    HAD     109.470    3.000
 4DB      HADA   CAD    HAD     109.470    3.000
 4DB      CA     C      O       118.500    3.000
 4DB      CA     C      OXT     118.500    3.000
 4DB      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
 4DB      var_1    HN2    N      CA     C        175.000   20.000   1
 4DB      var_2    N      CA     CB     CAR      -64.998   20.000   3
 4DB      var_3    CA     CB     CAR    NAO     -179.997   20.000   3
 4DB      var_4    CB     CAR    NAO    CAK      -89.956   20.000   1
 4DB      CONST_1  CAR    NAO    CAJ    OAP        0.000    0.000   0
 4DB      CONST_2  NAO    CAJ    CAL    CAM        0.000    0.000   0
 4DB      CONST_3  CAR    NAO    CAK    CAM      180.000    0.000   0
 4DB      CONST_4  NAO    CAK    CAM    CAH      180.000    0.000   0
 4DB      CONST_5  CAK    CAM    CAL    CAG      180.000    0.000   0
 4DB      CONST_6  CAM    CAL    CAG    CAF        0.000    0.000   0
 4DB      CONST_7  CAK    CAM    CAH    CAI      180.000    0.000   0
 4DB      CONST_8  CAM    CAH    CAI    NAN      180.000    0.000   0
 4DB      CONST_9  CAH    CAI    CAF    CAG        0.000    0.000   0
 4DB      CONST_10 CAI    CAF    CAG    CAL        0.000    0.000   0
 4DB      var_5    CAH    CAI    NAN    CAD      179.985   20.000   1
 4DB      var_6    CAI    NAN    CAE    HAE       89.979   20.000   1
 4DB      var_7    CAI    NAN    CAD    HAD       60.023   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
 4DB      chir_01  CA     C      N      CB        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
 4DB      plan-1    C         0.020
 4DB      plan-1    O         0.020
 4DB      plan-1    CA        0.020
 4DB      plan-1    OXT       0.020
 4DB      plan-2    N         0.020
 4DB      plan-2    CA        0.020
 4DB      plan-2    HN1       0.020
 4DB      plan-2    HN2       0.020
 4DB      plan-3    CAF       0.020
 4DB      plan-3    CAG       0.020
 4DB      plan-3    CAI       0.020
 4DB      plan-3    HAF       0.020
 4DB      plan-3    CAH       0.020
 4DB      plan-3    CAL       0.020
 4DB      plan-3    HAG       0.020
 4DB      plan-3    CAM       0.020
 4DB      plan-3    HAH       0.020
 4DB      plan-3    NAN       0.020
 4DB      plan-3    CAJ       0.020
 4DB      plan-3    NAO       0.020
 4DB      plan-3    OAP       0.020
 4DB      plan-3    CAK       0.020
 4DB      plan-3    OAQ       0.020
 4DB      plan-3    CAR       0.020
 4DB      plan-4    NAN       0.020
 4DB      plan-4    CAD       0.020
 4DB      plan-4    CAE       0.020
 4DB      plan-4    CAI       0.020
# ------------------------------------------------------
