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
ZZD      ZZD 'S-TRITYL-L-CYSTEINE                 ' peptide            46  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZD
#
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
 ZZD           N      N    NH2       0.000      0.000    0.000    0.000
 ZZD           HN1    H    H         0.000      0.835    0.377   -0.434
 ZZD           HN2    H    H         0.000     -0.398    0.472    0.804
 ZZD           CA     C    CH1       0.000     -0.627   -1.219   -0.531
 ZZD           HA     H    H         0.000     -0.561   -2.021    0.217
 ZZD           CB     C    CH2       0.000     -2.098   -0.937   -0.850
 ZZD           HB1C   H    H         0.000     -2.563   -1.842   -1.246
 ZZD           HB2C   H    H         0.000     -2.162   -0.140   -1.594
 ZZD           SG     S    S2        0.000     -2.957   -0.425    0.664
 ZZD           CAZ    C    CT        0.000     -4.641   -0.089    0.082
 ZZD           CAV    C    CR6       0.000     -4.592    0.892   -1.061
 ZZD           CAN    C    CR16      0.000     -5.008    0.505   -2.322
 ZZD           HAN    H    H         0.000     -5.370   -0.502   -2.488
 ZZD           CAH    C    CR16      0.000     -4.961    1.404   -3.371
 ZZD           HAH    H    H         0.000     -5.286    1.101   -4.359
 ZZD           CAD    C    CR16      0.000     -4.500    2.690   -3.160
 ZZD           HAD    H    H         0.000     -4.464    3.395   -3.981
 ZZD           CAG    C    CR16      0.000     -4.085    3.077   -1.898
 ZZD           HAG    H    H         0.000     -3.724    4.085   -1.732
 ZZD           CAM    C    CR16      0.000     -4.131    2.178   -0.850
 ZZD           HAM    H    H         0.000     -3.805    2.480    0.138
 ZZD           CAW    C    CR6       0.000     -5.455    0.494    1.209
 ZZD           CAP    C    CR16      0.000     -6.479    1.381    0.935
 ZZD           HAP    H    H         0.000     -6.695    1.659   -0.089
 ZZD           CAJ    C    CR16      0.000     -7.229    1.913    1.968
 ZZD           HAJ    H    H         0.000     -8.036    2.602    1.752
 ZZD           CAE    C    CR16      0.000     -6.947    1.565    3.276
 ZZD           HAE    H    H         0.000     -7.532    1.984    4.086
 ZZD           CAI    C    CR16      0.000     -5.919    0.682    3.550
 ZZD           HAI    H    H         0.000     -5.698    0.409    4.575
 ZZD           CAO    C    CR16      0.000     -5.173    0.147    2.517
 ZZD           HAO    H    H         0.000     -4.368   -0.544    2.732
 ZZD           CAX    C    CR6       0.000     -5.278   -1.373   -0.384
 ZZD           CAR    C    CR16      0.000     -6.576   -1.368   -0.859
 ZZD           HAR    H    H         0.000     -7.137   -0.442   -0.892
 ZZD           CAL    C    CR16      0.000     -7.159   -2.545   -1.291
 ZZD           HAL    H    H         0.000     -8.173   -2.540   -1.670
 ZZD           CAF    C    CR16      0.000     -6.446   -3.728   -1.240
 ZZD           HAF    H    H         0.000     -6.903   -4.651   -1.575
 ZZD           CAK    C    CR16      0.000     -5.149   -3.734   -0.760
 ZZD           HAK    H    H         0.000     -4.590   -4.661   -0.720
 ZZD           CAQ    C    CR16      0.000     -4.566   -2.556   -0.332
 ZZD           HAQ    H    H         0.000     -3.550   -2.560    0.043
 ZZD           C      C    C         0.000      0.086   -1.643   -1.789
 ZZD           O      O    OC       -0.500      0.783   -0.820   -2.422
 ZZD           OXT    O    OC       -0.500     -0.017   -2.821   -2.199
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
 ZZD      N      n/a    CA     START
 ZZD      HN1    N      .      .
 ZZD      HN2    N      .      .
 ZZD      CA     N      C      .
 ZZD      HA     CA     .      .
 ZZD      CB     CA     SG     .
 ZZD      HB1C   CB     .      .
 ZZD      HB2C   CB     .      .
 ZZD      SG     CB     CAZ    .
 ZZD      CAZ    SG     CAX    .
 ZZD      CAV    CAZ    CAM    .
 ZZD      CAN    CAV    CAH    .
 ZZD      HAN    CAN    .      .
 ZZD      CAH    CAN    CAD    .
 ZZD      HAH    CAH    .      .
 ZZD      CAD    CAH    CAG    .
 ZZD      HAD    CAD    .      .
 ZZD      CAG    CAD    HAG    .
 ZZD      HAG    CAG    .      .
 ZZD      CAM    CAV    HAM    .
 ZZD      HAM    CAM    .      .
 ZZD      CAW    CAZ    CAP    .
 ZZD      CAP    CAW    CAJ    .
 ZZD      HAP    CAP    .      .
 ZZD      CAJ    CAP    CAE    .
 ZZD      HAJ    CAJ    .      .
 ZZD      CAE    CAJ    CAI    .
 ZZD      HAE    CAE    .      .
 ZZD      CAI    CAE    CAO    .
 ZZD      HAI    CAI    .      .
 ZZD      CAO    CAI    HAO    .
 ZZD      HAO    CAO    .      .
 ZZD      CAX    CAZ    CAR    .
 ZZD      CAR    CAX    CAL    .
 ZZD      HAR    CAR    .      .
 ZZD      CAL    CAR    CAF    .
 ZZD      HAL    CAL    .      .
 ZZD      CAF    CAL    CAK    .
 ZZD      HAF    CAF    .      .
 ZZD      CAK    CAF    CAQ    .
 ZZD      HAK    CAK    .      .
 ZZD      CAQ    CAK    HAQ    .
 ZZD      HAQ    CAQ    .      .
 ZZD      C      CA     .      END
 ZZD      O      C      .      .
 ZZD      OXT    C      .      .
 ZZD      CAM    CAG    .    ADD
 ZZD      CAX    CAQ    .    ADD
 ZZD      CAW    CAO    .    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
 ZZD      CA     N         single      1.450    0.020
 ZZD      CB     CA        single      1.524    0.020
 ZZD      C      CA        single      1.500    0.020
 ZZD      SG     CB        single      1.762    0.020
 ZZD      O      C         deloc       1.250    0.020
 ZZD      OXT    C         deloc       1.250    0.020
 ZZD      CAZ    SG        single      1.762    0.020
 ZZD      CAM    CAG       single      1.390    0.020
 ZZD      CAM    CAV       double      1.390    0.020
 ZZD      CAG    CAD       double      1.390    0.020
 ZZD      CAD    CAH       single      1.390    0.020
 ZZD      CAH    CAN       double      1.390    0.020
 ZZD      CAN    CAV       single      1.390    0.020
 ZZD      CAV    CAZ       single      1.500    0.020
 ZZD      CAX    CAZ       single      1.500    0.020
 ZZD      CAW    CAZ       single      1.500    0.020
 ZZD      CAX    CAQ       single      1.390    0.020
 ZZD      CAR    CAX       double      1.390    0.020
 ZZD      CAQ    CAK       double      1.390    0.020
 ZZD      CAK    CAF       single      1.390    0.020
 ZZD      CAF    CAL       double      1.390    0.020
 ZZD      CAL    CAR       single      1.390    0.020
 ZZD      CAW    CAO       single      1.390    0.020
 ZZD      CAP    CAW       double      1.390    0.020
 ZZD      CAO    CAI       double      1.390    0.020
 ZZD      CAI    CAE       single      1.390    0.020
 ZZD      CAE    CAJ       double      1.390    0.020
 ZZD      CAJ    CAP       single      1.390    0.020
 ZZD      HA     CA        single      1.099    0.020
 ZZD      HB1C   CB        single      1.092    0.020
 ZZD      HB2C   CB        single      1.092    0.020
 ZZD      HAM    CAM       single      1.083    0.020
 ZZD      HAG    CAG       single      1.083    0.020
 ZZD      HAD    CAD       single      1.083    0.020
 ZZD      HAH    CAH       single      1.083    0.020
 ZZD      HAN    CAN       single      1.083    0.020
 ZZD      HAQ    CAQ       single      1.083    0.020
 ZZD      HAR    CAR       single      1.083    0.020
 ZZD      HAK    CAK       single      1.083    0.020
 ZZD      HAF    CAF       single      1.083    0.020
 ZZD      HAL    CAL       single      1.083    0.020
 ZZD      HAO    CAO       single      1.083    0.020
 ZZD      HAP    CAP       single      1.083    0.020
 ZZD      HAI    CAI       single      1.083    0.020
 ZZD      HAE    CAE       single      1.083    0.020
 ZZD      HAJ    CAJ       single      1.083    0.020
 ZZD      HN1    N         single      1.010    0.020
 ZZD      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
 ZZD      HN1    N      HN2     120.000    3.000
 ZZD      HN1    N      CA      120.000    3.000
 ZZD      HN2    N      CA      120.000    3.000
 ZZD      N      CA     HA      109.470    3.000
 ZZD      N      CA     CB      109.470    3.000
 ZZD      N      CA     C       109.470    3.000
 ZZD      HA     CA     CB      108.340    3.000
 ZZD      HA     CA     C       108.810    3.000
 ZZD      CB     CA     C       109.470    3.000
 ZZD      CA     CB     HB1C    109.470    3.000
 ZZD      CA     CB     HB2C    109.470    3.000
 ZZD      CA     CB     SG      109.500    3.000
 ZZD      HB1C   CB     HB2C    107.900    3.000
 ZZD      HB1C   CB     SG      109.500    3.000
 ZZD      HB2C   CB     SG      109.500    3.000
 ZZD      CB     SG     CAZ     103.007    3.000
 ZZD      SG     CAZ    CAV     109.500    3.000
 ZZD      SG     CAZ    CAW     109.500    3.000
 ZZD      SG     CAZ    CAX     109.500    3.000
 ZZD      CAV    CAZ    CAW     109.500    3.000
 ZZD      CAV    CAZ    CAX     109.500    3.000
 ZZD      CAW    CAZ    CAX     109.500    3.000
 ZZD      CAZ    CAV    CAN     120.000    3.000
 ZZD      CAZ    CAV    CAM     120.000    3.000
 ZZD      CAN    CAV    CAM     120.000    3.000
 ZZD      CAV    CAN    HAN     120.000    3.000
 ZZD      CAV    CAN    CAH     120.000    3.000
 ZZD      HAN    CAN    CAH     120.000    3.000
 ZZD      CAN    CAH    HAH     120.000    3.000
 ZZD      CAN    CAH    CAD     120.000    3.000
 ZZD      HAH    CAH    CAD     120.000    3.000
 ZZD      CAH    CAD    HAD     120.000    3.000
 ZZD      CAH    CAD    CAG     120.000    3.000
 ZZD      HAD    CAD    CAG     120.000    3.000
 ZZD      CAD    CAG    HAG     120.000    3.000
 ZZD      CAD    CAG    CAM     120.000    3.000
 ZZD      HAG    CAG    CAM     120.000    3.000
 ZZD      CAV    CAM    HAM     120.000    3.000
 ZZD      CAV    CAM    CAG     120.000    3.000
 ZZD      HAM    CAM    CAG     120.000    3.000
 ZZD      CAZ    CAW    CAP     120.000    3.000
 ZZD      CAZ    CAW    CAO     120.000    3.000
 ZZD      CAP    CAW    CAO     120.000    3.000
 ZZD      CAW    CAP    HAP     120.000    3.000
 ZZD      CAW    CAP    CAJ     120.000    3.000
 ZZD      HAP    CAP    CAJ     120.000    3.000
 ZZD      CAP    CAJ    HAJ     120.000    3.000
 ZZD      CAP    CAJ    CAE     120.000    3.000
 ZZD      HAJ    CAJ    CAE     120.000    3.000
 ZZD      CAJ    CAE    HAE     120.000    3.000
 ZZD      CAJ    CAE    CAI     120.000    3.000
 ZZD      HAE    CAE    CAI     120.000    3.000
 ZZD      CAE    CAI    HAI     120.000    3.000
 ZZD      CAE    CAI    CAO     120.000    3.000
 ZZD      HAI    CAI    CAO     120.000    3.000
 ZZD      CAI    CAO    HAO     120.000    3.000
 ZZD      CAI    CAO    CAW     120.000    3.000
 ZZD      HAO    CAO    CAW     120.000    3.000
 ZZD      CAZ    CAX    CAR     120.000    3.000
 ZZD      CAZ    CAX    CAQ     120.000    3.000
 ZZD      CAR    CAX    CAQ     120.000    3.000
 ZZD      CAX    CAR    HAR     120.000    3.000
 ZZD      CAX    CAR    CAL     120.000    3.000
 ZZD      HAR    CAR    CAL     120.000    3.000
 ZZD      CAR    CAL    HAL     120.000    3.000
 ZZD      CAR    CAL    CAF     120.000    3.000
 ZZD      HAL    CAL    CAF     120.000    3.000
 ZZD      CAL    CAF    HAF     120.000    3.000
 ZZD      CAL    CAF    CAK     120.000    3.000
 ZZD      HAF    CAF    CAK     120.000    3.000
 ZZD      CAF    CAK    HAK     120.000    3.000
 ZZD      CAF    CAK    CAQ     120.000    3.000
 ZZD      HAK    CAK    CAQ     120.000    3.000
 ZZD      CAK    CAQ    HAQ     120.000    3.000
 ZZD      CAK    CAQ    CAX     120.000    3.000
 ZZD      HAQ    CAQ    CAX     120.000    3.000
 ZZD      CA     C      O       118.500    3.000
 ZZD      CA     C      OXT     118.500    3.000
 ZZD      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
 ZZD      var_1    HN2    N      CA     C        175.000   20.000   1
 ZZD      var_2    N      CA     CB     SG       -60.034   20.000   3
 ZZD      var_3    CA     CB     SG     CAZ      178.193   20.000   1
 ZZD      var_4    CB     SG     CAZ    CAX       66.027   20.000   1
 ZZD      var_5    SG     CAZ    CAV    CAM      -64.382   20.000   1
 ZZD      CONST_1  CAZ    CAV    CAN    CAH      180.000    0.000   0
 ZZD      CONST_2  CAV    CAN    CAH    CAD        0.000    0.000   0
 ZZD      CONST_3  CAN    CAH    CAD    CAG        0.000    0.000   0
 ZZD      CONST_4  CAH    CAD    CAG    CAM        0.000    0.000   0
 ZZD      CONST_5  CAZ    CAV    CAM    CAG      180.000    0.000   0
 ZZD      CONST_6  CAV    CAM    CAG    CAD        0.000    0.000   0
 ZZD      var_6    SG     CAZ    CAW    CAP      149.594   20.000   1
 ZZD      CONST_7  CAZ    CAW    CAO    CAI      180.000    0.000   0
 ZZD      CONST_8  CAZ    CAW    CAP    CAJ      180.000    0.000   0
 ZZD      CONST_9  CAW    CAP    CAJ    CAE        0.000    0.000   0
 ZZD      CONST_10 CAP    CAJ    CAE    CAI        0.000    0.000   0
 ZZD      CONST_11 CAJ    CAE    CAI    CAO        0.000    0.000   0
 ZZD      CONST_12 CAE    CAI    CAO    CAW        0.000    0.000   0
 ZZD      var_7    SG     CAZ    CAX    CAR      179.226   20.000   1
 ZZD      CONST_13 CAZ    CAX    CAQ    CAK      180.000    0.000   0
 ZZD      CONST_14 CAZ    CAX    CAR    CAL      180.000    0.000   0
 ZZD      CONST_15 CAX    CAR    CAL    CAF        0.000    0.000   0
 ZZD      CONST_16 CAR    CAL    CAF    CAK        0.000    0.000   0
 ZZD      CONST_17 CAL    CAF    CAK    CAQ        0.000    0.000   0
 ZZD      CONST_18 CAF    CAK    CAQ    CAX        0.000    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
 ZZD      chir_01  CA     N      CB     C         negativ
 ZZD      chir_02  CAZ    SG     CAV    CAX       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
 ZZD      plan-1    N         0.020
 ZZD      plan-1    CA        0.020
 ZZD      plan-1    HN1       0.020
 ZZD      plan-1    HN2       0.020
 ZZD      plan-2    C         0.020
 ZZD      plan-2    CA        0.020
 ZZD      plan-2    O         0.020
 ZZD      plan-2    OXT       0.020
 ZZD      plan-3    CAM       0.020
 ZZD      plan-3    CAG       0.020
 ZZD      plan-3    CAV       0.020
 ZZD      plan-3    HAM       0.020
 ZZD      plan-3    CAD       0.020
 ZZD      plan-3    CAH       0.020
 ZZD      plan-3    CAN       0.020
 ZZD      plan-3    HAG       0.020
 ZZD      plan-3    HAD       0.020
 ZZD      plan-3    HAH       0.020
 ZZD      plan-3    HAN       0.020
 ZZD      plan-3    CAZ       0.020
 ZZD      plan-4    CAX       0.020
 ZZD      plan-4    CAZ       0.020
 ZZD      plan-4    CAQ       0.020
 ZZD      plan-4    CAR       0.020
 ZZD      plan-4    CAK       0.020
 ZZD      plan-4    CAF       0.020
 ZZD      plan-4    CAL       0.020
 ZZD      plan-4    HAQ       0.020
 ZZD      plan-4    HAK       0.020
 ZZD      plan-4    HAF       0.020
 ZZD      plan-4    HAL       0.020
 ZZD      plan-4    HAR       0.020
 ZZD      plan-5    CAW       0.020
 ZZD      plan-5    CAZ       0.020
 ZZD      plan-5    CAO       0.020
 ZZD      plan-5    CAP       0.020
 ZZD      plan-5    CAI       0.020
 ZZD      plan-5    CAE       0.020
 ZZD      plan-5    CAJ       0.020
 ZZD      plan-5    HAO       0.020
 ZZD      plan-5    HAI       0.020
 ZZD      plan-5    HAE       0.020
 ZZD      plan-5    HAJ       0.020
 ZZD      plan-5    HAP       0.020
# ------------------------------------------------------
