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
CCL      CCL 'N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LY' peptide            39  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCL
#
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
 CCL           N      N    NH2       0.000      0.000    0.000    0.000
 CCL           HN1    H    H         0.000      0.832   -0.038    0.578
 CCL           HN2    H    H         0.000     -0.387    0.901   -0.255
 CCL           CA     C    CH1       0.000     -0.639   -1.240   -0.464
 CCL           HA     H    H         0.000     -0.727   -1.219   -1.559
 CCL           CB     C    CH2       0.000     -2.032   -1.359    0.159
 CCL           HB1    H    H         0.000     -1.952   -1.290    1.246
 CCL           HB2    H    H         0.000     -2.471   -2.321   -0.113
 CCL           CAF    C    CH2       0.000     -2.920   -0.227   -0.361
 CCL           HAF1   H    H         0.000     -2.999   -0.296   -1.448
 CCL           HAF2   H    H         0.000     -2.479    0.735   -0.090
 CCL           CAE    C    CH2       0.000     -4.313   -0.345    0.261
 CCL           HAE1   H    H         0.000     -4.232   -0.276    1.348
 CCL           HAE2   H    H         0.000     -4.752   -1.307   -0.010
 CCL           CAI    C    CH2       0.000     -5.202    0.787   -0.258
 CCL           HAI1   H    H         0.000     -5.281    0.718   -1.345
 CCL           HAI2   H    H         0.000     -4.762    1.749    0.013
 CCL           NAM    N    NH1       0.000     -6.536    0.673    0.337
 CCL           HNAM   H    H         0.000     -6.738   -0.077    0.983
 CCL           CAP    C    C         0.000     -7.492    1.568    0.023
 CCL           OAC    O    O         0.000     -7.248    2.471   -0.753
 CCL           OAN    O    O2        0.000     -8.718    1.464    0.571
 CCL           CAR    C    CH1       0.000     -9.699    2.464    0.187
 CCL           HAR    H    H         0.000     -9.195    3.406   -0.072
 CCL           CAK    C    CH2       0.000    -10.692    2.696    1.338
 CCL           HAK2   H    H         0.000    -10.688    3.743    1.650
 CCL           HAK1   H    H         0.000    -10.452    2.062    2.194
 CCL           CAL    C    CH2       0.000    -10.525    1.960   -1.014
 CCL           HAL1   H    H         0.000    -10.541    0.869   -1.071
 CCL           HAL2   H    H         0.000    -10.162    2.367   -1.960
 CCL           CAH    C    CH2       0.000    -11.956    2.485   -0.739
 CCL           HAH1   H    H         0.000    -12.726    1.892   -1.236
 CCL           HAH2   H    H         0.000    -12.078    3.537   -1.007
 CCL           CAG    C    CH2       0.000    -12.089    2.325    0.796
 CCL           HAG2   H    H         0.000    -12.330    1.298    1.081
 CCL           HAG1   H    H         0.000    -12.835    3.002    1.216
 CCL           C      C    C         0.000      0.199   -2.422   -0.049
 CCL           OXT    O    OC       -0.500      0.065   -3.520   -0.635
 CCL           O      O    OC       -0.500      1.028   -2.306    0.880
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
 CCL      N      n/a    CA     START
 CCL      HN1    N      .      .
 CCL      HN2    N      .      .
 CCL      CA     N      C      .
 CCL      HA     CA     .      .
 CCL      CB     CA     CAF    .
 CCL      HB1    CB     .      .
 CCL      HB2    CB     .      .
 CCL      CAF    CB     CAE    .
 CCL      HAF1   CAF    .      .
 CCL      HAF2   CAF    .      .
 CCL      CAE    CAF    CAI    .
 CCL      HAE1   CAE    .      .
 CCL      HAE2   CAE    .      .
 CCL      CAI    CAE    NAM    .
 CCL      HAI1   CAI    .      .
 CCL      HAI2   CAI    .      .
 CCL      NAM    CAI    CAP    .
 CCL      HNAM   NAM    .      .
 CCL      CAP    NAM    OAN    .
 CCL      OAC    CAP    .      .
 CCL      OAN    CAP    CAR    .
 CCL      CAR    OAN    CAL    .
 CCL      HAR    CAR    .      .
 CCL      CAK    CAR    HAK1   .
 CCL      HAK2   CAK    .      .
 CCL      HAK1   CAK    .      .
 CCL      CAL    CAR    CAH    .
 CCL      HAL1   CAL    .      .
 CCL      HAL2   CAL    .      .
 CCL      CAH    CAL    CAG    .
 CCL      HAH1   CAH    .      .
 CCL      HAH2   CAH    .      .
 CCL      CAG    CAH    HAG1   .
 CCL      HAG2   CAG    .      .
 CCL      HAG1   CAG    .      .
 CCL      C      CA     .      END
 CCL      OXT    C      .      .
 CCL      O      C      .      .
 CCL      CAK    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
 CCL      CAK    CAR       single      1.524    0.020
 CCL      CAK    CAG       single      1.524    0.020
 CCL      HAK1   CAK       single      1.092    0.020
 CCL      HAK2   CAK       single      1.092    0.020
 CCL      CAG    CAH       single      1.524    0.020
 CCL      HAG1   CAG       single      1.092    0.020
 CCL      HAG2   CAG       single      1.092    0.020
 CCL      CAH    CAL       single      1.524    0.020
 CCL      HAH1   CAH       single      1.092    0.020
 CCL      HAH2   CAH       single      1.092    0.020
 CCL      CAL    CAR       single      1.524    0.020
 CCL      HAL1   CAL       single      1.092    0.020
 CCL      HAL2   CAL       single      1.092    0.020
 CCL      CAR    OAN       single      1.426    0.020
 CCL      HAR    CAR       single      1.099    0.020
 CCL      OAN    CAP       single      1.454    0.020
 CCL      OAC    CAP       double      1.220    0.020
 CCL      CAP    NAM       single      1.330    0.020
 CCL      NAM    CAI       single      1.450    0.020
 CCL      CAI    CAE       single      1.524    0.020
 CCL      HAI1   CAI       single      1.092    0.020
 CCL      HAI2   CAI       single      1.092    0.020
 CCL      CAE    CAF       single      1.524    0.020
 CCL      HAE1   CAE       single      1.092    0.020
 CCL      HAE2   CAE       single      1.092    0.020
 CCL      CAF    CB        single      1.524    0.020
 CCL      HAF1   CAF       single      1.092    0.020
 CCL      HAF2   CAF       single      1.092    0.020
 CCL      CB     CA        single      1.524    0.020
 CCL      HB1    CB        single      1.092    0.020
 CCL      HB2    CB        single      1.092    0.020
 CCL      CA     N         single      1.450    0.020
 CCL      C      CA        single      1.500    0.020
 CCL      HA     CA        single      1.099    0.020
 CCL      OXT    C         deloc       1.250    0.020
 CCL      O      C         deloc       1.250    0.020
 CCL      HNAM   NAM       single      1.010    0.020
 CCL      HN1    N         single      1.010    0.020
 CCL      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
 CCL      HN1    N      HN2     120.000    3.000
 CCL      HN1    N      CA      120.000    3.000
 CCL      HN2    N      CA      120.000    3.000
 CCL      N      CA     HA      109.470    3.000
 CCL      N      CA     CB      109.470    3.000
 CCL      N      CA     C       109.470    3.000
 CCL      HA     CA     CB      108.340    3.000
 CCL      HA     CA     C       108.810    3.000
 CCL      CB     CA     C       109.470    3.000
 CCL      CA     CB     HB1     109.470    3.000
 CCL      CA     CB     HB2     109.470    3.000
 CCL      CA     CB     CAF     111.000    3.000
 CCL      HB1    CB     HB2     107.900    3.000
 CCL      HB1    CB     CAF     109.470    3.000
 CCL      HB2    CB     CAF     109.470    3.000
 CCL      CB     CAF    HAF1    109.470    3.000
 CCL      CB     CAF    HAF2    109.470    3.000
 CCL      CB     CAF    CAE     111.000    3.000
 CCL      HAF1   CAF    HAF2    107.900    3.000
 CCL      HAF1   CAF    CAE     109.470    3.000
 CCL      HAF2   CAF    CAE     109.470    3.000
 CCL      CAF    CAE    HAE1    109.470    3.000
 CCL      CAF    CAE    HAE2    109.470    3.000
 CCL      CAF    CAE    CAI     111.000    3.000
 CCL      HAE1   CAE    HAE2    107.900    3.000
 CCL      HAE1   CAE    CAI     109.470    3.000
 CCL      HAE2   CAE    CAI     109.470    3.000
 CCL      CAE    CAI    HAI1    109.470    3.000
 CCL      CAE    CAI    HAI2    109.470    3.000
 CCL      CAE    CAI    NAM     112.000    3.000
 CCL      HAI1   CAI    HAI2    107.900    3.000
 CCL      HAI1   CAI    NAM     109.470    3.000
 CCL      HAI2   CAI    NAM     109.470    3.000
 CCL      CAI    NAM    HNAM    118.500    3.000
 CCL      CAI    NAM    CAP     121.500    3.000
 CCL      HNAM   NAM    CAP     120.000    3.000
 CCL      NAM    CAP    OAC     123.000    3.000
 CCL      NAM    CAP    OAN     118.000    3.000
 CCL      OAC    CAP    OAN     119.000    3.000
 CCL      CAP    OAN    CAR     111.800    3.000
 CCL      OAN    CAR    HAR     109.470    3.000
 CCL      OAN    CAR    CAK     109.470    3.000
 CCL      OAN    CAR    CAL     109.470    3.000
 CCL      HAR    CAR    CAK     108.340    3.000
 CCL      HAR    CAR    CAL     108.340    3.000
 CCL      CAK    CAR    CAL     109.470    3.000
 CCL      CAR    CAK    HAK2    109.470    3.000
 CCL      CAR    CAK    HAK1    109.470    3.000
 CCL      CAR    CAK    CAG     111.000    3.000
 CCL      HAK2   CAK    HAK1    107.900    3.000
 CCL      HAK2   CAK    CAG     109.470    3.000
 CCL      HAK1   CAK    CAG     109.470    3.000
 CCL      CAR    CAL    HAL1    109.470    3.000
 CCL      CAR    CAL    HAL2    109.470    3.000
 CCL      CAR    CAL    CAH     111.000    3.000
 CCL      HAL1   CAL    HAL2    107.900    3.000
 CCL      HAL1   CAL    CAH     109.470    3.000
 CCL      HAL2   CAL    CAH     109.470    3.000
 CCL      CAL    CAH    HAH1    109.470    3.000
 CCL      CAL    CAH    HAH2    109.470    3.000
 CCL      CAL    CAH    CAG     111.000    3.000
 CCL      HAH1   CAH    HAH2    107.900    3.000
 CCL      HAH1   CAH    CAG     109.470    3.000
 CCL      HAH2   CAH    CAG     109.470    3.000
 CCL      CAH    CAG    HAG2    109.470    3.000
 CCL      CAH    CAG    HAG1    109.470    3.000
 CCL      CAH    CAG    CAK     111.000    3.000
 CCL      HAG2   CAG    HAG1    107.900    3.000
 CCL      HAG2   CAG    CAK     109.470    3.000
 CCL      HAG1   CAG    CAK     109.470    3.000
 CCL      CA     C      OXT     118.500    3.000
 CCL      CA     C      O       118.500    3.000
 CCL      OXT    C      O       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
 CCL      var_1    HN2    N      CA     C        175.000   20.000   1
 CCL      var_2    N      CA     CB     CAF       65.020   20.000   3
 CCL      var_3    CA     CB     CAF    CAE     -179.974   20.000   3
 CCL      var_4    CB     CAF    CAE    CAI     -179.998   20.000   3
 CCL      var_5    CAF    CAE    CAI    NAM      179.968   20.000   3
 CCL      var_6    CAE    CAI    NAM    CAP      179.999   20.000   3
 CCL      CONST_1  CAI    NAM    CAP    OAN      180.000    0.000   0
 CCL      var_7    NAM    CAP    OAN    CAR      179.995   20.000   1
 CCL      var_8    CAP    OAN    CAR    CAL       92.796   20.000   1
 CCL      var_9    OAN    CAR    CAK    CAG     -120.000   20.000   3
 CCL      var_10   CAR    CAK    CAG    CAH      -30.000   20.000   3
 CCL      var_11   OAN    CAR    CAL    CAH      150.000   20.000   3
 CCL      var_12   CAR    CAL    CAH    CAG      -30.000   20.000   3
 CCL      var_13   CAL    CAH    CAG    CAK       30.000   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
 CCL      chir_01  CAR    CAK    CAL    OAN       positiv
 CCL      chir_02  CA     CB     C      N         positiv
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
 CCL      plan-1    CAP       0.020
 CCL      plan-1    OAN       0.020
 CCL      plan-1    OAC       0.020
 CCL      plan-1    NAM       0.020
 CCL      plan-1    HNAM      0.020
 CCL      plan-2    NAM       0.020
 CCL      plan-2    CAP       0.020
 CCL      plan-2    CAI       0.020
 CCL      plan-2    HNAM      0.020
 CCL      plan-3    C         0.020
 CCL      plan-3    CA        0.020
 CCL      plan-3    OXT       0.020
 CCL      plan-3    O         0.020
 CCL      plan-4    N         0.020
 CCL      plan-4    CA        0.020
 CCL      plan-4    HN1       0.020
 CCL      plan-4    HN2       0.020
# ------------------------------------------------------
