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
K7I      K7I 'L-alanyl-N-[(1S,2R)-1-benzyl-2-hydro' non-polymer        47  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K7I
#
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
 K7I           O      O    O         0.000      0.000    0.000    0.000
 K7I           C      C    C         0.000     -0.367    0.776   -0.857
 K7I           CA     C    CH1       0.000      0.570    1.171   -1.969
 K7I           HA     H    H         0.000      0.728    2.258   -1.946
 K7I           N      N    NH2       0.000      1.858    0.486   -1.789
 K7I           HNA    H    H         0.000      2.718    1.019   -1.730
 K7I           HN     H    H         0.000      1.896   -0.525   -1.723
 K7I           CB     C    CH3       0.000     -0.037    0.772   -3.314
 K7I           HBB    H    H         0.000      0.622    1.050   -4.096
 K7I           HBA    H    H         0.000     -0.188   -0.276   -3.338
 K7I           HB     H    H         0.000     -0.965    1.265   -3.444
 K7I           NAN    N    NH1       0.000     -1.615    1.285   -0.815
 K7I           HNAN   H    H         0.000     -1.921    1.931   -1.528
 K7I           CAU    C    CH1       0.000     -2.527    0.901    0.266
 K7I           HAU    H    H         0.000     -2.350   -0.149    0.539
 K7I           CAC    C    CH3       0.000     -2.279    1.794    1.483
 K7I           HACB   H    H         0.000     -2.450    2.806    1.220
 K7I           HACA   H    H         0.000     -2.937    1.517    2.265
 K7I           HAC    H    H         0.000     -1.277    1.679    1.808
 K7I           CAQ    C    C         0.000     -3.951    1.066   -0.197
 K7I           OAF    O    O         0.000     -4.182    1.464   -1.320
 K7I           NAO    N    NH1       0.000     -4.969    0.770    0.636
 K7I           HNAO   H    H         0.000     -4.777    0.438    1.570
 K7I           CAV    C    CH1       0.000     -6.354    0.930    0.185
 K7I           HAV    H    H         0.000     -6.424    0.679   -0.882
 K7I           CAT    C    CH1       0.000     -6.795    2.379    0.398
 K7I           HAT    H    H         0.000     -6.726    2.631    1.466
 K7I           CAB    C    CH3       0.000     -5.886    3.312   -0.406
 K7I           HABB   H    H         0.000     -6.190    4.316   -0.259
 K7I           HABA   H    H         0.000     -4.884    3.196   -0.081
 K7I           HAB    H    H         0.000     -5.953    3.071   -1.435
 K7I           OAG    O    OH1       0.000     -8.145    2.535   -0.041
 K7I           HOAG   H    H         0.000     -8.206    2.314   -0.980
 K7I           CAM    C    CH2       0.000     -7.262   -0.003    0.989
 K7I           HAM    H    H         0.000     -8.303    0.181    0.717
 K7I           HAMA   H    H         0.000     -7.126    0.188    2.055
 K7I           CAR    C    CR6       0.000     -6.907   -1.436    0.685
 K7I           CAK    C    CR16      0.000     -5.954   -2.088    1.444
 K7I           HAK    H    H         0.000     -5.462   -1.569    2.258
 K7I           CAL    C    CR16      0.000     -7.536   -2.098   -0.352
 K7I           HAL    H    H         0.000     -8.284   -1.587   -0.946
 K7I           CAJ    C    CR16      0.000     -7.210   -3.412   -0.632
 K7I           HAJ    H    H         0.000     -7.702   -3.931   -1.445
 K7I           CAH    C    CR16      0.000     -6.256   -4.063    0.126
 K7I           HAH    H    H         0.000     -6.000   -5.093   -0.093
 K7I           CAI    C    CR16      0.000     -5.628   -3.402    1.165
 K7I           HAI    H    H         0.000     -4.882   -3.913    1.760
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
 K7I      O      n/a    C      START
 K7I      C      O      NAN    .
 K7I      CA     C      CB     .
 K7I      HA     CA     .      .
 K7I      N      CA     HN     .
 K7I      HNA    N      .      .
 K7I      HN     N      .      .
 K7I      CB     CA     HB     .
 K7I      HBB    CB     .      .
 K7I      HBA    CB     .      .
 K7I      HB     CB     .      .
 K7I      NAN    C      CAU    .
 K7I      HNAN   NAN    .      .
 K7I      CAU    NAN    CAQ    .
 K7I      HAU    CAU    .      .
 K7I      CAC    CAU    HAC    .
 K7I      HACB   CAC    .      .
 K7I      HACA   CAC    .      .
 K7I      HAC    CAC    .      .
 K7I      CAQ    CAU    NAO    .
 K7I      OAF    CAQ    .      .
 K7I      NAO    CAQ    CAV    .
 K7I      HNAO   NAO    .      .
 K7I      CAV    NAO    CAM    .
 K7I      HAV    CAV    .      .
 K7I      CAT    CAV    OAG    .
 K7I      HAT    CAT    .      .
 K7I      CAB    CAT    HAB    .
 K7I      HABB   CAB    .      .
 K7I      HABA   CAB    .      .
 K7I      HAB    CAB    .      .
 K7I      OAG    CAT    HOAG   .
 K7I      HOAG   OAG    .      .
 K7I      CAM    CAV    CAR    .
 K7I      HAM    CAM    .      .
 K7I      HAMA   CAM    .      .
 K7I      CAR    CAM    CAL    .
 K7I      CAK    CAR    HAK    .
 K7I      HAK    CAK    .      .
 K7I      CAL    CAR    CAJ    .
 K7I      HAL    CAL    .      .
 K7I      CAJ    CAL    CAH    .
 K7I      HAJ    CAJ    .      .
 K7I      CAH    CAJ    CAI    .
 K7I      HAH    CAH    .      .
 K7I      CAI    CAH    HAI    .
 K7I      HAI    CAI    .      END
 K7I      CAK    CAI    .    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
 K7I      CAK    CAI       double      1.390    0.020
 K7I      CAK    CAR       single      1.390    0.020
 K7I      CAI    CAH       single      1.390    0.020
 K7I      CAH    CAJ       double      1.390    0.020
 K7I      CAJ    CAL       single      1.390    0.020
 K7I      CAL    CAR       double      1.390    0.020
 K7I      CAR    CAM       single      1.511    0.020
 K7I      CAM    CAV       single      1.524    0.020
 K7I      CAV    NAO       single      1.450    0.020
 K7I      CAT    CAV       single      1.524    0.020
 K7I      OAG    CAT       single      1.432    0.020
 K7I      NAO    CAQ       single      1.330    0.020
 K7I      OAF    CAQ       double      1.220    0.020
 K7I      CAQ    CAU       single      1.500    0.020
 K7I      CAC    CAU       single      1.524    0.020
 K7I      CAU    NAN       single      1.450    0.020
 K7I      NAN    C         single      1.330    0.020
 K7I      C      O         double      1.220    0.020
 K7I      CA     C         single      1.500    0.020
 K7I      CB     CA        single      1.524    0.020
 K7I      N      CA        single      1.450    0.020
 K7I      CAB    CAT       single      1.524    0.020
 K7I      HAK    CAK       single      1.083    0.020
 K7I      HAI    CAI       single      1.083    0.020
 K7I      HAH    CAH       single      1.083    0.020
 K7I      HAJ    CAJ       single      1.083    0.020
 K7I      HAL    CAL       single      1.083    0.020
 K7I      HAM    CAM       single      1.092    0.020
 K7I      HAMA   CAM       single      1.092    0.020
 K7I      HAV    CAV       single      1.099    0.020
 K7I      HOAG   OAG       single      0.967    0.020
 K7I      HNAO   NAO       single      1.010    0.020
 K7I      HAU    CAU       single      1.099    0.020
 K7I      HAC    CAC       single      1.059    0.020
 K7I      HACA   CAC       single      1.059    0.020
 K7I      HACB   CAC       single      1.059    0.020
 K7I      HNAN   NAN       single      1.010    0.020
 K7I      HA     CA        single      1.099    0.020
 K7I      HB     CB        single      1.059    0.020
 K7I      HBA    CB        single      1.059    0.020
 K7I      HBB    CB        single      1.059    0.020
 K7I      HN     N         single      1.010    0.020
 K7I      HNA    N         single      1.010    0.020
 K7I      HAT    CAT       single      1.099    0.020
 K7I      HAB    CAB       single      1.059    0.020
 K7I      HABA   CAB       single      1.059    0.020
 K7I      HABB   CAB       single      1.059    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
 K7I      O      C      CA      120.500    3.000
 K7I      O      C      NAN     123.000    3.000
 K7I      CA     C      NAN     116.500    3.000
 K7I      C      CA     HA      108.810    3.000
 K7I      C      CA     N       109.470    3.000
 K7I      C      CA     CB      109.470    3.000
 K7I      HA     CA     N       109.470    3.000
 K7I      HA     CA     CB      108.340    3.000
 K7I      N      CA     CB      109.470    3.000
 K7I      CA     N      HNA     120.000    3.000
 K7I      CA     N      HN      120.000    3.000
 K7I      HNA    N      HN      120.000    3.000
 K7I      CA     CB     HBB     109.470    3.000
 K7I      CA     CB     HBA     109.470    3.000
 K7I      CA     CB     HB      109.470    3.000
 K7I      HBB    CB     HBA     109.470    3.000
 K7I      HBB    CB     HB      109.470    3.000
 K7I      HBA    CB     HB      109.470    3.000
 K7I      C      NAN    HNAN    120.000    3.000
 K7I      C      NAN    CAU     121.500    3.000
 K7I      HNAN   NAN    CAU     118.500    3.000
 K7I      NAN    CAU    HAU     108.550    3.000
 K7I      NAN    CAU    CAC     110.000    3.000
 K7I      NAN    CAU    CAQ     111.600    3.000
 K7I      HAU    CAU    CAC     108.340    3.000
 K7I      HAU    CAU    CAQ     108.810    3.000
 K7I      CAC    CAU    CAQ     109.470    3.000
 K7I      CAU    CAC    HACB    109.470    3.000
 K7I      CAU    CAC    HACA    109.470    3.000
 K7I      CAU    CAC    HAC     109.470    3.000
 K7I      HACB   CAC    HACA    109.470    3.000
 K7I      HACB   CAC    HAC     109.470    3.000
 K7I      HACA   CAC    HAC     109.470    3.000
 K7I      CAU    CAQ    OAF     120.500    3.000
 K7I      CAU    CAQ    NAO     116.500    3.000
 K7I      OAF    CAQ    NAO     123.000    3.000
 K7I      CAQ    NAO    HNAO    120.000    3.000
 K7I      CAQ    NAO    CAV     121.500    3.000
 K7I      HNAO   NAO    CAV     118.500    3.000
 K7I      NAO    CAV    HAV     108.550    3.000
 K7I      NAO    CAV    CAT     110.000    3.000
 K7I      NAO    CAV    CAM     110.000    3.000
 K7I      HAV    CAV    CAT     108.340    3.000
 K7I      HAV    CAV    CAM     108.340    3.000
 K7I      CAT    CAV    CAM     111.000    3.000
 K7I      CAV    CAT    HAT     108.340    3.000
 K7I      CAV    CAT    CAB     111.000    3.000
 K7I      CAV    CAT    OAG     109.470    3.000
 K7I      HAT    CAT    CAB     108.340    3.000
 K7I      HAT    CAT    OAG     109.470    3.000
 K7I      CAB    CAT    OAG     109.470    3.000
 K7I      CAT    CAB    HABB    109.470    3.000
 K7I      CAT    CAB    HABA    109.470    3.000
 K7I      CAT    CAB    HAB     109.470    3.000
 K7I      HABB   CAB    HABA    109.470    3.000
 K7I      HABB   CAB    HAB     109.470    3.000
 K7I      HABA   CAB    HAB     109.470    3.000
 K7I      CAT    OAG    HOAG    109.470    3.000
 K7I      CAV    CAM    HAM     109.470    3.000
 K7I      CAV    CAM    HAMA    109.470    3.000
 K7I      CAV    CAM    CAR     109.470    3.000
 K7I      HAM    CAM    HAMA    107.900    3.000
 K7I      HAM    CAM    CAR     109.470    3.000
 K7I      HAMA   CAM    CAR     109.470    3.000
 K7I      CAM    CAR    CAK     120.000    3.000
 K7I      CAM    CAR    CAL     120.000    3.000
 K7I      CAK    CAR    CAL     120.000    3.000
 K7I      CAR    CAK    HAK     120.000    3.000
 K7I      CAR    CAK    CAI     120.000    3.000
 K7I      HAK    CAK    CAI     120.000    3.000
 K7I      CAR    CAL    HAL     120.000    3.000
 K7I      CAR    CAL    CAJ     120.000    3.000
 K7I      HAL    CAL    CAJ     120.000    3.000
 K7I      CAL    CAJ    HAJ     120.000    3.000
 K7I      CAL    CAJ    CAH     120.000    3.000
 K7I      HAJ    CAJ    CAH     120.000    3.000
 K7I      CAJ    CAH    HAH     120.000    3.000
 K7I      CAJ    CAH    CAI     120.000    3.000
 K7I      HAH    CAH    CAI     120.000    3.000
 K7I      CAH    CAI    HAI     120.000    3.000
 K7I      CAH    CAI    CAK     120.000    3.000
 K7I      HAI    CAI    CAK     120.000    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
 K7I      var_1    O      C      CA     CB       119.978   20.000   3
 K7I      var_2    C      CA     N      HN        56.068   20.000   1
 K7I      var_3    C      CA     CB     HB        59.951   20.000   3
 K7I      CONST_1  O      C      NAN    CAU        0.000    0.000   0
 K7I      var_4    C      NAN    CAU    CAQ     -155.004   20.000   3
 K7I      var_5    NAN    CAU    CAC    HAC      -59.967   20.000   3
 K7I      var_6    NAN    CAU    CAQ    NAO      179.995   20.000   3
 K7I      CONST_2  CAU    CAQ    NAO    CAV      180.000    0.000   0
 K7I      var_7    CAQ    NAO    CAV    CAM      154.977   20.000   3
 K7I      var_8    NAO    CAV    CAT    OAG      179.995   20.000   3
 K7I      var_9    CAV    CAT    CAB    HAB       60.029   20.000   3
 K7I      var_10   CAV    CAT    OAG    HOAG     -60.038   20.000   1
 K7I      var_11   NAO    CAV    CAM    CAR      -64.981   20.000   3
 K7I      var_12   CAV    CAM    CAR    CAL      -90.068   20.000   2
 K7I      CONST_3  CAM    CAR    CAK    CAI      180.000    0.000   0
 K7I      CONST_4  CAR    CAK    CAI    CAH        0.000    0.000   0
 K7I      CONST_5  CAM    CAR    CAL    CAJ      180.000    0.000   0
 K7I      CONST_6  CAR    CAL    CAJ    CAH        0.000    0.000   0
 K7I      CONST_7  CAL    CAJ    CAH    CAI        0.000    0.000   0
 K7I      CONST_8  CAJ    CAH    CAI    CAK        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
 K7I      chir_01  CAV    CAM    NAO    CAT       positiv
 K7I      chir_02  CAU    CAQ    CAC    NAN       positiv
 K7I      chir_03  CA     C      CB     N         positiv
 K7I      chir_04  CAT    CAV    OAG    CAB       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
 K7I      plan-1    CAK       0.020
 K7I      plan-1    CAI       0.020
 K7I      plan-1    CAR       0.020
 K7I      plan-1    HAK       0.020
 K7I      plan-1    CAH       0.020
 K7I      plan-1    CAJ       0.020
 K7I      plan-1    CAL       0.020
 K7I      plan-1    HAI       0.020
 K7I      plan-1    HAH       0.020
 K7I      plan-1    HAJ       0.020
 K7I      plan-1    HAL       0.020
 K7I      plan-1    CAM       0.020
 K7I      plan-2    NAO       0.020
 K7I      plan-2    CAV       0.020
 K7I      plan-2    CAQ       0.020
 K7I      plan-2    HNAO      0.020
 K7I      plan-3    CAQ       0.020
 K7I      plan-3    NAO       0.020
 K7I      plan-3    OAF       0.020
 K7I      plan-3    CAU       0.020
 K7I      plan-3    HNAO      0.020
 K7I      plan-4    NAN       0.020
 K7I      plan-4    CAU       0.020
 K7I      plan-4    C         0.020
 K7I      plan-4    HNAN      0.020
 K7I      plan-5    C         0.020
 K7I      plan-5    NAN       0.020
 K7I      plan-5    O         0.020
 K7I      plan-5    CA        0.020
 K7I      plan-5    HNAN      0.020
 K7I      plan-6    N         0.020
 K7I      plan-6    CA        0.020
 K7I      plan-6    HN        0.020
 K7I      plan-6    HNA       0.020
# ------------------------------------------------------
