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
8EP      8EP '"(2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-' non-polymer        35  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_8EP
#
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
 8EP           O      O    OC       -0.500      0.000    0.000    0.000
 8EP           C      C    C         0.000     -0.892   -0.834   -0.270
 8EP           OXT    O    OC       -0.500     -0.608   -2.050   -0.354
 8EP           CA     C    CH1       0.000     -2.309   -0.374   -0.494
 8EP           HA     H    H         0.000     -2.304    0.563   -1.069
 8EP           N      N    NH2       0.000     -3.046   -1.403   -1.242
 8EP           HNA    H    H         0.000     -3.453   -1.186   -2.145
 8EP           HN     H    H         0.000     -3.152   -2.335   -0.860
 8EP           CB     C    CH2       0.000     -2.990   -0.141    0.856
 8EP           HB     H    H         0.000     -2.393    0.557    1.448
 8EP           HBA    H    H         0.000     -3.074   -1.090    1.389
 8EP           CAT    C    CT        0.000     -4.385    0.444    0.630
 8EP           CAN    C    C         0.000     -4.289    1.680   -0.226
 8EP           OAE    O    OC       -0.500     -4.246    2.810    0.309
 8EP           OAC    O    OC       -0.500     -4.252    1.578   -1.472
 8EP           CAJ    C    CH2       0.000     -5.034    0.795    1.988
 8EP           HAJ    H    H         0.000     -4.985    1.861    2.222
 8EP           HAJA   H    H         0.000     -4.620    0.222    2.820
 8EP           CAR    C    CH1       0.000     -6.521    0.379    1.754
 8EP           HAR    H    H         0.000     -7.050    0.139    2.687
 8EP           CAS    C    CH1       0.000     -6.319   -0.850    0.846
 8EP           HAS    H    H         0.000     -6.037   -1.708    1.472
 8EP           OAL    O    O2        0.000     -5.223   -0.529   -0.012
 8EP           OAK    O    O2        0.000     -7.134    1.444    1.024
 8EP           CAH    C    CH2       0.000     -8.373    1.127    0.397
 8EP           HAH    H    H         0.000     -8.778    2.014   -0.094
 8EP           HAHA   H    H         0.000     -9.086    0.768    1.142
 8EP           CAP    C    CH1       0.000     -8.127    0.030   -0.647
 8EP           HAP    H    H         0.000     -9.071   -0.224   -1.148
 8EP           OAF    O    OH1       0.000     -7.176    0.489   -1.611
 8EP           HOAF   H    H         0.000     -7.528    1.267   -2.065
 8EP           CAQ    C    CH1       0.000     -7.577   -1.202    0.074
 8EP           HAQ    H    H         0.000     -7.342   -1.981   -0.665
 8EP           OAG    O    OH1       0.000     -8.563   -1.697    0.982
 8EP           HOAG   H    H         0.000     -9.366   -1.922    0.494
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
 8EP      O      n/a    C      START
 8EP      C      O      CA     .
 8EP      OXT    C      .      .
 8EP      CA     C      CB     .
 8EP      HA     CA     .      .
 8EP      N      CA     HN     .
 8EP      HNA    N      .      .
 8EP      HN     N      .      .
 8EP      CB     CA     CAT    .
 8EP      HB     CB     .      .
 8EP      HBA    CB     .      .
 8EP      CAT    CB     CAJ    .
 8EP      CAN    CAT    OAC    .
 8EP      OAE    CAN    .      .
 8EP      OAC    CAN    .      .
 8EP      CAJ    CAT    CAR    .
 8EP      HAJ    CAJ    .      .
 8EP      HAJA   CAJ    .      .
 8EP      CAR    CAJ    OAK    .
 8EP      HAR    CAR    .      .
 8EP      CAS    CAR    OAL    .
 8EP      HAS    CAS    .      .
 8EP      OAL    CAS    .      .
 8EP      OAK    CAR    CAH    .
 8EP      CAH    OAK    CAP    .
 8EP      HAH    CAH    .      .
 8EP      HAHA   CAH    .      .
 8EP      CAP    CAH    CAQ    .
 8EP      HAP    CAP    .      .
 8EP      OAF    CAP    HOAF   .
 8EP      HOAF   OAF    .      .
 8EP      CAQ    CAP    OAG    .
 8EP      HAQ    CAQ    .      .
 8EP      OAG    CAQ    HOAG   .
 8EP      HOAG   OAG    .      END
 8EP      CAT    OAL    .    ADD
 8EP      CAS    CAQ    .    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
 8EP      OAC    CAN       deloc       1.250    0.020
 8EP      OAE    CAN       deloc       1.250    0.020
 8EP      CAN    CAT       single      1.507    0.020
 8EP      CAT    CB        single      1.524    0.020
 8EP      CAT    OAL       single      1.426    0.020
 8EP      CAJ    CAT       single      1.524    0.020
 8EP      CB     CA        single      1.524    0.020
 8EP      N      CA        single      1.450    0.020
 8EP      CA     C         single      1.500    0.020
 8EP      OXT    C         deloc       1.250    0.020
 8EP      C      O         deloc       1.250    0.020
 8EP      OAL    CAS       single      1.426    0.020
 8EP      CAS    CAQ       single      1.524    0.020
 8EP      CAS    CAR       single      1.524    0.020
 8EP      OAG    CAQ       single      1.432    0.020
 8EP      CAQ    CAP       single      1.524    0.020
 8EP      OAF    CAP       single      1.432    0.020
 8EP      CAP    CAH       single      1.524    0.020
 8EP      CAH    OAK       single      1.426    0.020
 8EP      OAK    CAR       single      1.426    0.020
 8EP      CAR    CAJ       single      1.524    0.020
 8EP      HB     CB        single      1.092    0.020
 8EP      HBA    CB        single      1.092    0.020
 8EP      HA     CA        single      1.099    0.020
 8EP      HN     N         single      1.010    0.020
 8EP      HNA    N         single      1.010    0.020
 8EP      HAS    CAS       single      1.099    0.020
 8EP      HAQ    CAQ       single      1.099    0.020
 8EP      HOAG   OAG       single      0.967    0.020
 8EP      HAP    CAP       single      1.099    0.020
 8EP      HOAF   OAF       single      0.967    0.020
 8EP      HAH    CAH       single      1.092    0.020
 8EP      HAHA   CAH       single      1.092    0.020
 8EP      HAR    CAR       single      1.099    0.020
 8EP      HAJ    CAJ       single      1.092    0.020
 8EP      HAJA   CAJ       single      1.092    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
 8EP      O      C      OXT     123.000    3.000
 8EP      O      C      CA      118.500    3.000
 8EP      OXT    C      CA      118.500    3.000
 8EP      C      CA     HA      108.810    3.000
 8EP      C      CA     N       109.470    3.000
 8EP      C      CA     CB      109.470    3.000
 8EP      HA     CA     N       109.470    3.000
 8EP      HA     CA     CB      108.340    3.000
 8EP      N      CA     CB      109.470    3.000
 8EP      CA     N      HNA     120.000    3.000
 8EP      CA     N      HN      120.000    3.000
 8EP      HNA    N      HN      120.000    3.000
 8EP      CA     CB     HB      109.470    3.000
 8EP      CA     CB     HBA     109.470    3.000
 8EP      CA     CB     CAT     111.000    3.000
 8EP      HB     CB     HBA     107.900    3.000
 8EP      HB     CB     CAT     109.470    3.000
 8EP      HBA    CB     CAT     109.470    3.000
 8EP      CB     CAT    CAN     109.470    3.000
 8EP      CB     CAT    CAJ     111.000    3.000
 8EP      CB     CAT    OAL     109.470    3.000
 8EP      CAN    CAT    CAJ     109.470    3.000
 8EP      CAN    CAT    OAL     109.470    3.000
 8EP      CAJ    CAT    OAL     109.470    3.000
 8EP      CAT    CAN    OAE     118.500    3.000
 8EP      CAT    CAN    OAC     118.500    3.000
 8EP      OAE    CAN    OAC     123.000    3.000
 8EP      CAT    CAJ    HAJ     109.470    3.000
 8EP      CAT    CAJ    HAJA    109.470    3.000
 8EP      CAT    CAJ    CAR     111.000    3.000
 8EP      HAJ    CAJ    HAJA    107.900    3.000
 8EP      HAJ    CAJ    CAR     109.470    3.000
 8EP      HAJA   CAJ    CAR     109.470    3.000
 8EP      CAJ    CAR    HAR     108.340    3.000
 8EP      CAJ    CAR    CAS     111.000    3.000
 8EP      CAJ    CAR    OAK     109.470    3.000
 8EP      HAR    CAR    CAS     108.340    3.000
 8EP      HAR    CAR    OAK     109.470    3.000
 8EP      CAS    CAR    OAK     109.470    3.000
 8EP      CAR    CAS    HAS     108.340    3.000
 8EP      CAR    CAS    OAL     109.470    3.000
 8EP      CAR    CAS    CAQ     111.000    3.000
 8EP      HAS    CAS    OAL     109.470    3.000
 8EP      HAS    CAS    CAQ     108.340    3.000
 8EP      OAL    CAS    CAQ     109.470    3.000
 8EP      CAS    OAL    CAT     111.800    3.000
 8EP      CAR    OAK    CAH     111.800    3.000
 8EP      OAK    CAH    HAH     109.470    3.000
 8EP      OAK    CAH    HAHA    109.470    3.000
 8EP      OAK    CAH    CAP     109.470    3.000
 8EP      HAH    CAH    HAHA    107.900    3.000
 8EP      HAH    CAH    CAP     109.470    3.000
 8EP      HAHA   CAH    CAP     109.470    3.000
 8EP      CAH    CAP    HAP     108.340    3.000
 8EP      CAH    CAP    OAF     109.470    3.000
 8EP      CAH    CAP    CAQ     111.000    3.000
 8EP      HAP    CAP    OAF     109.470    3.000
 8EP      HAP    CAP    CAQ     108.340    3.000
 8EP      OAF    CAP    CAQ     109.470    3.000
 8EP      CAP    OAF    HOAF    109.470    3.000
 8EP      CAP    CAQ    HAQ     108.340    3.000
 8EP      CAP    CAQ    OAG     109.470    3.000
 8EP      CAP    CAQ    CAS     111.000    3.000
 8EP      HAQ    CAQ    OAG     109.470    3.000
 8EP      HAQ    CAQ    CAS     108.340    3.000
 8EP      OAG    CAQ    CAS     109.470    3.000
 8EP      CAQ    OAG    HOAG    109.470    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
 8EP      var_1    O      C      CA     CB       -80.036   20.000   3
 8EP      var_2    C      CA     N      HN        59.983   20.000   1
 8EP      var_3    C      CA     CB     CAT      175.015   20.000   3
 8EP      var_4    CA     CB     CAT    CAJ     -175.214   20.000   1
 8EP      var_5    CB     CAT    OAL    CAS      120.000   20.000   1
 8EP      var_6    CB     CAT    CAN    OAC       84.281   20.000   1
 8EP      var_7    CB     CAT    CAJ    CAR     -150.000   20.000   1
 8EP      var_8    CAT    CAJ    CAR    OAK      -90.000   20.000   3
 8EP      var_9    CAJ    CAR    CAS    OAL      -30.000   20.000   3
 8EP      var_10   CAR    CAS    CAQ    CAP       60.000   20.000   3
 8EP      var_11   CAR    CAS    OAL    CAT       30.000   20.000   1
 8EP      var_12   CAJ    CAR    OAK    CAH      150.000   20.000   1
 8EP      var_13   CAR    OAK    CAH    CAP      -60.000   20.000   1
 8EP      var_14   OAK    CAH    CAP    CAQ       60.000   20.000   3
 8EP      var_15   CAH    CAP    OAF    HOAF     -61.262   20.000   1
 8EP      var_16   CAH    CAP    CAQ    OAG       60.000   20.000   3
 8EP      var_17   CAP    CAQ    OAG    HOAG      58.983   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
 8EP      chir_01  CAT    CAN    CB     OAL       positiv
 8EP      chir_02  CA     CB     N      C         positiv
 8EP      chir_03  CAS    OAL    CAQ    CAR       positiv
 8EP      chir_04  CAQ    CAS    OAG    CAP       negativ
 8EP      chir_05  CAP    CAQ    OAF    CAH       positiv
 8EP      chir_06  CAR    CAS    OAK    CAJ       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
 8EP      plan-1    CAN       0.020
 8EP      plan-1    OAC       0.020
 8EP      plan-1    OAE       0.020
 8EP      plan-1    CAT       0.020
 8EP      plan-2    N         0.020
 8EP      plan-2    CA        0.020
 8EP      plan-2    HN        0.020
 8EP      plan-2    HNA       0.020
 8EP      plan-3    C         0.020
 8EP      plan-3    CA        0.020
 8EP      plan-3    OXT       0.020
 8EP      plan-3    O         0.020
# ------------------------------------------------------
