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
8DX      8DX '"(2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-h' non-polymer        34  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_8DX
#
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
 8DX           OAE    O    OC       -0.500      0.000    0.000    0.000
 8DX           CAN    C    C         0.000     -1.028   -0.569   -0.429
 8DX           OAC    O    OC       -0.500     -1.082   -0.947   -1.621
 8DX           CAS    C    CT        0.000     -2.201   -0.801    0.489
 8DX           CB     C    CH2       0.000     -2.131   -2.212    1.075
 8DX           HB     H    H         0.000     -3.036   -2.410    1.654
 8DX           HBA    H    H         0.000     -1.259   -2.292    1.727
 8DX           CA     C    CH1       0.000     -2.017   -3.231   -0.061
 8DX           HA     H    H         0.000     -1.157   -2.977   -0.695
 8DX           N      N    NH2       0.000     -3.244   -3.206   -0.867
 8DX           HNA    H    H         0.000     -4.022   -2.617   -0.595
 8DX           HN     H    H         0.000     -3.320   -3.777   -1.700
 8DX           C      C    C         0.000     -1.825   -4.609    0.519
 8DX           OXT    O    OC       -0.500     -0.693   -4.971    0.910
 8DX           O      O    OC       -0.500     -2.797   -5.392    0.604
 8DX           OAL    O    O2        0.000     -3.434   -0.632   -0.236
 8DX           CAR    C    CH1       0.000     -4.371   -0.059    0.689
 8DX           HAR    H    H         0.000     -4.718   -0.838    1.382
 8DX           CAH    C    CH2       0.000     -5.566    0.556   -0.011
 8DX           HAH    H    H         0.000     -6.296    0.861    0.742
 8DX           HAHA   H    H         0.000     -6.013   -0.193   -0.667
 8DX           CAP    C    CH1       0.000     -5.142    1.772   -0.837
 8DX           HAP    H    H         0.000     -6.028    2.244   -1.284
 8DX           OAF    O    OH1       0.000     -4.239    1.365   -1.867
 8DX           HOAF   H    H         0.000     -3.974    2.136   -2.385
 8DX           CAG    C    CH2       0.000     -4.443    2.765    0.101
 8DX           HAG    H    H         0.000     -5.122    3.057    0.905
 8DX           HAGA   H    H         0.000     -4.138    3.652   -0.457
 8DX           OAK    O    O2        0.000     -3.292    2.131    0.655
 8DX           CAQ    C    CH1       0.000     -3.547    0.985    1.467
 8DX           HAQ    H    H         0.000     -4.000    1.245    2.434
 8DX           CAJ    C    CH2       0.000     -2.189    0.241    1.626
 8DX           HAJA   H    H         0.000     -2.110   -0.269    2.588
 8DX           HAJ    H    H         0.000     -1.336    0.911    1.499
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
 8DX      OAE    n/a    CAN    START
 8DX      CAN    OAE    CAS    .
 8DX      OAC    CAN    .      .
 8DX      CAS    CAN    OAL    .
 8DX      CB     CAS    CA     .
 8DX      HB     CB     .      .
 8DX      HBA    CB     .      .
 8DX      CA     CB     C      .
 8DX      HA     CA     .      .
 8DX      N      CA     HN     .
 8DX      HNA    N      .      .
 8DX      HN     N      .      .
 8DX      C      CA     O      .
 8DX      OXT    C      .      .
 8DX      O      C      .      .
 8DX      OAL    CAS    CAR    .
 8DX      CAR    OAL    CAH    .
 8DX      HAR    CAR    .      .
 8DX      CAH    CAR    CAP    .
 8DX      HAH    CAH    .      .
 8DX      HAHA   CAH    .      .
 8DX      CAP    CAH    CAG    .
 8DX      HAP    CAP    .      .
 8DX      OAF    CAP    HOAF   .
 8DX      HOAF   OAF    .      .
 8DX      CAG    CAP    OAK    .
 8DX      HAG    CAG    .      .
 8DX      HAGA   CAG    .      .
 8DX      OAK    CAG    CAQ    .
 8DX      CAQ    OAK    CAJ    .
 8DX      HAQ    CAQ    .      .
 8DX      CAJ    CAQ    HAJ    .
 8DX      HAJA   CAJ    .      .
 8DX      HAJ    CAJ    .      END
 8DX      CAS    CAJ    .    ADD
 8DX      CAR    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
 8DX      O      C         deloc       1.250    0.020
 8DX      OXT    C         deloc       1.250    0.020
 8DX      C      CA        single      1.500    0.020
 8DX      N      CA        single      1.450    0.020
 8DX      CA     CB        single      1.524    0.020
 8DX      CB     CAS       single      1.524    0.020
 8DX      CAS    CAJ       single      1.524    0.020
 8DX      CAS    CAN       single      1.507    0.020
 8DX      OAL    CAS       single      1.426    0.020
 8DX      CAJ    CAQ       single      1.524    0.020
 8DX      OAC    CAN       deloc       1.250    0.020
 8DX      CAN    OAE       deloc       1.250    0.020
 8DX      CAR    OAL       single      1.426    0.020
 8DX      CAR    CAQ       single      1.524    0.020
 8DX      CAH    CAR       single      1.524    0.020
 8DX      CAQ    OAK       single      1.426    0.020
 8DX      CAP    CAH       single      1.524    0.020
 8DX      OAF    CAP       single      1.432    0.020
 8DX      CAG    CAP       single      1.524    0.020
 8DX      OAK    CAG       single      1.426    0.020
 8DX      HA     CA        single      1.099    0.020
 8DX      HN     N         single      1.010    0.020
 8DX      HNA    N         single      1.010    0.020
 8DX      HB     CB        single      1.092    0.020
 8DX      HBA    CB        single      1.092    0.020
 8DX      HAJ    CAJ       single      1.092    0.020
 8DX      HAJA   CAJ       single      1.092    0.020
 8DX      HAR    CAR       single      1.099    0.020
 8DX      HAQ    CAQ       single      1.099    0.020
 8DX      HAH    CAH       single      1.092    0.020
 8DX      HAHA   CAH       single      1.092    0.020
 8DX      HAP    CAP       single      1.099    0.020
 8DX      HOAF   OAF       single      0.967    0.020
 8DX      HAG    CAG       single      1.092    0.020
 8DX      HAGA   CAG       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
 8DX      OAE    CAN    OAC     123.000    3.000
 8DX      OAE    CAN    CAS     118.500    3.000
 8DX      OAC    CAN    CAS     118.500    3.000
 8DX      CAN    CAS    CB      109.470    3.000
 8DX      CAN    CAS    OAL     109.470    3.000
 8DX      CAN    CAS    CAJ     109.470    3.000
 8DX      CB     CAS    OAL     109.470    3.000
 8DX      CB     CAS    CAJ     111.000    3.000
 8DX      OAL    CAS    CAJ     109.470    3.000
 8DX      CAS    CB     HB      109.470    3.000
 8DX      CAS    CB     HBA     109.470    3.000
 8DX      CAS    CB     CA      111.000    3.000
 8DX      HB     CB     HBA     107.900    3.000
 8DX      HB     CB     CA      109.470    3.000
 8DX      HBA    CB     CA      109.470    3.000
 8DX      CB     CA     HA      108.340    3.000
 8DX      CB     CA     N       109.470    3.000
 8DX      CB     CA     C       109.470    3.000
 8DX      HA     CA     N       109.470    3.000
 8DX      HA     CA     C       108.810    3.000
 8DX      N      CA     C       109.470    3.000
 8DX      CA     N      HNA     120.000    3.000
 8DX      CA     N      HN      120.000    3.000
 8DX      HNA    N      HN      120.000    3.000
 8DX      CA     C      OXT     118.500    3.000
 8DX      CA     C      O       118.500    3.000
 8DX      OXT    C      O       123.000    3.000
 8DX      CAS    OAL    CAR     111.800    3.000
 8DX      OAL    CAR    HAR     109.470    3.000
 8DX      OAL    CAR    CAH     109.470    3.000
 8DX      OAL    CAR    CAQ     109.470    3.000
 8DX      HAR    CAR    CAH     108.340    3.000
 8DX      HAR    CAR    CAQ     108.340    3.000
 8DX      CAH    CAR    CAQ     111.000    3.000
 8DX      CAR    CAH    HAH     109.470    3.000
 8DX      CAR    CAH    HAHA    109.470    3.000
 8DX      CAR    CAH    CAP     111.000    3.000
 8DX      HAH    CAH    HAHA    107.900    3.000
 8DX      HAH    CAH    CAP     109.470    3.000
 8DX      HAHA   CAH    CAP     109.470    3.000
 8DX      CAH    CAP    HAP     108.340    3.000
 8DX      CAH    CAP    OAF     109.470    3.000
 8DX      CAH    CAP    CAG     109.470    3.000
 8DX      HAP    CAP    OAF     109.470    3.000
 8DX      HAP    CAP    CAG     108.340    3.000
 8DX      OAF    CAP    CAG     109.470    3.000
 8DX      CAP    OAF    HOAF    109.470    3.000
 8DX      CAP    CAG    HAG     109.470    3.000
 8DX      CAP    CAG    HAGA    109.470    3.000
 8DX      CAP    CAG    OAK     109.470    3.000
 8DX      HAG    CAG    HAGA    107.900    3.000
 8DX      HAG    CAG    OAK     109.470    3.000
 8DX      HAGA   CAG    OAK     109.470    3.000
 8DX      CAG    OAK    CAQ     111.800    3.000
 8DX      OAK    CAQ    HAQ     109.470    3.000
 8DX      OAK    CAQ    CAJ     109.470    3.000
 8DX      OAK    CAQ    CAR     109.470    3.000
 8DX      HAQ    CAQ    CAJ     108.340    3.000
 8DX      HAQ    CAQ    CAR     108.340    3.000
 8DX      CAJ    CAQ    CAR     111.000    3.000
 8DX      CAQ    CAJ    HAJA    109.470    3.000
 8DX      CAQ    CAJ    HAJ     109.470    3.000
 8DX      CAQ    CAJ    CAS     111.000    3.000
 8DX      HAJA   CAJ    HAJ     107.900    3.000
 8DX      HAJA   CAJ    CAS     109.470    3.000
 8DX      HAJ    CAJ    CAS     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
 8DX      var_1    OAE    CAN    CAS    OAL      143.232   20.000   1
 8DX      var_2    CAN    CAS    CAJ    CAQ      120.000   20.000   1
 8DX      var_3    CAN    CAS    CB     CA       -54.030   20.000   1
 8DX      var_4    CAS    CB     CA     C        174.985   20.000   3
 8DX      var_5    CB     CA     N      HN       176.077   20.000   1
 8DX      var_6    CB     CA     C      O        100.002   20.000   3
 8DX      var_7    CAN    CAS    OAL    CAR     -150.000   20.000   1
 8DX      var_8    CAS    OAL    CAR    CAH      150.000   20.000   1
 8DX      var_9    OAL    CAR    CAQ    OAK       60.000   20.000   3
 8DX      var_10   OAL    CAR    CAH    CAP      -60.000   20.000   3
 8DX      var_11   CAR    CAH    CAP    CAG      -60.000   20.000   3
 8DX      var_12   CAH    CAP    OAF    HOAF    -179.964   20.000   1
 8DX      var_13   CAH    CAP    CAG    OAK       60.000   20.000   3
 8DX      var_14   CAP    CAG    OAK    CAQ      -60.000   20.000   1
 8DX      var_15   CAG    OAK    CAQ    CAJ      150.000   20.000   1
 8DX      var_16   OAK    CAQ    CAJ    CAS      -90.000   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
 8DX      chir_01  CA     C      N      CB        negativ
 8DX      chir_02  CAS    CB     CAJ    CAN       negativ
 8DX      chir_03  CAR    OAL    CAQ    CAH       negativ
 8DX      chir_04  CAQ    CAJ    CAR    OAK       positiv
 8DX      chir_05  CAP    CAH    OAF    CAG       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
 8DX      plan-1    C         0.020
 8DX      plan-1    O         0.020
 8DX      plan-1    OXT       0.020
 8DX      plan-1    CA        0.020
 8DX      plan-2    N         0.020
 8DX      plan-2    CA        0.020
 8DX      plan-2    HN        0.020
 8DX      plan-2    HNA       0.020
 8DX      plan-3    CAN       0.020
 8DX      plan-3    CAS       0.020
 8DX      plan-3    OAC       0.020
 8DX      plan-3    OAE       0.020
# ------------------------------------------------------
