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
9DX      9DX '"(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-h' non-polymer        34  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9DX
#
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
 9DX           O      O    OC       -0.500      0.000    0.000    0.000
 9DX           C      C    C         0.000     -0.912   -0.856   -0.031
 9DX           OXT    O    OC       -0.500     -0.655   -2.053    0.227
 9DX           CA     C    CH1       0.000     -2.320   -0.446   -0.378
 9DX           HA     H    H         0.000     -2.296    0.295   -1.190
 9DX           N      N    NH2       0.000     -3.080   -1.625   -0.813
 9DX           HNA    H    H         0.000     -3.876   -1.947   -0.275
 9DX           HN     H    H         0.000     -2.814   -2.124   -1.653
 9DX           CB     C    CH2       0.000     -2.990    0.169    0.853
 9DX           HB     H    H         0.000     -2.376    0.989    1.229
 9DX           HBA    H    H         0.000     -3.093   -0.593    1.629
 9DX           CAS    C    CT        0.000     -4.373    0.699    0.469
 9DX           CAN    C    C         0.000     -4.253    1.646   -0.697
 9DX           OAE    O    OC       -0.500     -4.183    2.879   -0.495
 9DX           OAC    O    OC       -0.500     -4.221    1.201   -1.865
 9DX           CAJ    C    CH2       0.000     -5.009    1.427    1.673
 9DX           HAJ    H    H         0.000     -4.936    2.514    1.603
 9DX           HAJA   H    H         0.000     -4.606    1.098    2.633
 9DX           CAQ    C    CH1       0.000     -6.505    0.995    1.560
 9DX           HAQ    H    H         0.000     -7.036    1.035    2.521
 9DX           CAR    C    CH1       0.000     -6.333   -0.442    1.030
 9DX           HAR    H    H         0.000     -6.069   -1.098    1.870
 9DX           OAL    O    O2        0.000     -5.234   -0.396    0.120
 9DX           OAK    O    O2        0.000     -7.097    1.829    0.563
 9DX           CAG    C    CH2       0.000     -8.345    1.377    0.043
 9DX           HAG    H    H         0.000     -8.732    2.102   -0.676
 9DX           HAGA   H    H         0.000     -9.064    1.255    0.856
 9DX           CAH    C    CH2       0.000     -8.126    0.029   -0.655
 9DX           HAH    H    H         0.000     -7.396    0.138   -1.459
 9DX           HAHA   H    H         0.000     -9.068   -0.336   -1.068
 9DX           CAP    C    CH1       0.000     -7.601   -0.966    0.382
 9DX           HAP    H    H         0.000     -8.366   -1.120    1.156
 9DX           OAF    O    OH1       0.000     -7.322   -2.212   -0.259
 9DX           HOAF   H    H         0.000     -8.128   -2.548   -0.673
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
 9DX      O      n/a    C      START
 9DX      C      O      CA     .
 9DX      OXT    C      .      .
 9DX      CA     C      CB     .
 9DX      HA     CA     .      .
 9DX      N      CA     HN     .
 9DX      HNA    N      .      .
 9DX      HN     N      .      .
 9DX      CB     CA     CAS    .
 9DX      HB     CB     .      .
 9DX      HBA    CB     .      .
 9DX      CAS    CB     CAJ    .
 9DX      CAN    CAS    OAC    .
 9DX      OAE    CAN    .      .
 9DX      OAC    CAN    .      .
 9DX      CAJ    CAS    CAQ    .
 9DX      HAJ    CAJ    .      .
 9DX      HAJA   CAJ    .      .
 9DX      CAQ    CAJ    OAK    .
 9DX      HAQ    CAQ    .      .
 9DX      CAR    CAQ    OAL    .
 9DX      HAR    CAR    .      .
 9DX      OAL    CAR    .      .
 9DX      OAK    CAQ    CAG    .
 9DX      CAG    OAK    CAH    .
 9DX      HAG    CAG    .      .
 9DX      HAGA   CAG    .      .
 9DX      CAH    CAG    CAP    .
 9DX      HAH    CAH    .      .
 9DX      HAHA   CAH    .      .
 9DX      CAP    CAH    OAF    .
 9DX      HAP    CAP    .      .
 9DX      OAF    CAP    HOAF   .
 9DX      HOAF   OAF    .      END
 9DX      CAS    OAL    .    ADD
 9DX      CAR    CAP    .    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
 9DX      OAC    CAN       deloc       1.250    0.020
 9DX      OAE    CAN       deloc       1.250    0.020
 9DX      CAN    CAS       single      1.507    0.020
 9DX      CAS    CB        single      1.524    0.020
 9DX      CAS    OAL       single      1.426    0.020
 9DX      CAJ    CAS       single      1.524    0.020
 9DX      CB     CA        single      1.524    0.020
 9DX      N      CA        single      1.450    0.020
 9DX      CA     C         single      1.500    0.020
 9DX      OXT    C         deloc       1.250    0.020
 9DX      C      O         deloc       1.250    0.020
 9DX      OAL    CAR       single      1.426    0.020
 9DX      CAR    CAP       single      1.524    0.020
 9DX      CAR    CAQ       single      1.524    0.020
 9DX      OAF    CAP       single      1.432    0.020
 9DX      CAP    CAH       single      1.524    0.020
 9DX      CAH    CAG       single      1.524    0.020
 9DX      CAG    OAK       single      1.426    0.020
 9DX      OAK    CAQ       single      1.426    0.020
 9DX      CAQ    CAJ       single      1.524    0.020
 9DX      HB     CB        single      1.092    0.020
 9DX      HBA    CB        single      1.092    0.020
 9DX      HA     CA        single      1.099    0.020
 9DX      HN     N         single      1.010    0.020
 9DX      HNA    N         single      1.010    0.020
 9DX      HAR    CAR       single      1.099    0.020
 9DX      HAP    CAP       single      1.099    0.020
 9DX      HOAF   OAF       single      0.967    0.020
 9DX      HAH    CAH       single      1.092    0.020
 9DX      HAHA   CAH       single      1.092    0.020
 9DX      HAG    CAG       single      1.092    0.020
 9DX      HAGA   CAG       single      1.092    0.020
 9DX      HAQ    CAQ       single      1.099    0.020
 9DX      HAJ    CAJ       single      1.092    0.020
 9DX      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
 9DX      O      C      OXT     123.000    3.000
 9DX      O      C      CA      118.500    3.000
 9DX      OXT    C      CA      118.500    3.000
 9DX      C      CA     HA      108.810    3.000
 9DX      C      CA     N       109.470    3.000
 9DX      C      CA     CB      109.470    3.000
 9DX      HA     CA     N       109.470    3.000
 9DX      HA     CA     CB      108.340    3.000
 9DX      N      CA     CB      109.470    3.000
 9DX      CA     N      HNA     120.000    3.000
 9DX      CA     N      HN      120.000    3.000
 9DX      HNA    N      HN      120.000    3.000
 9DX      CA     CB     HB      109.470    3.000
 9DX      CA     CB     HBA     109.470    3.000
 9DX      CA     CB     CAS     111.000    3.000
 9DX      HB     CB     HBA     107.900    3.000
 9DX      HB     CB     CAS     109.470    3.000
 9DX      HBA    CB     CAS     109.470    3.000
 9DX      CB     CAS    CAN     109.470    3.000
 9DX      CB     CAS    CAJ     111.000    3.000
 9DX      CB     CAS    OAL     109.470    3.000
 9DX      CAN    CAS    CAJ     109.470    3.000
 9DX      CAN    CAS    OAL     109.470    3.000
 9DX      CAJ    CAS    OAL     109.470    3.000
 9DX      CAS    CAN    OAE     118.500    3.000
 9DX      CAS    CAN    OAC     118.500    3.000
 9DX      OAE    CAN    OAC     123.000    3.000
 9DX      CAS    CAJ    HAJ     109.470    3.000
 9DX      CAS    CAJ    HAJA    109.470    3.000
 9DX      CAS    CAJ    CAQ     111.000    3.000
 9DX      HAJ    CAJ    HAJA    107.900    3.000
 9DX      HAJ    CAJ    CAQ     109.470    3.000
 9DX      HAJA   CAJ    CAQ     109.470    3.000
 9DX      CAJ    CAQ    HAQ     108.340    3.000
 9DX      CAJ    CAQ    CAR     111.000    3.000
 9DX      CAJ    CAQ    OAK     109.470    3.000
 9DX      HAQ    CAQ    CAR     108.340    3.000
 9DX      HAQ    CAQ    OAK     109.470    3.000
 9DX      CAR    CAQ    OAK     109.470    3.000
 9DX      CAQ    CAR    HAR     108.340    3.000
 9DX      CAQ    CAR    OAL     109.470    3.000
 9DX      CAQ    CAR    CAP     111.000    3.000
 9DX      HAR    CAR    OAL     109.470    3.000
 9DX      HAR    CAR    CAP     108.340    3.000
 9DX      OAL    CAR    CAP     109.470    3.000
 9DX      CAR    OAL    CAS     111.800    3.000
 9DX      CAQ    OAK    CAG     111.800    3.000
 9DX      OAK    CAG    HAG     109.470    3.000
 9DX      OAK    CAG    HAGA    109.470    3.000
 9DX      OAK    CAG    CAH     109.470    3.000
 9DX      HAG    CAG    HAGA    107.900    3.000
 9DX      HAG    CAG    CAH     109.470    3.000
 9DX      HAGA   CAG    CAH     109.470    3.000
 9DX      CAG    CAH    HAH     109.470    3.000
 9DX      CAG    CAH    HAHA    109.470    3.000
 9DX      CAG    CAH    CAP     111.000    3.000
 9DX      HAH    CAH    HAHA    107.900    3.000
 9DX      HAH    CAH    CAP     109.470    3.000
 9DX      HAHA   CAH    CAP     109.470    3.000
 9DX      CAH    CAP    HAP     108.340    3.000
 9DX      CAH    CAP    OAF     109.470    3.000
 9DX      CAH    CAP    CAR     111.000    3.000
 9DX      HAP    CAP    OAF     109.470    3.000
 9DX      HAP    CAP    CAR     108.340    3.000
 9DX      OAF    CAP    CAR     109.470    3.000
 9DX      CAP    OAF    HOAF    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
 9DX      var_1    O      C      CA     CB       -79.966   20.000   3
 9DX      var_2    C      CA     N      HN       -63.963   20.000   1
 9DX      var_3    C      CA     CB     CAS      174.972   20.000   3
 9DX      var_4    CA     CB     CAS    CAJ     -175.237   20.000   1
 9DX      var_5    CB     CAS    OAL    CAR      120.000   20.000   1
 9DX      var_6    CB     CAS    CAN    OAC       84.270   20.000   1
 9DX      var_7    CB     CAS    CAJ    CAQ     -150.000   20.000   1
 9DX      var_8    CAS    CAJ    CAQ    OAK      -90.000   20.000   3
 9DX      var_9    CAJ    CAQ    CAR    OAL      -30.000   20.000   3
 9DX      var_10   CAQ    CAR    CAP    CAH       60.000   20.000   3
 9DX      var_11   CAQ    CAR    OAL    CAS       30.000   20.000   1
 9DX      var_12   CAJ    CAQ    OAK    CAG      150.000   20.000   1
 9DX      var_13   CAQ    OAK    CAG    CAH      -60.000   20.000   1
 9DX      var_14   OAK    CAG    CAH    CAP       60.000   20.000   3
 9DX      var_15   CAG    CAH    CAP    OAF      180.000   20.000   3
 9DX      var_16   CAH    CAP    OAF    HOAF     -58.916   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
 9DX      chir_01  CAS    CAN    CB     OAL       positiv
 9DX      chir_02  CA     CB     N      C         positiv
 9DX      chir_03  CAR    OAL    CAP    CAQ       positiv
 9DX      chir_04  CAP    CAR    OAF    CAH       positiv
 9DX      chir_05  CAQ    CAR    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
 9DX      plan-1    CAN       0.020
 9DX      plan-1    OAC       0.020
 9DX      plan-1    OAE       0.020
 9DX      plan-1    CAS       0.020
 9DX      plan-2    N         0.020
 9DX      plan-2    CA        0.020
 9DX      plan-2    HN        0.020
 9DX      plan-2    HNA       0.020
 9DX      plan-3    C         0.020
 9DX      plan-3    CA        0.020
 9DX      plan-3    OXT       0.020
 9DX      plan-3    O         0.020
# ------------------------------------------------------
