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
ZDR      ZDR '(2R,6S)-2,6-DIAMINO-2-METHYLHEPTANED' non-polymer        28  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZDR
#
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
 ZDR           OAG    O    OC       -0.500      0.000    0.000    0.000
 ZDR           CAP    C    C         0.000     -0.924   -0.311   -0.784
 ZDR           OAE    O    OC       -0.500     -0.763   -1.248   -1.598
 ZDR           CAS    C    CH1       0.000     -2.228    0.441   -0.748
 ZDR           HAS    H    H         0.000     -2.589    0.598   -1.775
 ZDR           NAB    N    NH2       0.000     -2.026    1.742   -0.097
 ZDR           HAB2   H    H         0.000     -2.217    2.601   -0.599
 ZDR           HAB1   H    H         0.000     -1.694    1.790    0.860
 ZDR           CAK    C    CH2       0.000     -3.262   -0.367    0.038
 ZDR           HAK1   H    H         0.000     -2.946   -0.447    1.080
 ZDR           HAK2   H    H         0.000     -3.346   -1.367   -0.393
 ZDR           CAJ    C    CH2       0.000     -4.620    0.335   -0.032
 ZDR           HAJ1   H    H         0.000     -4.934    0.415   -1.075
 ZDR           HAJ2   H    H         0.000     -4.534    1.335    0.398
 ZDR           CAM    C    CH2       0.000     -5.653   -0.473    0.754
 ZDR           HAM1   H    H         0.000     -5.336   -0.553    1.796
 ZDR           HAM2   H    H         0.000     -5.737   -1.473    0.322
 ZDR           CAT    C    CT        0.000     -7.010    0.229    0.685
 ZDR           CAN    C    CH3       0.000     -6.891    1.630    1.290
 ZDR           HAN3   H    H         0.000     -6.585    1.554    2.301
 ZDR           HAN2   H    H         0.000     -6.175    2.190    0.747
 ZDR           HAN1   H    H         0.000     -7.830    2.118    1.242
 ZDR           NAC    N    NH2       0.000     -7.436    0.336   -0.717
 ZDR           HAC2   H    H         0.000     -8.342   -0.012   -1.001
 ZDR           HAC1   H    H         0.000     -6.824    0.759   -1.403
 ZDR           CAQ    C    C         0.000     -8.029   -0.567    1.459
 ZDR           OAF    O    OC       -0.500     -9.244   -0.472    1.176
 ZDR           OAH    O    OC       -0.500     -7.660   -1.323    2.384
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
 ZDR      OAG    n/a    CAP    START
 ZDR      CAP    OAG    CAS    .
 ZDR      OAE    CAP    .      .
 ZDR      CAS    CAP    CAK    .
 ZDR      HAS    CAS    .      .
 ZDR      NAB    CAS    HAB1   .
 ZDR      HAB2   NAB    .      .
 ZDR      HAB1   NAB    .      .
 ZDR      CAK    CAS    CAJ    .
 ZDR      HAK1   CAK    .      .
 ZDR      HAK2   CAK    .      .
 ZDR      CAJ    CAK    CAM    .
 ZDR      HAJ1   CAJ    .      .
 ZDR      HAJ2   CAJ    .      .
 ZDR      CAM    CAJ    CAT    .
 ZDR      HAM1   CAM    .      .
 ZDR      HAM2   CAM    .      .
 ZDR      CAT    CAM    CAQ    .
 ZDR      CAN    CAT    HAN1   .
 ZDR      HAN3   CAN    .      .
 ZDR      HAN2   CAN    .      .
 ZDR      HAN1   CAN    .      .
 ZDR      NAC    CAT    HAC1   .
 ZDR      HAC2   NAC    .      .
 ZDR      HAC1   NAC    .      .
 ZDR      CAQ    CAT    OAH    .
 ZDR      OAF    CAQ    .      .
 ZDR      OAH    CAQ    .      END
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
 ZDR      CAN    CAT       single      1.524    0.020
 ZDR      HAN1   CAN       single      1.059    0.020
 ZDR      HAN2   CAN       single      1.059    0.020
 ZDR      HAN3   CAN       single      1.059    0.020
 ZDR      NAC    CAT       single      1.462    0.020
 ZDR      CAQ    CAT       single      1.507    0.020
 ZDR      CAT    CAM       single      1.524    0.020
 ZDR      HAC1   NAC       single      1.010    0.020
 ZDR      HAC2   NAC       single      1.010    0.020
 ZDR      OAF    CAQ       deloc       1.250    0.020
 ZDR      OAH    CAQ       deloc       1.250    0.020
 ZDR      CAM    CAJ       single      1.524    0.020
 ZDR      HAM1   CAM       single      1.092    0.020
 ZDR      HAM2   CAM       single      1.092    0.020
 ZDR      CAJ    CAK       single      1.524    0.020
 ZDR      HAJ1   CAJ       single      1.092    0.020
 ZDR      HAJ2   CAJ       single      1.092    0.020
 ZDR      CAK    CAS       single      1.524    0.020
 ZDR      HAK1   CAK       single      1.092    0.020
 ZDR      HAK2   CAK       single      1.092    0.020
 ZDR      NAB    CAS       single      1.450    0.020
 ZDR      CAS    CAP       single      1.500    0.020
 ZDR      HAS    CAS       single      1.099    0.020
 ZDR      HAB1   NAB       single      1.010    0.020
 ZDR      HAB2   NAB       single      1.010    0.020
 ZDR      OAE    CAP       deloc       1.250    0.020
 ZDR      CAP    OAG       deloc       1.250    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
 ZDR      OAG    CAP    OAE     123.000    3.000
 ZDR      OAG    CAP    CAS     118.500    3.000
 ZDR      OAE    CAP    CAS     118.500    3.000
 ZDR      CAP    CAS    HAS     108.810    3.000
 ZDR      CAP    CAS    NAB     109.470    3.000
 ZDR      CAP    CAS    CAK     109.470    3.000
 ZDR      HAS    CAS    NAB     109.470    3.000
 ZDR      HAS    CAS    CAK     108.340    3.000
 ZDR      NAB    CAS    CAK     109.470    3.000
 ZDR      CAS    NAB    HAB2    120.000    3.000
 ZDR      CAS    NAB    HAB1    120.000    3.000
 ZDR      HAB2   NAB    HAB1    120.000    3.000
 ZDR      CAS    CAK    HAK1    109.470    3.000
 ZDR      CAS    CAK    HAK2    109.470    3.000
 ZDR      CAS    CAK    CAJ     111.000    3.000
 ZDR      HAK1   CAK    HAK2    107.900    3.000
 ZDR      HAK1   CAK    CAJ     109.470    3.000
 ZDR      HAK2   CAK    CAJ     109.470    3.000
 ZDR      CAK    CAJ    HAJ1    109.470    3.000
 ZDR      CAK    CAJ    HAJ2    109.470    3.000
 ZDR      CAK    CAJ    CAM     111.000    3.000
 ZDR      HAJ1   CAJ    HAJ2    107.900    3.000
 ZDR      HAJ1   CAJ    CAM     109.470    3.000
 ZDR      HAJ2   CAJ    CAM     109.470    3.000
 ZDR      CAJ    CAM    HAM1    109.470    3.000
 ZDR      CAJ    CAM    HAM2    109.470    3.000
 ZDR      CAJ    CAM    CAT     111.000    3.000
 ZDR      HAM1   CAM    HAM2    107.900    3.000
 ZDR      HAM1   CAM    CAT     109.470    3.000
 ZDR      HAM2   CAM    CAT     109.470    3.000
 ZDR      CAM    CAT    CAN     111.000    3.000
 ZDR      CAM    CAT    NAC     109.500    3.000
 ZDR      CAM    CAT    CAQ     109.470    3.000
 ZDR      CAN    CAT    NAC     109.500    3.000
 ZDR      CAN    CAT    CAQ     109.470    3.000
 ZDR      NAC    CAT    CAQ     109.500    3.000
 ZDR      CAT    CAN    HAN3    109.470    3.000
 ZDR      CAT    CAN    HAN2    109.470    3.000
 ZDR      CAT    CAN    HAN1    109.470    3.000
 ZDR      HAN3   CAN    HAN2    109.470    3.000
 ZDR      HAN3   CAN    HAN1    109.470    3.000
 ZDR      HAN2   CAN    HAN1    109.470    3.000
 ZDR      CAT    NAC    HAC2    120.000    3.000
 ZDR      CAT    NAC    HAC1    120.000    3.000
 ZDR      HAC2   NAC    HAC1    120.000    3.000
 ZDR      CAT    CAQ    OAF     118.500    3.000
 ZDR      CAT    CAQ    OAH     118.500    3.000
 ZDR      OAF    CAQ    OAH     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
 ZDR      var_1    OAG    CAP    CAS    CAK      -99.993   20.000   3
 ZDR      var_2    CAP    CAS    NAB    HAB1     -60.012   20.000   1
 ZDR      var_3    CAP    CAS    CAK    CAJ     -174.946   20.000   3
 ZDR      var_4    CAS    CAK    CAJ    CAM     -179.999   20.000   3
 ZDR      var_5    CAK    CAJ    CAM    CAT      179.966   20.000   3
 ZDR      var_6    CAJ    CAM    CAT    CAQ      179.981   20.000   1
 ZDR      var_7    CAM    CAT    CAN    HAN1     179.949   20.000   1
 ZDR      var_8    CAM    CAT    NAC    HAC1     -53.781   20.000   1
 ZDR      var_9    CAM    CAT    CAQ    OAH       25.034   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
 ZDR      chir_01  CAT    CAN    NAC    CAQ       positiv
 ZDR      chir_02  CAS    CAK    NAB    CAP       negativ
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
 ZDR      plan-1    NAC       0.020
 ZDR      plan-1    CAT       0.020
 ZDR      plan-1    HAC1      0.020
 ZDR      plan-1    HAC2      0.020
 ZDR      plan-2    CAQ       0.020
 ZDR      plan-2    CAT       0.020
 ZDR      plan-2    OAF       0.020
 ZDR      plan-2    OAH       0.020
 ZDR      plan-3    NAB       0.020
 ZDR      plan-3    CAS       0.020
 ZDR      plan-3    HAB1      0.020
 ZDR      plan-3    HAB2      0.020
 ZDR      plan-4    CAP       0.020
 ZDR      plan-4    CAS       0.020
 ZDR      plan-4    OAE       0.020
 ZDR      plan-4    OAG       0.020
# ------------------------------------------------------
