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
AOD      AOD '5-bromo-2-{[(1S,3R)-3-carboxycyclohe' non-polymer        34  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AOD
#
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
 AOD           BRAE   BR   BR        0.000      0.000    0.000    0.000
 AOD           CAP    C    CR6       0.000     -1.876    0.216    0.094
 AOD           CAF    C    CR16      0.000     -2.703   -0.895    0.033
 AOD           HAF    H    H         0.000     -2.271   -1.883   -0.067
 AOD           CAH    C    CR16      0.000     -2.415    1.478    0.223
 AOD           HAH    H    H         0.000     -1.765    2.343    0.271
 AOD           CAR    C    CR6       0.000     -3.802    1.641    0.292
 AOD           CAN    C    C         0.000     -4.385    2.986    0.430
 AOD           OAC    O    OC       -0.500     -5.617    3.119    0.602
 AOD           OAA    O    OC       -0.500     -3.648    3.995    0.376
 AOD           CAQ    C    CR6       0.000     -4.636    0.513    0.230
 AOD           CAG    C    CR16      0.000     -4.074   -0.751    0.100
 AOD           HAG    H    H         0.000     -4.712   -1.625    0.050
 AOD           NAM    N    NH1       0.000     -6.015    0.659    0.298
 AOD           HNAM   H    H         0.000     -6.417    1.568    0.479
 AOD           CAS    C    CH1       0.000     -6.886   -0.503    0.107
 AOD           HAS    H    H         0.000     -6.439   -1.178   -0.636
 AOD           CAJ    C    CH2       0.000     -7.047   -1.243    1.437
 AOD           HAJA   H    H         0.000     -7.491   -0.572    2.175
 AOD           HAJ    H    H         0.000     -6.068   -1.574    1.789
 AOD           CAL    C    CH2       0.000     -8.257   -0.038   -0.388
 AOD           HAL    H    H         0.000     -8.141    0.490   -1.336
 AOD           HALA   H    H         0.000     -8.701    0.634    0.350
 AOD           CAT    C    CH1       0.000     -9.166   -1.252   -0.586
 AOD           HAT    H    H         0.000     -8.719   -1.927   -1.329
 AOD           CAO    C    C         0.000    -10.517   -0.794   -1.073
 AOD           OAD    O    OC       -0.500    -10.738    0.425   -1.250
 AOD           OAB    O    OC       -0.500    -11.417   -1.633   -1.300
 AOD           CAK    C    CH2       0.000     -9.327   -1.992    0.744
 AOD           HAK    H    H         0.000     -9.977   -2.858    0.601
 AOD           HAKA   H    H         0.000     -9.773   -1.322    1.481
 AOD           CAI    C    CH2       0.000     -7.956   -2.457    1.237
 AOD           HAIA   H    H         0.000     -7.513   -3.128    0.499
 AOD           HAI    H    H         0.000     -8.072   -2.986    2.186
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
 AOD      BRAE   n/a    CAP    START
 AOD      CAP    BRAE   CAH    .
 AOD      CAF    CAP    HAF    .
 AOD      HAF    CAF    .      .
 AOD      CAH    CAP    CAR    .
 AOD      HAH    CAH    .      .
 AOD      CAR    CAH    CAQ    .
 AOD      CAN    CAR    OAA    .
 AOD      OAC    CAN    .      .
 AOD      OAA    CAN    .      .
 AOD      CAQ    CAR    NAM    .
 AOD      CAG    CAQ    HAG    .
 AOD      HAG    CAG    .      .
 AOD      NAM    CAQ    CAS    .
 AOD      HNAM   NAM    .      .
 AOD      CAS    NAM    CAL    .
 AOD      HAS    CAS    .      .
 AOD      CAJ    CAS    HAJ    .
 AOD      HAJA   CAJ    .      .
 AOD      HAJ    CAJ    .      .
 AOD      CAL    CAS    CAT    .
 AOD      HAL    CAL    .      .
 AOD      HALA   CAL    .      .
 AOD      CAT    CAL    CAK    .
 AOD      HAT    CAT    .      .
 AOD      CAO    CAT    OAB    .
 AOD      OAD    CAO    .      .
 AOD      OAB    CAO    .      .
 AOD      CAK    CAT    CAI    .
 AOD      HAK    CAK    .      .
 AOD      HAKA   CAK    .      .
 AOD      CAI    CAK    HAI    .
 AOD      HAIA   CAI    .      .
 AOD      HAI    CAI    .      END
 AOD      CAF    CAG    .    ADD
 AOD      CAI    CAJ    .    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
 AOD      OAA    CAN       deloc       1.250    0.020
 AOD      OAB    CAO       deloc       1.250    0.020
 AOD      OAC    CAN       deloc       1.250    0.020
 AOD      OAD    CAO       deloc       1.250    0.020
 AOD      CAP    BRAE      single      1.890    0.020
 AOD      CAF    CAG       double      1.390    0.020
 AOD      CAF    CAP       single      1.390    0.020
 AOD      HAF    CAF       single      1.083    0.020
 AOD      CAG    CAQ       single      1.390    0.020
 AOD      HAG    CAG       single      1.083    0.020
 AOD      CAH    CAP       double      1.390    0.020
 AOD      CAR    CAH       single      1.390    0.020
 AOD      HAH    CAH       single      1.083    0.020
 AOD      CAI    CAJ       single      1.524    0.020
 AOD      CAI    CAK       single      1.524    0.020
 AOD      HAI    CAI       single      1.092    0.020
 AOD      HAIA   CAI       single      1.092    0.020
 AOD      CAJ    CAS       single      1.524    0.020
 AOD      HAJ    CAJ       single      1.092    0.020
 AOD      HAJA   CAJ       single      1.092    0.020
 AOD      CAK    CAT       single      1.524    0.020
 AOD      HAK    CAK       single      1.092    0.020
 AOD      HAKA   CAK       single      1.092    0.020
 AOD      CAL    CAS       single      1.524    0.020
 AOD      CAT    CAL       single      1.524    0.020
 AOD      HAL    CAL       single      1.092    0.020
 AOD      HALA   CAL       single      1.092    0.020
 AOD      NAM    CAQ       single      1.350    0.020
 AOD      CAS    NAM       single      1.450    0.020
 AOD      HNAM   NAM       single      1.010    0.020
 AOD      CAN    CAR       single      1.500    0.020
 AOD      CAO    CAT       single      1.500    0.020
 AOD      CAQ    CAR       double      1.487    0.020
 AOD      HAS    CAS       single      1.099    0.020
 AOD      HAT    CAT       single      1.099    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
 AOD      BRAE   CAP    CAF     120.000    3.000
 AOD      BRAE   CAP    CAH     120.000    3.000
 AOD      CAF    CAP    CAH     120.000    3.000
 AOD      CAP    CAF    HAF     120.000    3.000
 AOD      CAP    CAF    CAG     120.000    3.000
 AOD      HAF    CAF    CAG     120.000    3.000
 AOD      CAP    CAH    HAH     120.000    3.000
 AOD      CAP    CAH    CAR     120.000    3.000
 AOD      HAH    CAH    CAR     120.000    3.000
 AOD      CAH    CAR    CAN     120.000    3.000
 AOD      CAH    CAR    CAQ     120.000    3.000
 AOD      CAN    CAR    CAQ     120.000    3.000
 AOD      CAR    CAN    OAC     120.000    3.000
 AOD      CAR    CAN    OAA     120.000    3.000
 AOD      OAC    CAN    OAA     123.000    3.000
 AOD      CAR    CAQ    CAG     120.000    3.000
 AOD      CAR    CAQ    NAM     120.000    3.000
 AOD      CAG    CAQ    NAM     120.000    3.000
 AOD      CAQ    CAG    HAG     120.000    3.000
 AOD      CAQ    CAG    CAF     120.000    3.000
 AOD      HAG    CAG    CAF     120.000    3.000
 AOD      CAQ    NAM    HNAM    120.000    3.000
 AOD      CAQ    NAM    CAS     120.000    3.000
 AOD      HNAM   NAM    CAS     118.500    3.000
 AOD      NAM    CAS    HAS     108.550    3.000
 AOD      NAM    CAS    CAJ     110.000    3.000
 AOD      NAM    CAS    CAL     110.000    3.000
 AOD      HAS    CAS    CAJ     108.340    3.000
 AOD      HAS    CAS    CAL     108.340    3.000
 AOD      CAJ    CAS    CAL     109.470    3.000
 AOD      CAS    CAJ    HAJA    109.470    3.000
 AOD      CAS    CAJ    HAJ     109.470    3.000
 AOD      CAS    CAJ    CAI     111.000    3.000
 AOD      HAJA   CAJ    HAJ     107.900    3.000
 AOD      HAJA   CAJ    CAI     109.470    3.000
 AOD      HAJ    CAJ    CAI     109.470    3.000
 AOD      CAS    CAL    HAL     109.470    3.000
 AOD      CAS    CAL    HALA    109.470    3.000
 AOD      CAS    CAL    CAT     111.000    3.000
 AOD      HAL    CAL    HALA    107.900    3.000
 AOD      HAL    CAL    CAT     109.470    3.000
 AOD      HALA   CAL    CAT     109.470    3.000
 AOD      CAL    CAT    HAT     108.340    3.000
 AOD      CAL    CAT    CAO     109.470    3.000
 AOD      CAL    CAT    CAK     109.470    3.000
 AOD      HAT    CAT    CAO     108.810    3.000
 AOD      HAT    CAT    CAK     108.340    3.000
 AOD      CAO    CAT    CAK     109.470    3.000
 AOD      CAT    CAO    OAD     118.500    3.000
 AOD      CAT    CAO    OAB     118.500    3.000
 AOD      OAD    CAO    OAB     123.000    3.000
 AOD      CAT    CAK    HAK     109.470    3.000
 AOD      CAT    CAK    HAKA    109.470    3.000
 AOD      CAT    CAK    CAI     111.000    3.000
 AOD      HAK    CAK    HAKA    107.900    3.000
 AOD      HAK    CAK    CAI     109.470    3.000
 AOD      HAKA   CAK    CAI     109.470    3.000
 AOD      CAK    CAI    HAIA    109.470    3.000
 AOD      CAK    CAI    HAI     109.470    3.000
 AOD      CAK    CAI    CAJ     111.000    3.000
 AOD      HAIA   CAI    HAI     107.900    3.000
 AOD      HAIA   CAI    CAJ     109.470    3.000
 AOD      HAI    CAI    CAJ     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
 AOD      CONST_1  BRAE   CAP    CAF    CAG      180.000    0.000   0
 AOD      CONST_2  CAP    CAF    CAG    CAQ        0.000    0.000   0
 AOD      CONST_3  BRAE   CAP    CAH    CAR      180.000    0.000   0
 AOD      CONST_4  CAP    CAH    CAR    CAQ        0.000    0.000   0
 AOD      var_1    CAH    CAR    CAN    OAA        5.911   20.000   1
 AOD      CONST_5  CAH    CAR    CAQ    NAM      180.000    0.000   0
 AOD      CONST_6  CAR    CAQ    CAG    CAF        0.000    0.000   0
 AOD      var_2    CAR    CAQ    NAM    CAS      174.273   20.000   1
 AOD      var_3    CAQ    NAM    CAS    CAL     -154.935   20.000   3
 AOD      var_4    NAM    CAS    CAJ    CAI      180.000   20.000   3
 AOD      var_5    NAM    CAS    CAL    CAT      180.000   20.000   3
 AOD      var_6    CAS    CAL    CAT    CAK       60.000   20.000   3
 AOD      var_7    CAL    CAT    CAO    OAB      179.957   20.000   3
 AOD      var_8    CAL    CAT    CAK    CAI      -60.000   20.000   3
 AOD      var_9    CAT    CAK    CAI    CAJ       60.000   20.000   3
 AOD      var_10   CAK    CAI    CAJ    CAS      -60.000   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
 AOD      chir_01  CAS    CAJ    CAL    NAM       negativ
 AOD      chir_02  CAT    CAK    CAL    CAO       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
 AOD      plan-1    CAF       0.020
 AOD      plan-1    CAG       0.020
 AOD      plan-1    CAP       0.020
 AOD      plan-1    HAF       0.020
 AOD      plan-1    CAH       0.020
 AOD      plan-1    CAQ       0.020
 AOD      plan-1    CAR       0.020
 AOD      plan-1    HAG       0.020
 AOD      plan-1    HAH       0.020
 AOD      plan-1    BRAE      0.020
 AOD      plan-1    NAM       0.020
 AOD      plan-1    CAN       0.020
 AOD      plan-1    HNAM      0.020
 AOD      plan-2    NAM       0.020
 AOD      plan-2    CAQ       0.020
 AOD      plan-2    CAS       0.020
 AOD      plan-2    HNAM      0.020
 AOD      plan-3    CAN       0.020
 AOD      plan-3    OAA       0.020
 AOD      plan-3    OAC       0.020
 AOD      plan-3    CAR       0.020
 AOD      plan-4    CAO       0.020
 AOD      plan-4    OAB       0.020
 AOD      plan-4    OAD       0.020
 AOD      plan-4    CAT       0.020
# ------------------------------------------------------
