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
ODE      ODE '"DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYD' non-polymer        55  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ODE
#
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
 ODE           OAY    O    O        -0.500      0.000    0.000    0.000
 ODE           CAQ    C    C         0.000     -0.080    0.078   -1.246
 ODE           OBB    O    O2       -0.500      0.877   -0.296   -1.960
 ODE           CAS    C    CH2       0.000      2.120   -0.834   -1.325
 ODE           HAS1   H    H         0.000      1.832   -1.661   -0.673
 ODE           HAS2   H    H         0.000      2.562   -0.036   -0.725
 ODE           CAG    C    CH3       0.000      3.139   -1.325   -2.355
 ODE           HAG3   H    H         0.000      3.424   -0.522   -2.986
 ODE           HAG2   H    H         0.000      3.997   -1.700   -1.857
 ODE           HAG1   H    H         0.000      2.710   -2.096   -2.942
 ODE           CAK    C    CH1       0.000     -1.331    0.622   -1.889
 ODE           HAK    H    H         0.000     -1.184    0.773   -2.967
 ODE           CAD    C    CH1       0.000     -1.779    1.939   -1.201
 ODE           HAD    H    H         0.000     -1.859    2.755   -1.932
 ODE           CAR    C    C         0.000     -0.840    2.309   -0.082
 ODE           OBA    O    O2       -0.500      0.385    2.426   -0.307
 ODE           CAJ    C    CH2       0.000      1.319    2.794    0.802
 ODE           HAJ1   H    H         0.000      1.233    2.031    1.579
 ODE           HAJ2   H    H         0.000      0.999    3.758    1.203
 ODE           CAU    C    CH3       0.000      2.773    2.889    0.337
 ODE           HAU3   H    H         0.000      3.085    1.954   -0.053
 ODE           HAU2   H    H         0.000      2.859    3.629   -0.418
 ODE           HAU1   H    H         0.000      3.393    3.151    1.156
 ODE           OBD    O    O        -0.500     -1.286    2.499    1.071
 ODE           CAC    C    CH1       0.000     -3.185    1.551   -0.644
 ODE           HAC    H    H         0.000     -3.852    2.388   -0.396
 ODE           CAE    C    CH1       0.000     -2.550   -0.315   -1.618
 ODE           HAE    H    H         0.000     -2.631   -1.198   -2.267
 ODE           OBC    O    O2        0.000     -3.661    0.640   -1.692
 ODE           CAB    C    C         0.000     -2.508   -0.591   -0.112
 ODE           CAH    C    CR6       0.000     -2.119   -1.849    0.549
 ODE           CAP    C    CR16      0.000     -2.967   -2.437    1.492
 ODE           HAP    H    H         0.000     -3.911   -1.967    1.741
 ODE           CAX    C    CR16      0.000     -2.601   -3.616    2.105
 ODE           HAX    H    H         0.000     -3.261   -4.076    2.830
 ODE           CAT    C    CR6       0.000     -1.387   -4.214    1.794
 ODE           OBE    O    OH1       0.000     -1.028   -5.374    2.404
 ODE           HOBE   H    H         0.000     -0.540   -5.174    3.213
 ODE           CAW    C    CR16      0.000     -0.539   -3.631    0.861
 ODE           HAW    H    H         0.000      0.407   -4.101    0.622
 ODE           CAM    C    CR16      0.000     -0.898   -2.455    0.240
 ODE           HAM    H    H         0.000     -0.236   -2.001   -0.487
 ODE           CAA    C    C         0.000     -2.905    0.558    0.488
 ODE           CAF    C    CR6       0.000     -3.035    0.805    1.935
 ODE           CAI    C    CR16      0.000     -1.903    0.778    2.755
 ODE           HAI    H    H         0.000     -0.929    0.576    2.328
 ODE           CAL    C    CR16      0.000     -4.290    1.066    2.492
 ODE           HAL    H    H         0.000     -5.170    1.087    1.861
 ODE           CAO    C    CR16      0.000     -4.406    1.295    3.846
 ODE           HAO    H    H         0.000     -5.378    1.497    4.279
 ODE           CAV    C    CR6       0.000     -3.279    1.269    4.657
 ODE           OAZ    O    OH1       0.000     -3.398    1.496    5.991
 ODE           HOAZ   H    H         0.000     -3.303    2.442    6.165
 ODE           CAN    C    CR16      0.000     -2.029    1.010    4.107
 ODE           HAN    H    H         0.000     -1.153    0.990    4.743
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
 ODE      OAY    n/a    CAQ    START
 ODE      CAQ    OAY    CAK    .
 ODE      OBB    CAQ    CAS    .
 ODE      CAS    OBB    CAG    .
 ODE      HAS1   CAS    .      .
 ODE      HAS2   CAS    .      .
 ODE      CAG    CAS    HAG1   .
 ODE      HAG3   CAG    .      .
 ODE      HAG2   CAG    .      .
 ODE      HAG1   CAG    .      .
 ODE      CAK    CAQ    CAE    .
 ODE      HAK    CAK    .      .
 ODE      CAD    CAK    CAC    .
 ODE      HAD    CAD    .      .
 ODE      CAR    CAD    OBD    .
 ODE      OBA    CAR    CAJ    .
 ODE      CAJ    OBA    CAU    .
 ODE      HAJ1   CAJ    .      .
 ODE      HAJ2   CAJ    .      .
 ODE      CAU    CAJ    HAU1   .
 ODE      HAU3   CAU    .      .
 ODE      HAU2   CAU    .      .
 ODE      HAU1   CAU    .      .
 ODE      OBD    CAR    .      .
 ODE      CAC    CAD    HAC    .
 ODE      HAC    CAC    .      .
 ODE      CAE    CAK    CAB    .
 ODE      HAE    CAE    .      .
 ODE      OBC    CAE    .      .
 ODE      CAB    CAE    CAA    .
 ODE      CAH    CAB    CAP    .
 ODE      CAP    CAH    CAX    .
 ODE      HAP    CAP    .      .
 ODE      CAX    CAP    CAT    .
 ODE      HAX    CAX    .      .
 ODE      CAT    CAX    CAW    .
 ODE      OBE    CAT    HOBE   .
 ODE      HOBE   OBE    .      .
 ODE      CAW    CAT    CAM    .
 ODE      HAW    CAW    .      .
 ODE      CAM    CAW    HAM    .
 ODE      HAM    CAM    .      .
 ODE      CAA    CAB    CAF    .
 ODE      CAF    CAA    CAL    .
 ODE      CAI    CAF    HAI    .
 ODE      HAI    CAI    .      .
 ODE      CAL    CAF    CAO    .
 ODE      HAL    CAL    .      .
 ODE      CAO    CAL    CAV    .
 ODE      HAO    CAO    .      .
 ODE      CAV    CAO    CAN    .
 ODE      OAZ    CAV    HOAZ   .
 ODE      HOAZ   OAZ    .      .
 ODE      CAN    CAV    HAN    .
 ODE      HAN    CAN    .      END
 ODE      CAI    CAN    .    ADD
 ODE      CAA    CAC    .    ADD
 ODE      CAC    OBC    .    ADD
 ODE      CAH    CAM    .    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
 ODE      CAI    CAF       double      1.390    0.020
 ODE      CAI    CAN       single      1.390    0.020
 ODE      HAI    CAI       single      1.083    0.020
 ODE      CAN    CAV       double      1.390    0.020
 ODE      HAN    CAN       single      1.083    0.020
 ODE      CAV    CAO       single      1.390    0.020
 ODE      OAZ    CAV       single      1.362    0.020
 ODE      HOAZ   OAZ       single      0.967    0.020
 ODE      CAO    CAL       double      1.390    0.020
 ODE      HAO    CAO       single      1.083    0.020
 ODE      CAL    CAF       single      1.390    0.020
 ODE      HAL    CAL       single      1.083    0.020
 ODE      CAF    CAA       single      1.500    0.020
 ODE      CAA    CAC       single      1.500    0.020
 ODE      CAA    CAB       double      1.330    0.020
 ODE      CAC    OBC       single      1.426    0.020
 ODE      CAC    CAD       single      1.524    0.020
 ODE      HAC    CAC       single      1.099    0.020
 ODE      OBC    CAE       single      1.426    0.020
 ODE      CAD    CAK       single      1.524    0.020
 ODE      CAR    CAD       single      1.500    0.020
 ODE      HAD    CAD       single      1.099    0.020
 ODE      OBA    CAR       deloc       1.454    0.020
 ODE      OBD    CAR       deloc       1.220    0.020
 ODE      CAJ    OBA       single      1.426    0.020
 ODE      CAU    CAJ       single      1.513    0.020
 ODE      HAJ1   CAJ       single      1.092    0.020
 ODE      HAJ2   CAJ       single      1.092    0.020
 ODE      HAU1   CAU       single      1.059    0.020
 ODE      HAU2   CAU       single      1.059    0.020
 ODE      HAU3   CAU       single      1.059    0.020
 ODE      CAK    CAQ       single      1.500    0.020
 ODE      CAE    CAK       single      1.524    0.020
 ODE      HAK    CAK       single      1.099    0.020
 ODE      OBB    CAQ       deloc       1.454    0.020
 ODE      CAQ    OAY       deloc       1.220    0.020
 ODE      CAS    OBB       single      1.426    0.020
 ODE      CAG    CAS       single      1.513    0.020
 ODE      HAS1   CAS       single      1.092    0.020
 ODE      HAS2   CAS       single      1.092    0.020
 ODE      HAG1   CAG       single      1.059    0.020
 ODE      HAG2   CAG       single      1.059    0.020
 ODE      HAG3   CAG       single      1.059    0.020
 ODE      CAB    CAE       single      1.500    0.020
 ODE      HAE    CAE       single      1.099    0.020
 ODE      CAH    CAB       single      1.500    0.020
 ODE      CAP    CAH       double      1.390    0.020
 ODE      CAH    CAM       single      1.390    0.020
 ODE      CAM    CAW       double      1.390    0.020
 ODE      HAM    CAM       single      1.083    0.020
 ODE      CAW    CAT       single      1.390    0.020
 ODE      HAW    CAW       single      1.083    0.020
 ODE      CAT    CAX       double      1.390    0.020
 ODE      OBE    CAT       single      1.362    0.020
 ODE      HOBE   OBE       single      0.967    0.020
 ODE      CAX    CAP       single      1.390    0.020
 ODE      HAX    CAX       single      1.083    0.020
 ODE      HAP    CAP       single      1.083    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
 ODE      OAY    CAQ    OBB     119.000    3.000
 ODE      OAY    CAQ    CAK     120.500    3.000
 ODE      OBB    CAQ    CAK     120.000    3.000
 ODE      CAQ    OBB    CAS     120.000    3.000
 ODE      OBB    CAS    HAS1    109.470    3.000
 ODE      OBB    CAS    HAS2    109.470    3.000
 ODE      OBB    CAS    CAG     109.470    3.000
 ODE      HAS1   CAS    HAS2    107.900    3.000
 ODE      HAS1   CAS    CAG     109.470    3.000
 ODE      HAS2   CAS    CAG     109.470    3.000
 ODE      CAS    CAG    HAG3    109.470    3.000
 ODE      CAS    CAG    HAG2    109.470    3.000
 ODE      CAS    CAG    HAG1    109.470    3.000
 ODE      HAG3   CAG    HAG2    109.470    3.000
 ODE      HAG3   CAG    HAG1    109.470    3.000
 ODE      HAG2   CAG    HAG1    109.470    3.000
 ODE      CAQ    CAK    HAK     108.810    3.000
 ODE      CAQ    CAK    CAD     109.470    3.000
 ODE      CAQ    CAK    CAE     109.470    3.000
 ODE      HAK    CAK    CAD     108.340    3.000
 ODE      HAK    CAK    CAE     108.340    3.000
 ODE      CAD    CAK    CAE     111.000    3.000
 ODE      CAK    CAD    HAD     108.340    3.000
 ODE      CAK    CAD    CAR     109.470    3.000
 ODE      CAK    CAD    CAC     111.000    3.000
 ODE      HAD    CAD    CAR     108.810    3.000
 ODE      HAD    CAD    CAC     108.340    3.000
 ODE      CAR    CAD    CAC     109.470    3.000
 ODE      CAD    CAR    OBA     120.000    3.000
 ODE      CAD    CAR    OBD     120.500    3.000
 ODE      OBA    CAR    OBD     119.000    3.000
 ODE      CAR    OBA    CAJ     120.000    3.000
 ODE      OBA    CAJ    HAJ1    109.470    3.000
 ODE      OBA    CAJ    HAJ2    109.470    3.000
 ODE      OBA    CAJ    CAU     109.470    3.000
 ODE      HAJ1   CAJ    HAJ2    107.900    3.000
 ODE      HAJ1   CAJ    CAU     109.470    3.000
 ODE      HAJ2   CAJ    CAU     109.470    3.000
 ODE      CAJ    CAU    HAU3    109.470    3.000
 ODE      CAJ    CAU    HAU2    109.470    3.000
 ODE      CAJ    CAU    HAU1    109.470    3.000
 ODE      HAU3   CAU    HAU2    109.470    3.000
 ODE      HAU3   CAU    HAU1    109.470    3.000
 ODE      HAU2   CAU    HAU1    109.470    3.000
 ODE      CAD    CAC    HAC     108.340    3.000
 ODE      CAD    CAC    CAA     109.470    3.000
 ODE      CAD    CAC    OBC     109.470    3.000
 ODE      CAA    CAC    OBC     109.470    3.000
 ODE      HAC    CAC    CAA     108.810    3.000
 ODE      HAC    CAC    OBC     109.470    3.000
 ODE      CAK    CAE    HAE     108.340    3.000
 ODE      CAK    CAE    OBC     109.470    3.000
 ODE      CAK    CAE    CAB     109.470    3.000
 ODE      HAE    CAE    OBC     109.470    3.000
 ODE      HAE    CAE    CAB     108.810    3.000
 ODE      OBC    CAE    CAB     109.470    3.000
 ODE      CAE    OBC    CAC     111.800    3.000
 ODE      CAE    CAB    CAH     120.000    3.000
 ODE      CAE    CAB    CAA     120.000    3.000
 ODE      CAH    CAB    CAA     120.000    3.000
 ODE      CAB    CAH    CAP     120.000    3.000
 ODE      CAB    CAH    CAM     120.000    3.000
 ODE      CAP    CAH    CAM     120.000    3.000
 ODE      CAH    CAP    HAP     120.000    3.000
 ODE      CAH    CAP    CAX     120.000    3.000
 ODE      HAP    CAP    CAX     120.000    3.000
 ODE      CAP    CAX    HAX     120.000    3.000
 ODE      CAP    CAX    CAT     120.000    3.000
 ODE      HAX    CAX    CAT     120.000    3.000
 ODE      CAX    CAT    OBE     120.000    3.000
 ODE      CAX    CAT    CAW     120.000    3.000
 ODE      OBE    CAT    CAW     120.000    3.000
 ODE      CAT    OBE    HOBE    109.470    3.000
 ODE      CAT    CAW    HAW     120.000    3.000
 ODE      CAT    CAW    CAM     120.000    3.000
 ODE      HAW    CAW    CAM     120.000    3.000
 ODE      CAW    CAM    HAM     120.000    3.000
 ODE      CAW    CAM    CAH     120.000    3.000
 ODE      HAM    CAM    CAH     120.000    3.000
 ODE      CAB    CAA    CAF     120.000    3.000
 ODE      CAB    CAA    CAC     120.000    3.000
 ODE      CAF    CAA    CAC     120.000    3.000
 ODE      CAA    CAF    CAI     120.000    3.000
 ODE      CAA    CAF    CAL     120.000    3.000
 ODE      CAI    CAF    CAL     120.000    3.000
 ODE      CAF    CAI    HAI     120.000    3.000
 ODE      CAF    CAI    CAN     120.000    3.000
 ODE      HAI    CAI    CAN     120.000    3.000
 ODE      CAF    CAL    HAL     120.000    3.000
 ODE      CAF    CAL    CAO     120.000    3.000
 ODE      HAL    CAL    CAO     120.000    3.000
 ODE      CAL    CAO    HAO     120.000    3.000
 ODE      CAL    CAO    CAV     120.000    3.000
 ODE      HAO    CAO    CAV     120.000    3.000
 ODE      CAO    CAV    OAZ     120.000    3.000
 ODE      CAO    CAV    CAN     120.000    3.000
 ODE      OAZ    CAV    CAN     120.000    3.000
 ODE      CAV    OAZ    HOAZ    109.470    3.000
 ODE      CAV    CAN    HAN     120.000    3.000
 ODE      CAV    CAN    CAI     120.000    3.000
 ODE      HAN    CAN    CAI     120.000    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
 ODE      var_1    OAY    CAQ    OBB    CAS       -0.079   20.000   1
 ODE      var_2    CAQ    OBB    CAS    CAG      176.157   20.000   1
 ODE      var_3    OBB    CAS    CAG    HAG1     -59.702   20.000   3
 ODE      var_4    OAY    CAQ    CAK    CAE      -65.245   20.000   3
 ODE      var_5    CAQ    CAK    CAD    CAC     -118.149   20.000   3
 ODE      var_6    CAK    CAD    CAR    OBD     -124.833   20.000   3
 ODE      var_7    CAD    CAR    OBA    CAJ      179.990   20.000   1
 ODE      var_8    CAR    OBA    CAJ    CAU      179.982   20.000   1
 ODE      var_9    OBA    CAJ    CAU    HAU1    -179.991   20.000   3
 ODE      var_10   CAK    CAD    CAC    CAA       69.614   20.000   3
 ODE      var_11   CAD    CAC    OBC    CAE       60.000   20.000   1
 ODE      var_12   CAQ    CAK    CAE    CAB       48.413   20.000   3
 ODE      var_13   CAK    CAE    OBC    CAC      -60.000   20.000   1
 ODE      var_14   CAK    CAE    CAB    CAA       60.000   20.000   3
 ODE      var_15   CAE    CAB    CAH    CAP     -127.480   20.000   1
 ODE      CONST_1  CAB    CAH    CAM    CAW      180.000    0.000   0
 ODE      CONST_2  CAB    CAH    CAP    CAX      180.000    0.000   0
 ODE      CONST_3  CAH    CAP    CAX    CAT        0.000    0.000   0
 ODE      CONST_4  CAP    CAX    CAT    CAW        0.000    0.000   0
 ODE      var_16   CAX    CAT    OBE    HOBE     -89.947   20.000   1
 ODE      CONST_5  CAX    CAT    CAW    CAM        0.000    0.000   0
 ODE      CONST_6  CAT    CAW    CAM    CAH        0.000    0.000   0
 ODE      var_17   CAE    CAB    CAA    CAF      180.000   20.000   1
 ODE      var_18   CAB    CAA    CAC    CAD      -60.000   20.000   3
 ODE      var_19   CAB    CAA    CAF    CAL     -115.296   20.000   1
 ODE      CONST_7  CAA    CAF    CAI    CAN      180.000    0.000   0
 ODE      CONST_8  CAF    CAI    CAN    CAV        0.000    0.000   0
 ODE      CONST_9  CAA    CAF    CAL    CAO      180.000    0.000   0
 ODE      CONST_10 CAF    CAL    CAO    CAV        0.000    0.000   0
 ODE      CONST_11 CAL    CAO    CAV    CAN        0.000    0.000   0
 ODE      var_20   CAO    CAV    OAZ    HOAZ     -90.030   20.000   1
 ODE      CONST_12 CAO    CAV    CAN    CAI        0.000    0.000   0
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
 ODE      chir_01  CAC    CAA    OBC    CAD       positiv
 ODE      chir_02  CAD    CAC    CAR    CAK       negativ
 ODE      chir_03  CAK    CAD    CAQ    CAE       negativ
 ODE      chir_04  CAE    OBC    CAK    CAB       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
 ODE      plan-1    CAI       0.020
 ODE      plan-1    CAN       0.020
 ODE      plan-1    CAF       0.020
 ODE      plan-1    HAI       0.020
 ODE      plan-1    CAV       0.020
 ODE      plan-1    CAO       0.020
 ODE      plan-1    CAL       0.020
 ODE      plan-1    HAN       0.020
 ODE      plan-1    OAZ       0.020
 ODE      plan-1    HAO       0.020
 ODE      plan-1    HAL       0.020
 ODE      plan-1    CAA       0.020
 ODE      plan-2    CAA       0.020
 ODE      plan-2    CAF       0.020
 ODE      plan-2    CAC       0.020
 ODE      plan-2    CAB       0.020
 ODE      plan-3    CAR       0.020
 ODE      plan-3    CAD       0.020
 ODE      plan-3    OBD       0.020
 ODE      plan-3    OBA       0.020
 ODE      plan-4    CAQ       0.020
 ODE      plan-4    CAK       0.020
 ODE      plan-4    OAY       0.020
 ODE      plan-4    OBB       0.020
 ODE      plan-5    CAB       0.020
 ODE      plan-5    CAA       0.020
 ODE      plan-5    CAE       0.020
 ODE      plan-5    CAH       0.020
 ODE      plan-6    CAH       0.020
 ODE      plan-6    CAB       0.020
 ODE      plan-6    CAM       0.020
 ODE      plan-6    CAP       0.020
 ODE      plan-6    CAW       0.020
 ODE      plan-6    CAT       0.020
 ODE      plan-6    CAX       0.020
 ODE      plan-6    HAM       0.020
 ODE      plan-6    HAW       0.020
 ODE      plan-6    OBE       0.020
 ODE      plan-6    HAX       0.020
 ODE      plan-6    HAP       0.020
# ------------------------------------------------------
