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
T3O      T3O '4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXAB' non-polymer        41  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T3O
#
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
 T3O           OAS    O    OH1       0.000      0.000    0.000    0.000
 T3O           HOAS   H    H         0.000      0.448    0.382    0.767
 T3O           CAJ    C    CR6       0.000     -1.345    0.126    0.153
 T3O           CAH    C    CR16      0.000     -2.069   -0.875    0.785
 T3O           HAH    H    H         0.000     -1.563   -1.759    1.154
 T3O           CAC    C    CR16      0.000     -3.435   -0.744    0.944
 T3O           HAC    H    H         0.000     -4.000   -1.521    1.444
 T3O           CAG    C    CR16      0.000     -1.996    1.254   -0.322
 T3O           HAG    H    H         0.000     -1.433    2.037   -0.816
 T3O           CAE    C    CR16      0.000     -3.362    1.380   -0.166
 T3O           HAE    H    H         0.000     -3.871    2.262   -0.536
 T3O           CAA    C    CR6       0.000     -4.082    0.381    0.464
 T3O           CAB    C    CH1       0.000     -5.573    0.520    0.633
 T3O           HAB    H    H         0.000     -5.726    1.163    1.511
 T3O           CAD    C    CH1       0.000     -6.185    1.263   -0.558
 T3O           HAD    H    H         0.000     -5.605    2.168   -0.786
 T3O           OAR    O    O2        0.000     -6.216   -0.691    0.916
 T3O           CAK    C    CT        0.000     -6.547   -1.548   -0.142
 T3O           CAF    C    CH3       0.000     -7.590   -2.559    0.381
 T3O           HAF3   H    H         0.000     -7.863   -3.226   -0.398
 T3O           HAF2   H    H         0.000     -7.180   -3.112    1.187
 T3O           HAF1   H    H         0.000     -8.453   -2.042    0.715
 T3O           CAQ    C    CH3       0.000     -5.323   -2.392   -0.546
 T3O           HAQ3   H    H         0.000     -5.608   -3.110   -1.272
 T3O           HAQ2   H    H         0.000     -4.573   -1.762   -0.953
 T3O           HAQ1   H    H         0.000     -4.936   -2.891    0.306
 T3O           CAP    C    CH1       0.000     -7.091   -0.876   -1.386
 T3O           HAP    H    H         0.000     -7.045   -1.603   -2.208
 T3O           CAN    C    CH2       0.000     -6.210    0.324   -1.768
 T3O           HAN2   H    H         0.000     -6.627    0.850   -2.630
 T3O           HAN1   H    H         0.000     -5.193   -0.001   -1.999
 T3O           CAM    C    CH2       0.000     -8.527   -0.393   -1.271
 T3O           HAM1   H    H         0.000     -9.113   -1.168   -0.774
 T3O           HAM2   H    H         0.000     -8.919   -0.233   -2.278
 T3O           CAO    C    C1        0.000     -8.618    0.884   -0.489
 T3O           HAO    H    H         0.000     -9.592    1.205   -0.160
 T3O           CAI    C    C         0.000     -7.602    1.625   -0.184
 T3O           CAL    C    CH3       0.000     -7.845    2.895    0.588
 T3O           HAL3   H    H         0.000     -7.320    2.858    1.508
 T3O           HAL2   H    H         0.000     -7.506    3.725    0.023
 T3O           HAL1   H    H         0.000     -8.882    3.001    0.780
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
 T3O      OAS    n/a    CAJ    START
 T3O      HOAS   OAS    .      .
 T3O      CAJ    OAS    CAG    .
 T3O      CAH    CAJ    CAC    .
 T3O      HAH    CAH    .      .
 T3O      CAC    CAH    HAC    .
 T3O      HAC    CAC    .      .
 T3O      CAG    CAJ    CAE    .
 T3O      HAG    CAG    .      .
 T3O      CAE    CAG    CAA    .
 T3O      HAE    CAE    .      .
 T3O      CAA    CAE    CAB    .
 T3O      CAB    CAA    OAR    .
 T3O      HAB    CAB    .      .
 T3O      CAD    CAB    HAD    .
 T3O      HAD    CAD    .      .
 T3O      OAR    CAB    CAK    .
 T3O      CAK    OAR    CAP    .
 T3O      CAF    CAK    HAF1   .
 T3O      HAF3   CAF    .      .
 T3O      HAF2   CAF    .      .
 T3O      HAF1   CAF    .      .
 T3O      CAQ    CAK    HAQ1   .
 T3O      HAQ3   CAQ    .      .
 T3O      HAQ2   CAQ    .      .
 T3O      HAQ1   CAQ    .      .
 T3O      CAP    CAK    CAM    .
 T3O      HAP    CAP    .      .
 T3O      CAN    CAP    HAN1   .
 T3O      HAN2   CAN    .      .
 T3O      HAN1   CAN    .      .
 T3O      CAM    CAP    CAO    .
 T3O      HAM1   CAM    .      .
 T3O      HAM2   CAM    .      .
 T3O      CAO    CAM    CAI    .
 T3O      HAO    CAO    .      .
 T3O      CAI    CAO    CAL    .
 T3O      CAL    CAI    HAL1   .
 T3O      HAL3   CAL    .      .
 T3O      HAL2   CAL    .      .
 T3O      HAL1   CAL    .      END
 T3O      CAN    CAD    .    ADD
 T3O      CAD    CAI    .    ADD
 T3O      CAA    CAC    .    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
 T3O      CAN    CAD       single      1.524    0.020
 T3O      CAN    CAP       single      1.524    0.020
 T3O      HAN1   CAN       single      1.092    0.020
 T3O      HAN2   CAN       single      1.092    0.020
 T3O      CAD    CAI       single      1.500    0.020
 T3O      CAD    CAB       single      1.524    0.020
 T3O      HAD    CAD       single      1.099    0.020
 T3O      CAL    CAI       single      1.500    0.020
 T3O      CAI    CAO       double      1.340    0.020
 T3O      HAL1   CAL       single      1.059    0.020
 T3O      HAL2   CAL       single      1.059    0.020
 T3O      HAL3   CAL       single      1.059    0.020
 T3O      CAO    CAM       single      1.510    0.020
 T3O      HAO    CAO       single      1.077    0.020
 T3O      CAM    CAP       single      1.524    0.020
 T3O      HAM1   CAM       single      1.092    0.020
 T3O      HAM2   CAM       single      1.092    0.020
 T3O      CAP    CAK       single      1.524    0.020
 T3O      HAP    CAP       single      1.099    0.020
 T3O      CAF    CAK       single      1.524    0.020
 T3O      CAQ    CAK       single      1.524    0.020
 T3O      CAK    OAR       single      1.426    0.020
 T3O      HAF1   CAF       single      1.059    0.020
 T3O      HAF2   CAF       single      1.059    0.020
 T3O      HAF3   CAF       single      1.059    0.020
 T3O      HAQ1   CAQ       single      1.059    0.020
 T3O      HAQ2   CAQ       single      1.059    0.020
 T3O      HAQ3   CAQ       single      1.059    0.020
 T3O      OAR    CAB       single      1.426    0.020
 T3O      CAB    CAA       single      1.480    0.020
 T3O      HAB    CAB       single      1.099    0.020
 T3O      CAA    CAC       single      1.390    0.020
 T3O      CAA    CAE       double      1.390    0.020
 T3O      CAC    CAH       double      1.390    0.020
 T3O      HAC    CAC       single      1.083    0.020
 T3O      CAH    CAJ       single      1.390    0.020
 T3O      HAH    CAH       single      1.083    0.020
 T3O      CAJ    OAS       single      1.362    0.020
 T3O      CAG    CAJ       double      1.390    0.020
 T3O      HOAS   OAS       single      0.967    0.020
 T3O      CAE    CAG       single      1.390    0.020
 T3O      HAG    CAG       single      1.083    0.020
 T3O      HAE    CAE       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
 T3O      HOAS   OAS    CAJ     109.470    3.000
 T3O      OAS    CAJ    CAH     120.000    3.000
 T3O      OAS    CAJ    CAG     120.000    3.000
 T3O      CAH    CAJ    CAG     120.000    3.000
 T3O      CAJ    CAH    HAH     120.000    3.000
 T3O      CAJ    CAH    CAC     120.000    3.000
 T3O      HAH    CAH    CAC     120.000    3.000
 T3O      CAH    CAC    HAC     120.000    3.000
 T3O      CAH    CAC    CAA     120.000    3.000
 T3O      HAC    CAC    CAA     120.000    3.000
 T3O      CAJ    CAG    HAG     120.000    3.000
 T3O      CAJ    CAG    CAE     120.000    3.000
 T3O      HAG    CAG    CAE     120.000    3.000
 T3O      CAG    CAE    HAE     120.000    3.000
 T3O      CAG    CAE    CAA     120.000    3.000
 T3O      HAE    CAE    CAA     120.000    3.000
 T3O      CAE    CAA    CAB     120.000    3.000
 T3O      CAE    CAA    CAC     120.000    3.000
 T3O      CAB    CAA    CAC     120.000    3.000
 T3O      CAA    CAB    HAB     109.470    3.000
 T3O      CAA    CAB    CAD     109.470    3.000
 T3O      CAA    CAB    OAR     109.470    3.000
 T3O      HAB    CAB    CAD     108.340    3.000
 T3O      HAB    CAB    OAR     109.470    3.000
 T3O      CAD    CAB    OAR     109.470    3.000
 T3O      CAB    CAD    HAD     108.340    3.000
 T3O      CAB    CAD    CAN     111.000    3.000
 T3O      CAB    CAD    CAI     109.470    3.000
 T3O      CAN    CAD    CAI     109.470    3.000
 T3O      HAD    CAD    CAN     108.340    3.000
 T3O      HAD    CAD    CAI     108.810    3.000
 T3O      CAB    OAR    CAK     111.800    3.000
 T3O      OAR    CAK    CAF     109.470    3.000
 T3O      OAR    CAK    CAQ     109.470    3.000
 T3O      OAR    CAK    CAP     109.470    3.000
 T3O      CAF    CAK    CAQ     111.000    3.000
 T3O      CAF    CAK    CAP     111.000    3.000
 T3O      CAQ    CAK    CAP     111.000    3.000
 T3O      CAK    CAF    HAF3    109.470    3.000
 T3O      CAK    CAF    HAF2    109.470    3.000
 T3O      CAK    CAF    HAF1    109.470    3.000
 T3O      HAF3   CAF    HAF2    109.470    3.000
 T3O      HAF3   CAF    HAF1    109.470    3.000
 T3O      HAF2   CAF    HAF1    109.470    3.000
 T3O      CAK    CAQ    HAQ3    109.470    3.000
 T3O      CAK    CAQ    HAQ2    109.470    3.000
 T3O      CAK    CAQ    HAQ1    109.470    3.000
 T3O      HAQ3   CAQ    HAQ2    109.470    3.000
 T3O      HAQ3   CAQ    HAQ1    109.470    3.000
 T3O      HAQ2   CAQ    HAQ1    109.470    3.000
 T3O      CAK    CAP    HAP     108.340    3.000
 T3O      CAK    CAP    CAN     111.000    3.000
 T3O      CAK    CAP    CAM     111.000    3.000
 T3O      HAP    CAP    CAN     108.340    3.000
 T3O      HAP    CAP    CAM     108.340    3.000
 T3O      CAN    CAP    CAM     109.470    3.000
 T3O      CAP    CAN    HAN2    109.470    3.000
 T3O      CAP    CAN    HAN1    109.470    3.000
 T3O      CAP    CAN    CAD     111.000    3.000
 T3O      HAN2   CAN    HAN1    107.900    3.000
 T3O      HAN2   CAN    CAD     109.470    3.000
 T3O      HAN1   CAN    CAD     109.470    3.000
 T3O      CAP    CAM    HAM1    109.470    3.000
 T3O      CAP    CAM    HAM2    109.470    3.000
 T3O      CAP    CAM    CAO     109.470    3.000
 T3O      HAM1   CAM    HAM2    107.900    3.000
 T3O      HAM1   CAM    CAO     109.470    3.000
 T3O      HAM2   CAM    CAO     109.470    3.000
 T3O      CAM    CAO    HAO     120.000    3.000
 T3O      CAM    CAO    CAI     120.500    3.000
 T3O      HAO    CAO    CAI     120.000    3.000
 T3O      CAO    CAI    CAL     120.000    3.000
 T3O      CAO    CAI    CAD     120.000    3.000
 T3O      CAL    CAI    CAD     120.000    3.000
 T3O      CAI    CAL    HAL3    109.470    3.000
 T3O      CAI    CAL    HAL2    109.470    3.000
 T3O      CAI    CAL    HAL1    109.470    3.000
 T3O      HAL3   CAL    HAL2    109.470    3.000
 T3O      HAL3   CAL    HAL1    109.470    3.000
 T3O      HAL2   CAL    HAL1    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
 T3O      var_1    HOAS   OAS    CAJ    CAG       90.044   20.000   1
 T3O      CONST_1  OAS    CAJ    CAH    CAC      180.000    0.000   0
 T3O      CONST_2  CAJ    CAH    CAC    CAA        0.000    0.000   0
 T3O      CONST_3  OAS    CAJ    CAG    CAE      180.000    0.000   0
 T3O      CONST_4  CAJ    CAG    CAE    CAA        0.000    0.000   0
 T3O      CONST_5  CAG    CAE    CAA    CAB      180.000    0.000   0
 T3O      CONST_6  CAE    CAA    CAC    CAH        0.000    0.000   0
 T3O      var_2    CAE    CAA    CAB    OAR      162.300   20.000   1
 T3O      var_3    CAA    CAB    CAD    CAN       74.074   20.000   3
 T3O      var_4    CAB    CAD    CAI    CAO      -90.000   20.000   3
 T3O      var_5    CAA    CAB    OAR    CAK      -82.812   20.000   1
 T3O      var_6    CAB    OAR    CAK    CAP      -40.982   20.000   1
 T3O      var_7    OAR    CAK    CAF    HAF1      60.063   20.000   1
 T3O      var_8    OAR    CAK    CAQ    HAQ1      53.852   20.000   1
 T3O      var_9    OAR    CAK    CAP    CAM      -75.185   20.000   1
 T3O      var_10   CAK    CAP    CAN    CAD      -60.000   20.000   3
 T3O      var_11   CAP    CAN    CAD    CAB       60.000   20.000   3
 T3O      var_12   CAK    CAP    CAM    CAO       90.000   20.000   3
 T3O      var_13   CAP    CAM    CAO    CAI        0.000   20.000   1
 T3O      var_14   CAM    CAO    CAI    CAL      180.000   20.000   1
 T3O      var_15   CAO    CAI    CAL    HAL1       0.001   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
 T3O      chir_01  CAD    CAN    CAI    CAB       negativ
 T3O      chir_02  CAP    CAN    CAM    CAK       positiv
 T3O      chir_03  CAK    CAP    CAF    CAQ       negativ
 T3O      chir_04  CAB    CAD    OAR    CAA       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
 T3O      plan-1    CAI       0.020
 T3O      plan-1    CAD       0.020
 T3O      plan-1    CAL       0.020
 T3O      plan-1    CAO       0.020
 T3O      plan-1    HAO       0.020
 T3O      plan-2    CAO       0.020
 T3O      plan-2    CAI       0.020
 T3O      plan-2    CAM       0.020
 T3O      plan-2    HAO       0.020
 T3O      plan-3    CAA       0.020
 T3O      plan-3    CAB       0.020
 T3O      plan-3    CAC       0.020
 T3O      plan-3    CAE       0.020
 T3O      plan-3    CAH       0.020
 T3O      plan-3    CAJ       0.020
 T3O      plan-3    CAG       0.020
 T3O      plan-3    HAC       0.020
 T3O      plan-3    HAH       0.020
 T3O      plan-3    OAS       0.020
 T3O      plan-3    HAG       0.020
 T3O      plan-3    HAE       0.020
# ------------------------------------------------------
