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
DTF      DTF '"4-[(10S,14S,18S)-18-(2-AMINO-2-OXOE' non-polymer        94  49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTF
#
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
 DTF           OAG    O    O         0.000      0.000    0.000    0.000
 DTF           PBW    P    P         0.000      0.238    1.460   -0.006
 DTF           OAH    O    OH1       0.000      1.178    1.846   -1.255
 DTF           HAH    H    H         0.000      2.064    1.465   -1.329
 DTF           OAF    O    OH1       0.000      0.964    1.891    1.366
 DTF           HAF    H    H         0.000      1.191    2.818    1.522
 DTF           CBF    C    CH2       0.000     -1.355    2.334   -0.151
 DTF           HBF1   H    H         0.000     -1.805    2.112   -1.121
 DTF           HBF2   H    H         0.000     -1.188    3.410   -0.067
 DTF           CBN    C    CR6       0.000     -2.279    1.880    0.949
 DTF           CAO    C    CR16      0.000     -2.289    2.544    2.161
 DTF           HAO1   H    H         0.000     -1.632    3.390    2.321
 DTF           CAR    C    CR16      0.000     -3.138    2.128    3.170
 DTF           HAR1   H    H         0.000     -3.146    2.649    4.120
 DTF           CAN    C    CR16      0.000     -3.118    0.800    0.745
 DTF           HAN1   H    H         0.000     -3.112    0.282   -0.205
 DTF           CAQ    C    CR16      0.000     -3.962    0.381    1.756
 DTF           HAQ1   H    H         0.000     -4.614   -0.469    1.599
 DTF           CBO    C    CR6       0.000     -3.976    1.048    2.967
 DTF           CBS    C    CH1       0.000     -4.902    0.595    4.067
 DTF           HBS1   H    H         0.000     -5.036    1.409    4.792
 DTF           CAJ    C    C1        0.000     -6.238    0.220    3.477
 DTF           HAJ1   H    H         0.000     -6.921   -0.396    4.038
 DTF           CAI    C    C1        0.000     -6.567    0.644    2.283
 DTF           HAI1   H    H         0.000     -5.884    1.260    1.722
 DTF           CAY    C    CH2       0.000     -7.903    0.270    1.693
 DTF           HAY2   H    H         0.000     -8.663    0.973    2.041
 DTF           HAY1   H    H         0.000     -8.170   -0.740    2.011
 DTF           CBC    C    CH2       0.000     -4.298   -0.621    4.771
 DTF           HBC1   H    H         0.000     -5.088   -1.340    4.997
 DTF           HBC2   H    H         0.000     -3.821   -0.302    5.701
 DTF           CBK    C    C         0.000     -3.272   -1.266    3.875
 DTF           OAC    O    O         0.000     -2.295   -0.648    3.506
 DTF           NBI    N    NH1       0.000     -3.470   -2.566    3.486
 DTF           HAC    H    H         0.000     -4.277   -3.105    3.764
 DTF           CBV    C    CT        0.000     -2.398   -3.111    2.620
 DTF           CBA    C    CH2       0.000     -1.324   -2.040    2.427
 DTF           HBA1   H    H         0.000     -0.926   -1.746    3.400
 DTF           HBA2   H    H         0.000     -1.764   -1.169    1.937
 DTF           CAX    C    CH2       0.000     -0.195   -2.599    1.559
 DTF           HAX1   H    H         0.000      0.573   -1.834    1.425
 DTF           HAX2   H    H         0.000     -0.594   -2.887    0.585
 DTF           CAV    C    CH2       0.000      0.416   -3.823    2.244
 DTF           HAV1   H    H         0.000      0.814   -3.533    3.219
 DTF           HAV2   H    H         0.000      1.224   -4.220    1.626
 DTF           CAW    C    CH2       0.000     -0.660   -4.895    2.429
 DTF           HAW1   H    H         0.000     -0.223   -5.769    2.915
 DTF           HAW2   H    H         0.000     -1.058   -5.183    1.453
 DTF           CAZ    C    CH2       0.000     -1.790   -4.338    3.297
 DTF           HAZ2   H    H         0.000     -1.392   -4.056    4.274
 DTF           HAZ1   H    H         0.000     -2.559   -5.103    3.426
 DTF           CBM    C    C         0.000     -2.984   -3.496    1.290
 DTF           OAE    O    O         0.000     -2.655   -4.533    0.753
 DTF           N      N    NH1       0.000     -3.889   -2.670    0.693
 DTF           HAB    H    H         0.000     -4.195   -1.809    1.123
 DTF           CA     C    CH1       0.000     -4.396   -3.112   -0.625
 DTF           HA1    H    H         0.000     -3.776   -2.679   -1.422
 DTF           CB     C    CH2       0.000     -4.343   -4.639   -0.708
 DTF           HB1    H    H         0.000     -3.302   -4.967   -0.727
 DTF           HB2    H    H         0.000     -4.845   -4.971   -1.619
 DTF           CG     C    C         0.000     -5.036   -5.231    0.492
 DTF           ND2    N    NH2       0.000     -5.007   -6.563    0.698
 DTF           HAD    H    H         0.000     -5.471   -6.966    1.504
 DTF           HAE    H    H         0.000     -4.522   -7.171    0.049
 DTF           OD1    O    O         0.000     -5.620   -4.510    1.273
 DTF           C      C    C         0.000     -5.820   -2.647   -0.784
 DTF           O      O    O         0.000     -6.609   -3.292   -1.440
 DTF           NBG    N    NH1       0.000     -6.209   -1.489   -0.175
 DTF           HAA    H    H         0.000     -5.573   -0.936    0.382
 DTF           CBB    C    CH2       0.000     -7.619   -1.095   -0.380
 DTF           HBB1   H    H         0.000     -8.277   -1.787    0.149
 DTF           HBB2   H    H         0.000     -7.856   -1.112   -1.446
 DTF           CBT    C    CH1       0.000     -7.819    0.320    0.167
 DTF           HBT1   H    H         0.000     -8.750    0.741   -0.238
 DTF           CBE    C    CH2       0.000     -6.639    1.200   -0.250
 DTF           HBE1   H    H         0.000     -5.706    0.735    0.077
 DTF           HBE2   H    H         0.000     -6.736    2.183    0.215
 DTF           CBP    C    CR6       0.000     -6.629    1.349   -1.750
 DTF           CBR    C    CR66      0.000     -7.415    2.338   -2.366
 DTF           CAP    C    CR16      0.000     -5.864    0.523   -2.515
 DTF           HAP1   H    H         0.000     -5.263   -0.241   -2.038
 DTF           CAM    C    CR16      0.000     -5.842    0.646   -3.903
 DTF           HAM1   H    H         0.000     -5.224   -0.024   -4.488
 DTF           CAT    C    CR16      0.000     -6.586    1.595   -4.534
 DTF           HAT1   H    H         0.000     -6.559    1.679   -5.613
 DTF           CBQ    C    CR66      0.000     -7.389    2.466   -3.778
 DTF           CAS    C    CR16      0.000     -8.170    3.458   -4.394
 DTF           HAS1   H    H         0.000     -8.163    3.566   -5.471
 DTF           CAK    C    CR16      0.000     -8.936    4.284   -3.629
 DTF           HAK1   H    H         0.000     -9.538    5.047   -4.106
 DTF           CAL    C    CR16      0.000     -8.957    4.160   -2.240
 DTF           HAL1   H    H         0.000     -9.575    4.830   -1.655
 DTF           CAU    C    CR16      0.000     -8.214    3.212   -1.610
 DTF           HAU1   H    H         0.000     -8.238    3.130   -0.530
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
 DTF      OAG    n/a    PBW    START
 DTF      PBW    OAG    CBF    .
 DTF      OAH    PBW    HAH    .
 DTF      HAH    OAH    .      .
 DTF      OAF    PBW    HAF    .
 DTF      HAF    OAF    .      .
 DTF      CBF    PBW    CBN    .
 DTF      HBF1   CBF    .      .
 DTF      HBF2   CBF    .      .
 DTF      CBN    CBF    CAN    .
 DTF      CAO    CBN    CAR    .
 DTF      HAO1   CAO    .      .
 DTF      CAR    CAO    HAR1   .
 DTF      HAR1   CAR    .      .
 DTF      CAN    CBN    CAQ    .
 DTF      HAN1   CAN    .      .
 DTF      CAQ    CAN    CBO    .
 DTF      HAQ1   CAQ    .      .
 DTF      CBO    CAQ    CBS    .
 DTF      CBS    CBO    CBC    .
 DTF      HBS1   CBS    .      .
 DTF      CAJ    CBS    CAI    .
 DTF      HAJ1   CAJ    .      .
 DTF      CAI    CAJ    CAY    .
 DTF      HAI1   CAI    .      .
 DTF      CAY    CAI    HAY1   .
 DTF      HAY2   CAY    .      .
 DTF      HAY1   CAY    .      .
 DTF      CBC    CBS    CBK    .
 DTF      HBC1   CBC    .      .
 DTF      HBC2   CBC    .      .
 DTF      CBK    CBC    NBI    .
 DTF      OAC    CBK    .      .
 DTF      NBI    CBK    CBV    .
 DTF      HAC    NBI    .      .
 DTF      CBV    NBI    CBM    .
 DTF      CBA    CBV    CAX    .
 DTF      HBA1   CBA    .      .
 DTF      HBA2   CBA    .      .
 DTF      CAX    CBA    CAV    .
 DTF      HAX1   CAX    .      .
 DTF      HAX2   CAX    .      .
 DTF      CAV    CAX    CAW    .
 DTF      HAV1   CAV    .      .
 DTF      HAV2   CAV    .      .
 DTF      CAW    CAV    CAZ    .
 DTF      HAW1   CAW    .      .
 DTF      HAW2   CAW    .      .
 DTF      CAZ    CAW    HAZ1   .
 DTF      HAZ2   CAZ    .      .
 DTF      HAZ1   CAZ    .      .
 DTF      CBM    CBV    N      .
 DTF      OAE    CBM    .      .
 DTF      N      CBM    CA     .
 DTF      HAB    N      .      .
 DTF      CA     N      C      .
 DTF      HA1    CA     .      .
 DTF      CB     CA     CG     .
 DTF      HB1    CB     .      .
 DTF      HB2    CB     .      .
 DTF      CG     CB     OD1    .
 DTF      ND2    CG     HAE    .
 DTF      HAD    ND2    .      .
 DTF      HAE    ND2    .      .
 DTF      OD1    CG     .      .
 DTF      C      CA     NBG    .
 DTF      O      C      .      .
 DTF      NBG    C      CBB    .
 DTF      HAA    NBG    .      .
 DTF      CBB    NBG    CBT    .
 DTF      HBB1   CBB    .      .
 DTF      HBB2   CBB    .      .
 DTF      CBT    CBB    CBE    .
 DTF      HBT1   CBT    .      .
 DTF      CBE    CBT    CBP    .
 DTF      HBE1   CBE    .      .
 DTF      HBE2   CBE    .      .
 DTF      CBP    CBE    CAP    .
 DTF      CBR    CBP    .      .
 DTF      CAP    CBP    CAM    .
 DTF      HAP1   CAP    .      .
 DTF      CAM    CAP    CAT    .
 DTF      HAM1   CAM    .      .
 DTF      CAT    CAM    CBQ    .
 DTF      HAT1   CAT    .      .
 DTF      CBQ    CAT    CAS    .
 DTF      CAS    CBQ    CAK    .
 DTF      HAS1   CAS    .      .
 DTF      CAK    CAS    CAL    .
 DTF      HAK1   CAK    .      .
 DTF      CAL    CAK    CAU    .
 DTF      HAL1   CAL    .      .
 DTF      CAU    CAL    HAU1   .
 DTF      HAU1   CAU    .      END
 DTF      CBR    CAU    .    ADD
 DTF      CBR    CBQ    .    ADD
 DTF      CBT    CAY    .    ADD
 DTF      CBV    CAZ    .    ADD
 DTF      CBO    CAR    .    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
 DTF      CBR    CAU       single      1.390    0.020
 DTF      CBR    CBQ       double      1.490    0.020
 DTF      CBR    CBP       single      1.490    0.020
 DTF      CAU    CAL       double      1.390    0.020
 DTF      HAU1   CAU       single      1.083    0.020
 DTF      CAL    CAK       single      1.390    0.020
 DTF      HAL1   CAL       single      1.083    0.020
 DTF      CAK    CAS       double      1.390    0.020
 DTF      HAK1   CAK       single      1.083    0.020
 DTF      CAS    CBQ       single      1.390    0.020
 DTF      HAS1   CAS       single      1.083    0.020
 DTF      CBQ    CAT       single      1.390    0.020
 DTF      CAT    CAM       double      1.390    0.020
 DTF      HAT1   CAT       single      1.083    0.020
 DTF      CAM    CAP       single      1.390    0.020
 DTF      HAM1   CAM       single      1.083    0.020
 DTF      CAP    CBP       double      1.390    0.020
 DTF      HAP1   CAP       single      1.083    0.020
 DTF      CBP    CBE       single      1.511    0.020
 DTF      CBE    CBT       single      1.524    0.020
 DTF      HBE1   CBE       single      1.092    0.020
 DTF      HBE2   CBE       single      1.092    0.020
 DTF      CBT    CAY       single      1.524    0.020
 DTF      CBT    CBB       single      1.524    0.020
 DTF      HBT1   CBT       single      1.099    0.020
 DTF      CAY    CAI       single      1.510    0.020
 DTF      HAY1   CAY       single      1.092    0.020
 DTF      HAY2   CAY       single      1.092    0.020
 DTF      CAI    CAJ       double      1.330    0.020
 DTF      HAI1   CAI       single      1.077    0.020
 DTF      CAJ    CBS       single      1.510    0.020
 DTF      HAJ1   CAJ       single      1.077    0.020
 DTF      CBB    NBG       single      1.450    0.020
 DTF      HBB1   CBB       single      1.092    0.020
 DTF      HBB2   CBB       single      1.092    0.020
 DTF      NBG    C         single      1.330    0.020
 DTF      HAA    NBG       single      1.010    0.020
 DTF      O      C         double      1.220    0.020
 DTF      C      CA        single      1.500    0.020
 DTF      CB     CA        single      1.524    0.020
 DTF      CA     N         single      1.450    0.020
 DTF      HA1    CA        single      1.099    0.020
 DTF      CG     CB        single      1.510    0.020
 DTF      HB1    CB        single      1.092    0.020
 DTF      HB2    CB        single      1.092    0.020
 DTF      OD1    CG        double      1.220    0.020
 DTF      ND2    CG        single      1.332    0.020
 DTF      HAE    ND2       single      1.010    0.020
 DTF      HAD    ND2       single      1.010    0.020
 DTF      N      CBM       single      1.330    0.020
 DTF      HAB    N         single      1.010    0.020
 DTF      OAE    CBM       double      1.220    0.020
 DTF      CBM    CBV       single      1.507    0.020
 DTF      CBV    CAZ       single      1.524    0.020
 DTF      CBA    CBV       single      1.524    0.020
 DTF      CBV    NBI       single      1.450    0.020
 DTF      CAZ    CAW       single      1.524    0.020
 DTF      HAZ1   CAZ       single      1.092    0.020
 DTF      HAZ2   CAZ       single      1.092    0.020
 DTF      CAW    CAV       single      1.524    0.020
 DTF      HAW1   CAW       single      1.092    0.020
 DTF      HAW2   CAW       single      1.092    0.020
 DTF      CAV    CAX       single      1.524    0.020
 DTF      HAV1   CAV       single      1.092    0.020
 DTF      HAV2   CAV       single      1.092    0.020
 DTF      CAX    CBA       single      1.524    0.020
 DTF      HAX1   CAX       single      1.092    0.020
 DTF      HAX2   CAX       single      1.092    0.020
 DTF      HBA1   CBA       single      1.092    0.020
 DTF      HBA2   CBA       single      1.092    0.020
 DTF      NBI    CBK       single      1.330    0.020
 DTF      HAC    NBI       single      1.010    0.020
 DTF      OAC    CBK       double      1.220    0.020
 DTF      CBK    CBC       single      1.510    0.020
 DTF      CBC    CBS       single      1.524    0.020
 DTF      HBC1   CBC       single      1.092    0.020
 DTF      HBC2   CBC       single      1.092    0.020
 DTF      CBS    CBO       single      1.480    0.020
 DTF      HBS1   CBS       single      1.099    0.020
 DTF      CBO    CAR       double      1.390    0.020
 DTF      CBO    CAQ       single      1.390    0.020
 DTF      CAR    CAO       single      1.390    0.020
 DTF      HAR1   CAR       single      1.083    0.020
 DTF      CAO    CBN       double      1.390    0.020
 DTF      HAO1   CAO       single      1.083    0.020
 DTF      CAQ    CAN       double      1.390    0.020
 DTF      HAQ1   CAQ       single      1.083    0.020
 DTF      CAN    CBN       single      1.390    0.020
 DTF      HAN1   CAN       single      1.083    0.020
 DTF      CBN    CBF       single      1.511    0.020
 DTF      CBF    PBW       single      1.812    0.020
 DTF      HBF1   CBF       single      1.092    0.020
 DTF      HBF2   CBF       single      1.092    0.020
 DTF      PBW    OAG       double      1.480    0.020
 DTF      OAH    PBW       single      1.610    0.020
 DTF      OAF    PBW       single      1.610    0.020
 DTF      HAH    OAH       single      0.967    0.020
 DTF      HAF    OAF       single      0.967    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
 DTF      OAG    PBW    OAH     109.500    3.000
 DTF      OAG    PBW    OAF     109.500    3.000
 DTF      OAG    PBW    CBF     109.500    3.000
 DTF      OAH    PBW    OAF     109.500    3.000
 DTF      OAH    PBW    CBF     109.500    3.000
 DTF      OAF    PBW    CBF     109.500    3.000
 DTF      PBW    OAH    HAH     120.000    3.000
 DTF      PBW    OAF    HAF     120.000    3.000
 DTF      PBW    CBF    HBF1    109.500    3.000
 DTF      PBW    CBF    HBF2    109.500    3.000
 DTF      PBW    CBF    CBN     109.500    3.000
 DTF      HBF1   CBF    HBF2    107.900    3.000
 DTF      HBF1   CBF    CBN     109.470    3.000
 DTF      HBF2   CBF    CBN     109.470    3.000
 DTF      CBF    CBN    CAO     120.000    3.000
 DTF      CBF    CBN    CAN     120.000    3.000
 DTF      CAO    CBN    CAN     120.000    3.000
 DTF      CBN    CAO    HAO1    120.000    3.000
 DTF      CBN    CAO    CAR     120.000    3.000
 DTF      HAO1   CAO    CAR     120.000    3.000
 DTF      CAO    CAR    HAR1    120.000    3.000
 DTF      CAO    CAR    CBO     120.000    3.000
 DTF      HAR1   CAR    CBO     120.000    3.000
 DTF      CBN    CAN    HAN1    120.000    3.000
 DTF      CBN    CAN    CAQ     120.000    3.000
 DTF      HAN1   CAN    CAQ     120.000    3.000
 DTF      CAN    CAQ    HAQ1    120.000    3.000
 DTF      CAN    CAQ    CBO     120.000    3.000
 DTF      HAQ1   CAQ    CBO     120.000    3.000
 DTF      CAQ    CBO    CBS     120.000    3.000
 DTF      CAQ    CBO    CAR     120.000    3.000
 DTF      CBS    CBO    CAR     120.000    3.000
 DTF      CBO    CBS    HBS1    109.470    3.000
 DTF      CBO    CBS    CAJ     109.500    3.000
 DTF      CBO    CBS    CBC     109.470    3.000
 DTF      HBS1   CBS    CAJ     108.810    3.000
 DTF      HBS1   CBS    CBC     108.340    3.000
 DTF      CAJ    CBS    CBC     109.470    3.000
 DTF      CBS    CAJ    HAJ1    120.000    3.000
 DTF      CBS    CAJ    CAI     120.000    3.000
 DTF      HAJ1   CAJ    CAI     120.000    3.000
 DTF      CAJ    CAI    HAI1    120.000    3.000
 DTF      CAJ    CAI    CAY     120.000    3.000
 DTF      HAI1   CAI    CAY     120.000    3.000
 DTF      CAI    CAY    HAY2    109.470    3.000
 DTF      CAI    CAY    HAY1    109.470    3.000
 DTF      CAI    CAY    CBT     109.470    3.000
 DTF      HAY2   CAY    HAY1    107.900    3.000
 DTF      HAY2   CAY    CBT     109.470    3.000
 DTF      HAY1   CAY    CBT     109.470    3.000
 DTF      CBS    CBC    HBC1    109.470    3.000
 DTF      CBS    CBC    HBC2    109.470    3.000
 DTF      CBS    CBC    CBK     109.470    3.000
 DTF      HBC1   CBC    HBC2    107.900    3.000
 DTF      HBC1   CBC    CBK     109.470    3.000
 DTF      HBC2   CBC    CBK     109.470    3.000
 DTF      CBC    CBK    OAC     120.500    3.000
 DTF      CBC    CBK    NBI     116.500    3.000
 DTF      OAC    CBK    NBI     123.000    3.000
 DTF      CBK    NBI    HAC     120.000    3.000
 DTF      CBK    NBI    CBV     121.500    3.000
 DTF      HAC    NBI    CBV     118.500    3.000
 DTF      NBI    CBV    CBA     110.000    3.000
 DTF      NBI    CBV    CBM     111.600    3.000
 DTF      NBI    CBV    CAZ     110.000    3.000
 DTF      CBA    CBV    CBM     109.470    3.000
 DTF      CBA    CBV    CAZ     111.000    3.000
 DTF      CBM    CBV    CAZ     109.470    3.000
 DTF      CBV    CBA    HBA1    109.470    3.000
 DTF      CBV    CBA    HBA2    109.470    3.000
 DTF      CBV    CBA    CAX     111.000    3.000
 DTF      HBA1   CBA    HBA2    107.900    3.000
 DTF      HBA1   CBA    CAX     109.470    3.000
 DTF      HBA2   CBA    CAX     109.470    3.000
 DTF      CBA    CAX    HAX1    109.470    3.000
 DTF      CBA    CAX    HAX2    109.470    3.000
 DTF      CBA    CAX    CAV     111.000    3.000
 DTF      HAX1   CAX    HAX2    107.900    3.000
 DTF      HAX1   CAX    CAV     109.470    3.000
 DTF      HAX2   CAX    CAV     109.470    3.000
 DTF      CAX    CAV    HAV1    109.470    3.000
 DTF      CAX    CAV    HAV2    109.470    3.000
 DTF      CAX    CAV    CAW     111.000    3.000
 DTF      HAV1   CAV    HAV2    107.900    3.000
 DTF      HAV1   CAV    CAW     109.470    3.000
 DTF      HAV2   CAV    CAW     109.470    3.000
 DTF      CAV    CAW    HAW1    109.470    3.000
 DTF      CAV    CAW    HAW2    109.470    3.000
 DTF      CAV    CAW    CAZ     111.000    3.000
 DTF      HAW1   CAW    HAW2    107.900    3.000
 DTF      HAW1   CAW    CAZ     109.470    3.000
 DTF      HAW2   CAW    CAZ     109.470    3.000
 DTF      CAW    CAZ    HAZ2    109.470    3.000
 DTF      CAW    CAZ    HAZ1    109.470    3.000
 DTF      CAW    CAZ    CBV     111.000    3.000
 DTF      HAZ2   CAZ    HAZ1    107.900    3.000
 DTF      HAZ2   CAZ    CBV     109.470    3.000
 DTF      HAZ1   CAZ    CBV     109.470    3.000
 DTF      CBV    CBM    OAE     120.500    3.000
 DTF      CBV    CBM    N       116.500    3.000
 DTF      OAE    CBM    N       123.000    3.000
 DTF      CBM    N      HAB     120.000    3.000
 DTF      CBM    N      CA      121.500    3.000
 DTF      HAB    N      CA      118.500    3.000
 DTF      N      CA     HA1     108.550    3.000
 DTF      N      CA     CB      110.000    3.000
 DTF      N      CA     C       111.600    3.000
 DTF      HA1    CA     CB      108.340    3.000
 DTF      HA1    CA     C       108.810    3.000
 DTF      CB     CA     C       109.470    3.000
 DTF      CA     CB     HB1     109.470    3.000
 DTF      CA     CB     HB2     109.470    3.000
 DTF      CA     CB     CG      109.470    3.000
 DTF      HB1    CB     HB2     107.900    3.000
 DTF      HB1    CB     CG      109.470    3.000
 DTF      HB2    CB     CG      109.470    3.000
 DTF      CB     CG     ND2     116.500    3.000
 DTF      CB     CG     OD1     120.500    3.000
 DTF      ND2    CG     OD1     123.000    3.000
 DTF      CG     ND2    HAD     120.000    3.000
 DTF      CG     ND2    HAE     120.000    3.000
 DTF      HAD    ND2    HAE     120.000    3.000
 DTF      CA     C      O       120.500    3.000
 DTF      CA     C      NBG     116.500    3.000
 DTF      O      C      NBG     123.000    3.000
 DTF      C      NBG    HAA     120.000    3.000
 DTF      C      NBG    CBB     121.500    3.000
 DTF      HAA    NBG    CBB     118.500    3.000
 DTF      NBG    CBB    HBB1    109.470    3.000
 DTF      NBG    CBB    HBB2    109.470    3.000
 DTF      NBG    CBB    CBT     110.000    3.000
 DTF      HBB1   CBB    HBB2    107.900    3.000
 DTF      HBB1   CBB    CBT     109.470    3.000
 DTF      HBB2   CBB    CBT     109.470    3.000
 DTF      CBB    CBT    HBT1    108.340    3.000
 DTF      CBB    CBT    CBE     109.470    3.000
 DTF      CBB    CBT    CAY     109.470    3.000
 DTF      HBT1   CBT    CBE     108.340    3.000
 DTF      HBT1   CBT    CAY     108.340    3.000
 DTF      CBE    CBT    CAY     109.470    3.000
 DTF      CBT    CBE    HBE1    109.470    3.000
 DTF      CBT    CBE    HBE2    109.470    3.000
 DTF      CBT    CBE    CBP     109.470    3.000
 DTF      HBE1   CBE    HBE2    107.900    3.000
 DTF      HBE1   CBE    CBP     109.470    3.000
 DTF      HBE2   CBE    CBP     109.470    3.000
 DTF      CBE    CBP    CBR     120.000    3.000
 DTF      CBE    CBP    CAP     120.000    3.000
 DTF      CBR    CBP    CAP     120.000    3.000
 DTF      CBP    CBR    CAU     120.000    3.000
 DTF      CBP    CBR    CBQ     120.000    3.000
 DTF      CAU    CBR    CBQ     120.000    3.000
 DTF      CBP    CAP    HAP1    120.000    3.000
 DTF      CBP    CAP    CAM     120.000    3.000
 DTF      HAP1   CAP    CAM     120.000    3.000
 DTF      CAP    CAM    HAM1    120.000    3.000
 DTF      CAP    CAM    CAT     120.000    3.000
 DTF      HAM1   CAM    CAT     120.000    3.000
 DTF      CAM    CAT    HAT1    120.000    3.000
 DTF      CAM    CAT    CBQ     120.000    3.000
 DTF      HAT1   CAT    CBQ     120.000    3.000
 DTF      CAT    CBQ    CAS     120.000    3.000
 DTF      CAT    CBQ    CBR     120.000    3.000
 DTF      CAS    CBQ    CBR     120.000    3.000
 DTF      CBQ    CAS    HAS1    120.000    3.000
 DTF      CBQ    CAS    CAK     120.000    3.000
 DTF      HAS1   CAS    CAK     120.000    3.000
 DTF      CAS    CAK    HAK1    120.000    3.000
 DTF      CAS    CAK    CAL     120.000    3.000
 DTF      HAK1   CAK    CAL     120.000    3.000
 DTF      CAK    CAL    HAL1    120.000    3.000
 DTF      CAK    CAL    CAU     120.000    3.000
 DTF      HAL1   CAL    CAU     120.000    3.000
 DTF      CAL    CAU    HAU1    120.000    3.000
 DTF      CAL    CAU    CBR     120.000    3.000
 DTF      HAU1   CAU    CBR     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
 DTF      var_1    OAG    PBW    OAH    HAH      -60.072   20.000   1
 DTF      var_2    OAG    PBW    OAF    HAF      179.984   20.000   1
 DTF      var_3    OAG    PBW    CBF    CBN       54.978   20.000   1
 DTF      var_4    PBW    CBF    CBN    CAN      -90.000   20.000   2
 DTF      CONST_1  CBF    CBN    CAO    CAR      180.000    0.000   0
 DTF      CONST_2  CBN    CAO    CAR    CBO        0.000    0.000   0
 DTF      CONST_3  CBF    CBN    CAN    CAQ      180.000    0.000   0
 DTF      CONST_4  CBN    CAN    CAQ    CBO        0.000    0.000   0
 DTF      CONST_5  CAN    CAQ    CBO    CBS      180.000    0.000   0
 DTF      CONST_6  CAQ    CBO    CAR    CAO        0.000    0.000   0
 DTF      var_5    CAQ    CBO    CBS    CBC       79.389   20.000   1
 DTF      var_6    CBO    CBS    CAJ    CAI      -18.437   20.000   1
 DTF      CONST_7  CBS    CAJ    CAI    CAY      180.000    0.000   0
 DTF      var_7    CAJ    CAI    CAY    CBT     -155.040   20.000   1
 DTF      var_8    CBO    CBS    CBC    CBK      -20.049   20.000   3
 DTF      var_9    CBS    CBC    CBK    NBI     -119.349   20.000   3
 DTF      CONST_8  CBC    CBK    NBI    CBV      180.000    0.000   0
 DTF      var_10   CBK    NBI    CBV    CBM     -118.855   20.000   1
 DTF      var_11   NBI    CBV    CAZ    CAW      180.000   20.000   1
 DTF      var_12   NBI    CBV    CBA    CAX      180.000   20.000   1
 DTF      var_13   CBV    CBA    CAX    CAV      -60.000   20.000   3
 DTF      var_14   CBA    CAX    CAV    CAW       60.000   20.000   3
 DTF      var_15   CAX    CAV    CAW    CAZ      -60.000   20.000   3
 DTF      var_16   CAV    CAW    CAZ    CBV       60.000   20.000   3
 DTF      var_17   NBI    CBV    CBM    N         42.286   20.000   1
 DTF      CONST_9  CBV    CBM    N      CA       180.000    0.000   0
 DTF      var_18   CBM    N      CA     C        147.657   20.000   3
 DTF      var_19   N      CA     CB     CG        52.058   20.000   3
 DTF      var_20   CA     CB     CG     OD1        6.180   20.000   3
 DTF      CONST_10 CB     CG     ND2    HAE        0.000    0.000   0
 DTF      var_21   N      CA     C      NBG       30.748   20.000   3
 DTF      CONST_11 CA     C      NBG    CBB      180.000    0.000   0
 DTF      var_22   C      NBG    CBB    CBT     -170.724   20.000   3
 DTF      var_23   NBG    CBB    CBT    CBE       43.072   20.000   3
 DTF      var_24   CBB    CBT    CAY    CAI       99.232   20.000   3
 DTF      var_25   CBB    CBT    CBE    CBP       65.007   20.000   3
 DTF      var_26   CBT    CBE    CBP    CAP      -94.983   20.000   2
 DTF      CONST_12 CBE    CBP    CBR    CAU        0.000    0.000   0
 DTF      CONST_13 CBP    CBR    CAU    CAL      180.000    0.000   0
 DTF      CONST_14 CBP    CBR    CBQ    CAT        0.000    0.000   0
 DTF      CONST_15 CBE    CBP    CAP    CAM      180.000    0.000   0
 DTF      CONST_16 CBP    CAP    CAM    CAT        0.000    0.000   0
 DTF      CONST_17 CAP    CAM    CAT    CBQ        0.000    0.000   0
 DTF      CONST_18 CAM    CAT    CBQ    CAS      180.000    0.000   0
 DTF      CONST_19 CAT    CBQ    CAS    CAK      180.000    0.000   0
 DTF      CONST_20 CBQ    CAS    CAK    CAL        0.000    0.000   0
 DTF      CONST_21 CAS    CAK    CAL    CAU        0.000    0.000   0
 DTF      CONST_22 CAK    CAL    CAU    CBR        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
 DTF      chir_01  CBT    CBE    CAY    CBB       positiv
 DTF      chir_02  CA     C      CB     N         positiv
 DTF      chir_03  CBV    CBM    CAZ    CBA       negativ
 DTF      chir_04  CBS    CAJ    CBC    CBO       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
 DTF      plan-1    CBR       0.020
 DTF      plan-1    CAU       0.020
 DTF      plan-1    CBQ       0.020
 DTF      plan-1    CBP       0.020
 DTF      plan-1    CAT       0.020
 DTF      plan-1    CAM       0.020
 DTF      plan-1    CAP       0.020
 DTF      plan-1    CAL       0.020
 DTF      plan-1    HAU1      0.020
 DTF      plan-1    CAK       0.020
 DTF      plan-1    CAS       0.020
 DTF      plan-1    HAL1      0.020
 DTF      plan-1    HAK1      0.020
 DTF      plan-1    HAS1      0.020
 DTF      plan-1    HAT1      0.020
 DTF      plan-1    HAM1      0.020
 DTF      plan-1    HAP1      0.020
 DTF      plan-1    CBE       0.020
 DTF      plan-2    CAI       0.020
 DTF      plan-2    CAY       0.020
 DTF      plan-2    CAJ       0.020
 DTF      plan-2    HAI1      0.020
 DTF      plan-2    CBS       0.020
 DTF      plan-2    HAJ1      0.020
 DTF      plan-3    NBG       0.020
 DTF      plan-3    CBB       0.020
 DTF      plan-3    C         0.020
 DTF      plan-3    HAA       0.020
 DTF      plan-4    C         0.020
 DTF      plan-4    NBG       0.020
 DTF      plan-4    O         0.020
 DTF      plan-4    CA        0.020
 DTF      plan-4    HAA       0.020
 DTF      plan-5    CG        0.020
 DTF      plan-5    CB        0.020
 DTF      plan-5    OD1       0.020
 DTF      plan-5    ND2       0.020
 DTF      plan-5    HAD       0.020
 DTF      plan-5    HAE       0.020
 DTF      plan-6    ND2       0.020
 DTF      plan-6    CG        0.020
 DTF      plan-6    HAE       0.020
 DTF      plan-6    HAD       0.020
 DTF      plan-7    N         0.020
 DTF      plan-7    CA        0.020
 DTF      plan-7    CBM       0.020
 DTF      plan-7    HAB       0.020
 DTF      plan-8    CBM       0.020
 DTF      plan-8    N         0.020
 DTF      plan-8    OAE       0.020
 DTF      plan-8    CBV       0.020
 DTF      plan-8    HAB       0.020
 DTF      plan-9    NBI       0.020
 DTF      plan-9    CBV       0.020
 DTF      plan-9    CBK       0.020
 DTF      plan-9    HAC       0.020
 DTF      plan-10   CBK       0.020
 DTF      plan-10   NBI       0.020
 DTF      plan-10   OAC       0.020
 DTF      plan-10   CBC       0.020
 DTF      plan-10   HAC       0.020
 DTF      plan-11   CBO       0.020
 DTF      plan-11   CBS       0.020
 DTF      plan-11   CAR       0.020
 DTF      plan-11   CAQ       0.020
 DTF      plan-11   CAO       0.020
 DTF      plan-11   CAN       0.020
 DTF      plan-11   CBN       0.020
 DTF      plan-11   HAR1      0.020
 DTF      plan-11   HAO1      0.020
 DTF      plan-11   HAQ1      0.020
 DTF      plan-11   HAN1      0.020
 DTF      plan-11   CBF       0.020
# ------------------------------------------------------
