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
DRQ      DRQ '(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1' non-polymer        54  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRQ
#
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
 DRQ           OAB    O    OH1       0.000      0.000    0.000    0.000
 DRQ           HOAB   H    H         0.000      0.341    0.077   -0.901
 DRQ           CAA    C    CR6       0.000     -1.358    0.040   -0.025
 DRQ           CAC    C    CR6       0.000     -2.026    1.265    0.075
 DRQ           CAU    C    C1        0.000     -1.267    2.524    0.218
 DRQ           HAU    H    H         0.000     -0.190    2.504    0.250
 DRQ           CAV    C    C1        0.000     -1.910    3.680    0.308
 DRQ           HAV    H    H         0.000     -2.987    3.701    0.276
 DRQ           CAW    C    CH2       0.000     -1.136    4.964    0.453
 DRQ           HAW1   H    H         0.000     -0.067    4.755    0.377
 DRQ           HAW2   H    H         0.000     -1.350    5.409    1.427
 DRQ           CAX    C    CH3       0.000     -1.547    5.936   -0.655
 DRQ           HAX3   H    H         0.000     -1.341    5.506   -1.602
 DRQ           HAX2   H    H         0.000     -2.585    6.142   -0.583
 DRQ           HAX1   H    H         0.000     -1.003    6.841   -0.556
 DRQ           CAE    C    CR16      0.000     -2.085   -1.129   -0.153
 DRQ           HAE    H    H         0.000     -1.564   -2.075   -0.230
 DRQ           CAF    C    CR6       0.000     -3.474   -1.107   -0.183
 DRQ           CAT    C    CR6       0.000     -4.130    0.111   -0.098
 DRQ           CAD    C    CR16      0.000     -3.420    1.286    0.035
 DRQ           HAD    H    H         0.000     -3.948    2.229    0.108
 DRQ           CAG    C    CH2       0.000     -4.180   -2.430   -0.316
 DRQ           HAG1   H    H         0.000     -3.943   -3.019    0.573
 DRQ           HAG2   H    H         0.000     -3.779   -2.930   -1.200
 DRQ           CAH    C    CH2       0.000     -5.698   -2.294   -0.450
 DRQ           HAH1   H    H         0.000     -6.189   -3.220   -0.143
 DRQ           HAH2   H    H         0.000     -5.967   -2.065   -1.483
 DRQ           CAI    C    CH1       0.000     -6.145   -1.155    0.458
 DRQ           HAI    H    H         0.000     -5.624   -1.282    1.417
 DRQ           CAS    C    CH1       0.000     -5.631    0.149   -0.166
 DRQ           HAS    H    H         0.000     -5.926    0.162   -1.225
 DRQ           CAJ    C    CH1       0.000     -7.599   -1.064    0.760
 DRQ           HAJ    H    H         0.000     -7.702   -0.804    1.823
 DRQ           CAO    C    CT        0.000     -8.328    0.021   -0.057
 DRQ           CAP    C    CH3       0.000     -8.308   -0.275   -1.559
 DRQ           HAP3   H    H         0.000     -8.805   -1.192   -1.747
 DRQ           HAP2   H    H         0.000     -8.799    0.505   -2.081
 DRQ           HAP1   H    H         0.000     -7.305   -0.345   -1.894
 DRQ           CAQ    C    CH2       0.000     -7.776    1.396    0.220
 DRQ           HAQ1   H    H         0.000     -8.302    1.814    1.081
 DRQ           HAQ2   H    H         0.000     -7.955    2.025   -0.654
 DRQ           CAR    C    CH2       0.000     -6.267    1.343    0.515
 DRQ           HAR2   H    H         0.000     -6.121    1.268    1.595
 DRQ           HAR1   H    H         0.000     -5.804    2.262    0.150
 DRQ           CAK    C    CH2       0.000     -8.473   -2.299    0.498
 DRQ           HAK1   H    H         0.000     -8.334   -3.082    1.246
 DRQ           HAK2   H    H         0.000     -8.325   -2.718   -0.499
 DRQ           CAL    C    CH2       0.000     -9.910   -1.721    0.610
 DRQ           HAL1   H    H         0.000    -10.338   -1.929    1.593
 DRQ           HAL2   H    H         0.000    -10.559   -2.137   -0.163
 DRQ           CAM    C    CH1       0.000     -9.784   -0.190    0.413
 DRQ           HAM    H    H         0.000     -9.967    0.340    1.358
 DRQ           OAN    O    OH1       0.000    -10.681    0.262   -0.599
 DRQ           HOAN   H    H         0.000    -11.592    0.131   -0.302
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
 DRQ      OAB    n/a    CAA    START
 DRQ      HOAB   OAB    .      .
 DRQ      CAA    OAB    CAE    .
 DRQ      CAC    CAA    CAU    .
 DRQ      CAU    CAC    CAV    .
 DRQ      HAU    CAU    .      .
 DRQ      CAV    CAU    CAW    .
 DRQ      HAV    CAV    .      .
 DRQ      CAW    CAV    CAX    .
 DRQ      HAW1   CAW    .      .
 DRQ      HAW2   CAW    .      .
 DRQ      CAX    CAW    HAX1   .
 DRQ      HAX3   CAX    .      .
 DRQ      HAX2   CAX    .      .
 DRQ      HAX1   CAX    .      .
 DRQ      CAE    CAA    CAF    .
 DRQ      HAE    CAE    .      .
 DRQ      CAF    CAE    CAG    .
 DRQ      CAT    CAF    CAD    .
 DRQ      CAD    CAT    HAD    .
 DRQ      HAD    CAD    .      .
 DRQ      CAG    CAF    CAH    .
 DRQ      HAG1   CAG    .      .
 DRQ      HAG2   CAG    .      .
 DRQ      CAH    CAG    CAI    .
 DRQ      HAH1   CAH    .      .
 DRQ      HAH2   CAH    .      .
 DRQ      CAI    CAH    CAJ    .
 DRQ      HAI    CAI    .      .
 DRQ      CAS    CAI    HAS    .
 DRQ      HAS    CAS    .      .
 DRQ      CAJ    CAI    CAK    .
 DRQ      HAJ    CAJ    .      .
 DRQ      CAO    CAJ    CAQ    .
 DRQ      CAP    CAO    HAP1   .
 DRQ      HAP3   CAP    .      .
 DRQ      HAP2   CAP    .      .
 DRQ      HAP1   CAP    .      .
 DRQ      CAQ    CAO    CAR    .
 DRQ      HAQ1   CAQ    .      .
 DRQ      HAQ2   CAQ    .      .
 DRQ      CAR    CAQ    HAR1   .
 DRQ      HAR2   CAR    .      .
 DRQ      HAR1   CAR    .      .
 DRQ      CAK    CAJ    CAL    .
 DRQ      HAK1   CAK    .      .
 DRQ      HAK2   CAK    .      .
 DRQ      CAL    CAK    CAM    .
 DRQ      HAL1   CAL    .      .
 DRQ      HAL2   CAL    .      .
 DRQ      CAM    CAL    OAN    .
 DRQ      HAM    CAM    .      .
 DRQ      OAN    CAM    HOAN   .
 DRQ      HOAN   OAN    .      END
 DRQ      CAC    CAD    .    ADD
 DRQ      CAT    CAS    .    ADD
 DRQ      CAS    CAR    .    ADD
 DRQ      CAO    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
 DRQ      CAX    CAW       single      1.513    0.020
 DRQ      HAX1   CAX       single      1.059    0.020
 DRQ      HAX2   CAX       single      1.059    0.020
 DRQ      HAX3   CAX       single      1.059    0.020
 DRQ      CAW    CAV       single      1.510    0.020
 DRQ      HAW1   CAW       single      1.092    0.020
 DRQ      HAW2   CAW       single      1.092    0.020
 DRQ      CAV    CAU       double      1.330    0.020
 DRQ      HAV    CAV       single      1.077    0.020
 DRQ      CAU    CAC       single      1.480    0.020
 DRQ      HAU    CAU       single      1.077    0.020
 DRQ      CAC    CAD       double      1.390    0.020
 DRQ      CAC    CAA       single      1.487    0.020
 DRQ      CAD    CAT       single      1.390    0.020
 DRQ      HAD    CAD       single      1.083    0.020
 DRQ      CAT    CAS       single      1.480    0.020
 DRQ      CAT    CAF       double      1.487    0.020
 DRQ      CAS    CAR       single      1.524    0.020
 DRQ      CAS    CAI       single      1.524    0.020
 DRQ      HAS    CAS       single      1.099    0.020
 DRQ      CAR    CAQ       single      1.524    0.020
 DRQ      HAR1   CAR       single      1.092    0.020
 DRQ      HAR2   CAR       single      1.092    0.020
 DRQ      CAQ    CAO       single      1.524    0.020
 DRQ      HAQ1   CAQ       single      1.092    0.020
 DRQ      HAQ2   CAQ       single      1.092    0.020
 DRQ      CAP    CAO       single      1.524    0.020
 DRQ      CAO    CAM       single      1.524    0.020
 DRQ      CAO    CAJ       single      1.524    0.020
 DRQ      HAP1   CAP       single      1.059    0.020
 DRQ      HAP2   CAP       single      1.059    0.020
 DRQ      HAP3   CAP       single      1.059    0.020
 DRQ      OAN    CAM       single      1.432    0.020
 DRQ      CAM    CAL       single      1.524    0.020
 DRQ      HAM    CAM       single      1.099    0.020
 DRQ      HOAN   OAN       single      0.967    0.020
 DRQ      CAL    CAK       single      1.524    0.020
 DRQ      HAL1   CAL       single      1.092    0.020
 DRQ      HAL2   CAL       single      1.092    0.020
 DRQ      CAK    CAJ       single      1.524    0.020
 DRQ      HAK1   CAK       single      1.092    0.020
 DRQ      HAK2   CAK       single      1.092    0.020
 DRQ      CAJ    CAI       single      1.524    0.020
 DRQ      HAJ    CAJ       single      1.099    0.020
 DRQ      CAI    CAH       single      1.524    0.020
 DRQ      HAI    CAI       single      1.099    0.020
 DRQ      CAH    CAG       single      1.524    0.020
 DRQ      HAH1   CAH       single      1.092    0.020
 DRQ      HAH2   CAH       single      1.092    0.020
 DRQ      CAG    CAF       single      1.511    0.020
 DRQ      HAG1   CAG       single      1.092    0.020
 DRQ      HAG2   CAG       single      1.092    0.020
 DRQ      CAF    CAE       single      1.390    0.020
 DRQ      CAE    CAA       double      1.390    0.020
 DRQ      HAE    CAE       single      1.083    0.020
 DRQ      CAA    OAB       single      1.362    0.020
 DRQ      HOAB   OAB       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
 DRQ      HOAB   OAB    CAA     109.470    3.000
 DRQ      OAB    CAA    CAC     120.000    3.000
 DRQ      OAB    CAA    CAE     120.000    3.000
 DRQ      CAC    CAA    CAE     120.000    3.000
 DRQ      CAA    CAC    CAU     120.000    3.000
 DRQ      CAA    CAC    CAD     120.000    3.000
 DRQ      CAU    CAC    CAD     120.000    3.000
 DRQ      CAC    CAU    HAU     120.000    3.000
 DRQ      CAC    CAU    CAV     120.000    3.000
 DRQ      HAU    CAU    CAV     120.000    3.000
 DRQ      CAU    CAV    HAV     120.000    3.000
 DRQ      CAU    CAV    CAW     120.000    3.000
 DRQ      HAV    CAV    CAW     120.000    3.000
 DRQ      CAV    CAW    HAW1    109.470    3.000
 DRQ      CAV    CAW    HAW2    109.470    3.000
 DRQ      CAV    CAW    CAX     109.500    3.000
 DRQ      HAW1   CAW    HAW2    107.900    3.000
 DRQ      HAW1   CAW    CAX     109.470    3.000
 DRQ      HAW2   CAW    CAX     109.470    3.000
 DRQ      CAW    CAX    HAX3    109.470    3.000
 DRQ      CAW    CAX    HAX2    109.470    3.000
 DRQ      CAW    CAX    HAX1    109.470    3.000
 DRQ      HAX3   CAX    HAX2    109.470    3.000
 DRQ      HAX3   CAX    HAX1    109.470    3.000
 DRQ      HAX2   CAX    HAX1    109.470    3.000
 DRQ      CAA    CAE    HAE     120.000    3.000
 DRQ      CAA    CAE    CAF     120.000    3.000
 DRQ      HAE    CAE    CAF     120.000    3.000
 DRQ      CAE    CAF    CAT     120.000    3.000
 DRQ      CAE    CAF    CAG     120.000    3.000
 DRQ      CAT    CAF    CAG     120.000    3.000
 DRQ      CAF    CAT    CAD     120.000    3.000
 DRQ      CAF    CAT    CAS     120.000    3.000
 DRQ      CAD    CAT    CAS     120.000    3.000
 DRQ      CAT    CAD    HAD     120.000    3.000
 DRQ      CAT    CAD    CAC     120.000    3.000
 DRQ      HAD    CAD    CAC     120.000    3.000
 DRQ      CAF    CAG    HAG1    109.470    3.000
 DRQ      CAF    CAG    HAG2    109.470    3.000
 DRQ      CAF    CAG    CAH     109.470    3.000
 DRQ      HAG1   CAG    HAG2    107.900    3.000
 DRQ      HAG1   CAG    CAH     109.470    3.000
 DRQ      HAG2   CAG    CAH     109.470    3.000
 DRQ      CAG    CAH    HAH1    109.470    3.000
 DRQ      CAG    CAH    HAH2    109.470    3.000
 DRQ      CAG    CAH    CAI     111.000    3.000
 DRQ      HAH1   CAH    HAH2    107.900    3.000
 DRQ      HAH1   CAH    CAI     109.470    3.000
 DRQ      HAH2   CAH    CAI     109.470    3.000
 DRQ      CAH    CAI    HAI     108.340    3.000
 DRQ      CAH    CAI    CAS     111.000    3.000
 DRQ      CAH    CAI    CAJ     111.000    3.000
 DRQ      HAI    CAI    CAS     108.340    3.000
 DRQ      HAI    CAI    CAJ     108.340    3.000
 DRQ      CAS    CAI    CAJ     111.000    3.000
 DRQ      CAI    CAS    HAS     108.340    3.000
 DRQ      CAI    CAS    CAT     109.470    3.000
 DRQ      CAI    CAS    CAR     111.000    3.000
 DRQ      CAT    CAS    CAR     109.470    3.000
 DRQ      HAS    CAS    CAT     109.470    3.000
 DRQ      HAS    CAS    CAR     108.340    3.000
 DRQ      CAI    CAJ    HAJ     108.340    3.000
 DRQ      CAI    CAJ    CAO     111.000    3.000
 DRQ      CAI    CAJ    CAK     111.000    3.000
 DRQ      HAJ    CAJ    CAO     108.340    3.000
 DRQ      HAJ    CAJ    CAK     108.340    3.000
 DRQ      CAO    CAJ    CAK     111.000    3.000
 DRQ      CAJ    CAO    CAP     111.000    3.000
 DRQ      CAJ    CAO    CAQ     111.000    3.000
 DRQ      CAJ    CAO    CAM     111.000    3.000
 DRQ      CAP    CAO    CAQ     111.000    3.000
 DRQ      CAP    CAO    CAM     111.000    3.000
 DRQ      CAQ    CAO    CAM     111.000    3.000
 DRQ      CAO    CAP    HAP3    109.470    3.000
 DRQ      CAO    CAP    HAP2    109.470    3.000
 DRQ      CAO    CAP    HAP1    109.470    3.000
 DRQ      HAP3   CAP    HAP2    109.470    3.000
 DRQ      HAP3   CAP    HAP1    109.470    3.000
 DRQ      HAP2   CAP    HAP1    109.470    3.000
 DRQ      CAO    CAQ    HAQ1    109.470    3.000
 DRQ      CAO    CAQ    HAQ2    109.470    3.000
 DRQ      CAO    CAQ    CAR     111.000    3.000
 DRQ      HAQ1   CAQ    HAQ2    107.900    3.000
 DRQ      HAQ1   CAQ    CAR     109.470    3.000
 DRQ      HAQ2   CAQ    CAR     109.470    3.000
 DRQ      CAQ    CAR    HAR2    109.470    3.000
 DRQ      CAQ    CAR    HAR1    109.470    3.000
 DRQ      CAQ    CAR    CAS     111.000    3.000
 DRQ      HAR2   CAR    HAR1    107.900    3.000
 DRQ      HAR2   CAR    CAS     109.470    3.000
 DRQ      HAR1   CAR    CAS     109.470    3.000
 DRQ      CAJ    CAK    HAK1    109.470    3.000
 DRQ      CAJ    CAK    HAK2    109.470    3.000
 DRQ      CAJ    CAK    CAL     111.000    3.000
 DRQ      HAK1   CAK    HAK2    107.900    3.000
 DRQ      HAK1   CAK    CAL     109.470    3.000
 DRQ      HAK2   CAK    CAL     109.470    3.000
 DRQ      CAK    CAL    HAL1    109.470    3.000
 DRQ      CAK    CAL    HAL2    109.470    3.000
 DRQ      CAK    CAL    CAM     111.000    3.000
 DRQ      HAL1   CAL    HAL2    107.900    3.000
 DRQ      HAL1   CAL    CAM     109.470    3.000
 DRQ      HAL2   CAL    CAM     109.470    3.000
 DRQ      CAL    CAM    HAM     108.340    3.000
 DRQ      CAL    CAM    OAN     109.470    3.000
 DRQ      CAL    CAM    CAO     111.000    3.000
 DRQ      HAM    CAM    OAN     109.470    3.000
 DRQ      HAM    CAM    CAO     108.340    3.000
 DRQ      OAN    CAM    CAO     109.470    3.000
 DRQ      CAM    OAN    HOAN    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
 DRQ      var_1    HOAB   OAB    CAA    CAE       89.982   20.000   1
 DRQ      CONST_1  OAB    CAA    CAC    CAU        0.000    0.000   0
 DRQ      CONST_2  CAA    CAC    CAD    CAT        0.000    0.000   0
 DRQ      var_2    CAA    CAC    CAU    CAV      179.758   20.000   1
 DRQ      CONST_3  CAC    CAU    CAV    CAW     -179.960    0.000   0
 DRQ      var_3    CAU    CAV    CAW    CAX      125.021   20.000   1
 DRQ      var_4    CAV    CAW    CAX    HAX1    -179.967   20.000   3
 DRQ      CONST_4  OAB    CAA    CAE    CAF      180.000    0.000   0
 DRQ      CONST_5  CAA    CAE    CAF    CAG      180.000    0.000   0
 DRQ      CONST_6  CAE    CAF    CAT    CAD        0.000    0.000   0
 DRQ      var_5    CAF    CAT    CAS    CAI       30.000   20.000   1
 DRQ      CONST_7  CAF    CAT    CAD    CAC        0.000    0.000   0
 DRQ      var_6    CAE    CAF    CAG    CAH      180.000   20.000   2
 DRQ      var_7    CAF    CAG    CAH    CAI      -30.000   20.000   3
 DRQ      var_8    CAG    CAH    CAI    CAJ     -150.000   20.000   3
 DRQ      var_9    CAH    CAI    CAS    CAT      -60.000   20.000   3
 DRQ      var_10   CAI    CAS    CAR    CAQ      -60.000   20.000   3
 DRQ      var_11   CAH    CAI    CAJ    CAK       30.000   20.000   3
 DRQ      var_12   CAI    CAJ    CAO    CAQ      -60.000   20.000   1
 DRQ      var_13   CAJ    CAO    CAM    CAL      -30.000   20.000   1
 DRQ      var_14   CAJ    CAO    CAP    HAP1     -58.766   20.000   1
 DRQ      var_15   CAJ    CAO    CAQ    CAR       30.000   20.000   1
 DRQ      var_16   CAO    CAQ    CAR    CAS       30.000   20.000   3
 DRQ      var_17   CAI    CAJ    CAK    CAL      180.000   20.000   3
 DRQ      var_18   CAJ    CAK    CAL    CAM       30.000   20.000   3
 DRQ      var_19   CAK    CAL    CAM    OAN      120.000   20.000   3
 DRQ      var_20   CAL    CAM    OAN    HOAN      65.376   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
 DRQ      chir_01  CAS    CAT    CAR    CAI       positiv
 DRQ      chir_02  CAO    CAQ    CAP    CAM       positiv
 DRQ      chir_03  CAM    CAO    OAN    CAL       negativ
 DRQ      chir_04  CAJ    CAO    CAK    CAI       negativ
 DRQ      chir_05  CAI    CAS    CAJ    CAH       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
 DRQ      plan-1    CAV       0.020
 DRQ      plan-1    CAW       0.020
 DRQ      plan-1    CAU       0.020
 DRQ      plan-1    HAV       0.020
 DRQ      plan-1    CAC       0.020
 DRQ      plan-1    HAU       0.020
 DRQ      plan-2    CAC       0.020
 DRQ      plan-2    CAU       0.020
 DRQ      plan-2    CAD       0.020
 DRQ      plan-2    CAA       0.020
 DRQ      plan-2    CAT       0.020
 DRQ      plan-2    CAF       0.020
 DRQ      plan-2    CAE       0.020
 DRQ      plan-2    HAD       0.020
 DRQ      plan-2    CAS       0.020
 DRQ      plan-2    CAG       0.020
 DRQ      plan-2    HAE       0.020
 DRQ      plan-2    OAB       0.020
 DRQ      plan-2    HAU       0.020
# ------------------------------------------------------
