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
DRS      DRS '"(9S,12S)-9-(1-methylethyl)-7,10-dio' non-polymer        51  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRS
#
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
 DRS           OAC    O    O         0.000      0.000    0.000    0.000
 DRS           CAS    C    C         0.000     -0.604   -0.299   -1.009
 DRS           NAP    N    NH1       0.000     -1.863    0.175   -1.225
 DRS           HNAP   H    H         0.000     -2.388   -0.060   -2.055
 DRS           CAZ    C    CH1       0.000     -2.415    1.051   -0.171
 DRS           HAZ    H    H         0.000     -2.172    0.637    0.818
 DRS           CAX    C    CH1       0.000     -1.813    2.452   -0.302
 DRS           HAX    H    H         0.000     -1.966    2.822   -1.326
 DRS           CAB    C    CH3       0.000     -0.314    2.394    0.000
 DRS           HABB   H    H         0.000      0.180    1.848   -0.762
 DRS           HABA   H    H         0.000      0.078    3.377    0.039
 DRS           HAB    H    H         0.000     -0.159    1.915    0.932
 DRS           CAA    C    CH3       0.000     -2.496    3.396    0.688
 DRS           HAAB   H    H         0.000     -3.534    3.438    0.479
 DRS           HAAA   H    H         0.000     -2.349    3.041    1.675
 DRS           HAA    H    H         0.000     -2.079    4.366    0.597
 DRS           CAN    C    CH2       0.000      0.030   -1.197   -2.039
 DRS           HAN    H    H         0.000      1.031   -0.829   -2.275
 DRS           HANA   H    H         0.000     -0.579   -1.196   -2.946
 DRS           CAL    C    CH2       0.000      0.124   -2.621   -1.487
 DRS           HAL    H    H         0.000      0.152   -2.587   -0.396
 DRS           HALA   H    H         0.000      1.034   -3.096   -1.860
 DRS           CAK    C    CH2       0.000     -1.096   -3.424   -1.943
 DRS           HAK    H    H         0.000     -0.859   -3.952   -2.869
 DRS           HAKA   H    H         0.000     -1.934   -2.746   -2.116
 DRS           CAM    C    CH2       0.000     -1.473   -4.437   -0.859
 DRS           HAM    H    H         0.000     -1.357   -3.977    0.124
 DRS           HAMA   H    H         0.000     -0.817   -5.307   -0.932
 DRS           OH     O    O2        0.000     -2.830   -4.845   -1.039
 DRS           CZ     C    CR6       0.000     -3.792   -3.926   -0.765
 DRS           CE2    C    CR16      0.000     -3.909   -3.400    0.513
 DRS           HE2    H    H         0.000     -3.238   -3.728    1.297
 DRS           CD2    C    CR16      0.000     -4.883   -2.458    0.785
 DRS           HD2    H    H         0.000     -4.974   -2.047    1.783
 DRS           CE1    C    CR16      0.000     -4.659   -3.508   -1.766
 DRS           HE1    H    H         0.000     -4.574   -3.920   -2.764
 DRS           CD1    C    CR16      0.000     -5.630   -2.566   -1.488
 DRS           HD1    H    H         0.000     -6.305   -2.238   -2.269
 DRS           CG     C    CR6       0.000     -5.740   -2.040   -0.215
 DRS           CB     C    CH2       0.000     -6.796   -1.006    0.083
 DRS           HB     H    H         0.000     -7.252   -1.217    1.053
 DRS           HBA    H    H         0.000     -7.564   -1.033   -0.692
 DRS           CA     C    CH1       0.000     -6.148    0.381    0.114
 DRS           HA     H    H         0.000     -6.331    0.897   -0.839
 DRS           C      C    C         0.000     -6.728    1.187    1.248
 DRS           O      O    OC       -0.500     -7.829    1.765    1.106
 DRS           OXT    O    OC       -0.500     -6.110    1.279    2.332
 DRS           N      N    NH1       0.000     -4.688    0.208    0.320
 DRS           HN     H    H         0.000     -4.300   -0.527    0.893
 DRS           CAU    C    C         0.000     -3.910    1.129   -0.333
 DRS           OAE    O    O         0.000     -4.415    1.987   -1.026
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
 DRS      OAC    n/a    CAS    START
 DRS      CAS    OAC    CAN    .
 DRS      NAP    CAS    CAZ    .
 DRS      HNAP   NAP    .      .
 DRS      CAZ    NAP    CAX    .
 DRS      HAZ    CAZ    .      .
 DRS      CAX    CAZ    CAA    .
 DRS      HAX    CAX    .      .
 DRS      CAB    CAX    HAB    .
 DRS      HABB   CAB    .      .
 DRS      HABA   CAB    .      .
 DRS      HAB    CAB    .      .
 DRS      CAA    CAX    HAA    .
 DRS      HAAB   CAA    .      .
 DRS      HAAA   CAA    .      .
 DRS      HAA    CAA    .      .
 DRS      CAN    CAS    CAL    .
 DRS      HAN    CAN    .      .
 DRS      HANA   CAN    .      .
 DRS      CAL    CAN    CAK    .
 DRS      HAL    CAL    .      .
 DRS      HALA   CAL    .      .
 DRS      CAK    CAL    CAM    .
 DRS      HAK    CAK    .      .
 DRS      HAKA   CAK    .      .
 DRS      CAM    CAK    OH     .
 DRS      HAM    CAM    .      .
 DRS      HAMA   CAM    .      .
 DRS      OH     CAM    CZ     .
 DRS      CZ     OH     CE1    .
 DRS      CE2    CZ     CD2    .
 DRS      HE2    CE2    .      .
 DRS      CD2    CE2    HD2    .
 DRS      HD2    CD2    .      .
 DRS      CE1    CZ     CD1    .
 DRS      HE1    CE1    .      .
 DRS      CD1    CE1    CG     .
 DRS      HD1    CD1    .      .
 DRS      CG     CD1    CB     .
 DRS      CB     CG     CA     .
 DRS      HB     CB     .      .
 DRS      HBA    CB     .      .
 DRS      CA     CB     N      .
 DRS      HA     CA     .      .
 DRS      C      CA     OXT    .
 DRS      O      C      .      .
 DRS      OXT    C      .      .
 DRS      N      CA     CAU    .
 DRS      HN     N      .      .
 DRS      CAU    N      OAE    .
 DRS      OAE    CAU    .      END
 DRS      CAZ    CAU    .    ADD
 DRS      CG     CD2    .    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
 DRS      CAA    CAX       single      1.524    0.020
 DRS      CAB    CAX       single      1.524    0.020
 DRS      CAX    CAZ       single      1.524    0.020
 DRS      CAZ    CAU       single      1.500    0.020
 DRS      CAZ    NAP       single      1.450    0.020
 DRS      OAE    CAU       double      1.220    0.020
 DRS      CAU    N         single      1.330    0.020
 DRS      N      CA        single      1.450    0.020
 DRS      C      CA        single      1.500    0.020
 DRS      CA     CB        single      1.524    0.020
 DRS      OXT    C         deloc       1.250    0.020
 DRS      O      C         deloc       1.250    0.020
 DRS      CB     CG        single      1.511    0.020
 DRS      CG     CD2       double      1.390    0.020
 DRS      CG     CD1       single      1.390    0.020
 DRS      CD2    CE2       single      1.390    0.020
 DRS      CE2    CZ        double      1.390    0.020
 DRS      CD1    CE1       double      1.390    0.020
 DRS      CE1    CZ        single      1.390    0.020
 DRS      CZ     OH        single      1.370    0.020
 DRS      OH     CAM       single      1.426    0.020
 DRS      CAM    CAK       single      1.524    0.020
 DRS      CAK    CAL       single      1.524    0.020
 DRS      CAL    CAN       single      1.524    0.020
 DRS      CAN    CAS       single      1.510    0.020
 DRS      CAS    OAC       double      1.220    0.020
 DRS      NAP    CAS       single      1.330    0.020
 DRS      HAA    CAA       single      1.059    0.020
 DRS      HAAA   CAA       single      1.059    0.020
 DRS      HAAB   CAA       single      1.059    0.020
 DRS      HAX    CAX       single      1.099    0.020
 DRS      HAB    CAB       single      1.059    0.020
 DRS      HABA   CAB       single      1.059    0.020
 DRS      HABB   CAB       single      1.059    0.020
 DRS      HAZ    CAZ       single      1.099    0.020
 DRS      HN     N         single      1.010    0.020
 DRS      HA     CA        single      1.099    0.020
 DRS      HB     CB        single      1.092    0.020
 DRS      HBA    CB        single      1.092    0.020
 DRS      HD2    CD2       single      1.083    0.020
 DRS      HE2    CE2       single      1.083    0.020
 DRS      HD1    CD1       single      1.083    0.020
 DRS      HE1    CE1       single      1.083    0.020
 DRS      HAM    CAM       single      1.092    0.020
 DRS      HAMA   CAM       single      1.092    0.020
 DRS      HAK    CAK       single      1.092    0.020
 DRS      HAKA   CAK       single      1.092    0.020
 DRS      HAL    CAL       single      1.092    0.020
 DRS      HALA   CAL       single      1.092    0.020
 DRS      HAN    CAN       single      1.092    0.020
 DRS      HANA   CAN       single      1.092    0.020
 DRS      HNAP   NAP       single      1.010    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
 DRS      OAC    CAS    NAP     123.000    3.000
 DRS      OAC    CAS    CAN     120.500    3.000
 DRS      NAP    CAS    CAN     116.500    3.000
 DRS      CAS    NAP    HNAP    120.000    3.000
 DRS      CAS    NAP    CAZ     121.500    3.000
 DRS      HNAP   NAP    CAZ     118.500    3.000
 DRS      NAP    CAZ    HAZ     108.550    3.000
 DRS      NAP    CAZ    CAX     110.000    3.000
 DRS      NAP    CAZ    CAU     111.600    3.000
 DRS      HAZ    CAZ    CAX     108.340    3.000
 DRS      HAZ    CAZ    CAU     108.810    3.000
 DRS      CAX    CAZ    CAU     109.470    3.000
 DRS      CAZ    CAX    HAX     108.340    3.000
 DRS      CAZ    CAX    CAB     111.000    3.000
 DRS      CAZ    CAX    CAA     111.000    3.000
 DRS      HAX    CAX    CAB     108.340    3.000
 DRS      HAX    CAX    CAA     108.340    3.000
 DRS      CAB    CAX    CAA     111.000    3.000
 DRS      CAX    CAB    HABB    109.470    3.000
 DRS      CAX    CAB    HABA    109.470    3.000
 DRS      CAX    CAB    HAB     109.470    3.000
 DRS      HABB   CAB    HABA    109.470    3.000
 DRS      HABB   CAB    HAB     109.470    3.000
 DRS      HABA   CAB    HAB     109.470    3.000
 DRS      CAX    CAA    HAAB    109.470    3.000
 DRS      CAX    CAA    HAAA    109.470    3.000
 DRS      CAX    CAA    HAA     109.470    3.000
 DRS      HAAB   CAA    HAAA    109.470    3.000
 DRS      HAAB   CAA    HAA     109.470    3.000
 DRS      HAAA   CAA    HAA     109.470    3.000
 DRS      CAS    CAN    HAN     109.470    3.000
 DRS      CAS    CAN    HANA    109.470    3.000
 DRS      CAS    CAN    CAL     109.470    3.000
 DRS      HAN    CAN    HANA    107.900    3.000
 DRS      HAN    CAN    CAL     109.470    3.000
 DRS      HANA   CAN    CAL     109.470    3.000
 DRS      CAN    CAL    HAL     109.470    3.000
 DRS      CAN    CAL    HALA    109.470    3.000
 DRS      CAN    CAL    CAK     111.000    3.000
 DRS      HAL    CAL    HALA    107.900    3.000
 DRS      HAL    CAL    CAK     109.470    3.000
 DRS      HALA   CAL    CAK     109.470    3.000
 DRS      CAL    CAK    HAK     109.470    3.000
 DRS      CAL    CAK    HAKA    109.470    3.000
 DRS      CAL    CAK    CAM     111.000    3.000
 DRS      HAK    CAK    HAKA    107.900    3.000
 DRS      HAK    CAK    CAM     109.470    3.000
 DRS      HAKA   CAK    CAM     109.470    3.000
 DRS      CAK    CAM    HAM     109.470    3.000
 DRS      CAK    CAM    HAMA    109.470    3.000
 DRS      CAK    CAM    OH      109.470    3.000
 DRS      HAM    CAM    HAMA    107.900    3.000
 DRS      HAM    CAM    OH      109.470    3.000
 DRS      HAMA   CAM    OH      109.470    3.000
 DRS      CAM    OH     CZ      120.000    3.000
 DRS      OH     CZ     CE2     120.000    3.000
 DRS      OH     CZ     CE1     120.000    3.000
 DRS      CE2    CZ     CE1     120.000    3.000
 DRS      CZ     CE2    HE2     120.000    3.000
 DRS      CZ     CE2    CD2     120.000    3.000
 DRS      HE2    CE2    CD2     120.000    3.000
 DRS      CE2    CD2    HD2     120.000    3.000
 DRS      CE2    CD2    CG      120.000    3.000
 DRS      HD2    CD2    CG      120.000    3.000
 DRS      CZ     CE1    HE1     120.000    3.000
 DRS      CZ     CE1    CD1     120.000    3.000
 DRS      HE1    CE1    CD1     120.000    3.000
 DRS      CE1    CD1    HD1     120.000    3.000
 DRS      CE1    CD1    CG      120.000    3.000
 DRS      HD1    CD1    CG      120.000    3.000
 DRS      CD1    CG     CB      120.000    3.000
 DRS      CD1    CG     CD2     120.000    3.000
 DRS      CB     CG     CD2     120.000    3.000
 DRS      CG     CB     HB      109.470    3.000
 DRS      CG     CB     HBA     109.470    3.000
 DRS      CG     CB     CA      109.470    3.000
 DRS      HB     CB     HBA     107.900    3.000
 DRS      HB     CB     CA      109.470    3.000
 DRS      HBA    CB     CA      109.470    3.000
 DRS      CB     CA     HA      108.340    3.000
 DRS      CB     CA     C       109.470    3.000
 DRS      CB     CA     N       110.000    3.000
 DRS      HA     CA     C       108.810    3.000
 DRS      HA     CA     N       108.550    3.000
 DRS      C      CA     N       111.600    3.000
 DRS      CA     C      O       118.500    3.000
 DRS      CA     C      OXT     118.500    3.000
 DRS      O      C      OXT     123.000    3.000
 DRS      CA     N      HN      118.500    3.000
 DRS      CA     N      CAU     121.500    3.000
 DRS      HN     N      CAU     120.000    3.000
 DRS      N      CAU    OAE     123.000    3.000
 DRS      N      CAU    CAZ     116.500    3.000
 DRS      OAE    CAU    CAZ     120.500    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
 DRS      CONST_1  OAC    CAS    NAP    CAZ        0.000    0.000   0
 DRS      var_1    CAS    NAP    CAZ    CAX       77.818   20.000   3
 DRS      var_2    NAP    CAZ    CAU    N         89.880   20.000   3
 DRS      var_3    NAP    CAZ    CAX    CAA      173.826   20.000   3
 DRS      var_4    CAZ    CAX    CAB    HAB      -52.330   20.000   3
 DRS      var_5    CAZ    CAX    CAA    HAA     -179.999   20.000   3
 DRS      var_6    OAC    CAS    CAN    CAL       70.558   20.000   3
 DRS      var_7    CAS    CAN    CAL    CAK       94.536   20.000   3
 DRS      var_8    CAN    CAL    CAK    CAM     -146.964   20.000   3
 DRS      var_9    CAL    CAK    CAM    OH       159.710   20.000   3
 DRS      var_10   CAK    CAM    OH     CZ       -70.346   20.000   1
 DRS      var_11   CAM    OH     CZ     CE1      118.702   20.000   1
 DRS      CONST_2  OH     CZ     CE2    CD2      180.000    0.000   0
 DRS      CONST_3  CZ     CE2    CD2    CG         0.000    0.000   0
 DRS      CONST_4  OH     CZ     CE1    CD1      180.000    0.000   0
 DRS      CONST_5  CZ     CE1    CD1    CG         0.000    0.000   0
 DRS      CONST_6  CE1    CD1    CG     CB       180.000    0.000   0
 DRS      CONST_7  CD1    CG     CD2    CE2        0.000    0.000   0
 DRS      var_12   CD1    CG     CB     CA      -101.635   20.000   2
 DRS      var_13   CG     CB     CA     N        -19.671   20.000   3
 DRS      var_14   CB     CA     C      OXT       98.784   20.000   3
 DRS      var_15   CB     CA     N      CAU      145.129   20.000   3
 DRS      CONST_8  CA     N      CAU    OAE        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
 DRS      chir_01  CAX    CAA    CAB    CAZ       negativ
 DRS      chir_02  CAZ    CAX    CAU    NAP       negativ
 DRS      chir_03  CA     N      C      CB        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
 DRS      plan-1    CAU       0.020
 DRS      plan-1    CAZ       0.020
 DRS      plan-1    OAE       0.020
 DRS      plan-1    N         0.020
 DRS      plan-1    HN        0.020
 DRS      plan-2    N         0.020
 DRS      plan-2    CAU       0.020
 DRS      plan-2    CA        0.020
 DRS      plan-2    HN        0.020
 DRS      plan-3    C         0.020
 DRS      plan-3    CA        0.020
 DRS      plan-3    OXT       0.020
 DRS      plan-3    O         0.020
 DRS      plan-4    CG        0.020
 DRS      plan-4    CB        0.020
 DRS      plan-4    CD2       0.020
 DRS      plan-4    CD1       0.020
 DRS      plan-4    CE2       0.020
 DRS      plan-4    CE1       0.020
 DRS      plan-4    CZ        0.020
 DRS      plan-4    HD2       0.020
 DRS      plan-4    HE2       0.020
 DRS      plan-4    HD1       0.020
 DRS      plan-4    HE1       0.020
 DRS      plan-4    OH        0.020
 DRS      plan-5    CAS       0.020
 DRS      plan-5    CAN       0.020
 DRS      plan-5    OAC       0.020
 DRS      plan-5    NAP       0.020
 DRS      plan-5    HNAP      0.020
 DRS      plan-6    NAP       0.020
 DRS      plan-6    CAZ       0.020
 DRS      plan-6    CAS       0.020
 DRS      plan-6    HNAP      0.020
# ------------------------------------------------------
