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
SDT      SDT '3,4-dihydroxy-9,10-secoandrosta-1(10' non-polymer        47  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SDT
#
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
 SDT           OAC    O    O         0.000      0.000    0.000    0.000
 SDT           CAO    C    C         0.000     -0.914   -0.422    0.667
 SDT           CAJ    C    CH2       0.000     -0.650   -1.434    1.756
 SDT           HAJ    H    H         0.000     -0.730   -0.941    2.728
 SDT           HAJA   H    H         0.000      0.358   -1.835    1.634
 SDT           CAN    C    CH2       0.000     -1.675   -2.580    1.675
 SDT           HAN    H    H         0.000     -1.592   -3.227    2.551
 SDT           HANA   H    H         0.000     -1.514   -3.171    0.771
 SDT           CAW    C    CT        0.000     -3.057   -1.955    1.634
 SDT           CAB    C    CH3       0.000     -3.209   -0.983    2.806
 SDT           HABB   H    H         0.000     -2.406   -0.293    2.800
 SDT           HABA   H    H         0.000     -4.125   -0.459    2.714
 SDT           HAB    H    H         0.000     -3.203   -1.524    3.717
 SDT           CAP    C    C         0.000     -4.213   -2.913    1.618
 SDT           OAD    O    O         0.000     -4.268   -3.996    2.150
 SDT           CAU    C    CH1       0.000     -2.330    0.059    0.402
 SDT           HAU    H    H         0.000     -2.675    0.681    1.240
 SDT           CAV    C    CH1       0.000     -3.199   -1.186    0.290
 SDT           HAV    H    H         0.000     -2.893   -1.811   -0.561
 SDT           CAL    C    CH2       0.000     -4.710   -0.910    0.265
 SDT           HAL    H    H         0.000     -5.087   -0.718   -0.742
 SDT           HALA   H    H         0.000     -5.000   -0.088    0.923
 SDT           CAI    C    CH2       0.000     -5.308   -2.239    0.799
 SDT           HAIA   H    H         0.000     -5.602   -2.892   -0.025
 SDT           HAI    H    H         0.000     -6.174   -2.047    1.436
 SDT           CAM    C    CH2       0.000     -2.389    0.860   -0.899
 SDT           HAM    H    H         0.000     -3.430    1.082   -1.142
 SDT           HAMA   H    H         0.000     -1.944    0.275   -1.706
 SDT           CAK    C    CH2       0.000     -1.613    2.169   -0.728
 SDT           HAK    H    H         0.000     -0.573    1.946   -0.484
 SDT           HAKA   H    H         0.000     -2.059    2.753    0.080
 SDT           CAT    C    CR6       0.000     -1.672    2.957   -2.012
 SDT           CAQ    C    CR6       0.000     -0.696    2.781   -2.976
 SDT           CAA    C    CH3       0.000      0.424    1.800   -2.743
 SDT           HAAB   H    H         0.000      1.293    2.128   -3.251
 SDT           HAAA   H    H         0.000      0.625    1.734   -1.705
 SDT           HAA    H    H         0.000      0.140    0.847   -3.108
 SDT           CAG    C    CR16      0.000     -0.749    3.500   -4.156
 SDT           HAG    H    H         0.000      0.011    3.353   -4.913
 SDT           CAH    C    CR16      0.000     -1.772    4.405   -4.372
 SDT           HAH    H    H         0.000     -1.809    4.969   -5.295
 SDT           CAR    C    CR6       0.000     -2.748    4.590   -3.408
 SDT           OAE    O    OH1       0.000     -3.754    5.481   -3.619
 SDT           HOAE   H    H         0.000     -3.489    6.350   -3.287
 SDT           CAS    C    CR6       0.000     -2.698    3.864   -2.221
 SDT           OAF    O    OH1       0.000     -3.654    4.042   -1.272
 SDT           HOAF   H    H         0.000     -3.378    4.742   -0.665
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
 SDT      OAC    n/a    CAO    START
 SDT      CAO    OAC    CAU    .
 SDT      CAJ    CAO    CAN    .
 SDT      HAJ    CAJ    .      .
 SDT      HAJA   CAJ    .      .
 SDT      CAN    CAJ    CAW    .
 SDT      HAN    CAN    .      .
 SDT      HANA   CAN    .      .
 SDT      CAW    CAN    CAP    .
 SDT      CAB    CAW    HAB    .
 SDT      HABB   CAB    .      .
 SDT      HABA   CAB    .      .
 SDT      HAB    CAB    .      .
 SDT      CAP    CAW    OAD    .
 SDT      OAD    CAP    .      .
 SDT      CAU    CAO    CAM    .
 SDT      HAU    CAU    .      .
 SDT      CAV    CAU    CAL    .
 SDT      HAV    CAV    .      .
 SDT      CAL    CAV    CAI    .
 SDT      HAL    CAL    .      .
 SDT      HALA   CAL    .      .
 SDT      CAI    CAL    HAI    .
 SDT      HAIA   CAI    .      .
 SDT      HAI    CAI    .      .
 SDT      CAM    CAU    CAK    .
 SDT      HAM    CAM    .      .
 SDT      HAMA   CAM    .      .
 SDT      CAK    CAM    CAT    .
 SDT      HAK    CAK    .      .
 SDT      HAKA   CAK    .      .
 SDT      CAT    CAK    CAQ    .
 SDT      CAQ    CAT    CAG    .
 SDT      CAA    CAQ    HAA    .
 SDT      HAAB   CAA    .      .
 SDT      HAAA   CAA    .      .
 SDT      HAA    CAA    .      .
 SDT      CAG    CAQ    CAH    .
 SDT      HAG    CAG    .      .
 SDT      CAH    CAG    CAR    .
 SDT      HAH    CAH    .      .
 SDT      CAR    CAH    CAS    .
 SDT      OAE    CAR    HOAE   .
 SDT      HOAE   OAE    .      .
 SDT      CAS    CAR    OAF    .
 SDT      OAF    CAS    HOAF   .
 SDT      HOAF   OAF    .      END
 SDT      CAP    CAI    .    ADD
 SDT      CAV    CAW    .    ADD
 SDT      CAT    CAS    .    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
 SDT      OAD    CAP       double      1.220    0.020
 SDT      CAP    CAI       single      1.510    0.020
 SDT      CAP    CAW       single      1.507    0.020
 SDT      CAI    CAL       single      1.524    0.020
 SDT      CAL    CAV       single      1.524    0.020
 SDT      CAV    CAW       single      1.524    0.020
 SDT      CAV    CAU       single      1.524    0.020
 SDT      CAB    CAW       single      1.524    0.020
 SDT      CAW    CAN       single      1.524    0.020
 SDT      CAN    CAJ       single      1.524    0.020
 SDT      CAJ    CAO       single      1.510    0.020
 SDT      CAU    CAO       single      1.500    0.020
 SDT      CAM    CAU       single      1.524    0.020
 SDT      CAO    OAC       double      1.220    0.020
 SDT      CAK    CAM       single      1.524    0.020
 SDT      CAT    CAK       single      1.511    0.020
 SDT      CAT    CAS       double      1.487    0.020
 SDT      CAQ    CAT       single      1.487    0.020
 SDT      OAF    CAS       single      1.362    0.020
 SDT      CAS    CAR       single      1.487    0.020
 SDT      OAE    CAR       single      1.362    0.020
 SDT      CAR    CAH       double      1.390    0.020
 SDT      CAH    CAG       single      1.390    0.020
 SDT      CAG    CAQ       double      1.390    0.020
 SDT      CAA    CAQ       single      1.506    0.020
 SDT      HAI    CAI       single      1.092    0.020
 SDT      HAIA   CAI       single      1.092    0.020
 SDT      HAL    CAL       single      1.092    0.020
 SDT      HALA   CAL       single      1.092    0.020
 SDT      HAV    CAV       single      1.099    0.020
 SDT      HAB    CAB       single      1.059    0.020
 SDT      HABA   CAB       single      1.059    0.020
 SDT      HABB   CAB       single      1.059    0.020
 SDT      HAN    CAN       single      1.092    0.020
 SDT      HANA   CAN       single      1.092    0.020
 SDT      HAJ    CAJ       single      1.092    0.020
 SDT      HAJA   CAJ       single      1.092    0.020
 SDT      HAU    CAU       single      1.099    0.020
 SDT      HAM    CAM       single      1.092    0.020
 SDT      HAMA   CAM       single      1.092    0.020
 SDT      HAK    CAK       single      1.092    0.020
 SDT      HAKA   CAK       single      1.092    0.020
 SDT      HOAF   OAF       single      0.967    0.020
 SDT      HOAE   OAE       single      0.967    0.020
 SDT      HAH    CAH       single      1.083    0.020
 SDT      HAG    CAG       single      1.083    0.020
 SDT      HAA    CAA       single      1.059    0.020
 SDT      HAAA   CAA       single      1.059    0.020
 SDT      HAAB   CAA       single      1.059    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
 SDT      OAC    CAO    CAJ     120.500    3.000
 SDT      OAC    CAO    CAU     120.500    3.000
 SDT      CAJ    CAO    CAU     120.000    3.000
 SDT      CAO    CAJ    HAJ     109.470    3.000
 SDT      CAO    CAJ    HAJA    109.470    3.000
 SDT      CAO    CAJ    CAN     109.470    3.000
 SDT      HAJ    CAJ    HAJA    107.900    3.000
 SDT      HAJ    CAJ    CAN     109.470    3.000
 SDT      HAJA   CAJ    CAN     109.470    3.000
 SDT      CAJ    CAN    HAN     109.470    3.000
 SDT      CAJ    CAN    HANA    109.470    3.000
 SDT      CAJ    CAN    CAW     111.000    3.000
 SDT      HAN    CAN    HANA    107.900    3.000
 SDT      HAN    CAN    CAW     109.470    3.000
 SDT      HANA   CAN    CAW     109.470    3.000
 SDT      CAN    CAW    CAB     111.000    3.000
 SDT      CAN    CAW    CAP     109.470    3.000
 SDT      CAN    CAW    CAV     111.000    3.000
 SDT      CAB    CAW    CAP     109.470    3.000
 SDT      CAB    CAW    CAV     111.000    3.000
 SDT      CAP    CAW    CAV     109.470    3.000
 SDT      CAW    CAB    HABB    109.470    3.000
 SDT      CAW    CAB    HABA    109.470    3.000
 SDT      CAW    CAB    HAB     109.470    3.000
 SDT      HABB   CAB    HABA    109.470    3.000
 SDT      HABB   CAB    HAB     109.470    3.000
 SDT      HABA   CAB    HAB     109.470    3.000
 SDT      CAW    CAP    OAD     120.500    3.000
 SDT      CAW    CAP    CAI     120.000    3.000
 SDT      OAD    CAP    CAI     120.500    3.000
 SDT      CAO    CAU    HAU     108.810    3.000
 SDT      CAO    CAU    CAV     109.470    3.000
 SDT      CAO    CAU    CAM     109.470    3.000
 SDT      HAU    CAU    CAV     108.340    3.000
 SDT      HAU    CAU    CAM     108.340    3.000
 SDT      CAV    CAU    CAM     111.000    3.000
 SDT      CAU    CAV    HAV     108.340    3.000
 SDT      CAU    CAV    CAL     111.000    3.000
 SDT      CAU    CAV    CAW     111.000    3.000
 SDT      HAV    CAV    CAL     108.340    3.000
 SDT      HAV    CAV    CAW     108.340    3.000
 SDT      CAL    CAV    CAW     111.000    3.000
 SDT      CAV    CAL    HAL     109.470    3.000
 SDT      CAV    CAL    HALA    109.470    3.000
 SDT      CAV    CAL    CAI     111.000    3.000
 SDT      HAL    CAL    HALA    107.900    3.000
 SDT      HAL    CAL    CAI     109.470    3.000
 SDT      HALA   CAL    CAI     109.470    3.000
 SDT      CAL    CAI    HAIA    109.470    3.000
 SDT      CAL    CAI    HAI     109.470    3.000
 SDT      CAL    CAI    CAP     109.470    3.000
 SDT      HAIA   CAI    HAI     107.900    3.000
 SDT      HAIA   CAI    CAP     109.470    3.000
 SDT      HAI    CAI    CAP     109.470    3.000
 SDT      CAU    CAM    HAM     109.470    3.000
 SDT      CAU    CAM    HAMA    109.470    3.000
 SDT      CAU    CAM    CAK     111.000    3.000
 SDT      HAM    CAM    HAMA    107.900    3.000
 SDT      HAM    CAM    CAK     109.470    3.000
 SDT      HAMA   CAM    CAK     109.470    3.000
 SDT      CAM    CAK    HAK     109.470    3.000
 SDT      CAM    CAK    HAKA    109.470    3.000
 SDT      CAM    CAK    CAT     109.470    3.000
 SDT      HAK    CAK    HAKA    107.900    3.000
 SDT      HAK    CAK    CAT     109.470    3.000
 SDT      HAKA   CAK    CAT     109.470    3.000
 SDT      CAK    CAT    CAQ     120.000    3.000
 SDT      CAK    CAT    CAS     120.000    3.000
 SDT      CAQ    CAT    CAS     120.000    3.000
 SDT      CAT    CAQ    CAA     120.000    3.000
 SDT      CAT    CAQ    CAG     120.000    3.000
 SDT      CAA    CAQ    CAG     120.000    3.000
 SDT      CAQ    CAA    HAAB    109.470    3.000
 SDT      CAQ    CAA    HAAA    109.470    3.000
 SDT      CAQ    CAA    HAA     109.470    3.000
 SDT      HAAB   CAA    HAAA    109.470    3.000
 SDT      HAAB   CAA    HAA     109.470    3.000
 SDT      HAAA   CAA    HAA     109.470    3.000
 SDT      CAQ    CAG    HAG     120.000    3.000
 SDT      CAQ    CAG    CAH     120.000    3.000
 SDT      HAG    CAG    CAH     120.000    3.000
 SDT      CAG    CAH    HAH     120.000    3.000
 SDT      CAG    CAH    CAR     120.000    3.000
 SDT      HAH    CAH    CAR     120.000    3.000
 SDT      CAH    CAR    OAE     120.000    3.000
 SDT      CAH    CAR    CAS     120.000    3.000
 SDT      OAE    CAR    CAS     120.000    3.000
 SDT      CAR    OAE    HOAE    109.470    3.000
 SDT      CAR    CAS    OAF     120.000    3.000
 SDT      CAR    CAS    CAT     120.000    3.000
 SDT      OAF    CAS    CAT     120.000    3.000
 SDT      CAS    OAF    HOAF    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
 SDT      var_1    OAC    CAO    CAJ    CAN     -120.000   20.000   3
 SDT      var_2    CAO    CAJ    CAN    CAW      -60.000   20.000   3
 SDT      var_3    CAJ    CAN    CAW    CAP      180.000   20.000   1
 SDT      var_4    CAN    CAW    CAB    HAB      -66.857   20.000   1
 SDT      var_5    CAN    CAW    CAP    OAD       30.000   20.000   1
 SDT      var_6    CAW    CAP    CAI    CAL        0.000   20.000   3
 SDT      var_7    OAC    CAO    CAU    CAM        0.000   20.000   3
 SDT      var_8    CAO    CAU    CAV    CAL      180.000   20.000   3
 SDT      var_9    CAU    CAV    CAW    CAN      -60.000   20.000   1
 SDT      var_10   CAU    CAV    CAL    CAI     -150.000   20.000   3
 SDT      var_11   CAV    CAL    CAI    CAP       30.000   20.000   3
 SDT      var_12   CAO    CAU    CAM    CAK      -67.508   20.000   3
 SDT      var_13   CAU    CAM    CAK    CAT      179.975   20.000   3
 SDT      var_14   CAM    CAK    CAT    CAQ      -90.315   20.000   2
 SDT      CONST_1  CAK    CAT    CAS    CAR      180.000    0.000   0
 SDT      CONST_2  CAK    CAT    CAQ    CAG      180.000    0.000   0
 SDT      var_15   CAT    CAQ    CAA    HAA       89.992   20.000   1
 SDT      CONST_3  CAT    CAQ    CAG    CAH        0.000    0.000   0
 SDT      CONST_4  CAQ    CAG    CAH    CAR        0.000    0.000   0
 SDT      CONST_5  CAG    CAH    CAR    CAS        0.000    0.000   0
 SDT      var_16   CAH    CAR    OAE    HOAE     -89.980   20.000   1
 SDT      CONST_6  CAH    CAR    CAS    OAF      180.000    0.000   0
 SDT      var_17   CAR    CAS    OAF    HOAF     -90.034   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
 SDT      chir_01  CAV    CAL    CAW    CAU       positiv
 SDT      chir_02  CAW    CAP    CAV    CAB       negativ
 SDT      chir_03  CAU    CAV    CAO    CAM       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
 SDT      plan-1    CAP       0.020
 SDT      plan-1    OAD       0.020
 SDT      plan-1    CAI       0.020
 SDT      plan-1    CAW       0.020
 SDT      plan-2    CAO       0.020
 SDT      plan-2    CAJ       0.020
 SDT      plan-2    CAU       0.020
 SDT      plan-2    OAC       0.020
 SDT      plan-3    CAT       0.020
 SDT      plan-3    CAK       0.020
 SDT      plan-3    CAS       0.020
 SDT      plan-3    CAQ       0.020
 SDT      plan-3    CAR       0.020
 SDT      plan-3    CAH       0.020
 SDT      plan-3    CAG       0.020
 SDT      plan-3    OAF       0.020
 SDT      plan-3    OAE       0.020
 SDT      plan-3    HAH       0.020
 SDT      plan-3    HAG       0.020
 SDT      plan-3    CAA       0.020
# ------------------------------------------------------
