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
WZC      WZC '"(13ALPHA,14BETA,17ALPHA)-3-HYDROXY-' non-polymer        53  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WZC
#
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
 WZC           OAE    O    OS        0.000      0.000    0.000    0.000
 WZC           SAZ    S    ST        0.000     -0.995    0.201    0.994
 WZC           OAD    O    OS        0.000     -0.872    1.164    2.032
 WZC           NAC    N    NH2       0.000     -1.216   -1.262    1.737
 WZC           HAC2   H    H         0.000     -1.427   -2.098    1.194
 WZC           HAC1   H    H         0.000     -1.144   -1.351    2.750
 WZC           OAP    O    O2        0.000     -2.283    0.530    0.254
 WZC           CAV    C    CH1       0.000     -3.351    0.952    1.104
 WZC           HAV    H    H         0.000     -3.217    0.545    2.116
 WZC           CAY    C    CT        0.000     -4.691    0.508    0.529
 WZC           CAB    C    CH3       0.000     -4.612    0.486   -0.999
 WZC           HAB3   H    H         0.000     -5.552    0.202   -1.398
 WZC           HAB2   H    H         0.000     -4.357    1.451   -1.355
 WZC           HAB1   H    H         0.000     -3.874   -0.209   -1.306
 WZC           CAX    C    CH1       0.000     -5.665    1.632    0.984
 WZC           HAX    H    H         0.000     -5.873    1.554    2.060
 WZC           CAM    C    CH2       0.000     -4.845    2.890    0.679
 WZC           HAM1   H    H         0.000     -5.190    3.761    1.240
 WZC           HAM2   H    H         0.000     -4.824    3.129   -0.386
 WZC           CAK    C    CH2       0.000     -3.418    2.499    1.152
 WZC           HAK2   H    H         0.000     -3.238    2.841    2.173
 WZC           HAK1   H    H         0.000     -2.658    2.919    0.489
 WZC           CAN    C    CH2       0.000     -5.239   -0.815    1.018
 WZC           HAN1   H    H         0.000     -5.387   -0.788    2.100
 WZC           HAN2   H    H         0.000     -4.554   -1.627    0.765
 WZC           CAL    C    CH2       0.000     -6.593   -1.046    0.319
 WZC           HAL1   H    H         0.000     -7.029   -1.976    0.692
 WZC           HAL2   H    H         0.000     -6.426   -1.130   -0.757
 WZC           CAU    C    CH1       0.000     -7.544    0.109    0.598
 WZC           HAU    H    H         0.000     -7.714    0.146    1.683
 WZC           CAW    C    CH1       0.000     -6.934    1.452    0.177
 WZC           HAW    H    H         0.000     -6.699    1.440   -0.897
 WZC           CAT    C    CR6       0.000     -8.877   -0.087   -0.065
 WZC           CAR    C    CR6       0.000     -9.609    0.973   -0.555
 WZC           CAI    C    CH2       0.000     -9.120    2.398   -0.501
 WZC           HAI1   H    H         0.000     -9.948    3.036   -0.185
 WZC           HAI2   H    H         0.000     -8.796    2.692   -1.502
 WZC           CAJ    C    CH2       0.000     -7.957    2.548    0.477
 WZC           HAJ2   H    H         0.000     -8.315    2.441    1.503
 WZC           HAJ1   H    H         0.000     -7.490    3.527    0.355
 WZC           CAH    C    CR16      0.000     -9.377   -1.378   -0.162
 WZC           HAH    H    H         0.000     -8.795   -2.209    0.216
 WZC           CAS    C    CR6       0.000    -10.613   -1.612   -0.737
 WZC           OAO    O    O2        0.000    -11.097   -2.880   -0.827
 WZC           CAA    C    CH3       0.000    -10.275   -3.927   -0.307
 WZC           HAA3   H    H         0.000     -9.349   -3.938   -0.821
 WZC           HAA2   H    H         0.000    -10.103   -3.762    0.725
 WZC           HAA1   H    H         0.000    -10.762   -4.858   -0.438
 WZC           CAQ    C    CR6       0.000    -11.359   -0.541   -1.222
 WZC           OAF    O    OH1       0.000    -12.579   -0.757   -1.783
 WZC           HAF    H    H         0.000    -12.475   -0.904   -2.733
 WZC           CAG    C    CR16      0.000    -10.853    0.741   -1.129
 WZC           HAG    H    H         0.000    -11.433    1.574   -1.507
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
 WZC      OAE    n/a    SAZ    START
 WZC      SAZ    OAE    OAP    .
 WZC      OAD    SAZ    .      .
 WZC      NAC    SAZ    HAC1   .
 WZC      HAC2   NAC    .      .
 WZC      HAC1   NAC    .      .
 WZC      OAP    SAZ    CAV    .
 WZC      CAV    OAP    CAY    .
 WZC      HAV    CAV    .      .
 WZC      CAY    CAV    CAN    .
 WZC      CAB    CAY    HAB1   .
 WZC      HAB3   CAB    .      .
 WZC      HAB2   CAB    .      .
 WZC      HAB1   CAB    .      .
 WZC      CAX    CAY    CAM    .
 WZC      HAX    CAX    .      .
 WZC      CAM    CAX    CAK    .
 WZC      HAM1   CAM    .      .
 WZC      HAM2   CAM    .      .
 WZC      CAK    CAM    HAK1   .
 WZC      HAK2   CAK    .      .
 WZC      HAK1   CAK    .      .
 WZC      CAN    CAY    CAL    .
 WZC      HAN1   CAN    .      .
 WZC      HAN2   CAN    .      .
 WZC      CAL    CAN    CAU    .
 WZC      HAL1   CAL    .      .
 WZC      HAL2   CAL    .      .
 WZC      CAU    CAL    CAT    .
 WZC      HAU    CAU    .      .
 WZC      CAW    CAU    HAW    .
 WZC      HAW    CAW    .      .
 WZC      CAT    CAU    CAH    .
 WZC      CAR    CAT    CAI    .
 WZC      CAI    CAR    CAJ    .
 WZC      HAI1   CAI    .      .
 WZC      HAI2   CAI    .      .
 WZC      CAJ    CAI    HAJ1   .
 WZC      HAJ2   CAJ    .      .
 WZC      HAJ1   CAJ    .      .
 WZC      CAH    CAT    CAS    .
 WZC      HAH    CAH    .      .
 WZC      CAS    CAH    CAQ    .
 WZC      OAO    CAS    CAA    .
 WZC      CAA    OAO    HAA1   .
 WZC      HAA3   CAA    .      .
 WZC      HAA2   CAA    .      .
 WZC      HAA1   CAA    .      .
 WZC      CAQ    CAS    CAG    .
 WZC      OAF    CAQ    HAF    .
 WZC      HAF    OAF    .      .
 WZC      CAG    CAQ    HAG    .
 WZC      HAG    CAG    .      END
 WZC      CAV    CAK    .    ADD
 WZC      CAX    CAW    .    ADD
 WZC      CAW    CAJ    .    ADD
 WZC      CAR    CAG    .    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
 WZC      OAD    SAZ       double      1.436    0.020
 WZC      SAZ    OAE       double      1.436    0.020
 WZC      NAC    SAZ       single      1.600    0.020
 WZC      OAP    SAZ       single      1.535    0.020
 WZC      CAV    OAP       single      1.426    0.020
 WZC      CAV    CAK       single      1.524    0.020
 WZC      CAY    CAV       single      1.524    0.020
 WZC      CAK    CAM       single      1.524    0.020
 WZC      CAM    CAX       single      1.524    0.020
 WZC      CAX    CAW       single      1.524    0.020
 WZC      CAX    CAY       single      1.524    0.020
 WZC      CAW    CAJ       single      1.524    0.020
 WZC      CAW    CAU       single      1.524    0.020
 WZC      CAJ    CAI       single      1.524    0.020
 WZC      CAI    CAR       single      1.511    0.020
 WZC      CAR    CAG       single      1.390    0.020
 WZC      CAR    CAT       double      1.487    0.020
 WZC      CAG    CAQ       double      1.390    0.020
 WZC      OAF    CAQ       single      1.362    0.020
 WZC      CAQ    CAS       single      1.487    0.020
 WZC      OAO    CAS       single      1.370    0.020
 WZC      CAS    CAH       double      1.390    0.020
 WZC      CAA    OAO       single      1.426    0.020
 WZC      CAH    CAT       single      1.390    0.020
 WZC      CAT    CAU       single      1.480    0.020
 WZC      CAU    CAL       single      1.524    0.020
 WZC      CAL    CAN       single      1.524    0.020
 WZC      CAN    CAY       single      1.524    0.020
 WZC      CAB    CAY       single      1.524    0.020
 WZC      HAC1   NAC       single      1.010    0.020
 WZC      HAC2   NAC       single      1.010    0.020
 WZC      HAV    CAV       single      1.099    0.020
 WZC      HAK1   CAK       single      1.092    0.020
 WZC      HAK2   CAK       single      1.092    0.020
 WZC      HAM1   CAM       single      1.092    0.020
 WZC      HAM2   CAM       single      1.092    0.020
 WZC      HAX    CAX       single      1.099    0.020
 WZC      HAW    CAW       single      1.099    0.020
 WZC      HAJ1   CAJ       single      1.092    0.020
 WZC      HAJ2   CAJ       single      1.092    0.020
 WZC      HAU    CAU       single      1.099    0.020
 WZC      HAI1   CAI       single      1.092    0.020
 WZC      HAI2   CAI       single      1.092    0.020
 WZC      HAG    CAG       single      1.083    0.020
 WZC      HAF    OAF       single      0.967    0.020
 WZC      HAH    CAH       single      1.083    0.020
 WZC      HAA1   CAA       single      1.059    0.020
 WZC      HAA2   CAA       single      1.059    0.020
 WZC      HAA3   CAA       single      1.059    0.020
 WZC      HAL1   CAL       single      1.092    0.020
 WZC      HAL2   CAL       single      1.092    0.020
 WZC      HAN1   CAN       single      1.092    0.020
 WZC      HAN2   CAN       single      1.092    0.020
 WZC      HAB1   CAB       single      1.059    0.020
 WZC      HAB2   CAB       single      1.059    0.020
 WZC      HAB3   CAB       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
 WZC      OAE    SAZ    OAD     109.500    3.000
 WZC      OAE    SAZ    NAC     109.500    3.000
 WZC      OAE    SAZ    OAP     109.500    3.000
 WZC      OAD    SAZ    NAC     109.500    3.000
 WZC      OAD    SAZ    OAP     109.500    3.000
 WZC      NAC    SAZ    OAP     109.500    3.000
 WZC      SAZ    NAC    HAC2    120.000    3.000
 WZC      SAZ    NAC    HAC1    120.000    3.000
 WZC      HAC2   NAC    HAC1    120.000    3.000
 WZC      SAZ    OAP    CAV     120.000    3.000
 WZC      OAP    CAV    HAV     109.470    3.000
 WZC      OAP    CAV    CAY     109.470    3.000
 WZC      OAP    CAV    CAK     109.470    3.000
 WZC      HAV    CAV    CAY     108.340    3.000
 WZC      HAV    CAV    CAK     108.340    3.000
 WZC      CAY    CAV    CAK     111.000    3.000
 WZC      CAV    CAY    CAX     111.000    3.000
 WZC      CAV    CAY    CAB     111.000    3.000
 WZC      CAV    CAY    CAN     111.000    3.000
 WZC      CAX    CAY    CAB     111.000    3.000
 WZC      CAX    CAY    CAN     111.000    3.000
 WZC      CAB    CAY    CAN     111.000    3.000
 WZC      CAY    CAX    HAX     108.340    3.000
 WZC      CAY    CAX    CAM     111.000    3.000
 WZC      CAY    CAX    CAW     111.000    3.000
 WZC      HAX    CAX    CAM     108.340    3.000
 WZC      HAX    CAX    CAW     108.340    3.000
 WZC      CAM    CAX    CAW     111.000    3.000
 WZC      CAX    CAM    HAM1    109.470    3.000
 WZC      CAX    CAM    HAM2    109.470    3.000
 WZC      CAX    CAM    CAK     111.000    3.000
 WZC      HAM1   CAM    HAM2    107.900    3.000
 WZC      HAM1   CAM    CAK     109.470    3.000
 WZC      HAM2   CAM    CAK     109.470    3.000
 WZC      CAM    CAK    HAK2    109.470    3.000
 WZC      CAM    CAK    HAK1    109.470    3.000
 WZC      CAM    CAK    CAV     111.000    3.000
 WZC      HAK2   CAK    HAK1    107.900    3.000
 WZC      HAK2   CAK    CAV     109.470    3.000
 WZC      HAK1   CAK    CAV     109.470    3.000
 WZC      CAY    CAB    HAB3    109.470    3.000
 WZC      CAY    CAB    HAB2    109.470    3.000
 WZC      CAY    CAB    HAB1    109.470    3.000
 WZC      HAB3   CAB    HAB2    109.470    3.000
 WZC      HAB3   CAB    HAB1    109.470    3.000
 WZC      HAB2   CAB    HAB1    109.470    3.000
 WZC      CAY    CAN    HAN1    109.470    3.000
 WZC      CAY    CAN    HAN2    109.470    3.000
 WZC      CAY    CAN    CAL     111.000    3.000
 WZC      HAN1   CAN    HAN2    107.900    3.000
 WZC      HAN1   CAN    CAL     109.470    3.000
 WZC      HAN2   CAN    CAL     109.470    3.000
 WZC      CAN    CAL    HAL1    109.470    3.000
 WZC      CAN    CAL    HAL2    109.470    3.000
 WZC      CAN    CAL    CAU     111.000    3.000
 WZC      HAL1   CAL    HAL2    107.900    3.000
 WZC      HAL1   CAL    CAU     109.470    3.000
 WZC      HAL2   CAL    CAU     109.470    3.000
 WZC      CAL    CAU    HAU     108.340    3.000
 WZC      CAL    CAU    CAW     111.000    3.000
 WZC      CAL    CAU    CAT     109.470    3.000
 WZC      HAU    CAU    CAW     108.340    3.000
 WZC      HAU    CAU    CAT     109.470    3.000
 WZC      CAW    CAU    CAT     109.470    3.000
 WZC      CAU    CAW    HAW     108.340    3.000
 WZC      CAU    CAW    CAX     111.000    3.000
 WZC      CAU    CAW    CAJ     111.000    3.000
 WZC      CAX    CAW    CAJ     111.000    3.000
 WZC      HAW    CAW    CAX     108.340    3.000
 WZC      HAW    CAW    CAJ     108.340    3.000
 WZC      CAU    CAT    CAR     120.000    3.000
 WZC      CAU    CAT    CAH     120.000    3.000
 WZC      CAR    CAT    CAH     120.000    3.000
 WZC      CAT    CAR    CAI     120.000    3.000
 WZC      CAT    CAR    CAG     120.000    3.000
 WZC      CAI    CAR    CAG     120.000    3.000
 WZC      CAR    CAI    HAI1    109.470    3.000
 WZC      CAR    CAI    HAI2    109.470    3.000
 WZC      CAR    CAI    CAJ     109.470    3.000
 WZC      HAI1   CAI    HAI2    107.900    3.000
 WZC      HAI1   CAI    CAJ     109.470    3.000
 WZC      HAI2   CAI    CAJ     109.470    3.000
 WZC      CAI    CAJ    HAJ2    109.470    3.000
 WZC      CAI    CAJ    HAJ1    109.470    3.000
 WZC      CAI    CAJ    CAW     111.000    3.000
 WZC      HAJ2   CAJ    HAJ1    107.900    3.000
 WZC      HAJ2   CAJ    CAW     109.470    3.000
 WZC      HAJ1   CAJ    CAW     109.470    3.000
 WZC      CAT    CAH    HAH     120.000    3.000
 WZC      CAT    CAH    CAS     120.000    3.000
 WZC      HAH    CAH    CAS     120.000    3.000
 WZC      CAH    CAS    OAO     120.000    3.000
 WZC      CAH    CAS    CAQ     120.000    3.000
 WZC      OAO    CAS    CAQ     120.000    3.000
 WZC      CAS    OAO    CAA     120.000    3.000
 WZC      OAO    CAA    HAA3    109.470    3.000
 WZC      OAO    CAA    HAA2    109.470    3.000
 WZC      OAO    CAA    HAA1    109.470    3.000
 WZC      HAA3   CAA    HAA2    109.470    3.000
 WZC      HAA3   CAA    HAA1    109.470    3.000
 WZC      HAA2   CAA    HAA1    109.470    3.000
 WZC      CAS    CAQ    OAF     120.000    3.000
 WZC      CAS    CAQ    CAG     120.000    3.000
 WZC      OAF    CAQ    CAG     120.000    3.000
 WZC      CAQ    OAF    HAF     109.470    3.000
 WZC      CAQ    CAG    HAG     120.000    3.000
 WZC      CAQ    CAG    CAR     120.000    3.000
 WZC      HAG    CAG    CAR     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
 WZC      var_1    OAE    SAZ    NAC    HAC1     126.431   20.000   1
 WZC      var_2    OAE    SAZ    OAP    CAV     -171.448   20.000   1
 WZC      var_3    SAZ    OAP    CAV    CAY     -147.672   20.000   1
 WZC      var_4    OAP    CAV    CAK    CAM      120.000   20.000   3
 WZC      var_5    OAP    CAV    CAY    CAN       90.000   20.000   1
 WZC      var_6    CAV    CAY    CAX    CAM       30.000   20.000   1
 WZC      var_7    CAY    CAX    CAW    CAU       60.000   20.000   3
 WZC      var_8    CAY    CAX    CAM    CAK      -30.000   20.000   3
 WZC      var_9    CAX    CAM    CAK    CAV       30.000   20.000   3
 WZC      var_10   CAV    CAY    CAB    HAB1      61.438   20.000   1
 WZC      var_11   CAV    CAY    CAN    CAL      180.000   20.000   1
 WZC      var_12   CAY    CAN    CAL    CAU      -60.000   20.000   3
 WZC      var_13   CAN    CAL    CAU    CAT      180.000   20.000   3
 WZC      var_14   CAL    CAU    CAW    CAX      -60.000   20.000   3
 WZC      var_15   CAU    CAW    CAJ    CAI      -60.000   20.000   3
 WZC      var_16   CAL    CAU    CAT    CAH       30.000   20.000   1
 WZC      CONST_1  CAU    CAT    CAR    CAI        0.000    0.000   0
 WZC      CONST_2  CAT    CAR    CAG    CAQ        0.000    0.000   0
 WZC      var_17   CAT    CAR    CAI    CAJ      -30.000   20.000   2
 WZC      var_18   CAR    CAI    CAJ    CAW       60.000   20.000   3
 WZC      CONST_3  CAU    CAT    CAH    CAS      180.000    0.000   0
 WZC      CONST_4  CAT    CAH    CAS    CAQ        0.000    0.000   0
 WZC      var_19   CAH    CAS    OAO    CAA        0.001   20.000   1
 WZC      var_20   CAS    OAO    CAA    HAA1    -179.969   20.000   1
 WZC      CONST_5  CAH    CAS    CAQ    CAG        0.000    0.000   0
 WZC      var_21   CAS    CAQ    OAF    HAF      -90.034   20.000   1
 WZC      CONST_6  CAS    CAQ    CAG    CAR        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
 WZC      chir_01  SAZ    OAD    OAE    NAC       negativ
 WZC      chir_02  CAV    OAP    CAK    CAY       negativ
 WZC      chir_03  CAX    CAM    CAW    CAY       negativ
 WZC      chir_04  CAW    CAX    CAJ    CAU       positiv
 WZC      chir_05  CAU    CAW    CAT    CAL       negativ
 WZC      chir_06  CAY    CAV    CAX    CAN       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
 WZC      plan-1    NAC       0.020
 WZC      plan-1    SAZ       0.020
 WZC      plan-1    HAC1      0.020
 WZC      plan-1    HAC2      0.020
 WZC      plan-2    CAR       0.020
 WZC      plan-2    CAI       0.020
 WZC      plan-2    CAG       0.020
 WZC      plan-2    CAT       0.020
 WZC      plan-2    CAQ       0.020
 WZC      plan-2    CAS       0.020
 WZC      plan-2    CAH       0.020
 WZC      plan-2    HAG       0.020
 WZC      plan-2    OAF       0.020
 WZC      plan-2    OAO       0.020
 WZC      plan-2    HAH       0.020
 WZC      plan-2    CAU       0.020
# ------------------------------------------------------
