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
HE7      HE7 '"4-{[(14beta,17alpha)-3-hydroxyestra' non-polymer        54  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HE7
#
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
 HE7           OAE    O    O        -0.500      0.000    0.000    0.000
 HE7           CAV    C    C         0.000     -0.716   -0.440   -0.926
 HE7           CAK    C    CH2       0.000     -0.121   -1.341   -1.978
 HE7           HAK1   H    H         0.000     -0.233   -0.877   -2.960
 HE7           HAK2   H    H         0.000     -0.640   -2.302   -1.970
 HE7           CAI    C    CH2       0.000      1.364   -1.559   -1.680
 HE7           HAI1   H    H         0.000      1.474   -2.022   -0.697
 HE7           HAI2   H    H         0.000      1.881   -0.597   -1.688
 HE7           CAR    C    C         0.000      1.959   -2.460   -2.731
 HE7           OAC    O    OC       -0.500      3.172   -2.764   -2.680
 HE7           OAB    O    OC       -0.500      1.243   -2.899   -3.658
 HE7           OAQ    O    O2       -0.500     -1.927   -0.131   -0.980
 HE7           CAW    C    CH1       0.000     -2.521    0.764    0.061
 HE7           HAW    H    H         0.000     -1.948    0.678    0.995
 HE7           CAM    C    CH2       0.000     -2.532    2.242   -0.414
 HE7           HAM1   H    H         0.000     -2.562    2.302   -1.504
 HE7           HAM2   H    H         0.000     -1.655    2.778   -0.045
 HE7           CAO    C    CH2       0.000     -3.814    2.881    0.175
 HE7           HAO1   H    H         0.000     -4.512    3.176   -0.612
 HE7           HAO2   H    H         0.000     -3.580    3.748    0.796
 HE7           CAZ    C    CH1       0.000     -4.448    1.794    1.036
 HE7           HAZ    H    H         0.000     -4.032    1.833    2.053
 HE7           CAY    C    CH1       0.000     -5.959    1.763    1.099
 HE7           HAY    H    H         0.000     -6.375    1.606    0.094
 HE7           CAL    C    CH2       0.000     -6.531    3.045    1.706
 HE7           HAL1   H    H         0.000     -6.136    3.917    1.180
 HE7           HAL2   H    H         0.000     -6.267    3.109    2.764
 HE7           CAJ    C    CH2       0.000     -8.052    3.006    1.561
 HE7           HAJ1   H    H         0.000     -8.304    3.157    0.509
 HE7           HAJ2   H    H         0.000     -8.478    3.816    2.156
 HE7           CAT    C    CR6       0.000     -8.613    1.688    2.029
 HE7           CAH    C    CR16      0.000     -9.980    1.616    2.259
 HE7           HAH    H    H         0.000    -10.597    2.493    2.106
 HE7           CAS    C    CR6       0.000    -10.562    0.435    2.682
 HE7           OAD    O    OH1       0.000    -11.902    0.374    2.905
 HE7           HOAD   H    H         0.000    -12.352    0.116    2.090
 HE7           CAF    C    CR16      0.000     -9.772   -0.690    2.876
 HE7           HAF    H    H         0.000    -10.220   -1.620    3.203
 HE7           CAG    C    CR16      0.000     -8.414   -0.616    2.651
 HE7           HAG    H    H         0.000     -7.797   -1.493    2.803
 HE7           CAU    C    CR6       0.000     -7.829    0.571    2.232
 HE7           CAX    C    CH1       0.000     -6.345    0.595    2.016
 HE7           HAX    H    H         0.000     -5.869    0.767    2.992
 HE7           CAN    C    CH2       0.000     -5.824   -0.728    1.478
 HE7           HAN1   H    H         0.000     -6.311   -0.938    0.524
 HE7           HAN2   H    H         0.000     -6.068   -1.519    2.191
 HE7           CAP    C    CH2       0.000     -4.297   -0.670    1.276
 HE7           HAP1   H    H         0.000     -3.937   -1.603    0.837
 HE7           HAP2   H    H         0.000     -3.794   -0.500    2.229
 HE7           CBA    C    CT        0.000     -4.002    0.481    0.334
 HE7           CAA    C    CH3       0.000     -4.755    0.309   -0.987
 HE7           HAA3   H    H         0.000     -5.782    0.138   -0.790
 HE7           HAA2   H    H         0.000     -4.650    1.186   -1.571
 HE7           HAA1   H    H         0.000     -4.356   -0.517   -1.517
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
 HE7      OAE    n/a    CAV    START
 HE7      CAV    OAE    OAQ    .
 HE7      CAK    CAV    CAI    .
 HE7      HAK1   CAK    .      .
 HE7      HAK2   CAK    .      .
 HE7      CAI    CAK    CAR    .
 HE7      HAI1   CAI    .      .
 HE7      HAI2   CAI    .      .
 HE7      CAR    CAI    OAB    .
 HE7      OAC    CAR    .      .
 HE7      OAB    CAR    .      .
 HE7      OAQ    CAV    CAW    .
 HE7      CAW    OAQ    CAM    .
 HE7      HAW    CAW    .      .
 HE7      CAM    CAW    CAO    .
 HE7      HAM1   CAM    .      .
 HE7      HAM2   CAM    .      .
 HE7      CAO    CAM    CAZ    .
 HE7      HAO1   CAO    .      .
 HE7      HAO2   CAO    .      .
 HE7      CAZ    CAO    CAY    .
 HE7      HAZ    CAZ    .      .
 HE7      CAY    CAZ    CAL    .
 HE7      HAY    CAY    .      .
 HE7      CAL    CAY    CAJ    .
 HE7      HAL1   CAL    .      .
 HE7      HAL2   CAL    .      .
 HE7      CAJ    CAL    CAT    .
 HE7      HAJ1   CAJ    .      .
 HE7      HAJ2   CAJ    .      .
 HE7      CAT    CAJ    CAH    .
 HE7      CAH    CAT    CAS    .
 HE7      HAH    CAH    .      .
 HE7      CAS    CAH    CAF    .
 HE7      OAD    CAS    HOAD   .
 HE7      HOAD   OAD    .      .
 HE7      CAF    CAS    CAG    .
 HE7      HAF    CAF    .      .
 HE7      CAG    CAF    CAU    .
 HE7      HAG    CAG    .      .
 HE7      CAU    CAG    CAX    .
 HE7      CAX    CAU    CAN    .
 HE7      HAX    CAX    .      .
 HE7      CAN    CAX    CAP    .
 HE7      HAN1   CAN    .      .
 HE7      HAN2   CAN    .      .
 HE7      CAP    CAN    CBA    .
 HE7      HAP1   CAP    .      .
 HE7      HAP2   CAP    .      .
 HE7      CBA    CAP    CAA    .
 HE7      CAA    CBA    HAA1   .
 HE7      HAA3   CAA    .      .
 HE7      HAA2   CAA    .      .
 HE7      HAA1   CAA    .      END
 HE7      CAW    CBA    .    ADD
 HE7      CBA    CAZ    .    ADD
 HE7      CAY    CAX    .    ADD
 HE7      CAT    CAU    .    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
 HE7      OAB    CAR       deloc       1.250    0.020
 HE7      CAR    CAI       single      1.510    0.020
 HE7      OAC    CAR       deloc       1.250    0.020
 HE7      CAI    CAK       single      1.524    0.020
 HE7      CAV    OAE       deloc       1.220    0.020
 HE7      CAK    CAV       single      1.510    0.020
 HE7      OAQ    CAV       deloc       1.454    0.020
 HE7      CAW    OAQ       single      1.426    0.020
 HE7      CAM    CAW       single      1.524    0.020
 HE7      CAO    CAM       single      1.524    0.020
 HE7      CAW    CBA       single      1.524    0.020
 HE7      CAZ    CAO       single      1.524    0.020
 HE7      CBA    CAZ       single      1.524    0.020
 HE7      CAA    CBA       single      1.524    0.020
 HE7      CBA    CAP       single      1.524    0.020
 HE7      CAY    CAZ       single      1.524    0.020
 HE7      CAP    CAN       single      1.524    0.020
 HE7      CAL    CAY       single      1.524    0.020
 HE7      CAY    CAX       single      1.524    0.020
 HE7      CAN    CAX       single      1.524    0.020
 HE7      CAJ    CAL       single      1.524    0.020
 HE7      CAX    CAU       single      1.480    0.020
 HE7      CAT    CAJ       single      1.511    0.020
 HE7      CAT    CAU       double      1.487    0.020
 HE7      CAU    CAG       single      1.390    0.020
 HE7      CAH    CAT       single      1.390    0.020
 HE7      CAG    CAF       double      1.390    0.020
 HE7      CAS    CAH       double      1.390    0.020
 HE7      CAF    CAS       single      1.390    0.020
 HE7      OAD    CAS       single      1.362    0.020
 HE7      HAI1   CAI       single      1.092    0.020
 HE7      HAI2   CAI       single      1.092    0.020
 HE7      HAK1   CAK       single      1.092    0.020
 HE7      HAK2   CAK       single      1.092    0.020
 HE7      HAW    CAW       single      1.099    0.020
 HE7      HAA1   CAA       single      1.059    0.020
 HE7      HAA2   CAA       single      1.059    0.020
 HE7      HAA3   CAA       single      1.059    0.020
 HE7      HAM1   CAM       single      1.092    0.020
 HE7      HAM2   CAM       single      1.092    0.020
 HE7      HAO1   CAO       single      1.092    0.020
 HE7      HAO2   CAO       single      1.092    0.020
 HE7      HAZ    CAZ       single      1.099    0.020
 HE7      HAY    CAY       single      1.099    0.020
 HE7      HAX    CAX       single      1.099    0.020
 HE7      HAN1   CAN       single      1.092    0.020
 HE7      HAN2   CAN       single      1.092    0.020
 HE7      HAP1   CAP       single      1.092    0.020
 HE7      HAP2   CAP       single      1.092    0.020
 HE7      HAL1   CAL       single      1.092    0.020
 HE7      HAL2   CAL       single      1.092    0.020
 HE7      HAJ1   CAJ       single      1.092    0.020
 HE7      HAJ2   CAJ       single      1.092    0.020
 HE7      HAH    CAH       single      1.083    0.020
 HE7      HOAD   OAD       single      0.967    0.020
 HE7      HAF    CAF       single      1.083    0.020
 HE7      HAG    CAG       single      1.083    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
 HE7      OAE    CAV    CAK     120.500    3.000
 HE7      OAE    CAV    OAQ     119.000    3.000
 HE7      CAK    CAV    OAQ     120.000    3.000
 HE7      CAV    CAK    HAK1    109.470    3.000
 HE7      CAV    CAK    HAK2    109.470    3.000
 HE7      CAV    CAK    CAI     109.470    3.000
 HE7      HAK1   CAK    HAK2    107.900    3.000
 HE7      HAK1   CAK    CAI     109.470    3.000
 HE7      HAK2   CAK    CAI     109.470    3.000
 HE7      CAK    CAI    HAI1    109.470    3.000
 HE7      CAK    CAI    HAI2    109.470    3.000
 HE7      CAK    CAI    CAR     109.470    3.000
 HE7      HAI1   CAI    HAI2    107.900    3.000
 HE7      HAI1   CAI    CAR     109.470    3.000
 HE7      HAI2   CAI    CAR     109.470    3.000
 HE7      CAI    CAR    OAC     118.500    3.000
 HE7      CAI    CAR    OAB     118.500    3.000
 HE7      OAC    CAR    OAB     123.000    3.000
 HE7      CAV    OAQ    CAW     111.800    3.000
 HE7      OAQ    CAW    HAW     109.470    3.000
 HE7      OAQ    CAW    CAM     109.470    3.000
 HE7      OAQ    CAW    CBA     109.470    3.000
 HE7      HAW    CAW    CAM     108.340    3.000
 HE7      HAW    CAW    CBA     108.340    3.000
 HE7      CAM    CAW    CBA     111.000    3.000
 HE7      CAW    CAM    HAM1    109.470    3.000
 HE7      CAW    CAM    HAM2    109.470    3.000
 HE7      CAW    CAM    CAO     111.000    3.000
 HE7      HAM1   CAM    HAM2    107.900    3.000
 HE7      HAM1   CAM    CAO     109.470    3.000
 HE7      HAM2   CAM    CAO     109.470    3.000
 HE7      CAM    CAO    HAO1    109.470    3.000
 HE7      CAM    CAO    HAO2    109.470    3.000
 HE7      CAM    CAO    CAZ     111.000    3.000
 HE7      HAO1   CAO    HAO2    107.900    3.000
 HE7      HAO1   CAO    CAZ     109.470    3.000
 HE7      HAO2   CAO    CAZ     109.470    3.000
 HE7      CAO    CAZ    HAZ     108.340    3.000
 HE7      CAO    CAZ    CAY     111.000    3.000
 HE7      CAO    CAZ    CBA     111.000    3.000
 HE7      HAZ    CAZ    CAY     108.340    3.000
 HE7      HAZ    CAZ    CBA     108.340    3.000
 HE7      CAY    CAZ    CBA     111.000    3.000
 HE7      CAZ    CAY    HAY     108.340    3.000
 HE7      CAZ    CAY    CAL     111.000    3.000
 HE7      CAZ    CAY    CAX     111.000    3.000
 HE7      HAY    CAY    CAL     108.340    3.000
 HE7      HAY    CAY    CAX     108.340    3.000
 HE7      CAL    CAY    CAX     111.000    3.000
 HE7      CAY    CAL    HAL1    109.470    3.000
 HE7      CAY    CAL    HAL2    109.470    3.000
 HE7      CAY    CAL    CAJ     111.000    3.000
 HE7      HAL1   CAL    HAL2    107.900    3.000
 HE7      HAL1   CAL    CAJ     109.470    3.000
 HE7      HAL2   CAL    CAJ     109.470    3.000
 HE7      CAL    CAJ    HAJ1    109.470    3.000
 HE7      CAL    CAJ    HAJ2    109.470    3.000
 HE7      CAL    CAJ    CAT     109.470    3.000
 HE7      HAJ1   CAJ    HAJ2    107.900    3.000
 HE7      HAJ1   CAJ    CAT     109.470    3.000
 HE7      HAJ2   CAJ    CAT     109.470    3.000
 HE7      CAJ    CAT    CAH     120.000    3.000
 HE7      CAJ    CAT    CAU     120.000    3.000
 HE7      CAH    CAT    CAU     120.000    3.000
 HE7      CAT    CAH    HAH     120.000    3.000
 HE7      CAT    CAH    CAS     120.000    3.000
 HE7      HAH    CAH    CAS     120.000    3.000
 HE7      CAH    CAS    OAD     120.000    3.000
 HE7      CAH    CAS    CAF     120.000    3.000
 HE7      OAD    CAS    CAF     120.000    3.000
 HE7      CAS    OAD    HOAD    109.470    3.000
 HE7      CAS    CAF    HAF     120.000    3.000
 HE7      CAS    CAF    CAG     120.000    3.000
 HE7      HAF    CAF    CAG     120.000    3.000
 HE7      CAF    CAG    HAG     120.000    3.000
 HE7      CAF    CAG    CAU     120.000    3.000
 HE7      HAG    CAG    CAU     120.000    3.000
 HE7      CAG    CAU    CAX     120.000    3.000
 HE7      CAG    CAU    CAT     120.000    3.000
 HE7      CAX    CAU    CAT     120.000    3.000
 HE7      CAU    CAX    HAX     109.470    3.000
 HE7      CAU    CAX    CAN     109.470    3.000
 HE7      CAU    CAX    CAY     109.470    3.000
 HE7      HAX    CAX    CAN     108.340    3.000
 HE7      HAX    CAX    CAY     108.340    3.000
 HE7      CAN    CAX    CAY     111.000    3.000
 HE7      CAX    CAN    HAN1    109.470    3.000
 HE7      CAX    CAN    HAN2    109.470    3.000
 HE7      CAX    CAN    CAP     111.000    3.000
 HE7      HAN1   CAN    HAN2    107.900    3.000
 HE7      HAN1   CAN    CAP     109.470    3.000
 HE7      HAN2   CAN    CAP     109.470    3.000
 HE7      CAN    CAP    HAP1    109.470    3.000
 HE7      CAN    CAP    HAP2    109.470    3.000
 HE7      CAN    CAP    CBA     111.000    3.000
 HE7      HAP1   CAP    HAP2    107.900    3.000
 HE7      HAP1   CAP    CBA     109.470    3.000
 HE7      HAP2   CAP    CBA     109.470    3.000
 HE7      CAP    CBA    CAA     111.000    3.000
 HE7      CAP    CBA    CAW     111.000    3.000
 HE7      CAP    CBA    CAZ     111.000    3.000
 HE7      CAW    CBA    CAZ     111.000    3.000
 HE7      CAA    CBA    CAW     111.000    3.000
 HE7      CAA    CBA    CAZ     111.000    3.000
 HE7      CBA    CAA    HAA3    109.470    3.000
 HE7      CBA    CAA    HAA2    109.470    3.000
 HE7      CBA    CAA    HAA1    109.470    3.000
 HE7      HAA3   CAA    HAA2    109.470    3.000
 HE7      HAA3   CAA    HAA1    109.470    3.000
 HE7      HAA2   CAA    HAA1    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
 HE7      var_1    OAE    CAV    CAK    CAI        0.048   20.000   3
 HE7      var_2    CAV    CAK    CAI    CAR      179.980   20.000   3
 HE7      var_3    CAK    CAI    CAR    OAB        0.015   20.000   3
 HE7      var_4    OAE    CAV    OAQ    CAW        0.009   20.000   1
 HE7      var_5    CAV    OAQ    CAW    CAM       95.293   20.000   1
 HE7      var_6    OAQ    CAW    CBA    CAP       90.000   20.000   1
 HE7      var_7    OAQ    CAW    CAM    CAO      150.000   20.000   3
 HE7      var_8    CAW    CAM    CAO    CAZ        0.000   20.000   3
 HE7      var_9    CAM    CAO    CAZ    CAY     -150.000   20.000   3
 HE7      var_10   CAO    CAZ    CAY    CAL      -60.000   20.000   3
 HE7      var_11   CAZ    CAY    CAX    CAU      180.000   20.000   3
 HE7      var_12   CAZ    CAY    CAL    CAJ      180.000   20.000   3
 HE7      var_13   CAY    CAL    CAJ    CAT       60.000   20.000   3
 HE7      var_14   CAL    CAJ    CAT    CAH      150.000   20.000   2
 HE7      CONST_1  CAJ    CAT    CAU    CAG      180.000    0.000   0
 HE7      CONST_2  CAJ    CAT    CAH    CAS      180.000    0.000   0
 HE7      CONST_3  CAT    CAH    CAS    CAF        0.000    0.000   0
 HE7      var_15   CAH    CAS    OAD    HOAD      89.973   20.000   1
 HE7      CONST_4  CAH    CAS    CAF    CAG        0.000    0.000   0
 HE7      CONST_5  CAS    CAF    CAG    CAU        0.000    0.000   0
 HE7      CONST_6  CAF    CAG    CAU    CAX      180.000    0.000   0
 HE7      var_16   CAG    CAU    CAX    CAN       30.000   20.000   1
 HE7      var_17   CAU    CAX    CAN    CAP      180.000   20.000   3
 HE7      var_18   CAX    CAN    CAP    CBA      -60.000   20.000   3
 HE7      var_19   CAN    CAP    CBA    CAA      -60.000   20.000   1
 HE7      var_20   CAP    CBA    CAZ    CAO      180.000   20.000   1
 HE7      var_21   CAP    CBA    CAA    HAA1     -68.243   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
 HE7      chir_01  CAW    OAQ    CBA    CAM       positiv
 HE7      chir_02  CBA    CAW    CAA    CAZ       positiv
 HE7      chir_03  CAZ    CBA    CAO    CAY       negativ
 HE7      chir_04  CAY    CAZ    CAX    CAL       negativ
 HE7      chir_05  CAX    CAY    CAN    CAU       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
 HE7      plan-1    CAR       0.020
 HE7      plan-1    OAB       0.020
 HE7      plan-1    OAC       0.020
 HE7      plan-1    CAI       0.020
 HE7      plan-2    CAV       0.020
 HE7      plan-2    CAK       0.020
 HE7      plan-2    OAE       0.020
 HE7      plan-2    OAQ       0.020
 HE7      plan-3    CAT       0.020
 HE7      plan-3    CAJ       0.020
 HE7      plan-3    CAU       0.020
 HE7      plan-3    CAH       0.020
 HE7      plan-3    CAS       0.020
 HE7      plan-3    CAF       0.020
 HE7      plan-3    CAG       0.020
 HE7      plan-3    CAX       0.020
 HE7      plan-3    HAH       0.020
 HE7      plan-3    OAD       0.020
 HE7      plan-3    HAF       0.020
 HE7      plan-3    HAG       0.020
# ------------------------------------------------------
