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
E4H      E4H '(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-' non-polymer        49  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_E4H
#
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
 E4H           OAG    O    O        -0.500      0.000    0.000    0.000
 E4H           CAO    C    C         0.000     -1.081    0.080   -0.625
 E4H           CAS    C    CH1       0.000     -1.815    1.400   -0.667
 E4H           HAS    H    H         0.000     -2.054    1.668   -1.705
 E4H           CAE    C    CH3       0.000     -0.926    2.478   -0.034
 E4H           HAE3   H    H         0.000     -1.428    3.411   -0.055
 E4H           HAE2   H    H         0.000     -0.712    2.217    0.971
 E4H           HAE1   H    H         0.000     -0.019    2.555   -0.578
 E4H           CAT    C    CH1       0.000     -3.101    1.271    0.155
 E4H           HAT    H    H         0.000     -3.132    0.277    0.621
 E4H           OAH    O    OH1       0.000     -3.084    2.273    1.181
 E4H           HOAH   H    H         0.000     -2.313    2.139    1.750
 E4H           CAR    C    CH1       0.000     -4.341    1.459   -0.704
 E4H           HAR    H    H         0.000     -4.331    2.504   -1.046
 E4H           CAD    C    CH3       0.000     -4.312    0.591   -1.956
 E4H           HAD3   H    H         0.000     -5.243    0.663   -2.457
 E4H           HAD2   H    H         0.000     -3.539    0.924   -2.599
 E4H           HAD1   H    H         0.000     -4.135   -0.416   -1.683
 E4H           OAM    O    O2       -0.500     -1.564   -0.926   -1.191
 E4H           CAU    C    CH1       0.000     -1.012   -2.312   -1.056
 E4H           HAU    H    H         0.000     -0.058   -2.254   -0.514
 E4H           CAK    C    CH2       0.000     -0.751   -2.943   -2.426
 E4H           HAK1   H    H         0.000     -1.676   -2.950   -3.006
 E4H           HAK2   H    H         0.000     -0.398   -3.968   -2.293
 E4H           CAA    C    CH3       0.000      0.311   -2.129   -3.167
 E4H           HAA3   H    H         0.000     -0.029   -1.133   -3.298
 E4H           HAA2   H    H         0.000      1.211   -2.120   -2.606
 E4H           HAA1   H    H         0.000      0.495   -2.563   -4.117
 E4H           CAP    C    CH1       0.000     -1.968   -3.203   -0.258
 E4H           HAP    H    H         0.000     -1.376   -3.871    0.383
 E4H           CAB    C    CH3       0.000     -2.807   -4.053   -1.209
 E4H           HAB3   H    H         0.000     -2.167   -4.644   -1.812
 E4H           HAB2   H    H         0.000     -3.447   -4.684   -0.649
 E4H           HAB1   H    H         0.000     -3.389   -3.420   -1.828
 E4H           CAJ    C    C1        0.000     -2.841   -2.346    0.615
 E4H           HAJ    H    H         0.000     -2.580   -2.219    1.652
 E4H           CAI    C    C1        0.000     -3.933   -1.739    0.142
 E4H           HAI    H    H         0.000     -4.231   -1.872   -0.885
 E4H           CAN    C    C         0.000     -4.718   -0.889    1.039
 E4H           OAF    O    O         0.000     -4.371   -0.802    2.207
 E4H           CAQ    C    CH1       0.000     -5.920   -0.129    0.576
 E4H           HAQ    H    H         0.000     -6.569   -0.016    1.457
 E4H           CAC    C    CH3       0.000     -6.727   -0.925   -0.447
 E4H           HAC3   H    H         0.000     -6.914   -1.898   -0.070
 E4H           HAC2   H    H         0.000     -7.648   -0.435   -0.630
 E4H           HAC1   H    H         0.000     -6.179   -0.997   -1.351
 E4H           CAL    C    CH2       0.000     -5.621    1.274    0.091
 E4H           HAL2   H    H         0.000     -5.588    1.897    0.987
 E4H           HAL1   H    H         0.000     -6.477    1.565   -0.522
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
 E4H      OAG    n/a    CAO    START
 E4H      CAO    OAG    OAM    .
 E4H      CAS    CAO    CAT    .
 E4H      HAS    CAS    .      .
 E4H      CAE    CAS    HAE1   .
 E4H      HAE3   CAE    .      .
 E4H      HAE2   CAE    .      .
 E4H      HAE1   CAE    .      .
 E4H      CAT    CAS    CAR    .
 E4H      HAT    CAT    .      .
 E4H      OAH    CAT    HOAH   .
 E4H      HOAH   OAH    .      .
 E4H      CAR    CAT    CAD    .
 E4H      HAR    CAR    .      .
 E4H      CAD    CAR    HAD1   .
 E4H      HAD3   CAD    .      .
 E4H      HAD2   CAD    .      .
 E4H      HAD1   CAD    .      .
 E4H      OAM    CAO    CAU    .
 E4H      CAU    OAM    CAP    .
 E4H      HAU    CAU    .      .
 E4H      CAK    CAU    CAA    .
 E4H      HAK1   CAK    .      .
 E4H      HAK2   CAK    .      .
 E4H      CAA    CAK    HAA1   .
 E4H      HAA3   CAA    .      .
 E4H      HAA2   CAA    .      .
 E4H      HAA1   CAA    .      .
 E4H      CAP    CAU    CAJ    .
 E4H      HAP    CAP    .      .
 E4H      CAB    CAP    HAB1   .
 E4H      HAB3   CAB    .      .
 E4H      HAB2   CAB    .      .
 E4H      HAB1   CAB    .      .
 E4H      CAJ    CAP    CAI    .
 E4H      HAJ    CAJ    .      .
 E4H      CAI    CAJ    CAN    .
 E4H      HAI    CAI    .      .
 E4H      CAN    CAI    CAQ    .
 E4H      OAF    CAN    .      .
 E4H      CAQ    CAN    CAL    .
 E4H      HAQ    CAQ    .      .
 E4H      CAC    CAQ    HAC1   .
 E4H      HAC3   CAC    .      .
 E4H      HAC2   CAC    .      .
 E4H      HAC1   CAC    .      .
 E4H      CAL    CAQ    HAL1   .
 E4H      HAL2   CAL    .      .
 E4H      HAL1   CAL    .      END
 E4H      CAR    CAL    .    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
 E4H      CAD    CAR       single      1.524    0.020
 E4H      HAD1   CAD       single      1.059    0.020
 E4H      HAD2   CAD       single      1.059    0.020
 E4H      HAD3   CAD       single      1.059    0.020
 E4H      CAR    CAL       single      1.524    0.020
 E4H      CAR    CAT       single      1.524    0.020
 E4H      HAR    CAR       single      1.099    0.020
 E4H      CAL    CAQ       single      1.524    0.020
 E4H      HAL1   CAL       single      1.092    0.020
 E4H      HAL2   CAL       single      1.092    0.020
 E4H      CAC    CAQ       single      1.524    0.020
 E4H      CAQ    CAN       single      1.500    0.020
 E4H      HAQ    CAQ       single      1.099    0.020
 E4H      HAC1   CAC       single      1.059    0.020
 E4H      HAC2   CAC       single      1.059    0.020
 E4H      HAC3   CAC       single      1.059    0.020
 E4H      OAF    CAN       double      1.220    0.020
 E4H      CAN    CAI       single      1.475    0.020
 E4H      CAI    CAJ       double      1.330    0.020
 E4H      HAI    CAI       single      1.077    0.020
 E4H      CAJ    CAP       single      1.510    0.020
 E4H      HAJ    CAJ       single      1.077    0.020
 E4H      CAB    CAP       single      1.524    0.020
 E4H      CAP    CAU       single      1.524    0.020
 E4H      HAP    CAP       single      1.099    0.020
 E4H      HAB1   CAB       single      1.059    0.020
 E4H      HAB2   CAB       single      1.059    0.020
 E4H      HAB3   CAB       single      1.059    0.020
 E4H      CAK    CAU       single      1.524    0.020
 E4H      CAU    OAM       single      1.426    0.020
 E4H      HAU    CAU       single      1.099    0.020
 E4H      CAA    CAK       single      1.513    0.020
 E4H      HAK1   CAK       single      1.092    0.020
 E4H      HAK2   CAK       single      1.092    0.020
 E4H      HAA1   CAA       single      1.059    0.020
 E4H      HAA2   CAA       single      1.059    0.020
 E4H      HAA3   CAA       single      1.059    0.020
 E4H      OAM    CAO       deloc       1.454    0.020
 E4H      CAO    OAG       deloc       1.220    0.020
 E4H      CAS    CAO       single      1.500    0.020
 E4H      CAE    CAS       single      1.524    0.020
 E4H      CAT    CAS       single      1.524    0.020
 E4H      HAS    CAS       single      1.099    0.020
 E4H      HAE1   CAE       single      1.059    0.020
 E4H      HAE2   CAE       single      1.059    0.020
 E4H      HAE3   CAE       single      1.059    0.020
 E4H      OAH    CAT       single      1.432    0.020
 E4H      HAT    CAT       single      1.099    0.020
 E4H      HOAH   OAH       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
 E4H      OAG    CAO    CAS     120.500    3.000
 E4H      OAG    CAO    OAM     119.000    3.000
 E4H      CAS    CAO    OAM     120.000    3.000
 E4H      CAO    CAS    HAS     108.810    3.000
 E4H      CAO    CAS    CAE     109.470    3.000
 E4H      CAO    CAS    CAT     109.470    3.000
 E4H      HAS    CAS    CAE     108.340    3.000
 E4H      HAS    CAS    CAT     108.340    3.000
 E4H      CAE    CAS    CAT     111.000    3.000
 E4H      CAS    CAE    HAE3    109.470    3.000
 E4H      CAS    CAE    HAE2    109.470    3.000
 E4H      CAS    CAE    HAE1    109.470    3.000
 E4H      HAE3   CAE    HAE2    109.470    3.000
 E4H      HAE3   CAE    HAE1    109.470    3.000
 E4H      HAE2   CAE    HAE1    109.470    3.000
 E4H      CAS    CAT    HAT     108.340    3.000
 E4H      CAS    CAT    OAH     109.470    3.000
 E4H      CAS    CAT    CAR     111.000    3.000
 E4H      HAT    CAT    OAH     109.470    3.000
 E4H      HAT    CAT    CAR     108.340    3.000
 E4H      OAH    CAT    CAR     109.470    3.000
 E4H      CAT    OAH    HOAH    109.470    3.000
 E4H      CAT    CAR    HAR     108.340    3.000
 E4H      CAT    CAR    CAD     111.000    3.000
 E4H      CAT    CAR    CAL     111.000    3.000
 E4H      HAR    CAR    CAD     108.340    3.000
 E4H      HAR    CAR    CAL     108.340    3.000
 E4H      CAD    CAR    CAL     111.000    3.000
 E4H      CAR    CAD    HAD3    109.470    3.000
 E4H      CAR    CAD    HAD2    109.470    3.000
 E4H      CAR    CAD    HAD1    109.470    3.000
 E4H      HAD3   CAD    HAD2    109.470    3.000
 E4H      HAD3   CAD    HAD1    109.470    3.000
 E4H      HAD2   CAD    HAD1    109.470    3.000
 E4H      CAO    OAM    CAU     111.800    3.000
 E4H      OAM    CAU    HAU     109.470    3.000
 E4H      OAM    CAU    CAK     109.470    3.000
 E4H      OAM    CAU    CAP     109.470    3.000
 E4H      HAU    CAU    CAK     108.340    3.000
 E4H      HAU    CAU    CAP     108.340    3.000
 E4H      CAK    CAU    CAP     111.000    3.000
 E4H      CAU    CAK    HAK1    109.470    3.000
 E4H      CAU    CAK    HAK2    109.470    3.000
 E4H      CAU    CAK    CAA     111.000    3.000
 E4H      HAK1   CAK    HAK2    107.900    3.000
 E4H      HAK1   CAK    CAA     109.470    3.000
 E4H      HAK2   CAK    CAA     109.470    3.000
 E4H      CAK    CAA    HAA3    109.470    3.000
 E4H      CAK    CAA    HAA2    109.470    3.000
 E4H      CAK    CAA    HAA1    109.470    3.000
 E4H      HAA3   CAA    HAA2    109.470    3.000
 E4H      HAA3   CAA    HAA1    109.470    3.000
 E4H      HAA2   CAA    HAA1    109.470    3.000
 E4H      CAU    CAP    HAP     108.340    3.000
 E4H      CAU    CAP    CAB     111.000    3.000
 E4H      CAU    CAP    CAJ     109.470    3.000
 E4H      HAP    CAP    CAB     108.340    3.000
 E4H      HAP    CAP    CAJ     108.810    3.000
 E4H      CAB    CAP    CAJ     109.470    3.000
 E4H      CAP    CAB    HAB3    109.470    3.000
 E4H      CAP    CAB    HAB2    109.470    3.000
 E4H      CAP    CAB    HAB1    109.470    3.000
 E4H      HAB3   CAB    HAB2    109.470    3.000
 E4H      HAB3   CAB    HAB1    109.470    3.000
 E4H      HAB2   CAB    HAB1    109.470    3.000
 E4H      CAP    CAJ    HAJ     120.000    3.000
 E4H      CAP    CAJ    CAI     120.000    3.000
 E4H      HAJ    CAJ    CAI     120.000    3.000
 E4H      CAJ    CAI    HAI     120.000    3.000
 E4H      CAJ    CAI    CAN     120.000    3.000
 E4H      HAI    CAI    CAN     120.000    3.000
 E4H      CAI    CAN    OAF     120.500    3.000
 E4H      CAI    CAN    CAQ     120.000    3.000
 E4H      OAF    CAN    CAQ     120.500    3.000
 E4H      CAN    CAQ    HAQ     108.810    3.000
 E4H      CAN    CAQ    CAC     109.470    3.000
 E4H      CAN    CAQ    CAL     109.470    3.000
 E4H      HAQ    CAQ    CAC     108.340    3.000
 E4H      HAQ    CAQ    CAL     108.340    3.000
 E4H      CAC    CAQ    CAL     111.000    3.000
 E4H      CAQ    CAC    HAC3    109.470    3.000
 E4H      CAQ    CAC    HAC2    109.470    3.000
 E4H      CAQ    CAC    HAC1    109.470    3.000
 E4H      HAC3   CAC    HAC2    109.470    3.000
 E4H      HAC3   CAC    HAC1    109.470    3.000
 E4H      HAC2   CAC    HAC1    109.470    3.000
 E4H      CAQ    CAL    HAL2    109.470    3.000
 E4H      CAQ    CAL    HAL1    109.470    3.000
 E4H      CAQ    CAL    CAR     111.000    3.000
 E4H      HAL2   CAL    HAL1    107.900    3.000
 E4H      HAL2   CAL    CAR     109.470    3.000
 E4H      HAL1   CAL    CAR     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
 E4H      var_1    OAG    CAO    CAS    CAT     -110.961   20.000   3
 E4H      var_2    CAO    CAS    CAE    HAE1      60.045   20.000   3
 E4H      var_3    CAO    CAS    CAT    CAR     -117.141   20.000   3
 E4H      var_4    CAS    CAT    OAH    HOAH     -60.008   20.000   1
 E4H      var_5    CAS    CAT    CAR    CAD       50.293   20.000   3
 E4H      var_6    CAT    CAR    CAL    CAQ      -68.527   20.000   3
 E4H      var_7    CAT    CAR    CAD    HAD1      52.921   20.000   3
 E4H      var_8    OAG    CAO    OAM    CAU        7.184   20.000   1
 E4H      var_9    CAO    OAM    CAU    CAP      110.698   20.000   1
 E4H      var_10   OAM    CAU    CAK    CAA       62.787   20.000   3
 E4H      var_11   CAU    CAK    CAA    HAA1     179.979   20.000   3
 E4H      var_12   OAM    CAU    CAP    CAJ      -23.496   20.000   3
 E4H      var_13   CAU    CAP    CAB    HAB1     -61.492   20.000   3
 E4H      var_14   CAU    CAP    CAJ    CAI       81.673   20.000   1
 E4H      CONST_1  CAP    CAJ    CAI    CAN     -178.335    0.000   0
 E4H      var_15   CAJ    CAI    CAN    CAQ      177.462   20.000   1
 E4H      var_16   CAI    CAN    CAQ    CAL      -91.102   20.000   3
 E4H      var_17   CAN    CAQ    CAC    HAC1     -69.414   20.000   3
 E4H      var_18   CAN    CAQ    CAL    CAR       38.526   20.000   3
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
 E4H      chir_01  CAR    CAD    CAL    CAT       negativ
 E4H      chir_02  CAQ    CAL    CAC    CAN       negativ
 E4H      chir_03  CAP    CAJ    CAB    CAU       negativ
 E4H      chir_04  CAU    CAP    CAK    OAM       negativ
 E4H      chir_05  CAS    CAO    CAE    CAT       positiv
 E4H      chir_06  CAT    CAR    CAS    OAH       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
 E4H      plan-1    CAN       0.020
 E4H      plan-1    CAQ       0.020
 E4H      plan-1    OAF       0.020
 E4H      plan-1    CAI       0.020
 E4H      plan-1    HAI       0.020
 E4H      plan-2    CAI       0.020
 E4H      plan-2    CAN       0.020
 E4H      plan-2    CAJ       0.020
 E4H      plan-2    HAI       0.020
 E4H      plan-2    CAP       0.020
 E4H      plan-2    HAJ       0.020
 E4H      plan-3    CAO       0.020
 E4H      plan-3    OAM       0.020
 E4H      plan-3    OAG       0.020
 E4H      plan-3    CAS       0.020
# ------------------------------------------------------
