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
EL3      EL3 '(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,' non-polymer        39  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EL3
#
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
 EL3           CAB    C    CH3       0.000      0.000    0.000    0.000
 EL3           HAB    H    H         0.000     -0.043   -0.140   -1.049
 EL3           HABA   H    H         0.000      0.801    0.653    0.236
 EL3           HABB   H    H         0.000      0.157   -0.935    0.474
 EL3           CAL    C    CH1       0.000     -1.316    0.607    0.490
 EL3           HAL    H    H         0.000     -1.272    0.815    1.568
 EL3           CAO    C    CT        0.000     -2.479   -0.305    0.167
 EL3           CAF    C    CH2       0.000     -1.656    1.899   -0.306
 EL3           HAF    H    H         0.000     -1.333    1.836   -1.347
 EL3           HAFA   H    H         0.000     -1.223    2.790    0.154
 EL3           CAE    C    CH2       0.000     -3.199    1.983   -0.246
 EL3           HAE    H    H         0.000     -3.602    2.355   -1.190
 EL3           HAEA   H    H         0.000     -3.519    2.636    0.568
 EL3           CAK    C    C         0.000     -3.702    0.588    0.001
 EL3           CAJ    C    C         0.000     -4.916    0.120    0.089
 EL3           CAA    C    CH3       0.000     -6.082    1.059   -0.085
 EL3           HAAB   H    H         0.000     -5.808    1.846   -0.740
 EL3           HAAA   H    H         0.000     -6.904    0.531   -0.494
 EL3           HAA    H    H         0.000     -6.355    1.463    0.855
 EL3           CAN    C    CT        0.000     -5.179   -1.334    0.361
 EL3           CAD    C    CH3       0.000     -6.005   -1.451    1.643
 EL3           HADB   H    H         0.000     -6.895   -0.885    1.544
 EL3           HADA   H    H         0.000     -6.250   -2.467    1.815
 EL3           HAD    H    H         0.000     -5.442   -1.082    2.462
 EL3           CAC    C    CH3       0.000     -5.991   -1.912   -0.800
 EL3           HACB   H    H         0.000     -6.958   -1.477   -0.808
 EL3           HACA   H    H         0.000     -5.502   -1.699   -1.715
 EL3           HAC    H    H         0.000     -6.079   -2.962   -0.684
 EL3           CAM    C    CH1       0.000     -3.902   -2.156    0.522
 EL3           HAM    H    H         0.000     -4.093   -3.114    1.027
 EL3           CAI    C    CH2       0.000     -2.846   -1.303    1.282
 EL3           HAIA   H    H         0.000     -1.955   -1.858    1.583
 EL3           HAI    H    H         0.000     -3.244   -0.760    2.142
 EL3           CAG    C    CH2       0.000     -3.268   -2.359   -0.876
 EL3           HAG    H    H         0.000     -4.031   -2.362   -1.658
 EL3           HAGA   H    H         0.000     -2.701   -3.291   -0.920
 EL3           CAH    C    CH2       0.000     -2.314   -1.161   -1.089
 EL3           HAHA   H    H         0.000     -2.588   -0.575   -1.969
 EL3           HAH    H    H         0.000     -1.274   -1.482   -1.178
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
 EL3      CAB    n/a    CAL    START
 EL3      HAB    CAB    .      .
 EL3      HABA   CAB    .      .
 EL3      HABB   CAB    .      .
 EL3      CAL    CAB    CAF    .
 EL3      HAL    CAL    .      .
 EL3      CAO    CAL    .      .
 EL3      CAF    CAL    CAE    .
 EL3      HAF    CAF    .      .
 EL3      HAFA   CAF    .      .
 EL3      CAE    CAF    CAK    .
 EL3      HAE    CAE    .      .
 EL3      HAEA   CAE    .      .
 EL3      CAK    CAE    CAJ    .
 EL3      CAJ    CAK    CAN    .
 EL3      CAA    CAJ    HAA    .
 EL3      HAAB   CAA    .      .
 EL3      HAAA   CAA    .      .
 EL3      HAA    CAA    .      .
 EL3      CAN    CAJ    CAM    .
 EL3      CAD    CAN    HAD    .
 EL3      HADB   CAD    .      .
 EL3      HADA   CAD    .      .
 EL3      HAD    CAD    .      .
 EL3      CAC    CAN    HAC    .
 EL3      HACB   CAC    .      .
 EL3      HACA   CAC    .      .
 EL3      HAC    CAC    .      .
 EL3      CAM    CAN    CAG    .
 EL3      HAM    CAM    .      .
 EL3      CAI    CAM    HAI    .
 EL3      HAIA   CAI    .      .
 EL3      HAI    CAI    .      .
 EL3      CAG    CAM    CAH    .
 EL3      HAG    CAG    .      .
 EL3      HAGA   CAG    .      .
 EL3      CAH    CAG    HAH    .
 EL3      HAHA   CAH    .      .
 EL3      HAH    CAH    .      END
 EL3      CAI    CAO    .    ADD
 EL3      CAO    CAH    .    ADD
 EL3      CAO    CAK    .    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
 EL3      CAI    CAO       single      1.524    0.020
 EL3      CAI    CAM       single      1.524    0.020
 EL3      CAO    CAH       single      1.524    0.020
 EL3      CAO    CAK       single      1.507    0.020
 EL3      CAO    CAL       single      1.524    0.020
 EL3      CAH    CAG       single      1.524    0.020
 EL3      CAG    CAM       single      1.524    0.020
 EL3      CAM    CAN       single      1.524    0.020
 EL3      CAC    CAN       single      1.524    0.020
 EL3      CAD    CAN       single      1.524    0.020
 EL3      CAN    CAJ       single      1.507    0.020
 EL3      CAA    CAJ       single      1.500    0.020
 EL3      CAJ    CAK       double      1.330    0.020
 EL3      CAK    CAE       single      1.510    0.020
 EL3      CAE    CAF       single      1.524    0.020
 EL3      CAF    CAL       single      1.524    0.020
 EL3      CAL    CAB       single      1.524    0.020
 EL3      HAI    CAI       single      1.092    0.020
 EL3      HAIA   CAI       single      1.092    0.020
 EL3      HAH    CAH       single      1.092    0.020
 EL3      HAHA   CAH       single      1.092    0.020
 EL3      HAG    CAG       single      1.092    0.020
 EL3      HAGA   CAG       single      1.092    0.020
 EL3      HAM    CAM       single      1.099    0.020
 EL3      HAC    CAC       single      1.059    0.020
 EL3      HACA   CAC       single      1.059    0.020
 EL3      HACB   CAC       single      1.059    0.020
 EL3      HAD    CAD       single      1.059    0.020
 EL3      HADA   CAD       single      1.059    0.020
 EL3      HADB   CAD       single      1.059    0.020
 EL3      HAA    CAA       single      1.059    0.020
 EL3      HAAA   CAA       single      1.059    0.020
 EL3      HAAB   CAA       single      1.059    0.020
 EL3      HAE    CAE       single      1.092    0.020
 EL3      HAEA   CAE       single      1.092    0.020
 EL3      HAF    CAF       single      1.092    0.020
 EL3      HAFA   CAF       single      1.092    0.020
 EL3      HAL    CAL       single      1.099    0.020
 EL3      HAB    CAB       single      1.059    0.020
 EL3      HABA   CAB       single      1.059    0.020
 EL3      HABB   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
 EL3      HAB    CAB    HABA    109.470    3.000
 EL3      HAB    CAB    HABB    109.470    3.000
 EL3      HABA   CAB    HABB    109.470    3.000
 EL3      HAB    CAB    CAL     109.470    3.000
 EL3      HABA   CAB    CAL     109.470    3.000
 EL3      HABB   CAB    CAL     109.470    3.000
 EL3      CAB    CAL    HAL     108.340    3.000
 EL3      CAB    CAL    CAO     111.000    3.000
 EL3      CAB    CAL    CAF     111.000    3.000
 EL3      HAL    CAL    CAO     108.340    3.000
 EL3      HAL    CAL    CAF     108.340    3.000
 EL3      CAO    CAL    CAF     111.000    3.000
 EL3      CAL    CAO    CAI     111.000    3.000
 EL3      CAL    CAO    CAH     111.000    3.000
 EL3      CAL    CAO    CAK     109.470    3.000
 EL3      CAI    CAO    CAH     111.000    3.000
 EL3      CAI    CAO    CAK     109.470    3.000
 EL3      CAH    CAO    CAK     109.470    3.000
 EL3      CAL    CAF    HAF     109.470    3.000
 EL3      CAL    CAF    HAFA    109.470    3.000
 EL3      CAL    CAF    CAE     111.000    3.000
 EL3      HAF    CAF    HAFA    107.900    3.000
 EL3      HAF    CAF    CAE     109.470    3.000
 EL3      HAFA   CAF    CAE     109.470    3.000
 EL3      CAF    CAE    HAE     109.470    3.000
 EL3      CAF    CAE    HAEA    109.470    3.000
 EL3      CAF    CAE    CAK     109.470    3.000
 EL3      HAE    CAE    HAEA    107.900    3.000
 EL3      HAE    CAE    CAK     109.470    3.000
 EL3      HAEA   CAE    CAK     109.470    3.000
 EL3      CAE    CAK    CAJ     120.000    3.000
 EL3      CAE    CAK    CAO     120.000    3.000
 EL3      CAJ    CAK    CAO     120.000    3.000
 EL3      CAK    CAJ    CAA     120.000    3.000
 EL3      CAK    CAJ    CAN     120.000    3.000
 EL3      CAA    CAJ    CAN     120.000    3.000
 EL3      CAJ    CAA    HAAB    109.470    3.000
 EL3      CAJ    CAA    HAAA    109.470    3.000
 EL3      CAJ    CAA    HAA     109.470    3.000
 EL3      HAAB   CAA    HAAA    109.470    3.000
 EL3      HAAB   CAA    HAA     109.470    3.000
 EL3      HAAA   CAA    HAA     109.470    3.000
 EL3      CAJ    CAN    CAD     109.470    3.000
 EL3      CAJ    CAN    CAC     109.470    3.000
 EL3      CAJ    CAN    CAM     109.470    3.000
 EL3      CAD    CAN    CAC     111.000    3.000
 EL3      CAD    CAN    CAM     111.000    3.000
 EL3      CAC    CAN    CAM     111.000    3.000
 EL3      CAN    CAD    HADB    109.470    3.000
 EL3      CAN    CAD    HADA    109.470    3.000
 EL3      CAN    CAD    HAD     109.470    3.000
 EL3      HADB   CAD    HADA    109.470    3.000
 EL3      HADB   CAD    HAD     109.470    3.000
 EL3      HADA   CAD    HAD     109.470    3.000
 EL3      CAN    CAC    HACB    109.470    3.000
 EL3      CAN    CAC    HACA    109.470    3.000
 EL3      CAN    CAC    HAC     109.470    3.000
 EL3      HACB   CAC    HACA    109.470    3.000
 EL3      HACB   CAC    HAC     109.470    3.000
 EL3      HACA   CAC    HAC     109.470    3.000
 EL3      CAN    CAM    HAM     108.340    3.000
 EL3      CAN    CAM    CAI     111.000    3.000
 EL3      CAN    CAM    CAG     111.000    3.000
 EL3      HAM    CAM    CAI     108.340    3.000
 EL3      HAM    CAM    CAG     108.340    3.000
 EL3      CAI    CAM    CAG     109.470    3.000
 EL3      CAM    CAI    HAIA    109.470    3.000
 EL3      CAM    CAI    HAI     109.470    3.000
 EL3      CAM    CAI    CAO     111.000    3.000
 EL3      HAIA   CAI    HAI     107.900    3.000
 EL3      HAIA   CAI    CAO     109.470    3.000
 EL3      HAI    CAI    CAO     109.470    3.000
 EL3      CAM    CAG    HAG     109.470    3.000
 EL3      CAM    CAG    HAGA    109.470    3.000
 EL3      CAM    CAG    CAH     111.000    3.000
 EL3      HAG    CAG    HAGA    107.900    3.000
 EL3      HAG    CAG    CAH     109.470    3.000
 EL3      HAGA   CAG    CAH     109.470    3.000
 EL3      CAG    CAH    HAHA    109.470    3.000
 EL3      CAG    CAH    HAH     109.470    3.000
 EL3      CAG    CAH    CAO     111.000    3.000
 EL3      HAHA   CAH    HAH     107.900    3.000
 EL3      HAHA   CAH    CAO     109.470    3.000
 EL3      HAH    CAH    CAO     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
 EL3      var_1    HABB   CAB    CAL    CAF     -173.491   20.000   3
 EL3      var_2    CAB    CAL    CAO    CAI       90.000   20.000   1
 EL3      var_3    CAL    CAO    CAH    CAG      150.000   20.000   1
 EL3      var_4    CAL    CAO    CAK    CAE       30.000   20.000   1
 EL3      var_5    CAB    CAL    CAF    CAE      150.000   20.000   3
 EL3      var_6    CAL    CAF    CAE    CAK      -30.000   20.000   3
 EL3      var_7    CAF    CAE    CAK    CAJ      180.000   20.000   3
 EL3      CONST_1  CAE    CAK    CAJ    CAN     -179.310    0.000   0
 EL3      var_8    CAK    CAJ    CAA    HAA      -89.989   20.000   1
 EL3      var_9    CAK    CAJ    CAN    CAM        0.316   20.000   1
 EL3      var_10   CAJ    CAN    CAD    HAD      -63.555   20.000   1
 EL3      var_11   CAJ    CAN    CAC    HAC      172.834   20.000   1
 EL3      var_12   CAJ    CAN    CAM    CAG      -74.488   20.000   1
 EL3      var_13   CAN    CAM    CAI    CAO      -60.000   20.000   3
 EL3      var_14   CAM    CAI    CAO    CAL      180.000   20.000   1
 EL3      var_15   CAN    CAM    CAG    CAH       90.000   20.000   3
 EL3      var_16   CAM    CAG    CAH    CAO        0.000   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
 EL3      chir_01  CAO    CAI    CAH    CAK       negativ
 EL3      chir_02  CAM    CAI    CAG    CAN       positiv
 EL3      chir_03  CAN    CAM    CAC    CAD       negativ
 EL3      chir_04  CAL    CAO    CAF    CAB       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
 EL3      plan-1    CAJ       0.020
 EL3      plan-1    CAN       0.020
 EL3      plan-1    CAA       0.020
 EL3      plan-1    CAK       0.020
 EL3      plan-1    CAO       0.020
 EL3      plan-1    CAE       0.020
# ------------------------------------------------------
