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
LSR      LSR '1,3,3-trimethyl-2-[(1E,3E)-3-methylp' non-polymer        39  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LSR
#
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
 LSR           CAM    C    CH3       0.000      0.000    0.000    0.000
 LSR           HAM    H    H         0.000      0.063   -0.910    0.539
 LSR           HAMA   H    H         0.000      0.806    0.059   -0.685
 LSR           HAMB   H    H         0.000      0.052    0.814    0.676
 LSR           CAL    C    CT        0.000     -1.325    0.053   -0.762
 LSR           CAH    C    CH3       0.000     -1.475    1.427   -1.417
 LSR           HAHB   H    H         0.000     -0.676    1.587   -2.094
 LSR           HAHA   H    H         0.000     -2.395    1.471   -1.942
 LSR           HAH    H    H         0.000     -1.460    2.179   -0.671
 LSR           CAP    C    CH2       0.000     -1.330   -1.033   -1.843
 LSR           HAP    H    H         0.000     -1.051   -1.995   -1.407
 LSR           HAPA   H    H         0.000     -0.625   -0.775   -2.635
 LSR           CAO    C    CH2       0.000     -2.746   -1.127   -2.426
 LSR           HAO    H    H         0.000     -2.747   -1.790   -3.294
 LSR           HAOA   H    H         0.000     -3.090   -0.135   -2.727
 LSR           CAN    C    CH2       0.000     -3.679   -1.689   -1.352
 LSR           HAN    H    H         0.000     -3.445   -2.743   -1.190
 LSR           HANA   H    H         0.000     -4.713   -1.595   -1.691
 LSR           CAJ    C    C         0.000     -3.501   -0.932   -0.067
 LSR           CAI    C    CH3       0.000     -4.577   -1.053    0.982
 LSR           HAIB   H    H         0.000     -5.086   -1.975    0.864
 LSR           HAIA   H    H         0.000     -4.139   -1.014    1.946
 LSR           HAI    H    H         0.000     -5.266   -0.255    0.876
 LSR           CAK    C    C         0.000     -2.459   -0.169    0.195
 LSR           CAB    C    C1        0.000     -2.409    0.508    1.494
 LSR           HAB    H    H         0.000     -1.575    0.343    2.155
 LSR           CAC    C    C1        0.000     -3.407    1.337    1.862
 LSR           HAC    H    H         0.000     -4.250    1.489    1.208
 LSR           CAD    C    C         0.000     -3.346    2.031    3.151
 LSR           CAA    C    CH3       0.000     -2.167    1.820    4.064
 LSR           HAAB   H    H         0.000     -1.304    1.609    3.487
 LSR           HAAA   H    H         0.000     -2.001    2.695    4.637
 LSR           HAA    H    H         0.000     -2.363    1.006    4.714
 LSR           CAE    C    C1        0.000     -4.333    2.849    3.514
 LSR           HAE    H    H         0.000     -5.175    3.001    2.860
 LSR           CAF    C    CH3       0.000     -4.270    3.564    4.839
 LSR           H24    H    H         0.000     -3.406    4.175    4.869
 LSR           HAFA   H    H         0.000     -5.133    4.165    4.956
 LSR           HAF    H    H         0.000     -4.226    2.851    5.621
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
 LSR      CAM    n/a    CAL    START
 LSR      HAM    CAM    .      .
 LSR      HAMA   CAM    .      .
 LSR      HAMB   CAM    .      .
 LSR      CAL    CAM    CAK    .
 LSR      CAH    CAL    HAH    .
 LSR      HAHB   CAH    .      .
 LSR      HAHA   CAH    .      .
 LSR      HAH    CAH    .      .
 LSR      CAP    CAL    CAO    .
 LSR      HAP    CAP    .      .
 LSR      HAPA   CAP    .      .
 LSR      CAO    CAP    CAN    .
 LSR      HAO    CAO    .      .
 LSR      HAOA   CAO    .      .
 LSR      CAN    CAO    CAJ    .
 LSR      HAN    CAN    .      .
 LSR      HANA   CAN    .      .
 LSR      CAJ    CAN    CAI    .
 LSR      CAI    CAJ    HAI    .
 LSR      HAIB   CAI    .      .
 LSR      HAIA   CAI    .      .
 LSR      HAI    CAI    .      .
 LSR      CAK    CAL    CAB    .
 LSR      CAB    CAK    CAC    .
 LSR      HAB    CAB    .      .
 LSR      CAC    CAB    CAD    .
 LSR      HAC    CAC    .      .
 LSR      CAD    CAC    CAE    .
 LSR      CAA    CAD    HAA    .
 LSR      HAAB   CAA    .      .
 LSR      HAAA   CAA    .      .
 LSR      HAA    CAA    .      .
 LSR      CAE    CAD    CAF    .
 LSR      HAE    CAE    .      .
 LSR      CAF    CAE    HAF    .
 LSR      H24    CAF    .      .
 LSR      HAFA   CAF    .      .
 LSR      HAF    CAF    .      END
 LSR      CAK    CAJ    .    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
 LSR      CAF    CAE       single      1.510    0.020
 LSR      CAE    CAD       double      1.340    0.020
 LSR      HAE    CAE       single      1.077    0.020
 LSR      CAA    CAD       single      1.500    0.020
 LSR      CAD    CAC       single      1.475    0.020
 LSR      HAA    CAA       single      1.059    0.020
 LSR      HAAA   CAA       single      1.059    0.020
 LSR      HAAB   CAA       single      1.059    0.020
 LSR      CAC    CAB       double      1.330    0.020
 LSR      HAC    CAC       single      1.077    0.020
 LSR      CAB    CAK       single      1.475    0.020
 LSR      HAB    CAB       single      1.077    0.020
 LSR      CAK    CAJ       double      1.330    0.020
 LSR      CAK    CAL       single      1.507    0.020
 LSR      CAI    CAJ       single      1.500    0.020
 LSR      CAJ    CAN       single      1.510    0.020
 LSR      HAI    CAI       single      1.059    0.020
 LSR      HAIA   CAI       single      1.059    0.020
 LSR      HAIB   CAI       single      1.059    0.020
 LSR      CAN    CAO       single      1.524    0.020
 LSR      HAN    CAN       single      1.092    0.020
 LSR      HANA   CAN       single      1.092    0.020
 LSR      CAO    CAP       single      1.524    0.020
 LSR      HAO    CAO       single      1.092    0.020
 LSR      HAOA   CAO       single      1.092    0.020
 LSR      CAP    CAL       single      1.524    0.020
 LSR      HAP    CAP       single      1.092    0.020
 LSR      HAPA   CAP       single      1.092    0.020
 LSR      CAH    CAL       single      1.524    0.020
 LSR      CAL    CAM       single      1.524    0.020
 LSR      HAH    CAH       single      1.059    0.020
 LSR      HAHA   CAH       single      1.059    0.020
 LSR      HAHB   CAH       single      1.059    0.020
 LSR      HAM    CAM       single      1.059    0.020
 LSR      HAMA   CAM       single      1.059    0.020
 LSR      HAMB   CAM       single      1.059    0.020
 LSR      HAF    CAF       single      1.059    0.020
 LSR      HAFA   CAF       single      1.059    0.020
 LSR      H24    CAF       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
 LSR      HAM    CAM    HAMA    109.470    3.000
 LSR      HAM    CAM    HAMB    109.470    3.000
 LSR      HAMA   CAM    HAMB    109.470    3.000
 LSR      HAM    CAM    CAL     109.470    3.000
 LSR      HAMA   CAM    CAL     109.470    3.000
 LSR      HAMB   CAM    CAL     109.470    3.000
 LSR      CAM    CAL    CAH     111.000    3.000
 LSR      CAM    CAL    CAP     111.000    3.000
 LSR      CAM    CAL    CAK     109.470    3.000
 LSR      CAH    CAL    CAP     111.000    3.000
 LSR      CAH    CAL    CAK     109.470    3.000
 LSR      CAP    CAL    CAK     109.470    3.000
 LSR      CAL    CAH    HAHB    109.470    3.000
 LSR      CAL    CAH    HAHA    109.470    3.000
 LSR      CAL    CAH    HAH     109.470    3.000
 LSR      HAHB   CAH    HAHA    109.470    3.000
 LSR      HAHB   CAH    HAH     109.470    3.000
 LSR      HAHA   CAH    HAH     109.470    3.000
 LSR      CAL    CAP    HAP     109.470    3.000
 LSR      CAL    CAP    HAPA    109.470    3.000
 LSR      CAL    CAP    CAO     111.000    3.000
 LSR      HAP    CAP    HAPA    107.900    3.000
 LSR      HAP    CAP    CAO     109.470    3.000
 LSR      HAPA   CAP    CAO     109.470    3.000
 LSR      CAP    CAO    HAO     109.470    3.000
 LSR      CAP    CAO    HAOA    109.470    3.000
 LSR      CAP    CAO    CAN     111.000    3.000
 LSR      HAO    CAO    HAOA    107.900    3.000
 LSR      HAO    CAO    CAN     109.470    3.000
 LSR      HAOA   CAO    CAN     109.470    3.000
 LSR      CAO    CAN    HAN     109.470    3.000
 LSR      CAO    CAN    HANA    109.470    3.000
 LSR      CAO    CAN    CAJ     109.470    3.000
 LSR      HAN    CAN    HANA    107.900    3.000
 LSR      HAN    CAN    CAJ     109.470    3.000
 LSR      HANA   CAN    CAJ     109.470    3.000
 LSR      CAN    CAJ    CAI     120.000    3.000
 LSR      CAN    CAJ    CAK     120.000    3.000
 LSR      CAI    CAJ    CAK     120.000    3.000
 LSR      CAJ    CAI    HAIB    109.470    3.000
 LSR      CAJ    CAI    HAIA    109.470    3.000
 LSR      CAJ    CAI    HAI     109.470    3.000
 LSR      HAIB   CAI    HAIA    109.470    3.000
 LSR      HAIB   CAI    HAI     109.470    3.000
 LSR      HAIA   CAI    HAI     109.470    3.000
 LSR      CAL    CAK    CAB     120.000    3.000
 LSR      CAL    CAK    CAJ     120.000    3.000
 LSR      CAB    CAK    CAJ     120.000    3.000
 LSR      CAK    CAB    HAB     120.000    3.000
 LSR      CAK    CAB    CAC     120.000    3.000
 LSR      HAB    CAB    CAC     120.000    3.000
 LSR      CAB    CAC    HAC     120.000    3.000
 LSR      CAB    CAC    CAD     120.000    3.000
 LSR      HAC    CAC    CAD     120.000    3.000
 LSR      CAC    CAD    CAA     120.000    3.000
 LSR      CAC    CAD    CAE     120.000    3.000
 LSR      CAA    CAD    CAE     120.000    3.000
 LSR      CAD    CAA    HAAB    109.470    3.000
 LSR      CAD    CAA    HAAA    109.470    3.000
 LSR      CAD    CAA    HAA     109.470    3.000
 LSR      HAAB   CAA    HAAA    109.470    3.000
 LSR      HAAB   CAA    HAA     109.470    3.000
 LSR      HAAA   CAA    HAA     109.470    3.000
 LSR      CAD    CAE    HAE     120.000    3.000
 LSR      CAD    CAE    CAF     120.500    3.000
 LSR      HAE    CAE    CAF     120.000    3.000
 LSR      CAE    CAF    H24     109.470    3.000
 LSR      CAE    CAF    HAFA    109.470    3.000
 LSR      CAE    CAF    HAF     109.470    3.000
 LSR      H24    CAF    HAFA    109.470    3.000
 LSR      H24    CAF    HAF     109.470    3.000
 LSR      HAFA   CAF    HAF     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
 LSR      var_1    HAMB   CAM    CAL    CAK      -65.589   20.000   1
 LSR      var_2    CAM    CAL    CAH    HAH      -59.651   20.000   1
 LSR      var_3    CAM    CAL    CAP    CAO      180.000   20.000   1
 LSR      var_4    CAL    CAP    CAO    CAN      -60.000   20.000   3
 LSR      var_5    CAP    CAO    CAN    CAJ       60.000   20.000   3
 LSR      var_6    CAO    CAN    CAJ    CAI      150.000   20.000   3
 LSR      var_7    CAN    CAJ    CAI    HAI      -94.095   20.000   1
 LSR      var_8    CAM    CAL    CAK    CAB       30.000   20.000   1
 LSR      var_9    CAL    CAK    CAJ    CAN        0.000   20.000   1
 LSR      var_10   CAL    CAK    CAB    CAC      122.211   20.000   1
 LSR      CONST_1  CAK    CAB    CAC    CAD     -178.972    0.000   0
 LSR      var_11   CAB    CAC    CAD    CAE      179.989   20.000   1
 LSR      var_12   CAC    CAD    CAA    HAA      -90.055   20.000   1
 LSR      CONST_2  CAC    CAD    CAE    CAF     -179.975    0.000   0
 LSR      var_13   CAD    CAE    CAF    HAF      -59.956   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
 LSR      chir_01  CAL    CAK    CAP    CAH       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
 LSR      plan-1    CAE       0.020
 LSR      plan-1    CAF       0.020
 LSR      plan-1    CAD       0.020
 LSR      plan-1    HAE       0.020
 LSR      plan-1    CAA       0.020
 LSR      plan-1    CAC       0.020
 LSR      plan-1    HAC       0.020
 LSR      plan-2    CAC       0.020
 LSR      plan-2    CAD       0.020
 LSR      plan-2    CAB       0.020
 LSR      plan-2    HAC       0.020
 LSR      plan-2    CAK       0.020
 LSR      plan-2    HAB       0.020
 LSR      plan-3    CAK       0.020
 LSR      plan-3    CAB       0.020
 LSR      plan-3    CAJ       0.020
 LSR      plan-3    CAL       0.020
 LSR      plan-3    HAB       0.020
 LSR      plan-4    CAJ       0.020
 LSR      plan-4    CAK       0.020
 LSR      plan-4    CAI       0.020
 LSR      plan-4    CAN       0.020
# ------------------------------------------------------
