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
TOR      TOR '.                                   ' non-polymer        43  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOR
#
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
 TOR           OAI    O    OS        0.000      0.000    0.000    0.000
 TOR           SAO    S    ST        0.000     -0.588   -0.554   -1.169
 TOR           OAS    O    OS        0.000     -0.131   -0.260   -2.483
 TOR           NAP    N    NH2       0.000     -0.503   -2.199   -1.002
 TOR           HNAA   H    H         0.000     -1.210   -2.707   -0.472
 TOR           HNAP   H    H         0.000      0.256   -2.729   -1.427
 TOR           OAN    O    O2        0.000     -2.060   -0.171   -1.132
 TOR           CAM    C    CH2       0.000     -2.640   -0.219    0.174
 TOR           HAM    H    H         0.000     -2.110    0.472    0.832
 TOR           HAMA   H    H         0.000     -2.558   -1.233    0.571
 TOR           CAL    C    CT        0.000     -4.115    0.181    0.092
 TOR           OAR    O    O2        0.000     -4.211    1.525   -0.397
 TOR           CAK    C    CH1       0.000     -4.696    0.262    1.509
 TOR           HAK    H    H         0.000     -4.356   -0.564    2.151
 TOR           OAQ    O    O2        0.000     -4.173    1.553    1.938
 TOR           CAU    C    CT        0.000     -4.249    2.377    0.760
 TOR           CAV    C    CH3       0.000     -3.059    3.339    0.728
 TOR           HAVB   H    H         0.000     -2.155    2.786    0.733
 TOR           HAVA   H    H         0.000     -3.104    3.930   -0.150
 TOR           HAV    H    H         0.000     -3.090    3.970    1.579
 TOR           CAT    C    CH3       0.000     -5.555    3.173    0.770
 TOR           HATB   H    H         0.000     -6.336    2.578    0.374
 TOR           HATA   H    H         0.000     -5.793    3.450    1.765
 TOR           HAT    H    H         0.000     -5.443    4.046    0.180
 TOR           OAH    O    O2        0.000     -4.793   -0.753   -0.721
 TOR           CAC    C    CH2       0.000     -6.193   -0.521   -0.864
 TOR           HAC    H    H         0.000     -6.618   -1.289   -1.513
 TOR           HACA   H    H         0.000     -6.348    0.461   -1.316
 TOR           CAB    C    CH1       0.000     -6.871   -0.568    0.490
 TOR           HAB    H    H         0.000     -7.934   -0.315    0.374
 TOR           CAG    C    CH1       0.000     -6.221    0.401    1.492
 TOR           HAG    H    H         0.000     -6.550    1.440    1.349
 TOR           OAA    O    O2        0.000     -6.752   -1.847    1.125
 TOR           CAE    C    CT        0.000     -6.644   -1.592    2.535
 TOR           OAF    O    O2        0.000     -6.693   -0.169    2.750
 TOR           CAJ    C    CH3       0.000     -5.315   -2.144    3.056
 TOR           HAJB   H    H         0.000     -5.431   -3.166    3.309
 TOR           HAJA   H    H         0.000     -4.574   -2.049    2.305
 TOR           HAJ    H    H         0.000     -5.018   -1.600    3.915
 TOR           CAD    C    CH3       0.000     -7.805   -2.264    3.272
 TOR           HADB   H    H         0.000     -7.766   -3.311    3.113
 TOR           HADA   H    H         0.000     -7.731   -2.063    4.309
 TOR           HAD    H    H         0.000     -8.724   -1.886    2.905
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
 TOR      OAI    n/a    SAO    START
 TOR      SAO    OAI    OAN    .
 TOR      OAS    SAO    .      .
 TOR      NAP    SAO    HNAP   .
 TOR      HNAA   NAP    .      .
 TOR      HNAP   NAP    .      .
 TOR      OAN    SAO    CAM    .
 TOR      CAM    OAN    CAL    .
 TOR      HAM    CAM    .      .
 TOR      HAMA   CAM    .      .
 TOR      CAL    CAM    OAH    .
 TOR      OAR    CAL    .      .
 TOR      CAK    CAL    OAQ    .
 TOR      HAK    CAK    .      .
 TOR      OAQ    CAK    CAU    .
 TOR      CAU    OAQ    CAT    .
 TOR      CAV    CAU    HAV    .
 TOR      HAVB   CAV    .      .
 TOR      HAVA   CAV    .      .
 TOR      HAV    CAV    .      .
 TOR      CAT    CAU    HAT    .
 TOR      HATB   CAT    .      .
 TOR      HATA   CAT    .      .
 TOR      HAT    CAT    .      .
 TOR      OAH    CAL    CAC    .
 TOR      CAC    OAH    CAB    .
 TOR      HAC    CAC    .      .
 TOR      HACA   CAC    .      .
 TOR      CAB    CAC    OAA    .
 TOR      HAB    CAB    .      .
 TOR      CAG    CAB    HAG    .
 TOR      HAG    CAG    .      .
 TOR      OAA    CAB    CAE    .
 TOR      CAE    OAA    CAD    .
 TOR      OAF    CAE    .      .
 TOR      CAJ    CAE    HAJ    .
 TOR      HAJB   CAJ    .      .
 TOR      HAJA   CAJ    .      .
 TOR      HAJ    CAJ    .      .
 TOR      CAD    CAE    HAD    .
 TOR      HADB   CAD    .      .
 TOR      HADA   CAD    .      .
 TOR      HAD    CAD    .      END
 TOR      CAU    OAR    .    ADD
 TOR      CAK    CAG    .    ADD
 TOR      CAG    OAF    .    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
 TOR      CAT    CAU       single      1.524    0.020
 TOR      CAV    CAU       single      1.524    0.020
 TOR      CAU    OAR       single      1.426    0.020
 TOR      CAU    OAQ       single      1.426    0.020
 TOR      OAR    CAL       single      1.426    0.020
 TOR      OAQ    CAK       single      1.426    0.020
 TOR      CAK    CAG       single      1.524    0.020
 TOR      CAK    CAL       single      1.524    0.020
 TOR      CAG    OAF       single      1.426    0.020
 TOR      CAG    CAB       single      1.524    0.020
 TOR      OAF    CAE       single      1.426    0.020
 TOR      CAD    CAE       single      1.524    0.020
 TOR      CAJ    CAE       single      1.524    0.020
 TOR      CAE    OAA       single      1.426    0.020
 TOR      OAA    CAB       single      1.426    0.020
 TOR      CAB    CAC       single      1.524    0.020
 TOR      CAC    OAH       single      1.426    0.020
 TOR      OAH    CAL       single      1.426    0.020
 TOR      CAL    CAM       single      1.524    0.020
 TOR      CAM    OAN       single      1.426    0.020
 TOR      OAN    SAO       single      1.535    0.020
 TOR      OAS    SAO       double      1.436    0.020
 TOR      SAO    OAI       double      1.436    0.020
 TOR      NAP    SAO       single      1.600    0.020
 TOR      HAT    CAT       single      1.059    0.020
 TOR      HATA   CAT       single      1.059    0.020
 TOR      HATB   CAT       single      1.059    0.020
 TOR      HAV    CAV       single      1.059    0.020
 TOR      HAVA   CAV       single      1.059    0.020
 TOR      HAVB   CAV       single      1.059    0.020
 TOR      HAK    CAK       single      1.099    0.020
 TOR      HAG    CAG       single      1.099    0.020
 TOR      HAD    CAD       single      1.059    0.020
 TOR      HADA   CAD       single      1.059    0.020
 TOR      HADB   CAD       single      1.059    0.020
 TOR      HAJ    CAJ       single      1.059    0.020
 TOR      HAJA   CAJ       single      1.059    0.020
 TOR      HAJB   CAJ       single      1.059    0.020
 TOR      HAB    CAB       single      1.099    0.020
 TOR      HAC    CAC       single      1.092    0.020
 TOR      HACA   CAC       single      1.092    0.020
 TOR      HAM    CAM       single      1.092    0.020
 TOR      HAMA   CAM       single      1.092    0.020
 TOR      HNAP   NAP       single      1.010    0.020
 TOR      HNAA   NAP       single      1.010    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
 TOR      OAI    SAO    OAS     109.500    3.000
 TOR      OAI    SAO    NAP     109.500    3.000
 TOR      OAI    SAO    OAN     109.500    3.000
 TOR      OAS    SAO    NAP     109.500    3.000
 TOR      OAS    SAO    OAN     109.500    3.000
 TOR      NAP    SAO    OAN     109.500    3.000
 TOR      SAO    NAP    HNAA    120.000    3.000
 TOR      SAO    NAP    HNAP    120.000    3.000
 TOR      HNAA   NAP    HNAP    120.000    3.000
 TOR      SAO    OAN    CAM     120.000    3.000
 TOR      OAN    CAM    HAM     109.470    3.000
 TOR      OAN    CAM    HAMA    109.470    3.000
 TOR      OAN    CAM    CAL     109.500    3.000
 TOR      HAM    CAM    HAMA    107.900    3.000
 TOR      HAM    CAM    CAL     109.470    3.000
 TOR      HAMA   CAM    CAL     109.470    3.000
 TOR      CAM    CAL    OAR     109.470    3.000
 TOR      CAM    CAL    CAK     111.000    3.000
 TOR      CAM    CAL    OAH     109.470    3.000
 TOR      OAR    CAL    CAK     109.470    3.000
 TOR      OAR    CAL    OAH     109.500    3.000
 TOR      CAK    CAL    OAH     109.470    3.000
 TOR      CAL    OAR    CAU     120.000    3.000
 TOR      CAL    CAK    HAK     108.340    3.000
 TOR      CAL    CAK    OAQ     109.470    3.000
 TOR      CAL    CAK    CAG     111.000    3.000
 TOR      HAK    CAK    OAQ     109.470    3.000
 TOR      HAK    CAK    CAG     108.340    3.000
 TOR      OAQ    CAK    CAG     109.470    3.000
 TOR      CAK    OAQ    CAU     111.800    3.000
 TOR      OAQ    CAU    CAV     109.470    3.000
 TOR      OAQ    CAU    CAT     109.470    3.000
 TOR      OAQ    CAU    OAR     109.500    3.000
 TOR      CAV    CAU    CAT     111.000    3.000
 TOR      CAV    CAU    OAR     109.470    3.000
 TOR      CAT    CAU    OAR     109.470    3.000
 TOR      CAU    CAV    HAVB    109.470    3.000
 TOR      CAU    CAV    HAVA    109.470    3.000
 TOR      CAU    CAV    HAV     109.470    3.000
 TOR      HAVB   CAV    HAVA    109.470    3.000
 TOR      HAVB   CAV    HAV     109.470    3.000
 TOR      HAVA   CAV    HAV     109.470    3.000
 TOR      CAU    CAT    HATB    109.470    3.000
 TOR      CAU    CAT    HATA    109.470    3.000
 TOR      CAU    CAT    HAT     109.470    3.000
 TOR      HATB   CAT    HATA    109.470    3.000
 TOR      HATB   CAT    HAT     109.470    3.000
 TOR      HATA   CAT    HAT     109.470    3.000
 TOR      CAL    OAH    CAC     111.800    3.000
 TOR      OAH    CAC    HAC     109.470    3.000
 TOR      OAH    CAC    HACA    109.470    3.000
 TOR      OAH    CAC    CAB     109.470    3.000
 TOR      HAC    CAC    HACA    107.900    3.000
 TOR      HAC    CAC    CAB     109.470    3.000
 TOR      HACA   CAC    CAB     109.470    3.000
 TOR      CAC    CAB    HAB     108.340    3.000
 TOR      CAC    CAB    CAG     111.000    3.000
 TOR      CAC    CAB    OAA     109.470    3.000
 TOR      HAB    CAB    CAG     108.340    3.000
 TOR      HAB    CAB    OAA     109.470    3.000
 TOR      CAG    CAB    OAA     109.470    3.000
 TOR      CAB    CAG    HAG     108.340    3.000
 TOR      CAB    CAG    CAK     111.000    3.000
 TOR      CAB    CAG    OAF     109.470    3.000
 TOR      CAK    CAG    OAF     109.470    3.000
 TOR      HAG    CAG    CAK     108.340    3.000
 TOR      HAG    CAG    OAF     109.470    3.000
 TOR      CAB    OAA    CAE     111.800    3.000
 TOR      OAA    CAE    OAF     109.500    3.000
 TOR      OAA    CAE    CAJ     109.470    3.000
 TOR      OAA    CAE    CAD     109.470    3.000
 TOR      OAF    CAE    CAJ     109.470    3.000
 TOR      OAF    CAE    CAD     109.470    3.000
 TOR      CAJ    CAE    CAD     111.000    3.000
 TOR      CAE    OAF    CAG     111.800    3.000
 TOR      CAE    CAJ    HAJB    109.470    3.000
 TOR      CAE    CAJ    HAJA    109.470    3.000
 TOR      CAE    CAJ    HAJ     109.470    3.000
 TOR      HAJB   CAJ    HAJA    109.470    3.000
 TOR      HAJB   CAJ    HAJ     109.470    3.000
 TOR      HAJA   CAJ    HAJ     109.470    3.000
 TOR      CAE    CAD    HADB    109.470    3.000
 TOR      CAE    CAD    HADA    109.470    3.000
 TOR      CAE    CAD    HAD     109.470    3.000
 TOR      HADB   CAD    HADA    109.470    3.000
 TOR      HADB   CAD    HAD     109.470    3.000
 TOR      HADA   CAD    HAD     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
 TOR      var_1    OAI    SAO    NAP    HNAP     -96.418   20.000   1
 TOR      var_2    OAI    SAO    OAN    CAM      -38.562   20.000   1
 TOR      var_3    SAO    OAN    CAM    CAL     -179.957   20.000   1
 TOR      var_4    OAN    CAM    CAL    OAH       62.247   20.000   1
 TOR      var_5    CAM    CAL    OAR    CAU      -90.000   20.000   1
 TOR      var_6    CAM    CAL    CAK    OAQ       90.000   20.000   1
 TOR      var_7    CAL    CAK    CAG    CAB       30.000   20.000   3
 TOR      var_8    CAL    CAK    OAQ    CAU       30.000   20.000   1
 TOR      var_9    CAK    OAQ    CAU    CAT       90.000   20.000   1
 TOR      var_10   OAQ    CAU    OAR    CAL        0.000   20.000   1
 TOR      var_11   OAQ    CAU    CAV    HAV      -61.238   20.000   1
 TOR      var_12   OAQ    CAU    CAT    HAT      155.796   20.000   1
 TOR      var_13   CAM    CAL    OAH    CAC      180.000   20.000   1
 TOR      var_14   CAL    OAH    CAC    CAB      -60.000   20.000   1
 TOR      var_15   OAH    CAC    CAB    OAA      -60.000   20.000   3
 TOR      var_16   CAC    CAB    CAG    CAK      -60.000   20.000   3
 TOR      var_17   CAB    CAG    OAF    CAE       30.000   20.000   1
 TOR      var_18   CAC    CAB    OAA    CAE      150.000   20.000   1
 TOR      var_19   CAB    OAA    CAE    CAD      120.000   20.000   1
 TOR      var_20   OAA    CAE    OAF    CAG      -30.000   20.000   1
 TOR      var_21   OAA    CAE    CAJ    HAJ      153.714   20.000   1
 TOR      var_22   OAA    CAE    CAD    HAD      -59.163   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
 TOR      chir_01  CAU    CAT    CAV    OAR       positiv
 TOR      chir_02  CAK    OAQ    CAG    CAL       negativ
 TOR      chir_03  CAG    CAK    OAF    CAB       positiv
 TOR      chir_04  CAE    OAF    CAD    CAJ       positiv
 TOR      chir_05  CAB    CAG    OAA    CAC       positiv
 TOR      chir_06  CAL    OAR    CAK    OAH       negativ
 TOR      chir_07  SAO    OAN    OAS    OAI       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
 TOR      plan-1    NAP       0.020
 TOR      plan-1    SAO       0.000
 TOR      plan-1    HNAP      0.000
 TOR      plan-1    HNAA      0.000
# ------------------------------------------------------
