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
LC1      LC1 '2-(1,3-thiazol-4-yl)-1H-benzimidazol' non-polymer        26  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LC1
#
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
 LC1           OAJ    O    OS        0.000      0.000    0.000    0.000
 LC1           SAC    S    ST        0.000     -0.973   -0.937    0.441
 LC1           OAA    O    OS        0.000     -1.136   -2.222   -0.143
 LC1           NAB    N    NH2       0.000     -0.684   -1.187    2.051
 LC1           HNAA   H    H         0.000      0.171   -1.644    2.364
 LC1           HNAB   H    H         0.000     -1.358   -0.889    2.755
 LC1           CAD    C    CR6       0.000     -2.534   -0.129    0.310
 LC1           CAK    C    CR16      0.000     -2.596    1.256    0.327
 LC1           HAK    H    H         0.000     -1.685    1.833    0.421
 LC1           CAL    C    CR16      0.000     -3.810    1.903    0.225
 LC1           HAL    H    H         0.000     -3.851    2.985    0.240
 LC1           CAE    C    CR16      0.000     -3.682   -0.880    0.191
 LC1           HAE    H    H         0.000     -3.626   -1.961    0.179
 LC1           CAF    C    CR56      0.000     -4.922   -0.240    0.087
 LC1           CAM    C    CR56      0.000     -4.978    1.165    0.105
 LC1           NAN    N    NR15      0.000     -6.315    1.499   -0.013
 LC1           HNAN   H    H         0.000     -6.711    2.460   -0.034
 LC1           NAG    N    NRD5      0.000     -6.195   -0.691   -0.034
 LC1           CAO    C    CR5       0.000     -7.019    0.327   -0.098
 LC1           CAP    C    CR5       0.000     -8.486    0.225   -0.235
 LC1           CAH    C    CR15      0.000     -9.138   -0.956   -0.314
 LC1           HAH    H    H         0.000     -8.683   -1.939   -0.289
 LC1           NAQ    N    NRD5      0.000     -9.283    1.286   -0.289
 LC1           CAR    C    CR15      0.000    -10.545    1.066   -0.408
 LC1           HAR    H    H         0.000    -11.303    1.838   -0.465
 LC1           SAI    S    S2        0.000    -10.860   -0.612   -0.466
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
 LC1      OAJ    n/a    SAC    START
 LC1      SAC    OAJ    CAD    .
 LC1      OAA    SAC    .      .
 LC1      NAB    SAC    HNAB   .
 LC1      HNAA   NAB    .      .
 LC1      HNAB   NAB    .      .
 LC1      CAD    SAC    CAE    .
 LC1      CAK    CAD    CAL    .
 LC1      HAK    CAK    .      .
 LC1      CAL    CAK    HAL    .
 LC1      HAL    CAL    .      .
 LC1      CAE    CAD    CAF    .
 LC1      HAE    CAE    .      .
 LC1      CAF    CAE    NAG    .
 LC1      CAM    CAF    NAN    .
 LC1      NAN    CAM    HNAN   .
 LC1      HNAN   NAN    .      .
 LC1      NAG    CAF    CAO    .
 LC1      CAO    NAG    CAP    .
 LC1      CAP    CAO    NAQ    .
 LC1      CAH    CAP    HAH    .
 LC1      HAH    CAH    .      .
 LC1      NAQ    CAP    CAR    .
 LC1      CAR    NAQ    SAI    .
 LC1      HAR    CAR    .      .
 LC1      SAI    CAR    .      END
 LC1      CAH    SAI    .    ADD
 LC1      CAO    NAN    .    ADD
 LC1      CAM    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
 LC1      CAH    SAI       single      1.745    0.020
 LC1      CAH    CAP       double      1.387    0.020
 LC1      SAI    CAR       single      1.745    0.020
 LC1      CAR    NAQ       double      1.350    0.020
 LC1      NAQ    CAP       single      1.350    0.020
 LC1      CAP    CAO       single      1.490    0.020
 LC1      CAO    NAN       single      1.340    0.020
 LC1      CAO    NAG       double      1.350    0.020
 LC1      NAN    CAM       single      1.340    0.020
 LC1      CAM    CAL       double      1.390    0.020
 LC1      CAM    CAF       single      1.490    0.020
 LC1      CAL    CAK       single      1.390    0.020
 LC1      CAK    CAD       double      1.390    0.020
 LC1      CAD    SAC       single      1.595    0.020
 LC1      CAE    CAD       single      1.390    0.020
 LC1      OAA    SAC       double      1.436    0.020
 LC1      SAC    OAJ       double      1.436    0.020
 LC1      NAB    SAC       single      1.600    0.020
 LC1      CAF    CAE       double      1.390    0.020
 LC1      NAG    CAF       single      1.350    0.020
 LC1      HAH    CAH       single      1.083    0.020
 LC1      HAR    CAR       single      1.083    0.020
 LC1      HNAN   NAN       single      1.040    0.020
 LC1      HAL    CAL       single      1.083    0.020
 LC1      HAK    CAK       single      1.083    0.020
 LC1      HNAB   NAB       single      1.010    0.020
 LC1      HNAA   NAB       single      1.010    0.020
 LC1      HAE    CAE       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
 LC1      OAJ    SAC    OAA     109.500    3.000
 LC1      OAJ    SAC    NAB     109.500    3.000
 LC1      OAJ    SAC    CAD     109.500    3.000
 LC1      OAA    SAC    NAB     109.500    3.000
 LC1      OAA    SAC    CAD     109.500    3.000
 LC1      NAB    SAC    CAD     109.500    3.000
 LC1      SAC    NAB    HNAA    120.000    3.000
 LC1      SAC    NAB    HNAB    120.000    3.000
 LC1      HNAA   NAB    HNAB    120.000    3.000
 LC1      SAC    CAD    CAK     120.000    3.000
 LC1      SAC    CAD    CAE     120.000    3.000
 LC1      CAK    CAD    CAE     120.000    3.000
 LC1      CAD    CAK    HAK     120.000    3.000
 LC1      CAD    CAK    CAL     120.000    3.000
 LC1      HAK    CAK    CAL     120.000    3.000
 LC1      CAK    CAL    HAL     120.000    3.000
 LC1      CAK    CAL    CAM     120.000    3.000
 LC1      HAL    CAL    CAM     120.000    3.000
 LC1      CAD    CAE    HAE     120.000    3.000
 LC1      CAD    CAE    CAF     120.000    3.000
 LC1      HAE    CAE    CAF     120.000    3.000
 LC1      CAE    CAF    CAM     120.000    3.000
 LC1      CAE    CAF    NAG     132.000    3.000
 LC1      CAM    CAF    NAG     108.000    3.000
 LC1      CAF    CAM    NAN     108.000    3.000
 LC1      CAF    CAM    CAL     120.000    3.000
 LC1      NAN    CAM    CAL     132.000    3.000
 LC1      CAM    NAN    HNAN    126.000    3.000
 LC1      CAM    NAN    CAO     108.000    3.000
 LC1      HNAN   NAN    CAO     126.000    3.000
 LC1      CAF    NAG    CAO     108.000    3.000
 LC1      NAG    CAO    CAP     108.000    3.000
 LC1      NAG    CAO    NAN     108.000    3.000
 LC1      CAP    CAO    NAN     108.000    3.000
 LC1      CAO    CAP    CAH     108.000    3.000
 LC1      CAO    CAP    NAQ     108.000    3.000
 LC1      CAH    CAP    NAQ     108.000    3.000
 LC1      CAP    CAH    HAH     126.000    3.000
 LC1      CAP    CAH    SAI     108.000    3.000
 LC1      HAH    CAH    SAI     108.000    3.000
 LC1      CAP    NAQ    CAR     108.000    3.000
 LC1      NAQ    CAR    HAR     126.000    3.000
 LC1      NAQ    CAR    SAI     108.000    3.000
 LC1      HAR    CAR    SAI     108.000    3.000
 LC1      CAR    SAI    CAH      90.500    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
 LC1      var_1    OAJ    SAC    NAB    HNAB     113.543   20.000   1
 LC1      var_2    OAJ    SAC    CAD    CAE      156.495   20.000   1
 LC1      CONST_1  SAC    CAD    CAK    CAL      180.000    0.000   0
 LC1      CONST_2  CAD    CAK    CAL    CAM        0.000    0.000   0
 LC1      CONST_3  SAC    CAD    CAE    CAF      180.000    0.000   0
 LC1      CONST_4  CAD    CAE    CAF    NAG      180.000    0.000   0
 LC1      CONST_5  CAE    CAF    CAM    NAN      180.000    0.000   0
 LC1      CONST_6  CAF    CAM    CAL    CAK        0.000    0.000   0
 LC1      CONST_7  CAF    CAM    NAN    CAO        0.000    0.000   0
 LC1      CONST_8  CAE    CAF    NAG    CAO      180.000    0.000   0
 LC1      CONST_9  CAF    NAG    CAO    CAP      180.000    0.000   0
 LC1      CONST_10 NAG    CAO    NAN    CAM        0.000    0.000   0
 LC1      CONST_11 NAG    CAO    CAP    NAQ      180.000    0.000   0
 LC1      CONST_12 CAO    CAP    CAH    SAI      180.000    0.000   0
 LC1      CONST_13 CAP    CAH    SAI    CAR        0.000    0.000   0
 LC1      CONST_14 CAO    CAP    NAQ    CAR      180.000    0.000   0
 LC1      CONST_15 CAP    NAQ    CAR    SAI        0.000    0.000   0
 LC1      CONST_16 NAQ    CAR    SAI    CAH        0.000    0.000   0
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
 LC1      chir_01  SAC    CAD    OAA    OAJ       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
 LC1      plan-1    CAH       0.020
 LC1      plan-1    SAI       0.020
 LC1      plan-1    CAP       0.020
 LC1      plan-1    HAH       0.020
 LC1      plan-1    CAR       0.020
 LC1      plan-1    NAQ       0.020
 LC1      plan-1    HAR       0.020
 LC1      plan-1    CAO       0.020
 LC1      plan-2    CAO       0.020
 LC1      plan-2    CAP       0.020
 LC1      plan-2    NAN       0.020
 LC1      plan-2    NAG       0.020
 LC1      plan-2    CAM       0.020
 LC1      plan-2    HNAN      0.020
 LC1      plan-2    CAL       0.020
 LC1      plan-2    CAF       0.020
 LC1      plan-2    CAK       0.020
 LC1      plan-2    CAD       0.020
 LC1      plan-2    CAE       0.020
 LC1      plan-2    HAL       0.020
 LC1      plan-2    HAK       0.020
 LC1      plan-2    SAC       0.020
 LC1      plan-2    HAE       0.020
 LC1      plan-3    NAB       0.020
 LC1      plan-3    SAC       0.020
 LC1      plan-3    HNAB      0.020
 LC1      plan-3    HNAA      0.020
# ------------------------------------------------------
