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
CLU      CLU '2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDEN' non-polymer        23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLU
#
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
 CLU           CL2    CL   CL        0.000      0.000    0.000    0.000
 CLU           CAM    C    CR6       0.000     -0.970   -1.313   -0.593
 CLU           CAN    C    CR6       0.000     -2.266   -1.499   -0.110
 CLU           CAL    C    CR6       0.000     -3.037   -2.561   -0.589
 CLU           CAD    C    CR16      0.000     -2.513   -3.417   -1.537
 CLU           HAD    H    H         0.000     -3.110   -4.240   -1.910
 CLU           CAC    C    CR16      0.000     -1.228   -3.226   -2.011
 CLU           HAC    H    H         0.000     -0.822   -3.901   -2.755
 CLU           CAE    C    CR16      0.000     -0.458   -2.178   -1.541
 CLU           HAE    H    H         0.000      0.548   -2.035   -1.916
 CLU           CL1    CL   CL        0.000     -4.650   -2.802    0.005
 CLU           NAJ    N    N         0.000     -2.780   -0.645    0.831
 CLU           CAK    C    C         0.000     -3.430    0.432    0.454
 CLU           NAH    N    NH1       0.000     -3.971    1.332    1.328
 CLU           HNAH   H    H         0.000     -3.932    1.267    2.335
 CLU           CAF    C    CH2       0.000     -4.619    2.409    0.566
 CLU           HAF1   H    H         0.000     -4.159    3.379    0.764
 CLU           HAF2   H    H         0.000     -5.690    2.466    0.774
 CLU           CAG    C    CH2       0.000     -4.400    2.025   -0.908
 CLU           HAG1   H    H         0.000     -3.818    2.779   -1.442
 CLU           HAG2   H    H         0.000     -5.345    1.860   -1.430
 CLU           NAI    N    NH1       0.000     -3.643    0.767   -0.852
 CLU           HNAI   H    H         0.000     -3.330    0.236   -1.652
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
 CLU      CL2    n/a    CAM    START
 CLU      CAM    CL2    CAN    .
 CLU      CAN    CAM    NAJ    .
 CLU      CAL    CAN    CL1    .
 CLU      CAD    CAL    CAC    .
 CLU      HAD    CAD    .      .
 CLU      CAC    CAD    CAE    .
 CLU      HAC    CAC    .      .
 CLU      CAE    CAC    HAE    .
 CLU      HAE    CAE    .      .
 CLU      CL1    CAL    .      .
 CLU      NAJ    CAN    CAK    .
 CLU      CAK    NAJ    NAH    .
 CLU      NAH    CAK    CAF    .
 CLU      HNAH   NAH    .      .
 CLU      CAF    NAH    CAG    .
 CLU      HAF1   CAF    .      .
 CLU      HAF2   CAF    .      .
 CLU      CAG    CAF    NAI    .
 CLU      HAG1   CAG    .      .
 CLU      HAG2   CAG    .      .
 CLU      NAI    CAG    HNAI   .
 CLU      HNAI   NAI    .      END
 CLU      CAM    CAE    .    ADD
 CLU      CAK    NAI    .    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
 CLU      CL1    CAL       single      1.795    0.020
 CLU      CAN    CAM       double      1.487    0.020
 CLU      CAM    CAE       single      1.390    0.020
 CLU      CAM    CL2       single      1.795    0.020
 CLU      CAE    CAC       double      1.390    0.020
 CLU      HAE    CAE       single      1.083    0.020
 CLU      CAC    CAD       single      1.390    0.020
 CLU      HAC    CAC       single      1.083    0.020
 CLU      CAD    CAL       double      1.390    0.020
 CLU      HAD    CAD       single      1.083    0.020
 CLU      CAL    CAN       single      1.487    0.020
 CLU      NAJ    CAN       single      1.400    0.020
 CLU      CAK    NAJ       double      1.260    0.020
 CLU      NAH    CAK       single      1.330    0.020
 CLU      CAK    NAI       single      1.330    0.020
 CLU      NAI    CAG       single      1.450    0.020
 CLU      HNAI   NAI       single      1.010    0.020
 CLU      CAG    CAF       single      1.524    0.020
 CLU      HAG1   CAG       single      1.092    0.020
 CLU      HAG2   CAG       single      1.092    0.020
 CLU      CAF    NAH       single      1.450    0.020
 CLU      HAF1   CAF       single      1.092    0.020
 CLU      HAF2   CAF       single      1.092    0.020
 CLU      HNAH   NAH       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
 CLU      CL2    CAM    CAN     120.000    3.000
 CLU      CL2    CAM    CAE     120.000    3.000
 CLU      CAN    CAM    CAE     120.000    3.000
 CLU      CAM    CAN    CAL     120.000    3.000
 CLU      CAM    CAN    NAJ     120.000    3.000
 CLU      CAL    CAN    NAJ     120.000    3.000
 CLU      CAN    CAL    CAD     120.000    3.000
 CLU      CAN    CAL    CL1     120.000    3.000
 CLU      CAD    CAL    CL1     120.000    3.000
 CLU      CAL    CAD    HAD     120.000    3.000
 CLU      CAL    CAD    CAC     120.000    3.000
 CLU      HAD    CAD    CAC     120.000    3.000
 CLU      CAD    CAC    HAC     120.000    3.000
 CLU      CAD    CAC    CAE     120.000    3.000
 CLU      HAC    CAC    CAE     120.000    3.000
 CLU      CAC    CAE    HAE     120.000    3.000
 CLU      CAC    CAE    CAM     120.000    3.000
 CLU      HAE    CAE    CAM     120.000    3.000
 CLU      CAN    NAJ    CAK     120.000    3.000
 CLU      NAJ    CAK    NAH     120.000    3.000
 CLU      NAJ    CAK    NAI     120.000    3.000
 CLU      NAH    CAK    NAI     120.000    3.000
 CLU      CAK    NAH    HNAH    120.000    3.000
 CLU      CAK    NAH    CAF     121.500    3.000
 CLU      HNAH   NAH    CAF     118.500    3.000
 CLU      NAH    CAF    HAF1    109.470    3.000
 CLU      NAH    CAF    HAF2    109.470    3.000
 CLU      NAH    CAF    CAG     112.000    3.000
 CLU      HAF1   CAF    HAF2    107.900    3.000
 CLU      HAF1   CAF    CAG     109.470    3.000
 CLU      HAF2   CAF    CAG     109.470    3.000
 CLU      CAF    CAG    HAG1    109.470    3.000
 CLU      CAF    CAG    HAG2    109.470    3.000
 CLU      CAF    CAG    NAI     112.000    3.000
 CLU      HAG1   CAG    HAG2    107.900    3.000
 CLU      HAG1   CAG    NAI     109.470    3.000
 CLU      HAG2   CAG    NAI     109.470    3.000
 CLU      CAG    NAI    HNAI    118.500    3.000
 CLU      CAG    NAI    CAK     121.500    3.000
 CLU      HNAI   NAI    CAK     120.000    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
 CLU      CONST_1  CL2    CAM    CAE    CAC      180.000    0.000   0
 CLU      CONST_2  CL2    CAM    CAN    NAJ        0.000    0.000   0
 CLU      CONST_3  CAM    CAN    CAL    CL1      180.000    0.000   0
 CLU      CONST_4  CAN    CAL    CAD    CAC        0.000    0.000   0
 CLU      CONST_5  CAL    CAD    CAC    CAE        0.000    0.000   0
 CLU      CONST_6  CAD    CAC    CAE    CAM        0.000    0.000   0
 CLU      var_1    CAM    CAN    NAJ    CAK       90.050   20.000   1
 CLU      CONST_7  CAN    NAJ    CAK    NAH      180.000    0.000   0
 CLU      CONST_8  NAJ    CAK    NAI    CAG      180.000    0.000   0
 CLU      CONST_9  NAJ    CAK    NAH    CAF      180.000    0.000   0
 CLU      var_2    CAK    NAH    CAF    CAG        0.000   20.000   3
 CLU      var_3    NAH    CAF    CAG    NAI        0.000   20.000   3
 CLU      var_4    CAF    CAG    NAI    CAK        0.000   20.000   3
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
 CLU      plan-1    CAM       0.020
 CLU      plan-1    CAE       0.020
 CLU      plan-1    CAN       0.020
 CLU      plan-1    CL2       0.020
 CLU      plan-1    CAC       0.020
 CLU      plan-1    CAD       0.020
 CLU      plan-1    CAL       0.020
 CLU      plan-1    HAE       0.020
 CLU      plan-1    HAC       0.020
 CLU      plan-1    HAD       0.020
 CLU      plan-1    NAJ       0.020
 CLU      plan-1    CL1       0.020
 CLU      plan-2    NAJ       0.020
 CLU      plan-2    CAN       0.020
 CLU      plan-2    CAK       0.020
 CLU      plan-2    NAI       0.020
 CLU      plan-2    NAH       0.020
 CLU      plan-2    HNAI      0.020
 CLU      plan-2    HNAH      0.020
 CLU      plan-3    NAI       0.020
 CLU      plan-3    CAK       0.020
 CLU      plan-3    CAG       0.020
 CLU      plan-3    HNAI      0.020
 CLU      plan-4    NAH       0.020
 CLU      plan-4    CAK       0.020
 CLU      plan-4    CAF       0.020
 CLU      plan-4    HNAH      0.020
# ------------------------------------------------------
