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
XCG      XCG '2-(2-BENZOFURANYL)-2-IMIDAZOLINE    ' non-polymer        22  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XCG
#
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
 XCG           HAG    H    H         0.000      0.004   -0.001   -0.004
 XCG           CAG    C    CR15      0.000     -0.986    0.439    0.000
 XCG           CAF    C    CR15      0.000     -1.262    1.760    0.001
 XCG           HAF    H    H         0.000     -0.541    2.568    0.002
 XCG           NAH    N    NR15      0.000     -2.626    1.886    0.000
 XCG           HAH    H    H         0.000     -3.165    2.775   -0.001
 XCG           NAI    N    NRD5      0.000     -2.141   -0.235    0.005
 XCG           CAK    C    CR5       0.000     -3.143    0.620    0.000
 XCG           CAL    C    CR5       0.000     -4.573    0.274   -0.001
 XCG           CAE    C    CR15      0.000     -5.070   -0.989   -0.002
 XCG           HAE    H    H         0.000     -4.504   -1.912   -0.003
 XCG           OAJ    O    O2        0.000     -5.587    1.163    0.000
 XCG           CAN    C    CR56      0.000     -6.779    0.532    0.000
 XCG           CAM    C    CR56      0.000     -6.528   -0.851   -0.001
 XCG           CAD    C    CR16      0.000     -8.093    0.982    0.000
 XCG           HAD    H    H         0.000     -8.303    2.044   -0.001
 XCG           CAB    C    CR16      0.000     -9.130    0.073    0.001
 XCG           HAB    H    H         0.000    -10.153    0.428    0.001
 XCG           CAA    C    CR16      0.000     -8.876   -1.291    0.000
 XCG           HAA    H    H         0.000     -9.702   -1.992    0.002
 XCG           CAC    C    CR16      0.000     -7.591   -1.757   -0.001
 XCG           HAC    H    H         0.000     -7.398   -2.822   -0.003
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
 XCG      HAG    n/a    CAG    START
 XCG      CAG    HAG    NAI    .
 XCG      CAF    CAG    NAH    .
 XCG      HAF    CAF    .      .
 XCG      NAH    CAF    HAH    .
 XCG      HAH    NAH    .      .
 XCG      NAI    CAG    CAK    .
 XCG      CAK    NAI    CAL    .
 XCG      CAL    CAK    OAJ    .
 XCG      CAE    CAL    HAE    .
 XCG      HAE    CAE    .      .
 XCG      OAJ    CAL    CAN    .
 XCG      CAN    OAJ    CAD    .
 XCG      CAM    CAN    .      .
 XCG      CAD    CAN    CAB    .
 XCG      HAD    CAD    .      .
 XCG      CAB    CAD    CAA    .
 XCG      HAB    CAB    .      .
 XCG      CAA    CAB    CAC    .
 XCG      HAA    CAA    .      .
 XCG      CAC    CAA    HAC    .
 XCG      HAC    CAC    .      END
 XCG      CAE    CAM    .    ADD
 XCG      CAM    CAC    .    ADD
 XCG      CAK    NAH    .    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
 XCG      CAE    CAM       single      1.440    0.020
 XCG      CAE    CAL       double      1.387    0.020
 XCG      CAM    CAC       single      1.390    0.020
 XCG      CAM    CAN       double      1.490    0.020
 XCG      CAC    CAA       double      1.390    0.020
 XCG      CAA    CAB       single      1.390    0.020
 XCG      CAB    CAD       double      1.390    0.020
 XCG      CAD    CAN       single      1.390    0.020
 XCG      CAN    OAJ       single      1.329    0.020
 XCG      OAJ    CAL       single      1.370    0.020
 XCG      CAL    CAK       single      1.490    0.020
 XCG      CAK    NAH       single      1.340    0.020
 XCG      CAK    NAI       double      1.350    0.020
 XCG      NAH    CAF       single      1.350    0.020
 XCG      CAF    CAG       double      1.380    0.020
 XCG      NAI    CAG       single      1.350    0.020
 XCG      HAE    CAE       single      1.083    0.020
 XCG      HAC    CAC       single      1.083    0.020
 XCG      HAA    CAA       single      1.083    0.020
 XCG      HAB    CAB       single      1.083    0.020
 XCG      HAD    CAD       single      1.083    0.020
 XCG      HAH    NAH       single      1.040    0.020
 XCG      HAF    CAF       single      1.083    0.020
 XCG      CAG    HAG       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
 XCG      HAG    CAG    CAF     126.000    3.000
 XCG      HAG    CAG    NAI     126.000    3.000
 XCG      CAF    CAG    NAI     108.000    3.000
 XCG      CAG    CAF    HAF     126.000    3.000
 XCG      CAG    CAF    NAH     108.000    3.000
 XCG      HAF    CAF    NAH     126.000    3.000
 XCG      CAF    NAH    HAH     126.000    3.000
 XCG      CAF    NAH    CAK     108.000    3.000
 XCG      HAH    NAH    CAK     126.000    3.000
 XCG      CAG    NAI    CAK     108.000    3.000
 XCG      NAI    CAK    CAL     108.000    3.000
 XCG      NAI    CAK    NAH     108.000    3.000
 XCG      CAL    CAK    NAH     108.000    3.000
 XCG      CAK    CAL    CAE     108.000    3.000
 XCG      CAK    CAL    OAJ     108.000    3.000
 XCG      CAE    CAL    OAJ     108.000    3.000
 XCG      CAL    CAE    HAE     126.000    3.000
 XCG      CAL    CAE    CAM     108.000    3.000
 XCG      HAE    CAE    CAM     108.000    3.000
 XCG      CAL    OAJ    CAN     120.000    3.000
 XCG      OAJ    CAN    CAM     120.000    3.000
 XCG      OAJ    CAN    CAD     120.000    3.000
 XCG      CAM    CAN    CAD     120.000    3.000
 XCG      CAN    CAM    CAE     120.000    3.000
 XCG      CAN    CAM    CAC     120.000    3.000
 XCG      CAE    CAM    CAC     126.000    3.000
 XCG      CAN    CAD    HAD     120.000    3.000
 XCG      CAN    CAD    CAB     120.000    3.000
 XCG      HAD    CAD    CAB     120.000    3.000
 XCG      CAD    CAB    HAB     120.000    3.000
 XCG      CAD    CAB    CAA     120.000    3.000
 XCG      HAB    CAB    CAA     120.000    3.000
 XCG      CAB    CAA    HAA     120.000    3.000
 XCG      CAB    CAA    CAC     120.000    3.000
 XCG      HAA    CAA    CAC     120.000    3.000
 XCG      CAA    CAC    HAC     120.000    3.000
 XCG      CAA    CAC    CAM     120.000    3.000
 XCG      HAC    CAC    CAM     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
 XCG      CONST_1  HAG    CAG    CAF    NAH      180.000    0.000   0
 XCG      CONST_2  CAG    CAF    NAH    CAK        0.000    0.000   0
 XCG      CONST_3  HAG    CAG    NAI    CAK      180.000    0.000   0
 XCG      CONST_4  CAG    NAI    CAK    CAL      180.000    0.000   0
 XCG      CONST_5  NAI    CAK    NAH    CAF        0.000    0.000   0
 XCG      CONST_6  NAI    CAK    CAL    OAJ      180.000    0.000   0
 XCG      CONST_7  CAK    CAL    CAE    CAM      180.000    0.000   0
 XCG      CONST_8  CAL    CAE    CAM    CAN        0.000    0.000   0
 XCG      CONST_9  CAK    CAL    OAJ    CAN      180.000    0.000   0
 XCG      CONST_10 CAL    OAJ    CAN    CAD      180.000    0.000   0
 XCG      CONST_11 OAJ    CAN    CAM    CAE        0.000    0.000   0
 XCG      CONST_12 CAN    CAM    CAC    CAA        0.000    0.000   0
 XCG      CONST_13 OAJ    CAN    CAD    CAB      180.000    0.000   0
 XCG      CONST_14 CAN    CAD    CAB    CAA        0.000    0.000   0
 XCG      CONST_15 CAD    CAB    CAA    CAC        0.000    0.000   0
 XCG      CONST_16 CAB    CAA    CAC    CAM        0.000    0.000   0
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
 XCG      plan-1    CAE       0.020
 XCG      plan-1    CAM       0.020
 XCG      plan-1    CAL       0.020
 XCG      plan-1    HAE       0.020
 XCG      plan-1    OAJ       0.020
 XCG      plan-1    CAC       0.020
 XCG      plan-1    CAN       0.020
 XCG      plan-1    CAA       0.020
 XCG      plan-1    CAB       0.020
 XCG      plan-1    CAD       0.020
 XCG      plan-1    HAC       0.020
 XCG      plan-1    HAA       0.020
 XCG      plan-1    HAB       0.020
 XCG      plan-1    HAD       0.020
 XCG      plan-1    CAK       0.020
 XCG      plan-2    CAK       0.020
 XCG      plan-2    CAL       0.020
 XCG      plan-2    NAH       0.020
 XCG      plan-2    NAI       0.020
 XCG      plan-2    CAF       0.020
 XCG      plan-2    CAG       0.020
 XCG      plan-2    HAH       0.020
 XCG      plan-2    HAF       0.020
 XCG      plan-2    HAG       0.020
# ------------------------------------------------------
