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
EXO      EXO '(1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE' non-polymer        23  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EXO
#
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
 EXO           OBJ    O    OH1       0.000      0.000    0.000    0.000
 EXO           HBJ    H    H         0.000      0.627    0.633    0.376
 EXO           CBC    C    CH1       0.000     -1.322    0.327    0.434
 EXO           HBC    H    H         0.000     -1.369    0.279    1.531
 EXO           CBB    C    CH1       0.000     -2.314   -0.674   -0.162
 EXO           HBB    H    H         0.000     -2.313   -0.583   -1.257
 EXO           OBI    O    OH1       0.000     -1.930   -2.001    0.206
 EXO           HBI    H    H         0.000     -2.558   -2.633   -0.170
 EXO           CBD    C    CH1       0.000     -1.673    1.741   -0.028
 EXO           HBD    H    H         0.000     -1.688    1.775   -1.127
 EXO           OBK    O    OH1       0.000     -0.694    2.660    0.463
 EXO           HBK    H    H         0.000     -0.917    3.554    0.171
 EXO           CBE    C    CH2       0.000     -3.053    2.127    0.513
 EXO           HBE1   H    H         0.000     -3.355    3.095    0.108
 EXO           HBE2   H    H         0.000     -3.022    2.184    1.603
 EXO           CBF    C    C         0.000     -4.048    1.068    0.090
 EXO           CBH    C    C2        0.000     -5.167    1.397   -0.507
 EXO           HBH2   H    H         0.000     -5.862    0.631   -0.799
 EXO           HBH1   H    H         0.000     -5.384    2.432   -0.702
 EXO           CBA    C    CH1       0.000     -3.719   -0.380    0.375
 EXO           HBA    H    H         0.000     -3.745   -0.558    1.459
 EXO           OBG    O    OH1       0.000     -4.670   -1.226   -0.274
 EXO           HBG    H    H         0.000     -5.556   -1.027    0.059
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
 EXO      OBJ    n/a    CBC    START
 EXO      HBJ    OBJ    .      .
 EXO      CBC    OBJ    CBD    .
 EXO      HBC    CBC    .      .
 EXO      CBB    CBC    OBI    .
 EXO      HBB    CBB    .      .
 EXO      OBI    CBB    HBI    .
 EXO      HBI    OBI    .      .
 EXO      CBD    CBC    CBE    .
 EXO      HBD    CBD    .      .
 EXO      OBK    CBD    HBK    .
 EXO      HBK    OBK    .      .
 EXO      CBE    CBD    CBF    .
 EXO      HBE1   CBE    .      .
 EXO      HBE2   CBE    .      .
 EXO      CBF    CBE    CBA    .
 EXO      CBH    CBF    HBH1   .
 EXO      HBH2   CBH    .      .
 EXO      HBH1   CBH    .      .
 EXO      CBA    CBF    OBG    .
 EXO      HBA    CBA    .      .
 EXO      OBG    CBA    HBG    .
 EXO      HBG    OBG    .      END
 EXO      CBA    CBB    .    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
 EXO      OBG    CBA       single      1.432    0.020
 EXO      HBG    OBG       single      0.967    0.020
 EXO      CBA    CBB       single      1.524    0.020
 EXO      CBA    CBF       single      1.500    0.020
 EXO      HBA    CBA       single      1.099    0.020
 EXO      OBI    CBB       single      1.432    0.020
 EXO      CBB    CBC       single      1.524    0.020
 EXO      HBB    CBB       single      1.099    0.020
 EXO      HBI    OBI       single      0.967    0.020
 EXO      CBH    CBF       double      1.320    0.020
 EXO      CBF    CBE       single      1.510    0.020
 EXO      HBH1   CBH       single      1.077    0.020
 EXO      HBH2   CBH       single      1.077    0.020
 EXO      CBE    CBD       single      1.524    0.020
 EXO      HBE1   CBE       single      1.092    0.020
 EXO      HBE2   CBE       single      1.092    0.020
 EXO      OBK    CBD       single      1.432    0.020
 EXO      CBD    CBC       single      1.524    0.020
 EXO      HBD    CBD       single      1.099    0.020
 EXO      HBK    OBK       single      0.967    0.020
 EXO      CBC    OBJ       single      1.432    0.020
 EXO      HBC    CBC       single      1.099    0.020
 EXO      HBJ    OBJ       single      0.967    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
 EXO      HBJ    OBJ    CBC     109.470    3.000
 EXO      OBJ    CBC    HBC     109.470    3.000
 EXO      OBJ    CBC    CBB     109.470    3.000
 EXO      OBJ    CBC    CBD     109.470    3.000
 EXO      HBC    CBC    CBB     108.340    3.000
 EXO      HBC    CBC    CBD     108.340    3.000
 EXO      CBB    CBC    CBD     111.000    3.000
 EXO      CBC    CBB    HBB     108.340    3.000
 EXO      CBC    CBB    OBI     109.470    3.000
 EXO      CBC    CBB    CBA     111.000    3.000
 EXO      HBB    CBB    OBI     109.470    3.000
 EXO      HBB    CBB    CBA     108.340    3.000
 EXO      OBI    CBB    CBA     109.470    3.000
 EXO      CBB    OBI    HBI     109.470    3.000
 EXO      CBC    CBD    HBD     108.340    3.000
 EXO      CBC    CBD    OBK     109.470    3.000
 EXO      CBC    CBD    CBE     111.000    3.000
 EXO      HBD    CBD    OBK     109.470    3.000
 EXO      HBD    CBD    CBE     108.340    3.000
 EXO      OBK    CBD    CBE     109.470    3.000
 EXO      CBD    OBK    HBK     109.470    3.000
 EXO      CBD    CBE    HBE1    109.470    3.000
 EXO      CBD    CBE    HBE2    109.470    3.000
 EXO      CBD    CBE    CBF     109.470    3.000
 EXO      HBE1   CBE    HBE2    107.900    3.000
 EXO      HBE1   CBE    CBF     109.470    3.000
 EXO      HBE2   CBE    CBF     109.470    3.000
 EXO      CBE    CBF    CBH     120.000    3.000
 EXO      CBE    CBF    CBA     120.000    3.000
 EXO      CBH    CBF    CBA     120.000    3.000
 EXO      CBF    CBH    HBH2    120.000    3.000
 EXO      CBF    CBH    HBH1    120.000    3.000
 EXO      HBH2   CBH    HBH1    120.000    3.000
 EXO      CBF    CBA    HBA     108.810    3.000
 EXO      CBF    CBA    OBG     109.470    3.000
 EXO      CBF    CBA    CBB     109.470    3.000
 EXO      HBA    CBA    OBG     109.470    3.000
 EXO      HBA    CBA    CBB     108.340    3.000
 EXO      OBG    CBA    CBB     109.470    3.000
 EXO      CBA    OBG    HBG     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
 EXO      var_1    HBJ    OBJ    CBC    CBD       59.659   20.000   1
 EXO      var_2    OBJ    CBC    CBB    OBI       60.000   20.000   3
 EXO      var_3    CBC    CBB    OBI    HBI      179.943   20.000   1
 EXO      var_4    OBJ    CBC    CBD    CBE      180.000   20.000   3
 EXO      var_5    CBC    CBD    OBK    HBK     -179.921   20.000   1
 EXO      var_6    CBC    CBD    CBE    CBF      -60.000   20.000   3
 EXO      var_7    CBD    CBE    CBF    CBA       60.000   20.000   3
 EXO      CONST_1  CBE    CBF    CBH    HBH1       0.112    0.000   0
 EXO      var_8    CBE    CBF    CBA    OBG      180.000   20.000   3
 EXO      var_9    CBF    CBA    CBB    CBC       60.000   20.000   3
 EXO      var_10   CBF    CBA    OBG    HBG      -60.048   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
 EXO      chir_01  CBA    OBG    CBB    CBF       negativ
 EXO      chir_02  CBB    CBA    OBI    CBC       positiv
 EXO      chir_03  CBD    CBE    OBK    CBC       negativ
 EXO      chir_04  CBC    CBB    CBD    OBJ       positiv
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
 EXO      plan-1    CBF       0.020
 EXO      plan-1    CBA       0.020
 EXO      plan-1    CBH       0.020
 EXO      plan-1    CBE       0.020
 EXO      plan-1    HBH1      0.020
 EXO      plan-1    HBH2      0.020
# ------------------------------------------------------
