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
DR8      DR8 'N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-A' non-polymer        23  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR8
#
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
 DR8           CAB    C    CH3       0.000      0.000    0.000    0.000
 DR8           HAB1   H    H         0.000     -0.070    0.986    0.379
 DR8           HAB2   H    H         0.000      0.929   -0.422    0.283
 DR8           HAB3   H    H         0.000     -0.071    0.022   -1.056
 DR8           NAC    N    NT        1.000     -1.094   -0.814    0.547
 DR8           CAA    C    CH3       0.000     -0.997   -2.182    0.022
 DR8           HAA3   H    H         0.000     -0.067   -2.603    0.305
 DR8           HAA2   H    H         0.000     -1.785   -2.769    0.417
 DR8           HAA1   H    H         0.000     -1.067   -2.161   -1.034
 DR8           CAK    C    CH3       0.000     -0.997   -0.844    2.013
 DR8           HAK3   H    H         0.000     -0.068   -1.266    2.296
 DR8           HAK2   H    H         0.000     -1.066    0.143    2.392
 DR8           HAK1   H    H         0.000     -1.786   -1.430    2.407
 DR8           CAD    C    CSP       0.000     -2.349   -0.244    0.164
 DR8           CAE    C    CSP       0.000     -3.379    0.223   -0.150
 DR8           CAF    C    CSP       0.000     -4.588    0.771   -0.519
 DR8           CAG    C    CSP       0.000     -5.618    1.238   -0.833
 DR8           CAH    C    CSP       0.000     -6.826    1.786   -1.201
 DR8           CAI    C    CSP       0.000     -7.856    2.254   -1.516
 DR8           CAJ    C    CH3       0.000     -9.148    2.840   -1.910
 DR8           HAJ3   H    H         0.000     -8.979    3.707   -2.493
 DR8           HAJ2   H    H         0.000     -9.697    2.134   -2.477
 DR8           HAJ1   H    H         0.000     -9.697    3.099   -1.042
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
 DR8      CAB    n/a    NAC    START
 DR8      HAB1   CAB    .      .
 DR8      HAB2   CAB    .      .
 DR8      HAB3   CAB    .      .
 DR8      NAC    CAB    CAD    .
 DR8      CAA    NAC    HAA1   .
 DR8      HAA3   CAA    .      .
 DR8      HAA2   CAA    .      .
 DR8      HAA1   CAA    .      .
 DR8      CAK    NAC    HAK1   .
 DR8      HAK3   CAK    .      .
 DR8      HAK2   CAK    .      .
 DR8      HAK1   CAK    .      .
 DR8      CAD    NAC    CAE    .
 DR8      CAE    CAD    CAF    .
 DR8      CAF    CAE    CAG    .
 DR8      CAG    CAF    CAH    .
 DR8      CAH    CAG    CAI    .
 DR8      CAI    CAH    CAJ    .
 DR8      CAJ    CAI    HAJ1   .
 DR8      HAJ3   CAJ    .      .
 DR8      HAJ2   CAJ    .      .
 DR8      HAJ1   CAJ    .      END
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
 DR8      CAJ    CAI       single      1.470    0.020
 DR8      HAJ1   CAJ       single      1.059    0.020
 DR8      HAJ2   CAJ       single      1.059    0.020
 DR8      HAJ3   CAJ       single      1.059    0.020
 DR8      CAI    CAH       triple      1.180    0.020
 DR8      CAH    CAG       single      1.377    0.020
 DR8      CAG    CAF       triple      1.180    0.020
 DR8      CAF    CAE       single      1.377    0.020
 DR8      CAE    CAD       triple      1.180    0.020
 DR8      CAD    NAC       single      1.300    0.020
 DR8      CAK    NAC       single      1.469    0.020
 DR8      CAA    NAC       single      1.469    0.020
 DR8      NAC    CAB       single      1.469    0.020
 DR8      HAK1   CAK       single      1.059    0.020
 DR8      HAK2   CAK       single      1.059    0.020
 DR8      HAK3   CAK       single      1.059    0.020
 DR8      HAA1   CAA       single      1.059    0.020
 DR8      HAA2   CAA       single      1.059    0.020
 DR8      HAA3   CAA       single      1.059    0.020
 DR8      HAB1   CAB       single      1.059    0.020
 DR8      HAB2   CAB       single      1.059    0.020
 DR8      HAB3   CAB       single      1.059    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
 DR8      HAB1   CAB    HAB2    109.470    3.000
 DR8      HAB1   CAB    HAB3    109.470    3.000
 DR8      HAB2   CAB    HAB3    109.470    3.000
 DR8      HAB1   CAB    NAC     109.470    3.000
 DR8      HAB2   CAB    NAC     109.470    3.000
 DR8      HAB3   CAB    NAC     109.470    3.000
 DR8      CAB    NAC    CAA     109.470    3.000
 DR8      CAB    NAC    CAK     109.470    3.000
 DR8      CAB    NAC    CAD     109.500    3.000
 DR8      CAA    NAC    CAK     109.470    3.000
 DR8      CAA    NAC    CAD     109.500    3.000
 DR8      CAK    NAC    CAD     109.500    3.000
 DR8      NAC    CAA    HAA3    109.470    3.000
 DR8      NAC    CAA    HAA2    109.470    3.000
 DR8      NAC    CAA    HAA1    109.470    3.000
 DR8      HAA3   CAA    HAA2    109.470    3.000
 DR8      HAA3   CAA    HAA1    109.470    3.000
 DR8      HAA2   CAA    HAA1    109.470    3.000
 DR8      NAC    CAK    HAK3    109.470    3.000
 DR8      NAC    CAK    HAK2    109.470    3.000
 DR8      NAC    CAK    HAK1    109.470    3.000
 DR8      HAK3   CAK    HAK2    109.470    3.000
 DR8      HAK3   CAK    HAK1    109.470    3.000
 DR8      HAK2   CAK    HAK1    109.470    3.000
 DR8      NAC    CAD    CAE     180.000    3.000
 DR8      CAD    CAE    CAF     180.000    3.000
 DR8      CAE    CAF    CAG     180.000    3.000
 DR8      CAF    CAG    CAH     180.000    3.000
 DR8      CAG    CAH    CAI     180.000    3.000
 DR8      CAH    CAI    CAJ     180.000    3.000
 DR8      CAI    CAJ    HAJ3    109.470    3.000
 DR8      CAI    CAJ    HAJ2    109.470    3.000
 DR8      CAI    CAJ    HAJ1    109.470    3.000
 DR8      HAJ3   CAJ    HAJ2    109.470    3.000
 DR8      HAJ3   CAJ    HAJ1    109.470    3.000
 DR8      HAJ2   CAJ    HAJ1    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
 DR8      var_1    HAB3   CAB    NAC    CAD      -59.963   20.000   1
 DR8      var_2    CAB    NAC    CAA    HAA1     -60.046   20.000   1
 DR8      var_3    CAB    NAC    CAK    HAK1     179.981   20.000   1
 DR8      var_4    CAB    NAC    CAD    CAE        0.000   20.000   1
 DR8      var_5    NAC    CAD    CAE    CAF        0.000   20.000   1
 DR8      var_6    CAD    CAE    CAF    CAG        0.000   20.000   1
 DR8      var_7    CAE    CAF    CAG    CAH        0.000   20.000   1
 DR8      var_8    CAF    CAG    CAH    CAI        0.000   20.000   1
 DR8      var_9    CAG    CAH    CAI    CAJ        0.000   20.000   1
 DR8      var_10   CAH    CAI    CAJ    HAJ1      60.012   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
 DR8      chir_01  NAC    CAD    CAK    CAA       negativ
# ------------------------------------------------------
