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
DR0      DR0 'N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-' non-polymer        33  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR0
#
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
 DR0           OAA    O    OH1       0.000      0.000    0.000    0.000
 DR0           HAA    H    H         0.000      0.777    0.576    0.000
 DR0           CAB    C    CH2       0.000     -1.184    0.799    0.000
 DR0           HAB1   H    H         0.000     -1.197    1.430   -0.891
 DR0           HAB2   H    H         0.000     -1.197    1.430    0.891
 DR0           NAD    N    NT        1.000     -2.365   -0.075    0.000
 DR0           CAK    C    CH3       0.000     -2.346   -0.922   -1.199
 DR0           HAK3   H    H         0.000     -1.468   -1.514   -1.199
 DR0           HAK2   H    H         0.000     -3.197   -1.552   -1.199
 DR0           HAK1   H    H         0.000     -2.359   -0.311   -2.064
 DR0           CAC    C    CH3       0.000     -2.346   -0.922    1.199
 DR0           HAC3   H    H         0.000     -1.468   -1.514    1.199
 DR0           HAC2   H    H         0.000     -2.359   -0.311    2.064
 DR0           HAC1   H    H         0.000     -3.197   -1.552    1.199
 DR0           CAE    C    CH2       0.000     -3.582    0.748    0.000
 DR0           HAE1   H    H         0.000     -3.594    1.378   -0.891
 DR0           HAE2   H    H         0.000     -3.594    1.378    0.891
 DR0           CAF    C    CH2       0.000     -4.813   -0.163    0.000
 DR0           HAF1   H    H         0.000     -4.798   -0.794    0.891
 DR0           HAF2   H    H         0.000     -4.798   -0.794   -0.891
 DR0           CAG    C    CH2       0.000     -6.081    0.693    0.000
 DR0           HAG1   H    H         0.000     -6.093    1.324   -0.891
 DR0           HAG2   H    H         0.000     -6.093    1.324    0.891
 DR0           CAH    C    CH2       0.000     -7.310   -0.217    0.000
 DR0           HAH1   H    H         0.000     -7.296   -0.848    0.891
 DR0           HAH2   H    H         0.000     -7.296   -0.848   -0.891
 DR0           CAI    C    CH2       0.000     -8.578    0.639    0.000
 DR0           HAI1   H    H         0.000     -8.591    1.270   -0.891
 DR0           HAI2   H    H         0.000     -8.591    1.270    0.891
 DR0           CAJ    C    CH3       0.000     -9.808   -0.272    0.000
 DR0           HAJ3   H    H         0.000     -9.798   -0.886   -0.865
 DR0           HAJ2   H    H         0.000     -9.798   -0.886    0.865
 DR0           HAJ1   H    H         0.000    -10.689    0.318    0.000
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
 DR0      OAA    n/a    CAB    START
 DR0      HAA    OAA    .      .
 DR0      CAB    OAA    NAD    .
 DR0      HAB1   CAB    .      .
 DR0      HAB2   CAB    .      .
 DR0      NAD    CAB    CAE    .
 DR0      CAK    NAD    HAK1   .
 DR0      HAK3   CAK    .      .
 DR0      HAK2   CAK    .      .
 DR0      HAK1   CAK    .      .
 DR0      CAC    NAD    HAC1   .
 DR0      HAC3   CAC    .      .
 DR0      HAC2   CAC    .      .
 DR0      HAC1   CAC    .      .
 DR0      CAE    NAD    CAF    .
 DR0      HAE1   CAE    .      .
 DR0      HAE2   CAE    .      .
 DR0      CAF    CAE    CAG    .
 DR0      HAF1   CAF    .      .
 DR0      HAF2   CAF    .      .
 DR0      CAG    CAF    CAH    .
 DR0      HAG1   CAG    .      .
 DR0      HAG2   CAG    .      .
 DR0      CAH    CAG    CAI    .
 DR0      HAH1   CAH    .      .
 DR0      HAH2   CAH    .      .
 DR0      CAI    CAH    CAJ    .
 DR0      HAI1   CAI    .      .
 DR0      HAI2   CAI    .      .
 DR0      CAJ    CAI    HAJ1   .
 DR0      HAJ3   CAJ    .      .
 DR0      HAJ2   CAJ    .      .
 DR0      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
 DR0      CAJ    CAI       single      1.513    0.020
 DR0      HAJ1   CAJ       single      1.059    0.020
 DR0      HAJ2   CAJ       single      1.059    0.020
 DR0      HAJ3   CAJ       single      1.059    0.020
 DR0      CAI    CAH       single      1.524    0.020
 DR0      HAI1   CAI       single      1.092    0.020
 DR0      HAI2   CAI       single      1.092    0.020
 DR0      CAH    CAG       single      1.524    0.020
 DR0      HAH1   CAH       single      1.092    0.020
 DR0      HAH2   CAH       single      1.092    0.020
 DR0      CAG    CAF       single      1.524    0.020
 DR0      HAG1   CAG       single      1.092    0.020
 DR0      HAG2   CAG       single      1.092    0.020
 DR0      CAF    CAE       single      1.524    0.020
 DR0      HAF1   CAF       single      1.092    0.020
 DR0      HAF2   CAF       single      1.092    0.020
 DR0      CAE    NAD       single      1.469    0.020
 DR0      HAE1   CAE       single      1.092    0.020
 DR0      HAE2   CAE       single      1.092    0.020
 DR0      CAC    NAD       single      1.469    0.020
 DR0      CAK    NAD       single      1.469    0.020
 DR0      NAD    CAB       single      1.469    0.020
 DR0      HAC1   CAC       single      1.059    0.020
 DR0      HAC2   CAC       single      1.059    0.020
 DR0      HAC3   CAC       single      1.059    0.020
 DR0      HAK1   CAK       single      1.059    0.020
 DR0      HAK2   CAK       single      1.059    0.020
 DR0      HAK3   CAK       single      1.059    0.020
 DR0      CAB    OAA       single      1.432    0.020
 DR0      HAB1   CAB       single      1.092    0.020
 DR0      HAB2   CAB       single      1.092    0.020
 DR0      HAA    OAA       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
 DR0      HAA    OAA    CAB     109.470    3.000
 DR0      OAA    CAB    HAB1    109.470    3.000
 DR0      OAA    CAB    HAB2    109.470    3.000
 DR0      OAA    CAB    NAD     109.500    3.000
 DR0      HAB1   CAB    HAB2    107.900    3.000
 DR0      HAB1   CAB    NAD     109.470    3.000
 DR0      HAB2   CAB    NAD     109.470    3.000
 DR0      CAB    NAD    CAK     109.470    3.000
 DR0      CAB    NAD    CAC     109.470    3.000
 DR0      CAB    NAD    CAE     109.470    3.000
 DR0      CAK    NAD    CAC     109.470    3.000
 DR0      CAK    NAD    CAE     109.470    3.000
 DR0      CAC    NAD    CAE     109.470    3.000
 DR0      NAD    CAK    HAK3    109.470    3.000
 DR0      NAD    CAK    HAK2    109.470    3.000
 DR0      NAD    CAK    HAK1    109.470    3.000
 DR0      HAK3   CAK    HAK2    109.470    3.000
 DR0      HAK3   CAK    HAK1    109.470    3.000
 DR0      HAK2   CAK    HAK1    109.470    3.000
 DR0      NAD    CAC    HAC3    109.470    3.000
 DR0      NAD    CAC    HAC2    109.470    3.000
 DR0      NAD    CAC    HAC1    109.470    3.000
 DR0      HAC3   CAC    HAC2    109.470    3.000
 DR0      HAC3   CAC    HAC1    109.470    3.000
 DR0      HAC2   CAC    HAC1    109.470    3.000
 DR0      NAD    CAE    HAE1    109.470    3.000
 DR0      NAD    CAE    HAE2    109.470    3.000
 DR0      NAD    CAE    CAF     109.470    3.000
 DR0      HAE1   CAE    HAE2    107.900    3.000
 DR0      HAE1   CAE    CAF     109.470    3.000
 DR0      HAE2   CAE    CAF     109.470    3.000
 DR0      CAE    CAF    HAF1    109.470    3.000
 DR0      CAE    CAF    HAF2    109.470    3.000
 DR0      CAE    CAF    CAG     111.000    3.000
 DR0      HAF1   CAF    HAF2    107.900    3.000
 DR0      HAF1   CAF    CAG     109.470    3.000
 DR0      HAF2   CAF    CAG     109.470    3.000
 DR0      CAF    CAG    HAG1    109.470    3.000
 DR0      CAF    CAG    HAG2    109.470    3.000
 DR0      CAF    CAG    CAH     111.000    3.000
 DR0      HAG1   CAG    HAG2    107.900    3.000
 DR0      HAG1   CAG    CAH     109.470    3.000
 DR0      HAG2   CAG    CAH     109.470    3.000
 DR0      CAG    CAH    HAH1    109.470    3.000
 DR0      CAG    CAH    HAH2    109.470    3.000
 DR0      CAG    CAH    CAI     111.000    3.000
 DR0      HAH1   CAH    HAH2    107.900    3.000
 DR0      HAH1   CAH    CAI     109.470    3.000
 DR0      HAH2   CAH    CAI     109.470    3.000
 DR0      CAH    CAI    HAI1    109.470    3.000
 DR0      CAH    CAI    HAI2    109.470    3.000
 DR0      CAH    CAI    CAJ     111.000    3.000
 DR0      HAI1   CAI    HAI2    107.900    3.000
 DR0      HAI1   CAI    CAJ     109.470    3.000
 DR0      HAI2   CAI    CAJ     109.470    3.000
 DR0      CAI    CAJ    HAJ3    109.470    3.000
 DR0      CAI    CAJ    HAJ2    109.470    3.000
 DR0      CAI    CAJ    HAJ1    109.470    3.000
 DR0      HAJ3   CAJ    HAJ2    109.470    3.000
 DR0      HAJ3   CAJ    HAJ1    109.470    3.000
 DR0      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
 DR0      var_1    HAA    OAA    CAB    NAD      180.000   20.000   1
 DR0      var_2    OAA    CAB    NAD    CAE      180.000   20.000   1
 DR0      var_3    CAB    NAD    CAK    HAK1     -60.008   20.000   1
 DR0      var_4    CAB    NAD    CAC    HAC1    -179.996   20.000   1
 DR0      var_5    CAB    NAD    CAE    CAF      180.000   20.000   1
 DR0      var_6    NAD    CAE    CAF    CAG      180.000   20.000   3
 DR0      var_7    CAE    CAF    CAG    CAH      180.000   20.000   3
 DR0      var_8    CAF    CAG    CAH    CAI      180.000   20.000   3
 DR0      var_9    CAG    CAH    CAI    CAJ      180.000   20.000   3
 DR0      var_10   CAH    CAI    CAJ    HAJ1     180.000   20.000   3
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
 DR0      chir_01  NAD    CAE    CAC    CAK       negativ
# ------------------------------------------------------
