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
DRE      DRE 'N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE  ' non-polymer        44  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRE
#
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
 DRE           NAO    N    NH2       0.000      0.000    0.000    0.000
 DRE           HAO1   H    H         0.000     -0.049   -1.012    0.012
 DRE           HAO2   H    H         0.000      0.906    0.453   -0.007
 DRE           CAN    C    CH2       0.000     -1.231    0.802   -0.007
 DRE           HAN1   H    H         0.000     -1.255    1.423   -0.905
 DRE           HAN2   H    H         0.000     -1.253    1.443    0.877
 DRE           CAM    C    CH2       0.000     -2.446   -0.128    0.005
 DRE           HAM1   H    H         0.000     -2.420   -0.749    0.903
 DRE           HAM2   H    H         0.000     -2.422   -0.768   -0.880
 DRE           CAL    C    CH2       0.000     -3.727    0.708   -0.002
 DRE           HAL1   H    H         0.000     -3.752    1.328   -0.901
 DRE           HAL2   H    H         0.000     -3.748    1.349    0.882
 DRE           CAK    C    CH2       0.000     -4.943   -0.222    0.011
 DRE           HAK1   H    H         0.000     -4.916   -0.842    0.909
 DRE           HAK2   H    H         0.000     -4.919   -0.863   -0.873
 DRE           CAJ    C    CH2       0.000     -6.224    0.613    0.004
 DRE           HAJ1   H    H         0.000     -6.248    1.234   -0.894
 DRE           HAJ2   H    H         0.000     -6.246    1.253    0.888
 DRE           CAI    C    CH2       0.000     -7.439   -0.317    0.016
 DRE           HAI1   H    H         0.000     -7.412   -0.938    0.914
 DRE           HAI2   H    H         0.000     -7.415   -0.958   -0.869
 DRE           NAH    N    NH1       0.000     -8.670    0.485    0.008
 DRE           HAH    H    H         0.000     -8.733    1.493   -0.003
 DRE           CAG    C    CH2       0.000     -9.792   -0.464    0.021
 DRE           HAG1   H    H         0.000     -9.735   -1.082    0.919
 DRE           HAG2   H    H         0.000     -9.738   -1.102   -0.863
 DRE           CAF    C    CH2       0.000    -11.113    0.309    0.015
 DRE           HAF1   H    H         0.000    -11.168    0.928   -0.883
 DRE           HAF2   H    H         0.000    -11.164    0.947    0.900
 DRE           CAE    C    CH2       0.000    -12.281   -0.678    0.028
 DRE           HAE1   H    H         0.000    -12.224   -1.297    0.926
 DRE           HAE2   H    H         0.000    -12.226   -1.317   -0.856
 DRE           CAD    C    CH2       0.000    -13.602    0.094    0.021
 DRE           HAD1   H    H         0.000    -13.657    0.713   -0.877
 DRE           HAD2   H    H         0.000    -13.654    0.733    0.905
 DRE           CAC    C    CH2       0.000    -14.770   -0.894    0.034
 DRE           HAC1   H    H         0.000    -14.713   -1.513    0.932
 DRE           HAC2   H    H         0.000    -14.716   -1.533   -0.851
 DRE           CAB    C    CH2       0.000    -16.090   -0.122    0.028
 DRE           HAB1   H    H         0.000    -16.145    0.497   -0.870
 DRE           HAB2   H    H         0.000    -16.142    0.517    0.912
 DRE           NAA    N    NH2       0.000    -17.213   -1.070    0.041
 DRE           HAA2   H    H         0.000    -17.039   -2.069    0.052
 DRE           HAA1   H    H         0.000    -18.168   -0.733    0.038
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
 DRE      NAO    n/a    CAN    START
 DRE      HAO1   NAO    .      .
 DRE      HAO2   NAO    .      .
 DRE      CAN    NAO    CAM    .
 DRE      HAN1   CAN    .      .
 DRE      HAN2   CAN    .      .
 DRE      CAM    CAN    CAL    .
 DRE      HAM1   CAM    .      .
 DRE      HAM2   CAM    .      .
 DRE      CAL    CAM    CAK    .
 DRE      HAL1   CAL    .      .
 DRE      HAL2   CAL    .      .
 DRE      CAK    CAL    CAJ    .
 DRE      HAK1   CAK    .      .
 DRE      HAK2   CAK    .      .
 DRE      CAJ    CAK    CAI    .
 DRE      HAJ1   CAJ    .      .
 DRE      HAJ2   CAJ    .      .
 DRE      CAI    CAJ    NAH    .
 DRE      HAI1   CAI    .      .
 DRE      HAI2   CAI    .      .
 DRE      NAH    CAI    CAG    .
 DRE      HAH    NAH    .      .
 DRE      CAG    NAH    CAF    .
 DRE      HAG1   CAG    .      .
 DRE      HAG2   CAG    .      .
 DRE      CAF    CAG    CAE    .
 DRE      HAF1   CAF    .      .
 DRE      HAF2   CAF    .      .
 DRE      CAE    CAF    CAD    .
 DRE      HAE1   CAE    .      .
 DRE      HAE2   CAE    .      .
 DRE      CAD    CAE    CAC    .
 DRE      HAD1   CAD    .      .
 DRE      HAD2   CAD    .      .
 DRE      CAC    CAD    CAB    .
 DRE      HAC1   CAC    .      .
 DRE      HAC2   CAC    .      .
 DRE      CAB    CAC    NAA    .
 DRE      HAB1   CAB    .      .
 DRE      HAB2   CAB    .      .
 DRE      NAA    CAB    HAA1   .
 DRE      HAA2   NAA    .      .
 DRE      HAA1   NAA    .      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
 DRE      NAA    CAB       single      1.450    0.020
 DRE      HAA1   NAA       single      1.010    0.020
 DRE      HAA2   NAA       single      1.010    0.020
 DRE      CAB    CAC       single      1.524    0.020
 DRE      HAB1   CAB       single      1.092    0.020
 DRE      HAB2   CAB       single      1.092    0.020
 DRE      CAC    CAD       single      1.524    0.020
 DRE      HAC1   CAC       single      1.092    0.020
 DRE      HAC2   CAC       single      1.092    0.020
 DRE      CAD    CAE       single      1.524    0.020
 DRE      HAD1   CAD       single      1.092    0.020
 DRE      HAD2   CAD       single      1.092    0.020
 DRE      CAE    CAF       single      1.524    0.020
 DRE      HAE1   CAE       single      1.092    0.020
 DRE      HAE2   CAE       single      1.092    0.020
 DRE      CAF    CAG       single      1.524    0.020
 DRE      HAF1   CAF       single      1.092    0.020
 DRE      HAF2   CAF       single      1.092    0.020
 DRE      CAG    NAH       single      1.450    0.020
 DRE      HAG1   CAG       single      1.092    0.020
 DRE      HAG2   CAG       single      1.092    0.020
 DRE      NAH    CAI       single      1.450    0.020
 DRE      HAH    NAH       single      1.010    0.020
 DRE      CAI    CAJ       single      1.524    0.020
 DRE      HAI1   CAI       single      1.092    0.020
 DRE      HAI2   CAI       single      1.092    0.020
 DRE      CAJ    CAK       single      1.524    0.020
 DRE      HAJ1   CAJ       single      1.092    0.020
 DRE      HAJ2   CAJ       single      1.092    0.020
 DRE      CAK    CAL       single      1.524    0.020
 DRE      HAK1   CAK       single      1.092    0.020
 DRE      HAK2   CAK       single      1.092    0.020
 DRE      CAL    CAM       single      1.524    0.020
 DRE      HAL1   CAL       single      1.092    0.020
 DRE      HAL2   CAL       single      1.092    0.020
 DRE      CAM    CAN       single      1.524    0.020
 DRE      HAM1   CAM       single      1.092    0.020
 DRE      HAM2   CAM       single      1.092    0.020
 DRE      CAN    NAO       single      1.450    0.020
 DRE      HAN1   CAN       single      1.092    0.020
 DRE      HAN2   CAN       single      1.092    0.020
 DRE      HAO1   NAO       single      1.010    0.020
 DRE      HAO2   NAO       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
 DRE      HAO1   NAO    HAO2    120.000    3.000
 DRE      HAO1   NAO    CAN     120.000    3.000
 DRE      HAO2   NAO    CAN     120.000    3.000
 DRE      NAO    CAN    HAN1    109.470    3.000
 DRE      NAO    CAN    HAN2    109.470    3.000
 DRE      NAO    CAN    CAM     109.470    3.000
 DRE      HAN1   CAN    HAN2    107.900    3.000
 DRE      HAN1   CAN    CAM     109.470    3.000
 DRE      HAN2   CAN    CAM     109.470    3.000
 DRE      CAN    CAM    HAM1    109.470    3.000
 DRE      CAN    CAM    HAM2    109.470    3.000
 DRE      CAN    CAM    CAL     111.000    3.000
 DRE      HAM1   CAM    HAM2    107.900    3.000
 DRE      HAM1   CAM    CAL     109.470    3.000
 DRE      HAM2   CAM    CAL     109.470    3.000
 DRE      CAM    CAL    HAL1    109.470    3.000
 DRE      CAM    CAL    HAL2    109.470    3.000
 DRE      CAM    CAL    CAK     111.000    3.000
 DRE      HAL1   CAL    HAL2    107.900    3.000
 DRE      HAL1   CAL    CAK     109.470    3.000
 DRE      HAL2   CAL    CAK     109.470    3.000
 DRE      CAL    CAK    HAK1    109.470    3.000
 DRE      CAL    CAK    HAK2    109.470    3.000
 DRE      CAL    CAK    CAJ     111.000    3.000
 DRE      HAK1   CAK    HAK2    107.900    3.000
 DRE      HAK1   CAK    CAJ     109.470    3.000
 DRE      HAK2   CAK    CAJ     109.470    3.000
 DRE      CAK    CAJ    HAJ1    109.470    3.000
 DRE      CAK    CAJ    HAJ2    109.470    3.000
 DRE      CAK    CAJ    CAI     111.000    3.000
 DRE      HAJ1   CAJ    HAJ2    107.900    3.000
 DRE      HAJ1   CAJ    CAI     109.470    3.000
 DRE      HAJ2   CAJ    CAI     109.470    3.000
 DRE      CAJ    CAI    HAI1    109.470    3.000
 DRE      CAJ    CAI    HAI2    109.470    3.000
 DRE      CAJ    CAI    NAH     112.000    3.000
 DRE      HAI1   CAI    HAI2    107.900    3.000
 DRE      HAI1   CAI    NAH     109.470    3.000
 DRE      HAI2   CAI    NAH     109.470    3.000
 DRE      CAI    NAH    HAH     118.500    3.000
 DRE      CAI    NAH    CAG     120.000    3.000
 DRE      HAH    NAH    CAG     118.500    3.000
 DRE      NAH    CAG    HAG1    109.470    3.000
 DRE      NAH    CAG    HAG2    109.470    3.000
 DRE      NAH    CAG    CAF     112.000    3.000
 DRE      HAG1   CAG    HAG2    107.900    3.000
 DRE      HAG1   CAG    CAF     109.470    3.000
 DRE      HAG2   CAG    CAF     109.470    3.000
 DRE      CAG    CAF    HAF1    109.470    3.000
 DRE      CAG    CAF    HAF2    109.470    3.000
 DRE      CAG    CAF    CAE     111.000    3.000
 DRE      HAF1   CAF    HAF2    107.900    3.000
 DRE      HAF1   CAF    CAE     109.470    3.000
 DRE      HAF2   CAF    CAE     109.470    3.000
 DRE      CAF    CAE    HAE1    109.470    3.000
 DRE      CAF    CAE    HAE2    109.470    3.000
 DRE      CAF    CAE    CAD     111.000    3.000
 DRE      HAE1   CAE    HAE2    107.900    3.000
 DRE      HAE1   CAE    CAD     109.470    3.000
 DRE      HAE2   CAE    CAD     109.470    3.000
 DRE      CAE    CAD    HAD1    109.470    3.000
 DRE      CAE    CAD    HAD2    109.470    3.000
 DRE      CAE    CAD    CAC     111.000    3.000
 DRE      HAD1   CAD    HAD2    107.900    3.000
 DRE      HAD1   CAD    CAC     109.470    3.000
 DRE      HAD2   CAD    CAC     109.470    3.000
 DRE      CAD    CAC    HAC1    109.470    3.000
 DRE      CAD    CAC    HAC2    109.470    3.000
 DRE      CAD    CAC    CAB     111.000    3.000
 DRE      HAC1   CAC    HAC2    107.900    3.000
 DRE      HAC1   CAC    CAB     109.470    3.000
 DRE      HAC2   CAC    CAB     109.470    3.000
 DRE      CAC    CAB    HAB1    109.470    3.000
 DRE      CAC    CAB    HAB2    109.470    3.000
 DRE      CAC    CAB    NAA     109.470    3.000
 DRE      HAB1   CAB    HAB2    107.900    3.000
 DRE      HAB1   CAB    NAA     109.470    3.000
 DRE      HAB2   CAB    NAA     109.470    3.000
 DRE      CAB    NAA    HAA2    120.000    3.000
 DRE      CAB    NAA    HAA1    120.000    3.000
 DRE      HAA2   NAA    HAA1    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
 DRE      var_1    HAO2   NAO    CAN    CAM      179.964   20.000   1
 DRE      var_2    NAO    CAN    CAM    CAL      179.983   20.000   3
 DRE      var_3    CAN    CAM    CAL    CAK     -179.960   20.000   3
 DRE      var_4    CAM    CAL    CAK    CAJ     -180.000   20.000   3
 DRE      var_5    CAL    CAK    CAJ    CAI      179.960   20.000   3
 DRE      var_6    CAK    CAJ    CAI    NAH     -179.984   20.000   3
 DRE      var_7    CAJ    CAI    NAH    CAG     -179.971   20.000   3
 DRE      var_8    CAI    NAH    CAG    CAF      179.971   20.000   3
 DRE      var_9    NAH    CAG    CAF    CAE      179.984   20.000   3
 DRE      var_10   CAG    CAF    CAE    CAD     -179.960   20.000   3
 DRE      var_11   CAF    CAE    CAD    CAC      180.000   20.000   3
 DRE      var_12   CAE    CAD    CAC    CAB      179.960   20.000   3
 DRE      var_13   CAD    CAC    CAB    NAA     -179.983   20.000   3
 DRE      var_14   CAC    CAB    NAA    HAA1    -179.964   20.000   1
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
 DRE      plan-1    NAA       0.020
 DRE      plan-1    CAB       0.020
 DRE      plan-1    HAA1      0.020
 DRE      plan-1    HAA2      0.020
 DRE      plan-2    NAH       0.020
 DRE      plan-2    CAG       0.020
 DRE      plan-2    CAI       0.020
 DRE      plan-2    HAH       0.020
 DRE      plan-3    NAO       0.020
 DRE      plan-3    CAN       0.020
 DRE      plan-3    HAO1      0.020
 DRE      plan-3    HAO2      0.020
# ------------------------------------------------------
