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
SP5      SP5 'N-[3-({4-[(3-aminopropyl)amino]butyl' non-polymer        45  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SP5
#
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
 SP5           OAA    O    O         0.000      0.000    0.000    0.000
 SP5           CAC    C    C         0.000     -0.303   -1.174    0.011
 SP5           CAB    C    CH3       0.000      0.772   -2.230    0.020
 SP5           HABB   H    H         0.000      0.418   -3.100   -0.470
 SP5           HABA   H    H         0.000      1.630   -1.867   -0.484
 SP5           HAB    H    H         0.000      1.026   -2.468    1.021
 SP5           NAD    N    NH1       0.000     -1.602   -1.535    0.015
 SP5           HNAD   H    H         0.000     -1.854   -2.513    0.025
 SP5           CAE    C    CH2       0.000     -2.647   -0.508    0.006
 SP5           HAE    H    H         0.000     -2.546    0.106   -0.892
 SP5           HAEA   H    H         0.000     -2.545    0.124    0.891
 SP5           CAF    C    CH2       0.000     -4.022   -1.180    0.013
 SP5           HAF    H    H         0.000     -4.121   -1.794    0.911
 SP5           HAFA   H    H         0.000     -4.122   -1.812   -0.872
 SP5           CAG    C    CH2       0.000     -5.113   -0.108    0.003
 SP5           HAG    H    H         0.000     -5.012    0.505   -0.895
 SP5           HAGA   H    H         0.000     -5.011    0.524    0.887
 SP5           NAH    N    NH1       0.000     -6.433   -0.753    0.010
 SP5           HNAH   H    H         0.000     -6.582   -1.752    0.020
 SP5           CAI    C    CH2       0.000     -7.508    0.247    0.001
 SP5           HAI    H    H         0.000     -7.423    0.864   -0.897
 SP5           HAIA   H    H         0.000     -7.422    0.881    0.886
 SP5           CAJ    C    CH2       0.000     -8.865   -0.461    0.008
 SP5           HAJ    H    H         0.000     -8.948   -1.078    0.905
 SP5           HAJA   H    H         0.000     -8.948   -1.095   -0.877
 SP5           CAK    C    CH2       0.000     -9.985    0.582   -0.002
 SP5           HAK    H    H         0.000     -9.900    1.198   -0.899
 SP5           HAKA   H    H         0.000     -9.899    1.216    0.883
 SP5           CAL    C    CH2       0.000    -11.340   -0.127    0.006
 SP5           HAL    H    H         0.000    -11.423   -0.744    0.903
 SP5           HALA   H    H         0.000    -11.424   -0.760   -0.880
 SP5           NAM    N    NH1       0.000    -12.416    0.874   -0.003
 SP5           HNAM   H    H         0.000    -12.268    1.873   -0.012
 SP5           CAN    C    CH2       0.000    -13.735    0.229    0.004
 SP5           HAN    H    H         0.000    -13.835   -0.386    0.901
 SP5           HANA   H    H         0.000    -13.835   -0.402   -0.882
 SP5           CAO    C    CH2       0.000    -14.827    1.301   -0.006
 SP5           HAO    H    H         0.000    -14.725    1.915   -0.903
 SP5           HAOA   H    H         0.000    -14.724    1.932    0.880
 SP5           CAP    C    CH2       0.000    -16.202    0.629    0.001
 SP5           HAP    H    H         0.000    -16.302    0.014    0.898
 SP5           HAPA   H    H         0.000    -16.302   -0.003   -0.885
 SP5           NAQ    N    NH2       0.000    -17.249    1.658   -0.009
 SP5           HNAA   H    H         0.000    -17.956    1.675    0.717
 SP5           HNAQ   H    H         0.000    -17.272    2.358   -0.741
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
 SP5      OAA    n/a    CAC    START
 SP5      CAC    OAA    NAD    .
 SP5      CAB    CAC    HAB    .
 SP5      HABB   CAB    .      .
 SP5      HABA   CAB    .      .
 SP5      HAB    CAB    .      .
 SP5      NAD    CAC    CAE    .
 SP5      HNAD   NAD    .      .
 SP5      CAE    NAD    CAF    .
 SP5      HAE    CAE    .      .
 SP5      HAEA   CAE    .      .
 SP5      CAF    CAE    CAG    .
 SP5      HAF    CAF    .      .
 SP5      HAFA   CAF    .      .
 SP5      CAG    CAF    NAH    .
 SP5      HAG    CAG    .      .
 SP5      HAGA   CAG    .      .
 SP5      NAH    CAG    CAI    .
 SP5      HNAH   NAH    .      .
 SP5      CAI    NAH    CAJ    .
 SP5      HAI    CAI    .      .
 SP5      HAIA   CAI    .      .
 SP5      CAJ    CAI    CAK    .
 SP5      HAJ    CAJ    .      .
 SP5      HAJA   CAJ    .      .
 SP5      CAK    CAJ    CAL    .
 SP5      HAK    CAK    .      .
 SP5      HAKA   CAK    .      .
 SP5      CAL    CAK    NAM    .
 SP5      HAL    CAL    .      .
 SP5      HALA   CAL    .      .
 SP5      NAM    CAL    CAN    .
 SP5      HNAM   NAM    .      .
 SP5      CAN    NAM    CAO    .
 SP5      HAN    CAN    .      .
 SP5      HANA   CAN    .      .
 SP5      CAO    CAN    CAP    .
 SP5      HAO    CAO    .      .
 SP5      HAOA   CAO    .      .
 SP5      CAP    CAO    NAQ    .
 SP5      HAP    CAP    .      .
 SP5      HAPA   CAP    .      .
 SP5      NAQ    CAP    HNAQ   .
 SP5      HNAA   NAQ    .      .
 SP5      HNAQ   NAQ    .      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
 SP5      CAB    CAC       single      1.500    0.020
 SP5      CAC    OAA       double      1.220    0.020
 SP5      NAD    CAC       single      1.330    0.020
 SP5      CAE    NAD       single      1.450    0.020
 SP5      CAF    CAE       single      1.524    0.020
 SP5      CAG    CAF       single      1.524    0.020
 SP5      NAH    CAG       single      1.450    0.020
 SP5      CAI    NAH       single      1.450    0.020
 SP5      CAJ    CAI       single      1.524    0.020
 SP5      CAK    CAJ       single      1.524    0.020
 SP5      CAL    CAK       single      1.524    0.020
 SP5      NAM    CAL       single      1.450    0.020
 SP5      CAN    NAM       single      1.450    0.020
 SP5      CAO    CAN       single      1.524    0.020
 SP5      CAP    CAO       single      1.524    0.020
 SP5      NAQ    CAP       single      1.450    0.020
 SP5      HAB    CAB       single      1.059    0.020
 SP5      HABA   CAB       single      1.059    0.020
 SP5      HABB   CAB       single      1.059    0.020
 SP5      HNAD   NAD       single      1.010    0.020
 SP5      HAE    CAE       single      1.092    0.020
 SP5      HAEA   CAE       single      1.092    0.020
 SP5      HAF    CAF       single      1.092    0.020
 SP5      HAFA   CAF       single      1.092    0.020
 SP5      HAG    CAG       single      1.092    0.020
 SP5      HAGA   CAG       single      1.092    0.020
 SP5      HNAH   NAH       single      1.010    0.020
 SP5      HAI    CAI       single      1.092    0.020
 SP5      HAIA   CAI       single      1.092    0.020
 SP5      HAJ    CAJ       single      1.092    0.020
 SP5      HAJA   CAJ       single      1.092    0.020
 SP5      HAK    CAK       single      1.092    0.020
 SP5      HAKA   CAK       single      1.092    0.020
 SP5      HAL    CAL       single      1.092    0.020
 SP5      HALA   CAL       single      1.092    0.020
 SP5      HNAM   NAM       single      1.010    0.020
 SP5      HAN    CAN       single      1.092    0.020
 SP5      HANA   CAN       single      1.092    0.020
 SP5      HAO    CAO       single      1.092    0.020
 SP5      HAOA   CAO       single      1.092    0.020
 SP5      HAP    CAP       single      1.092    0.020
 SP5      HAPA   CAP       single      1.092    0.020
 SP5      HNAQ   NAQ       single      1.010    0.020
 SP5      HNAA   NAQ       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
 SP5      OAA    CAC    CAB     123.000    3.000
 SP5      OAA    CAC    NAD     123.000    3.000
 SP5      CAB    CAC    NAD     116.500    3.000
 SP5      CAC    CAB    HABB    109.470    3.000
 SP5      CAC    CAB    HABA    109.470    3.000
 SP5      CAC    CAB    HAB     109.470    3.000
 SP5      HABB   CAB    HABA    109.470    3.000
 SP5      HABB   CAB    HAB     109.470    3.000
 SP5      HABA   CAB    HAB     109.470    3.000
 SP5      CAC    NAD    HNAD    120.000    3.000
 SP5      CAC    NAD    CAE     121.500    3.000
 SP5      HNAD   NAD    CAE     118.500    3.000
 SP5      NAD    CAE    HAE     109.470    3.000
 SP5      NAD    CAE    HAEA    109.470    3.000
 SP5      NAD    CAE    CAF     112.000    3.000
 SP5      HAE    CAE    HAEA    107.900    3.000
 SP5      HAE    CAE    CAF     109.470    3.000
 SP5      HAEA   CAE    CAF     109.470    3.000
 SP5      CAE    CAF    HAF     109.470    3.000
 SP5      CAE    CAF    HAFA    109.470    3.000
 SP5      CAE    CAF    CAG     111.000    3.000
 SP5      HAF    CAF    HAFA    107.900    3.000
 SP5      HAF    CAF    CAG     109.470    3.000
 SP5      HAFA   CAF    CAG     109.470    3.000
 SP5      CAF    CAG    HAG     109.470    3.000
 SP5      CAF    CAG    HAGA    109.470    3.000
 SP5      CAF    CAG    NAH     112.000    3.000
 SP5      HAG    CAG    HAGA    107.900    3.000
 SP5      HAG    CAG    NAH     109.470    3.000
 SP5      HAGA   CAG    NAH     109.470    3.000
 SP5      CAG    NAH    HNAH    118.500    3.000
 SP5      CAG    NAH    CAI     120.000    3.000
 SP5      HNAH   NAH    CAI     118.500    3.000
 SP5      NAH    CAI    HAI     109.470    3.000
 SP5      NAH    CAI    HAIA    109.470    3.000
 SP5      NAH    CAI    CAJ     112.000    3.000
 SP5      HAI    CAI    HAIA    107.900    3.000
 SP5      HAI    CAI    CAJ     109.470    3.000
 SP5      HAIA   CAI    CAJ     109.470    3.000
 SP5      CAI    CAJ    HAJ     109.470    3.000
 SP5      CAI    CAJ    HAJA    109.470    3.000
 SP5      CAI    CAJ    CAK     111.000    3.000
 SP5      HAJ    CAJ    HAJA    107.900    3.000
 SP5      HAJ    CAJ    CAK     109.470    3.000
 SP5      HAJA   CAJ    CAK     109.470    3.000
 SP5      CAJ    CAK    HAK     109.470    3.000
 SP5      CAJ    CAK    HAKA    109.470    3.000
 SP5      CAJ    CAK    CAL     111.000    3.000
 SP5      HAK    CAK    HAKA    107.900    3.000
 SP5      HAK    CAK    CAL     109.470    3.000
 SP5      HAKA   CAK    CAL     109.470    3.000
 SP5      CAK    CAL    HAL     109.470    3.000
 SP5      CAK    CAL    HALA    109.470    3.000
 SP5      CAK    CAL    NAM     112.000    3.000
 SP5      HAL    CAL    HALA    107.900    3.000
 SP5      HAL    CAL    NAM     109.470    3.000
 SP5      HALA   CAL    NAM     109.470    3.000
 SP5      CAL    NAM    HNAM    118.500    3.000
 SP5      CAL    NAM    CAN     120.000    3.000
 SP5      HNAM   NAM    CAN     118.500    3.000
 SP5      NAM    CAN    HAN     109.470    3.000
 SP5      NAM    CAN    HANA    109.470    3.000
 SP5      NAM    CAN    CAO     112.000    3.000
 SP5      HAN    CAN    HANA    107.900    3.000
 SP5      HAN    CAN    CAO     109.470    3.000
 SP5      HANA   CAN    CAO     109.470    3.000
 SP5      CAN    CAO    HAO     109.470    3.000
 SP5      CAN    CAO    HAOA    109.470    3.000
 SP5      CAN    CAO    CAP     111.000    3.000
 SP5      HAO    CAO    HAOA    107.900    3.000
 SP5      HAO    CAO    CAP     109.470    3.000
 SP5      HAOA   CAO    CAP     109.470    3.000
 SP5      CAO    CAP    HAP     109.470    3.000
 SP5      CAO    CAP    HAPA    109.470    3.000
 SP5      CAO    CAP    NAQ     109.470    3.000
 SP5      HAP    CAP    HAPA    107.900    3.000
 SP5      HAP    CAP    NAQ     109.470    3.000
 SP5      HAPA   CAP    NAQ     109.470    3.000
 SP5      CAP    NAQ    HNAA    120.000    3.000
 SP5      CAP    NAQ    HNAQ    120.000    3.000
 SP5      HNAA   NAQ    HNAQ    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
 SP5      var_1    OAA    CAC    CAB    HAB       89.922   20.000   1
 SP5      CONST_1  OAA    CAC    NAD    CAE        0.000    0.000   0
 SP5      var_2    CAC    NAD    CAE    CAF      179.993   20.000   3
 SP5      var_3    NAD    CAE    CAF    CAG     -179.974   20.000   3
 SP5      var_4    CAE    CAF    CAG    NAH     -179.985   20.000   3
 SP5      var_5    CAF    CAG    NAH    CAI      179.987   20.000   3
 SP5      var_6    CAG    NAH    CAI    CAJ      179.972   20.000   3
 SP5      var_7    NAH    CAI    CAJ    CAK      179.987   20.000   3
 SP5      var_8    CAI    CAJ    CAK    CAL      180.000   20.000   3
 SP5      var_9    CAJ    CAK    CAL    NAM      179.972   20.000   3
 SP5      var_10   CAK    CAL    NAM    CAN      179.985   20.000   3
 SP5      var_11   CAL    NAM    CAN    CAO     -179.984   20.000   3
 SP5      var_12   NAM    CAN    CAO    CAP      179.987   20.000   3
 SP5      var_13   CAN    CAO    CAP    NAQ     -179.987   20.000   3
 SP5      var_14   CAO    CAP    NAQ    HNAQ      56.058   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
 SP5      plan-1    CAC       0.020
 SP5      plan-1    CAB       0.020
 SP5      plan-1    OAA       0.020
 SP5      plan-1    NAD       0.020
 SP5      plan-1    HNAD      0.020
 SP5      plan-2    NAD       0.020
 SP5      plan-2    CAC       0.020
 SP5      plan-2    CAE       0.020
 SP5      plan-2    HNAD      0.020
 SP5      plan-3    NAH       0.020
 SP5      plan-3    CAG       0.020
 SP5      plan-3    CAI       0.020
 SP5      plan-3    HNAH      0.020
 SP5      plan-4    NAM       0.020
 SP5      plan-4    CAL       0.020
 SP5      plan-4    CAN       0.020
 SP5      plan-4    HNAM      0.020
 SP5      plan-5    NAQ       0.020
 SP5      plan-5    CAP       0.020
 SP5      plan-5    HNAQ      0.020
 SP5      plan-5    HNAA      0.020
# ------------------------------------------------------
