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
SP9      SP9 'N-{(1R)-3-[(4-aminobutyl)amino]-1-me' non-polymer        44  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SP9
#
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
 SP9           OAA    O    O         0.000      0.000    0.000    0.000
 SP9           CAG    C    C         0.000     -1.036   -0.206    0.604
 SP9           CAF    C    CR6       0.000     -1.263   -1.513    1.256
 SP9           CAS    C    CR16      0.000     -2.450   -1.753    1.950
 SP9           HAS    H    H         0.000     -3.208   -0.981    2.012
 SP9           CAR    C    CR16      0.000     -2.656   -2.974    2.557
 SP9           HAR    H    H         0.000     -3.577   -3.161    3.095
 SP9           CAC    C    CR16      0.000     -1.690   -3.961    2.479
 SP9           HAC    H    H         0.000     -1.857   -4.918    2.957
 SP9           CAD    C    CR16      0.000     -0.511   -3.729    1.793
 SP9           HAD    H    H         0.000      0.243   -4.505    1.736
 SP9           CAE    C    CR16      0.000     -0.292   -2.513    1.180
 SP9           HAE    H    H         0.000      0.631   -2.334    0.642
 SP9           NAH    N    NH1       0.000     -1.975    0.757    0.678
 SP9           HNAH   H    H         0.000     -2.835    0.586    1.179
 SP9           CAI    C    CH1       0.000     -1.749    2.052    0.032
 SP9           HAI    H    H         0.000     -1.184    1.904   -0.899
 SP9           CAB    C    CH3       0.000     -0.954    2.961    0.972
 SP9           HABB   H    H         0.000     -0.790    3.898    0.505
 SP9           HABA   H    H         0.000     -1.498    3.105    1.870
 SP9           HAB    H    H         0.000     -0.021    2.510    1.195
 SP9           CAJ    C    CH2       0.000     -3.096    2.704   -0.289
 SP9           HAJ    H    H         0.000     -2.928    3.707   -0.688
 SP9           HAJA   H    H         0.000     -3.693    2.772    0.623
 SP9           CAK    C    CH2       0.000     -3.839    1.858   -1.325
 SP9           HAK    H    H         0.000     -4.005    0.856   -0.925
 SP9           HAKA   H    H         0.000     -3.240    1.791   -2.236
 SP9           NAL    N    NH1       0.000     -5.131    2.485   -1.632
 SP9           HNAL   H    H         0.000     -5.465    3.342   -1.215
 SP9           CAM    C    CH2       0.000     -5.874    1.698   -2.627
 SP9           HAM    H    H         0.000     -6.054    0.694   -2.236
 SP9           HAMA   H    H         0.000     -5.290    1.630   -3.546
 SP9           CAN    C    CH2       0.000     -7.212    2.380   -2.920
 SP9           HAN    H    H         0.000     -7.030    3.384   -3.310
 SP9           HANA   H    H         0.000     -7.794    2.449   -1.999
 SP9           CAO    C    CH2       0.000     -7.985    1.561   -3.955
 SP9           HAO    H    H         0.000     -8.164    0.557   -3.563
 SP9           HAOA   H    H         0.000     -7.400    1.492   -4.874
 SP9           CAP    C    CH2       0.000     -9.324    2.242   -4.248
 SP9           HAP    H    H         0.000     -9.143    3.246   -4.638
 SP9           HAPA   H    H         0.000     -9.907    2.310   -3.327
 SP9           NAQ    N    NH2       0.000    -10.066    1.456   -5.242
 SP9           HNAA   H    H         0.000     -9.669    0.603   -5.620
 SP9           HNAQ   H    H         0.000    -10.979    1.761   -5.558
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
 SP9      OAA    n/a    CAG    START
 SP9      CAG    OAA    NAH    .
 SP9      CAF    CAG    CAE    .
 SP9      CAS    CAF    CAR    .
 SP9      HAS    CAS    .      .
 SP9      CAR    CAS    CAC    .
 SP9      HAR    CAR    .      .
 SP9      CAC    CAR    CAD    .
 SP9      HAC    CAC    .      .
 SP9      CAD    CAC    HAD    .
 SP9      HAD    CAD    .      .
 SP9      CAE    CAF    HAE    .
 SP9      HAE    CAE    .      .
 SP9      NAH    CAG    CAI    .
 SP9      HNAH   NAH    .      .
 SP9      CAI    NAH    CAJ    .
 SP9      HAI    CAI    .      .
 SP9      CAB    CAI    HAB    .
 SP9      HABB   CAB    .      .
 SP9      HABA   CAB    .      .
 SP9      HAB    CAB    .      .
 SP9      CAJ    CAI    CAK    .
 SP9      HAJ    CAJ    .      .
 SP9      HAJA   CAJ    .      .
 SP9      CAK    CAJ    NAL    .
 SP9      HAK    CAK    .      .
 SP9      HAKA   CAK    .      .
 SP9      NAL    CAK    CAM    .
 SP9      HNAL   NAL    .      .
 SP9      CAM    NAL    CAN    .
 SP9      HAM    CAM    .      .
 SP9      HAMA   CAM    .      .
 SP9      CAN    CAM    CAO    .
 SP9      HAN    CAN    .      .
 SP9      HANA   CAN    .      .
 SP9      CAO    CAN    CAP    .
 SP9      HAO    CAO    .      .
 SP9      HAOA   CAO    .      .
 SP9      CAP    CAO    NAQ    .
 SP9      HAP    CAP    .      .
 SP9      HAPA   CAP    .      .
 SP9      NAQ    CAP    HNAQ   .
 SP9      HNAA   NAQ    .      .
 SP9      HNAQ   NAQ    .      END
 SP9      CAE    CAD    .    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
 SP9      CAE    CAD       double      1.390    0.020
 SP9      CAE    CAF       single      1.390    0.020
 SP9      CAD    CAC       single      1.390    0.020
 SP9      CAC    CAR       double      1.390    0.020
 SP9      CAR    CAS       single      1.390    0.020
 SP9      CAS    CAF       double      1.390    0.020
 SP9      CAF    CAG       single      1.500    0.020
 SP9      CAG    OAA       double      1.220    0.020
 SP9      NAH    CAG       single      1.330    0.020
 SP9      CAI    NAH       single      1.450    0.020
 SP9      CAB    CAI       single      1.524    0.020
 SP9      CAJ    CAI       single      1.524    0.020
 SP9      CAK    CAJ       single      1.524    0.020
 SP9      NAL    CAK       single      1.450    0.020
 SP9      CAM    NAL       single      1.450    0.020
 SP9      CAN    CAM       single      1.524    0.020
 SP9      CAO    CAN       single      1.524    0.020
 SP9      CAP    CAO       single      1.524    0.020
 SP9      NAQ    CAP       single      1.450    0.020
 SP9      HAE    CAE       single      1.083    0.020
 SP9      HAD    CAD       single      1.083    0.020
 SP9      HAC    CAC       single      1.083    0.020
 SP9      HAR    CAR       single      1.083    0.020
 SP9      HAS    CAS       single      1.083    0.020
 SP9      HNAH   NAH       single      1.010    0.020
 SP9      HAI    CAI       single      1.099    0.020
 SP9      HAB    CAB       single      1.059    0.020
 SP9      HABA   CAB       single      1.059    0.020
 SP9      HABB   CAB       single      1.059    0.020
 SP9      HAJ    CAJ       single      1.092    0.020
 SP9      HAJA   CAJ       single      1.092    0.020
 SP9      HAK    CAK       single      1.092    0.020
 SP9      HAKA   CAK       single      1.092    0.020
 SP9      HNAL   NAL       single      1.010    0.020
 SP9      HAM    CAM       single      1.092    0.020
 SP9      HAMA   CAM       single      1.092    0.020
 SP9      HAN    CAN       single      1.092    0.020
 SP9      HANA   CAN       single      1.092    0.020
 SP9      HAO    CAO       single      1.092    0.020
 SP9      HAOA   CAO       single      1.092    0.020
 SP9      HAP    CAP       single      1.092    0.020
 SP9      HAPA   CAP       single      1.092    0.020
 SP9      HNAQ   NAQ       single      1.010    0.020
 SP9      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
 SP9      OAA    CAG    CAF     120.500    3.000
 SP9      OAA    CAG    NAH     123.000    3.000
 SP9      CAF    CAG    NAH     120.000    3.000
 SP9      CAG    CAF    CAS     120.000    3.000
 SP9      CAG    CAF    CAE     120.000    3.000
 SP9      CAS    CAF    CAE     120.000    3.000
 SP9      CAF    CAS    HAS     120.000    3.000
 SP9      CAF    CAS    CAR     120.000    3.000
 SP9      HAS    CAS    CAR     120.000    3.000
 SP9      CAS    CAR    HAR     120.000    3.000
 SP9      CAS    CAR    CAC     120.000    3.000
 SP9      HAR    CAR    CAC     120.000    3.000
 SP9      CAR    CAC    HAC     120.000    3.000
 SP9      CAR    CAC    CAD     120.000    3.000
 SP9      HAC    CAC    CAD     120.000    3.000
 SP9      CAC    CAD    HAD     120.000    3.000
 SP9      CAC    CAD    CAE     120.000    3.000
 SP9      HAD    CAD    CAE     120.000    3.000
 SP9      CAF    CAE    HAE     120.000    3.000
 SP9      CAF    CAE    CAD     120.000    3.000
 SP9      HAE    CAE    CAD     120.000    3.000
 SP9      CAG    NAH    HNAH    120.000    3.000
 SP9      CAG    NAH    CAI     121.500    3.000
 SP9      HNAH   NAH    CAI     118.500    3.000
 SP9      NAH    CAI    HAI     108.550    3.000
 SP9      NAH    CAI    CAB     110.000    3.000
 SP9      NAH    CAI    CAJ     110.000    3.000
 SP9      HAI    CAI    CAB     108.340    3.000
 SP9      HAI    CAI    CAJ     108.340    3.000
 SP9      CAB    CAI    CAJ     111.000    3.000
 SP9      CAI    CAB    HABB    109.470    3.000
 SP9      CAI    CAB    HABA    109.470    3.000
 SP9      CAI    CAB    HAB     109.470    3.000
 SP9      HABB   CAB    HABA    109.470    3.000
 SP9      HABB   CAB    HAB     109.470    3.000
 SP9      HABA   CAB    HAB     109.470    3.000
 SP9      CAI    CAJ    HAJ     109.470    3.000
 SP9      CAI    CAJ    HAJA    109.470    3.000
 SP9      CAI    CAJ    CAK     111.000    3.000
 SP9      HAJ    CAJ    HAJA    107.900    3.000
 SP9      HAJ    CAJ    CAK     109.470    3.000
 SP9      HAJA   CAJ    CAK     109.470    3.000
 SP9      CAJ    CAK    HAK     109.470    3.000
 SP9      CAJ    CAK    HAKA    109.470    3.000
 SP9      CAJ    CAK    NAL     112.000    3.000
 SP9      HAK    CAK    HAKA    107.900    3.000
 SP9      HAK    CAK    NAL     109.470    3.000
 SP9      HAKA   CAK    NAL     109.470    3.000
 SP9      CAK    NAL    HNAL    118.500    3.000
 SP9      CAK    NAL    CAM     120.000    3.000
 SP9      HNAL   NAL    CAM     118.500    3.000
 SP9      NAL    CAM    HAM     109.470    3.000
 SP9      NAL    CAM    HAMA    109.470    3.000
 SP9      NAL    CAM    CAN     112.000    3.000
 SP9      HAM    CAM    HAMA    107.900    3.000
 SP9      HAM    CAM    CAN     109.470    3.000
 SP9      HAMA   CAM    CAN     109.470    3.000
 SP9      CAM    CAN    HAN     109.470    3.000
 SP9      CAM    CAN    HANA    109.470    3.000
 SP9      CAM    CAN    CAO     111.000    3.000
 SP9      HAN    CAN    HANA    107.900    3.000
 SP9      HAN    CAN    CAO     109.470    3.000
 SP9      HANA   CAN    CAO     109.470    3.000
 SP9      CAN    CAO    HAO     109.470    3.000
 SP9      CAN    CAO    HAOA    109.470    3.000
 SP9      CAN    CAO    CAP     111.000    3.000
 SP9      HAO    CAO    HAOA    107.900    3.000
 SP9      HAO    CAO    CAP     109.470    3.000
 SP9      HAOA   CAO    CAP     109.470    3.000
 SP9      CAO    CAP    HAP     109.470    3.000
 SP9      CAO    CAP    HAPA    109.470    3.000
 SP9      CAO    CAP    NAQ     109.470    3.000
 SP9      HAP    CAP    HAPA    107.900    3.000
 SP9      HAP    CAP    NAQ     109.470    3.000
 SP9      HAPA   CAP    NAQ     109.470    3.000
 SP9      CAP    NAQ    HNAA    120.000    3.000
 SP9      CAP    NAQ    HNAQ    120.000    3.000
 SP9      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
 SP9      var_1    OAA    CAG    CAF    CAE       -0.031   20.000   1
 SP9      CONST_1  CAG    CAF    CAS    CAR      180.000    0.000   0
 SP9      CONST_2  CAF    CAS    CAR    CAC        0.000    0.000   0
 SP9      CONST_3  CAS    CAR    CAC    CAD        0.000    0.000   0
 SP9      CONST_4  CAR    CAC    CAD    CAE        0.000    0.000   0
 SP9      CONST_5  CAG    CAF    CAE    CAD      180.000    0.000   0
 SP9      CONST_6  CAF    CAE    CAD    CAC        0.000    0.000   0
 SP9      CONST_7  OAA    CAG    NAH    CAI        0.000    0.000   0
 SP9      var_2    CAG    NAH    CAI    CAJ      154.991   20.000   3
 SP9      var_3    NAH    CAI    CAB    HAB       59.962   20.000   3
 SP9      var_4    NAH    CAI    CAJ    CAK      -64.974   20.000   3
 SP9      var_5    CAI    CAJ    CAK    NAL     -179.996   20.000   3
 SP9      var_6    CAJ    CAK    NAL    CAM      179.989   20.000   3
 SP9      var_7    CAK    NAL    CAM    CAN      179.988   20.000   3
 SP9      var_8    NAL    CAM    CAN    CAO     -179.979   20.000   3
 SP9      var_9    CAM    CAN    CAO    CAP      179.985   20.000   3
 SP9      var_10   CAN    CAO    CAP    NAQ      179.964   20.000   3
 SP9      var_11   CAO    CAP    NAQ    HNAQ    -179.971   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
 SP9      chir_01  CAI    NAH    CAB    CAJ       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
 SP9      plan-1    CAE       0.020
 SP9      plan-1    CAD       0.020
 SP9      plan-1    CAF       0.020
 SP9      plan-1    HAE       0.020
 SP9      plan-1    CAC       0.020
 SP9      plan-1    CAR       0.020
 SP9      plan-1    CAS       0.020
 SP9      plan-1    HAD       0.020
 SP9      plan-1    HAC       0.020
 SP9      plan-1    HAR       0.020
 SP9      plan-1    HAS       0.020
 SP9      plan-1    CAG       0.020
 SP9      plan-2    CAG       0.020
 SP9      plan-2    CAF       0.020
 SP9      plan-2    OAA       0.020
 SP9      plan-2    NAH       0.020
 SP9      plan-2    HNAH      0.020
 SP9      plan-3    NAH       0.020
 SP9      plan-3    CAG       0.020
 SP9      plan-3    CAI       0.020
 SP9      plan-3    HNAH      0.020
 SP9      plan-4    NAL       0.020
 SP9      plan-4    CAK       0.020
 SP9      plan-4    CAM       0.020
 SP9      plan-4    HNAL      0.020
 SP9      plan-5    NAQ       0.020
 SP9      plan-5    CAP       0.020
 SP9      plan-5    HNAQ      0.020
 SP9      plan-5    HNAA      0.020
# ------------------------------------------------------
