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
SP8      SP8 'N-{(1S)-3-[(4-aminobutyl)amino]-1-me' non-polymer        44  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SP8
#
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
 SP8           OAA    O    O         0.000      0.000    0.000    0.000
 SP8           CAG    C    C         0.000     -1.035   -0.209   -0.603
 SP8           CAF    C    CR6       0.000     -1.262   -1.519   -1.250
 SP8           CAS    C    CR16      0.000     -2.449   -1.761   -1.943
 SP8           HAS    H    H         0.000     -3.206   -0.990   -2.009
 SP8           CAR    C    CR16      0.000     -2.656   -2.986   -2.544
 SP8           HAR    H    H         0.000     -3.577   -3.177   -3.081
 SP8           CAC    C    CR16      0.000     -1.688   -3.972   -2.460
 SP8           HAC    H    H         0.000     -1.855   -4.932   -2.933
 SP8           CAD    C    CR16      0.000     -0.510   -3.739   -1.775
 SP8           HAD    H    H         0.000      0.243   -4.515   -1.714
 SP8           CAE    C    CR16      0.000     -0.291   -2.518   -1.170
 SP8           HAE    H    H         0.000      0.632   -2.336   -0.634
 SP8           NAH    N    NH1       0.000     -1.975    0.754   -0.682
 SP8           HNAH   H    H         0.000     -2.835    0.580   -1.183
 SP8           CAI    C    CH1       0.000     -1.750    2.052   -0.042
 SP8           HAI    H    H         0.000     -1.185    1.907    0.890
 SP8           CAB    C    CH3       0.000     -0.953    2.956   -0.986
 SP8           HABB   H    H         0.000     -0.020    2.504   -1.205
 SP8           HABA   H    H         0.000     -1.496    3.096   -1.885
 SP8           HAB    H    H         0.000     -0.789    3.895   -0.523
 SP8           CAJ    C    CH2       0.000     -3.097    2.705    0.275
 SP8           HAJ    H    H         0.000     -3.693    2.768   -0.637
 SP8           HAJA   H    H         0.000     -2.930    3.709    0.670
 SP8           CAK    C    CH2       0.000     -3.839    1.864    1.315
 SP8           HAK    H    H         0.000     -3.240    1.801    2.226
 SP8           HAKA   H    H         0.000     -4.003    0.860    0.919
 SP8           NAL    N    NH1       0.000     -5.133    2.491    1.619
 SP8           HNAL   H    H         0.000     -5.467    3.346    1.198
 SP8           CAM    C    CH2       0.000     -5.875    1.709    2.616
 SP8           HAM    H    H         0.000     -5.291    1.645    3.536
 SP8           HAMA   H    H         0.000     -6.055    0.704    2.229
 SP8           CAN    C    CH2       0.000     -7.213    2.392    2.905
 SP8           HAN    H    H         0.000     -7.795    2.457    1.984
 SP8           HANA   H    H         0.000     -7.031    3.398    3.291
 SP8           CAO    C    CH2       0.000     -7.987    1.578    3.945
 SP8           HAO    H    H         0.000     -7.403    1.513    4.865
 SP8           HAOA   H    H         0.000     -8.167    0.572    3.558
 SP8           CAP    C    CH2       0.000     -9.325    2.261    4.234
 SP8           HAP    H    H         0.000     -9.908    2.325    3.313
 SP8           HAPA   H    H         0.000     -9.144    3.266    4.620
 SP8           NAQ    N    NH2       0.000    -10.067    1.479    5.231
 SP8           HNAA   H    H         0.000     -9.671    0.628    5.612
 SP8           HNAQ   H    H         0.000    -10.981    1.786    5.545
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
 SP8      OAA    n/a    CAG    START
 SP8      CAG    OAA    NAH    .
 SP8      CAF    CAG    CAE    .
 SP8      CAS    CAF    CAR    .
 SP8      HAS    CAS    .      .
 SP8      CAR    CAS    CAC    .
 SP8      HAR    CAR    .      .
 SP8      CAC    CAR    CAD    .
 SP8      HAC    CAC    .      .
 SP8      CAD    CAC    HAD    .
 SP8      HAD    CAD    .      .
 SP8      CAE    CAF    HAE    .
 SP8      HAE    CAE    .      .
 SP8      NAH    CAG    CAI    .
 SP8      HNAH   NAH    .      .
 SP8      CAI    NAH    CAJ    .
 SP8      HAI    CAI    .      .
 SP8      CAB    CAI    HAB    .
 SP8      HABB   CAB    .      .
 SP8      HABA   CAB    .      .
 SP8      HAB    CAB    .      .
 SP8      CAJ    CAI    CAK    .
 SP8      HAJ    CAJ    .      .
 SP8      HAJA   CAJ    .      .
 SP8      CAK    CAJ    NAL    .
 SP8      HAK    CAK    .      .
 SP8      HAKA   CAK    .      .
 SP8      NAL    CAK    CAM    .
 SP8      HNAL   NAL    .      .
 SP8      CAM    NAL    CAN    .
 SP8      HAM    CAM    .      .
 SP8      HAMA   CAM    .      .
 SP8      CAN    CAM    CAO    .
 SP8      HAN    CAN    .      .
 SP8      HANA   CAN    .      .
 SP8      CAO    CAN    CAP    .
 SP8      HAO    CAO    .      .
 SP8      HAOA   CAO    .      .
 SP8      CAP    CAO    NAQ    .
 SP8      HAP    CAP    .      .
 SP8      HAPA   CAP    .      .
 SP8      NAQ    CAP    HNAQ   .
 SP8      HNAA   NAQ    .      .
 SP8      HNAQ   NAQ    .      END
 SP8      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
 SP8      CAE    CAD       double      1.390    0.020
 SP8      CAE    CAF       single      1.390    0.020
 SP8      CAD    CAC       single      1.390    0.020
 SP8      CAC    CAR       double      1.390    0.020
 SP8      CAR    CAS       single      1.390    0.020
 SP8      CAS    CAF       double      1.390    0.020
 SP8      CAF    CAG       single      1.500    0.020
 SP8      CAG    OAA       double      1.220    0.020
 SP8      NAH    CAG       single      1.330    0.020
 SP8      CAI    NAH       single      1.450    0.020
 SP8      CAB    CAI       single      1.524    0.020
 SP8      CAJ    CAI       single      1.524    0.020
 SP8      CAK    CAJ       single      1.524    0.020
 SP8      NAL    CAK       single      1.450    0.020
 SP8      CAM    NAL       single      1.450    0.020
 SP8      CAN    CAM       single      1.524    0.020
 SP8      CAO    CAN       single      1.524    0.020
 SP8      CAP    CAO       single      1.524    0.020
 SP8      NAQ    CAP       single      1.450    0.020
 SP8      HAE    CAE       single      1.083    0.020
 SP8      HAD    CAD       single      1.083    0.020
 SP8      HAC    CAC       single      1.083    0.020
 SP8      HAR    CAR       single      1.083    0.020
 SP8      HAS    CAS       single      1.083    0.020
 SP8      HNAH   NAH       single      1.010    0.020
 SP8      HAI    CAI       single      1.099    0.020
 SP8      HAB    CAB       single      1.059    0.020
 SP8      HABA   CAB       single      1.059    0.020
 SP8      HABB   CAB       single      1.059    0.020
 SP8      HAJ    CAJ       single      1.092    0.020
 SP8      HAJA   CAJ       single      1.092    0.020
 SP8      HAK    CAK       single      1.092    0.020
 SP8      HAKA   CAK       single      1.092    0.020
 SP8      HNAL   NAL       single      1.010    0.020
 SP8      HAM    CAM       single      1.092    0.020
 SP8      HAMA   CAM       single      1.092    0.020
 SP8      HAN    CAN       single      1.092    0.020
 SP8      HANA   CAN       single      1.092    0.020
 SP8      HAO    CAO       single      1.092    0.020
 SP8      HAOA   CAO       single      1.092    0.020
 SP8      HAP    CAP       single      1.092    0.020
 SP8      HAPA   CAP       single      1.092    0.020
 SP8      HNAQ   NAQ       single      1.010    0.020
 SP8      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
 SP8      OAA    CAG    CAF     120.500    3.000
 SP8      OAA    CAG    NAH     123.000    3.000
 SP8      CAF    CAG    NAH     120.000    3.000
 SP8      CAG    CAF    CAS     120.000    3.000
 SP8      CAG    CAF    CAE     120.000    3.000
 SP8      CAS    CAF    CAE     120.000    3.000
 SP8      CAF    CAS    HAS     120.000    3.000
 SP8      CAF    CAS    CAR     120.000    3.000
 SP8      HAS    CAS    CAR     120.000    3.000
 SP8      CAS    CAR    HAR     120.000    3.000
 SP8      CAS    CAR    CAC     120.000    3.000
 SP8      HAR    CAR    CAC     120.000    3.000
 SP8      CAR    CAC    HAC     120.000    3.000
 SP8      CAR    CAC    CAD     120.000    3.000
 SP8      HAC    CAC    CAD     120.000    3.000
 SP8      CAC    CAD    HAD     120.000    3.000
 SP8      CAC    CAD    CAE     120.000    3.000
 SP8      HAD    CAD    CAE     120.000    3.000
 SP8      CAF    CAE    HAE     120.000    3.000
 SP8      CAF    CAE    CAD     120.000    3.000
 SP8      HAE    CAE    CAD     120.000    3.000
 SP8      CAG    NAH    HNAH    120.000    3.000
 SP8      CAG    NAH    CAI     121.500    3.000
 SP8      HNAH   NAH    CAI     118.500    3.000
 SP8      NAH    CAI    HAI     108.550    3.000
 SP8      NAH    CAI    CAB     110.000    3.000
 SP8      NAH    CAI    CAJ     110.000    3.000
 SP8      HAI    CAI    CAB     108.340    3.000
 SP8      HAI    CAI    CAJ     108.340    3.000
 SP8      CAB    CAI    CAJ     111.000    3.000
 SP8      CAI    CAB    HABB    109.470    3.000
 SP8      CAI    CAB    HABA    109.470    3.000
 SP8      CAI    CAB    HAB     109.470    3.000
 SP8      HABB   CAB    HABA    109.470    3.000
 SP8      HABB   CAB    HAB     109.470    3.000
 SP8      HABA   CAB    HAB     109.470    3.000
 SP8      CAI    CAJ    HAJ     109.470    3.000
 SP8      CAI    CAJ    HAJA    109.470    3.000
 SP8      CAI    CAJ    CAK     111.000    3.000
 SP8      HAJ    CAJ    HAJA    107.900    3.000
 SP8      HAJ    CAJ    CAK     109.470    3.000
 SP8      HAJA   CAJ    CAK     109.470    3.000
 SP8      CAJ    CAK    HAK     109.470    3.000
 SP8      CAJ    CAK    HAKA    109.470    3.000
 SP8      CAJ    CAK    NAL     112.000    3.000
 SP8      HAK    CAK    HAKA    107.900    3.000
 SP8      HAK    CAK    NAL     109.470    3.000
 SP8      HAKA   CAK    NAL     109.470    3.000
 SP8      CAK    NAL    HNAL    118.500    3.000
 SP8      CAK    NAL    CAM     120.000    3.000
 SP8      HNAL   NAL    CAM     118.500    3.000
 SP8      NAL    CAM    HAM     109.470    3.000
 SP8      NAL    CAM    HAMA    109.470    3.000
 SP8      NAL    CAM    CAN     112.000    3.000
 SP8      HAM    CAM    HAMA    107.900    3.000
 SP8      HAM    CAM    CAN     109.470    3.000
 SP8      HAMA   CAM    CAN     109.470    3.000
 SP8      CAM    CAN    HAN     109.470    3.000
 SP8      CAM    CAN    HANA    109.470    3.000
 SP8      CAM    CAN    CAO     111.000    3.000
 SP8      HAN    CAN    HANA    107.900    3.000
 SP8      HAN    CAN    CAO     109.470    3.000
 SP8      HANA   CAN    CAO     109.470    3.000
 SP8      CAN    CAO    HAO     109.470    3.000
 SP8      CAN    CAO    HAOA    109.470    3.000
 SP8      CAN    CAO    CAP     111.000    3.000
 SP8      HAO    CAO    HAOA    107.900    3.000
 SP8      HAO    CAO    CAP     109.470    3.000
 SP8      HAOA   CAO    CAP     109.470    3.000
 SP8      CAO    CAP    HAP     109.470    3.000
 SP8      CAO    CAP    HAPA    109.470    3.000
 SP8      CAO    CAP    NAQ     109.470    3.000
 SP8      HAP    CAP    HAPA    107.900    3.000
 SP8      HAP    CAP    NAQ     109.470    3.000
 SP8      HAPA   CAP    NAQ     109.470    3.000
 SP8      CAP    NAQ    HNAA    120.000    3.000
 SP8      CAP    NAQ    HNAQ    120.000    3.000
 SP8      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
 SP8      var_1    OAA    CAG    CAF    CAE        0.033   20.000   1
 SP8      CONST_1  CAG    CAF    CAS    CAR      180.000    0.000   0
 SP8      CONST_2  CAF    CAS    CAR    CAC        0.000    0.000   0
 SP8      CONST_3  CAS    CAR    CAC    CAD        0.000    0.000   0
 SP8      CONST_4  CAR    CAC    CAD    CAE        0.000    0.000   0
 SP8      CONST_5  CAG    CAF    CAE    CAD      180.000    0.000   0
 SP8      CONST_6  CAF    CAE    CAD    CAC        0.000    0.000   0
 SP8      CONST_7  OAA    CAG    NAH    CAI        0.000    0.000   0
 SP8      var_2    CAG    NAH    CAI    CAJ     -155.008   20.000   3
 SP8      var_3    NAH    CAI    CAB    HAB     -179.981   20.000   3
 SP8      var_4    NAH    CAI    CAJ    CAK       64.983   20.000   3
 SP8      var_5    CAI    CAJ    CAK    NAL     -179.991   20.000   3
 SP8      var_6    CAJ    CAK    NAL    CAM      179.995   20.000   3
 SP8      var_7    CAK    NAL    CAM    CAN      179.992   20.000   3
 SP8      var_8    NAL    CAM    CAN    CAO      179.993   20.000   3
 SP8      var_9    CAM    CAN    CAO    CAP      180.000   20.000   3
 SP8      var_10   CAN    CAO    CAP    NAQ     -179.993   20.000   3
 SP8      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
 SP8      chir_01  CAI    NAH    CAB    CAJ       negativ
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
 SP8      plan-1    CAE       0.020
 SP8      plan-1    CAD       0.020
 SP8      plan-1    CAF       0.020
 SP8      plan-1    HAE       0.020
 SP8      plan-1    CAC       0.020
 SP8      plan-1    CAR       0.020
 SP8      plan-1    CAS       0.020
 SP8      plan-1    HAD       0.020
 SP8      plan-1    HAC       0.020
 SP8      plan-1    HAR       0.020
 SP8      plan-1    HAS       0.020
 SP8      plan-1    CAG       0.020
 SP8      plan-2    CAG       0.020
 SP8      plan-2    CAF       0.020
 SP8      plan-2    OAA       0.020
 SP8      plan-2    NAH       0.020
 SP8      plan-2    HNAH      0.020
 SP8      plan-3    NAH       0.020
 SP8      plan-3    CAG       0.020
 SP8      plan-3    CAI       0.020
 SP8      plan-3    HNAH      0.020
 SP8      plan-4    NAL       0.020
 SP8      plan-4    CAK       0.020
 SP8      plan-4    CAM       0.020
 SP8      plan-4    HNAL      0.020
 SP8      plan-5    NAQ       0.020
 SP8      plan-5    CAP       0.020
 SP8      plan-5    HNAQ      0.020
 SP8      plan-5    HNAA      0.020
# ------------------------------------------------------
