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
SP7      SP7 'N-{(1S)-3-[(4-aminobutyl)amino]-1-me' non-polymer        37  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SP7
#
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
 SP7           OAA    O    O         0.000      0.000    0.000    0.000
 SP7           CAD    C    C         0.000     -0.736    0.426    0.864
 SP7           CAC    C    CH3       0.000     -0.335    1.639    1.664
 SP7           HACB   H    H         0.000     -0.755    1.579    2.635
 SP7           HACA   H    H         0.000      0.721    1.681    1.740
 SP7           HAC    H    H         0.000     -0.688    2.515    1.182
 SP7           NAE    N    NH1       0.000     -1.912   -0.185    1.109
 SP7           HNAE   H    H         0.000     -2.525    0.169    1.829
 SP7           CAF    C    CH1       0.000     -2.300   -1.364    0.331
 SP7           HAF    H    H         0.000     -1.939   -1.258   -0.701
 SP7           CAB    C    CH3       0.000     -1.686   -2.616    0.961
 SP7           HABB   H    H         0.000     -0.630   -2.529    0.966
 SP7           HABA   H    H         0.000     -2.034   -2.720    1.957
 SP7           HAB    H    H         0.000     -1.966   -3.470    0.400
 SP7           CAG    C    CH2       0.000     -3.825   -1.492    0.327
 SP7           HAG    H    H         0.000     -4.191   -1.509    1.356
 SP7           HAGA   H    H         0.000     -4.111   -2.419   -0.175
 SP7           CAH    C    CH2       0.000     -4.435   -0.299   -0.413
 SP7           HAH    H    H         0.000     -4.066   -0.283   -1.441
 SP7           HAHA   H    H         0.000     -4.147    0.626    0.090
 SP7           NAI    N    NH1       0.000     -5.898   -0.421   -0.418
 SP7           HNAI   H    H         0.000     -6.410   -1.181    0.006
 SP7           CAJ    C    CH2       0.000     -6.519    0.709   -1.122
 SP7           HAJ    H    H         0.000     -6.165    0.732   -2.155
 SP7           HAJA   H    H         0.000     -6.246    1.641   -0.624
 SP7           CAK    C    CH2       0.000     -8.040    0.546   -1.106
 SP7           HAK    H    H         0.000     -8.392    0.522   -0.072
 SP7           HAKA   H    H         0.000     -8.311   -0.387   -1.603
 SP7           CAL    C    CH2       0.000     -8.687    1.723   -1.839
 SP7           HAL    H    H         0.000     -8.333    1.747   -2.872
 SP7           HALA   H    H         0.000     -8.414    2.656   -1.340
 SP7           CAM    C    CH2       0.000    -10.208    1.561   -1.823
 SP7           HAM    H    H         0.000    -10.560    1.537   -0.789
 SP7           HAMA   H    H         0.000    -10.479    0.627   -2.320
 SP7           NAN    N    NH2       0.000    -10.828    2.691   -2.527
 SP7           HNAA   H    H         0.000    -11.520    3.266   -2.062
 SP7           HNAN   H    H         0.000    -10.568    2.902   -3.483
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
 SP7      OAA    n/a    CAD    START
 SP7      CAD    OAA    NAE    .
 SP7      CAC    CAD    HAC    .
 SP7      HACB   CAC    .      .
 SP7      HACA   CAC    .      .
 SP7      HAC    CAC    .      .
 SP7      NAE    CAD    CAF    .
 SP7      HNAE   NAE    .      .
 SP7      CAF    NAE    CAG    .
 SP7      HAF    CAF    .      .
 SP7      CAB    CAF    HAB    .
 SP7      HABB   CAB    .      .
 SP7      HABA   CAB    .      .
 SP7      HAB    CAB    .      .
 SP7      CAG    CAF    CAH    .
 SP7      HAG    CAG    .      .
 SP7      HAGA   CAG    .      .
 SP7      CAH    CAG    NAI    .
 SP7      HAH    CAH    .      .
 SP7      HAHA   CAH    .      .
 SP7      NAI    CAH    CAJ    .
 SP7      HNAI   NAI    .      .
 SP7      CAJ    NAI    CAK    .
 SP7      HAJ    CAJ    .      .
 SP7      HAJA   CAJ    .      .
 SP7      CAK    CAJ    CAL    .
 SP7      HAK    CAK    .      .
 SP7      HAKA   CAK    .      .
 SP7      CAL    CAK    CAM    .
 SP7      HAL    CAL    .      .
 SP7      HALA   CAL    .      .
 SP7      CAM    CAL    NAN    .
 SP7      HAM    CAM    .      .
 SP7      HAMA   CAM    .      .
 SP7      NAN    CAM    HNAN   .
 SP7      HNAA   NAN    .      .
 SP7      HNAN   NAN    .      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
 SP7      CAC    CAD       single      1.500    0.020
 SP7      CAD    OAA       double      1.220    0.020
 SP7      NAE    CAD       single      1.330    0.020
 SP7      CAF    NAE       single      1.450    0.020
 SP7      CAB    CAF       single      1.524    0.020
 SP7      CAG    CAF       single      1.524    0.020
 SP7      CAH    CAG       single      1.524    0.020
 SP7      NAI    CAH       single      1.450    0.020
 SP7      CAJ    NAI       single      1.450    0.020
 SP7      CAK    CAJ       single      1.524    0.020
 SP7      CAL    CAK       single      1.524    0.020
 SP7      CAM    CAL       single      1.524    0.020
 SP7      NAN    CAM       single      1.450    0.020
 SP7      HAC    CAC       single      1.059    0.020
 SP7      HACA   CAC       single      1.059    0.020
 SP7      HACB   CAC       single      1.059    0.020
 SP7      HNAE   NAE       single      1.010    0.020
 SP7      HAF    CAF       single      1.099    0.020
 SP7      HAB    CAB       single      1.059    0.020
 SP7      HABA   CAB       single      1.059    0.020
 SP7      HABB   CAB       single      1.059    0.020
 SP7      HAG    CAG       single      1.092    0.020
 SP7      HAGA   CAG       single      1.092    0.020
 SP7      HAH    CAH       single      1.092    0.020
 SP7      HAHA   CAH       single      1.092    0.020
 SP7      HNAI   NAI       single      1.010    0.020
 SP7      HAJ    CAJ       single      1.092    0.020
 SP7      HAJA   CAJ       single      1.092    0.020
 SP7      HAK    CAK       single      1.092    0.020
 SP7      HAKA   CAK       single      1.092    0.020
 SP7      HAL    CAL       single      1.092    0.020
 SP7      HALA   CAL       single      1.092    0.020
 SP7      HAM    CAM       single      1.092    0.020
 SP7      HAMA   CAM       single      1.092    0.020
 SP7      HNAN   NAN       single      1.010    0.020
 SP7      HNAA   NAN       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
 SP7      OAA    CAD    CAC     123.000    3.000
 SP7      OAA    CAD    NAE     123.000    3.000
 SP7      CAC    CAD    NAE     116.500    3.000
 SP7      CAD    CAC    HACB    109.470    3.000
 SP7      CAD    CAC    HACA    109.470    3.000
 SP7      CAD    CAC    HAC     109.470    3.000
 SP7      HACB   CAC    HACA    109.470    3.000
 SP7      HACB   CAC    HAC     109.470    3.000
 SP7      HACA   CAC    HAC     109.470    3.000
 SP7      CAD    NAE    HNAE    120.000    3.000
 SP7      CAD    NAE    CAF     121.500    3.000
 SP7      HNAE   NAE    CAF     118.500    3.000
 SP7      NAE    CAF    HAF     108.550    3.000
 SP7      NAE    CAF    CAB     110.000    3.000
 SP7      NAE    CAF    CAG     110.000    3.000
 SP7      HAF    CAF    CAB     108.340    3.000
 SP7      HAF    CAF    CAG     108.340    3.000
 SP7      CAB    CAF    CAG     111.000    3.000
 SP7      CAF    CAB    HABB    109.470    3.000
 SP7      CAF    CAB    HABA    109.470    3.000
 SP7      CAF    CAB    HAB     109.470    3.000
 SP7      HABB   CAB    HABA    109.470    3.000
 SP7      HABB   CAB    HAB     109.470    3.000
 SP7      HABA   CAB    HAB     109.470    3.000
 SP7      CAF    CAG    HAG     109.470    3.000
 SP7      CAF    CAG    HAGA    109.470    3.000
 SP7      CAF    CAG    CAH     111.000    3.000
 SP7      HAG    CAG    HAGA    107.900    3.000
 SP7      HAG    CAG    CAH     109.470    3.000
 SP7      HAGA   CAG    CAH     109.470    3.000
 SP7      CAG    CAH    HAH     109.470    3.000
 SP7      CAG    CAH    HAHA    109.470    3.000
 SP7      CAG    CAH    NAI     112.000    3.000
 SP7      HAH    CAH    HAHA    107.900    3.000
 SP7      HAH    CAH    NAI     109.470    3.000
 SP7      HAHA   CAH    NAI     109.470    3.000
 SP7      CAH    NAI    HNAI    118.500    3.000
 SP7      CAH    NAI    CAJ     120.000    3.000
 SP7      HNAI   NAI    CAJ     118.500    3.000
 SP7      NAI    CAJ    HAJ     109.470    3.000
 SP7      NAI    CAJ    HAJA    109.470    3.000
 SP7      NAI    CAJ    CAK     112.000    3.000
 SP7      HAJ    CAJ    HAJA    107.900    3.000
 SP7      HAJ    CAJ    CAK     109.470    3.000
 SP7      HAJA   CAJ    CAK     109.470    3.000
 SP7      CAJ    CAK    HAK     109.470    3.000
 SP7      CAJ    CAK    HAKA    109.470    3.000
 SP7      CAJ    CAK    CAL     111.000    3.000
 SP7      HAK    CAK    HAKA    107.900    3.000
 SP7      HAK    CAK    CAL     109.470    3.000
 SP7      HAKA   CAK    CAL     109.470    3.000
 SP7      CAK    CAL    HAL     109.470    3.000
 SP7      CAK    CAL    HALA    109.470    3.000
 SP7      CAK    CAL    CAM     111.000    3.000
 SP7      HAL    CAL    HALA    107.900    3.000
 SP7      HAL    CAL    CAM     109.470    3.000
 SP7      HALA   CAL    CAM     109.470    3.000
 SP7      CAL    CAM    HAM     109.470    3.000
 SP7      CAL    CAM    HAMA    109.470    3.000
 SP7      CAL    CAM    NAN     109.470    3.000
 SP7      HAM    CAM    HAMA    107.900    3.000
 SP7      HAM    CAM    NAN     109.470    3.000
 SP7      HAMA   CAM    NAN     109.470    3.000
 SP7      CAM    NAN    HNAA    120.000    3.000
 SP7      CAM    NAN    HNAN    120.000    3.000
 SP7      HNAA   NAN    HNAN    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
 SP7      var_1    OAA    CAD    CAC    HAC       90.060   20.000   1
 SP7      CONST_1  OAA    CAD    NAE    CAF        0.000    0.000   0
 SP7      var_2    CAD    NAE    CAF    CAG     -155.022   20.000   3
 SP7      var_3    NAE    CAF    CAB    HAB     -179.994   20.000   3
 SP7      var_4    NAE    CAF    CAG    CAH       65.013   20.000   3
 SP7      var_5    CAF    CAG    CAH    NAI      179.988   20.000   3
 SP7      var_6    CAG    CAH    NAI    CAJ     -180.000   20.000   3
 SP7      var_7    CAH    NAI    CAJ    CAK      179.997   20.000   3
 SP7      var_8    NAI    CAJ    CAK    CAL      179.994   20.000   3
 SP7      var_9    CAJ    CAK    CAL    CAM      180.000   20.000   3
 SP7      var_10   CAK    CAL    CAM    NAN     -179.958   20.000   3
 SP7      var_11   CAL    CAM    NAN    HNAN      56.003   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
 SP7      chir_01  CAF    NAE    CAB    CAG       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
 SP7      plan-1    CAD       0.020
 SP7      plan-1    CAC       0.020
 SP7      plan-1    OAA       0.020
 SP7      plan-1    NAE       0.020
 SP7      plan-1    HNAE      0.020
 SP7      plan-2    NAE       0.020
 SP7      plan-2    CAD       0.020
 SP7      plan-2    CAF       0.020
 SP7      plan-2    HNAE      0.020
 SP7      plan-3    NAI       0.020
 SP7      plan-3    CAH       0.020
 SP7      plan-3    CAJ       0.020
 SP7      plan-3    HNAI      0.020
 SP7      plan-4    NAN       0.020
 SP7      plan-4    CAM       0.020
 SP7      plan-4    HNAN      0.020
 SP7      plan-4    HNAA      0.020
# ------------------------------------------------------
