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
LYP      LYP 'N~6~-METHYL-N~6~-PROPYL-L-LYSINE    ' non-polymer        35  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LYP
#
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
 LYP           OXT    O    OC       -0.500      0.000    0.000    0.000
 LYP           C      C    C         0.000     -0.347   -0.908    0.787
 LYP           O      O    OC       -0.500      0.469   -1.541    1.494
 LYP           CA     C    CH1       0.000     -1.852   -1.093    0.810
 LYP           HA     H    H         0.000     -2.267   -0.803   -0.166
 LYP           N      N    NH2       0.000     -2.087   -2.497    1.028
 LYP           HN2    H    H         0.000     -2.437   -2.814    1.919
 LYP           HN1    H    H         0.000     -1.902   -3.158    0.290
 LYP           CB     C    CH2       0.000     -2.474   -0.219    1.901
 LYP           HBC1   H    H         0.000     -2.173    0.810    1.691
 LYP           HBC2   H    H         0.000     -2.036   -0.538    2.849
 LYP           CG     C    CH2       0.000     -4.003   -0.299    1.990
 LYP           HGC1   H    H         0.000     -4.265   -1.333    2.220
 LYP           HGC2   H    H         0.000     -4.404   -0.032    1.010
 LYP           CD     C    CH2       0.000     -4.596    0.630    3.055
 LYP           HDC1   H    H         0.000     -4.337    1.655    2.783
 LYP           HDC2   H    H         0.000     -4.129    0.380    4.010
 LYP           CE     C    CH2       0.000     -6.116    0.501    3.180
 LYP           HEC1   H    H         0.000     -6.448    1.160    3.985
 LYP           HEC2   H    H         0.000     -6.350   -0.534    3.437
 LYP           NZ     N    NT        0.000     -6.796    0.862    1.942
 LYP           CM     C    CH3       0.000     -6.458    2.232    1.548
 LYP           HMC3   H    H         0.000     -5.730    2.207    0.780
 LYP           HMC2   H    H         0.000     -7.327    2.722    1.196
 LYP           HMC1   H    H         0.000     -6.071    2.753    2.385
 LYP           CCD    C    CH2       0.000     -8.246    0.721    2.090
 LYP           HCD1   H    H         0.000     -8.707    0.956    1.128
 LYP           HCD2   H    H         0.000     -8.580    1.442    2.838
 LYP           CCC    C    CH2       0.000     -8.651   -0.684    2.519
 LYP           HCC1   H    H         0.000     -8.174   -0.889    3.480
 LYP           HCC2   H    H         0.000     -8.274   -1.383    1.770
 LYP           CCA    C    CH3       0.000    -10.158   -0.845    2.654
 LYP           HCA3   H    H         0.000    -10.386   -1.845    2.919
 LYP           HCA2   H    H         0.000    -10.520   -0.191    3.406
 LYP           HCA1   H    H         0.000    -10.624   -0.611    1.731
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
 LYP      OXT    n/a    C      START
 LYP      C      OXT    CA     .
 LYP      O      C      .      .
 LYP      CA     C      CB     .
 LYP      HA     CA     .      .
 LYP      N      CA     HN1    .
 LYP      HN2    N      .      .
 LYP      HN1    N      .      .
 LYP      CB     CA     CG     .
 LYP      HBC1   CB     .      .
 LYP      HBC2   CB     .      .
 LYP      CG     CB     CD     .
 LYP      HGC1   CG     .      .
 LYP      HGC2   CG     .      .
 LYP      CD     CG     CE     .
 LYP      HDC1   CD     .      .
 LYP      HDC2   CD     .      .
 LYP      CE     CD     NZ     .
 LYP      HEC1   CE     .      .
 LYP      HEC2   CE     .      .
 LYP      NZ     CE     CCD    .
 LYP      CM     NZ     HMC1   .
 LYP      HMC3   CM     .      .
 LYP      HMC2   CM     .      .
 LYP      HMC1   CM     .      .
 LYP      CCD    NZ     CCC    .
 LYP      HCD1   CCD    .      .
 LYP      HCD2   CCD    .      .
 LYP      CCC    CCD    CCA    .
 LYP      HCC1   CCC    .      .
 LYP      HCC2   CCC    .      .
 LYP      CCA    CCC    HCA1   .
 LYP      HCA3   CCA    .      .
 LYP      HCA2   CCA    .      .
 LYP      HCA1   CCA    .      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
 LYP      N      CA        single      1.450    0.020
 LYP      CB     CA        single      1.524    0.020
 LYP      CG     CB        single      1.524    0.020
 LYP      CD     CG        single      1.524    0.020
 LYP      CE     CD        single      1.524    0.020
 LYP      NZ     CE        single      1.469    0.020
 LYP      CM     NZ        single      1.469    0.020
 LYP      CA     C         single      1.500    0.020
 LYP      O      C         deloc       1.250    0.020
 LYP      CCA    CCC       single      1.513    0.020
 LYP      CCD    NZ        single      1.469    0.020
 LYP      CCC    CCD       single      1.524    0.020
 LYP      C      OXT       deloc       1.250    0.020
 LYP      HN1    N         single      1.010    0.020
 LYP      HN2    N         single      1.010    0.020
 LYP      HA     CA        single      1.099    0.020
 LYP      HBC1   CB        single      1.092    0.020
 LYP      HBC2   CB        single      1.092    0.020
 LYP      HGC1   CG        single      1.092    0.020
 LYP      HGC2   CG        single      1.092    0.020
 LYP      HDC1   CD        single      1.092    0.020
 LYP      HDC2   CD        single      1.092    0.020
 LYP      HEC1   CE        single      1.092    0.020
 LYP      HEC2   CE        single      1.092    0.020
 LYP      HMC1   CM        single      1.059    0.020
 LYP      HMC2   CM        single      1.059    0.020
 LYP      HMC3   CM        single      1.059    0.020
 LYP      HCD1   CCD       single      1.092    0.020
 LYP      HCD2   CCD       single      1.092    0.020
 LYP      HCA1   CCA       single      1.059    0.020
 LYP      HCA2   CCA       single      1.059    0.020
 LYP      HCA3   CCA       single      1.059    0.020
 LYP      HCC1   CCC       single      1.092    0.020
 LYP      HCC2   CCC       single      1.092    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
 LYP      OXT    C      O       123.000    3.000
 LYP      OXT    C      CA      118.500    3.000
 LYP      O      C      CA      118.500    3.000
 LYP      C      CA     HA      108.810    3.000
 LYP      C      CA     N       109.470    3.000
 LYP      C      CA     CB      109.470    3.000
 LYP      HA     CA     N       109.470    3.000
 LYP      HA     CA     CB      108.340    3.000
 LYP      N      CA     CB      109.470    3.000
 LYP      CA     N      HN2     120.000    3.000
 LYP      CA     N      HN1     120.000    3.000
 LYP      HN2    N      HN1     120.000    3.000
 LYP      CA     CB     HBC1    109.470    3.000
 LYP      CA     CB     HBC2    109.470    3.000
 LYP      CA     CB     CG      111.000    3.000
 LYP      HBC1   CB     HBC2    107.900    3.000
 LYP      HBC1   CB     CG      109.470    3.000
 LYP      HBC2   CB     CG      109.470    3.000
 LYP      CB     CG     HGC1    109.470    3.000
 LYP      CB     CG     HGC2    109.470    3.000
 LYP      CB     CG     CD      111.000    3.000
 LYP      HGC1   CG     HGC2    107.900    3.000
 LYP      HGC1   CG     CD      109.470    3.000
 LYP      HGC2   CG     CD      109.470    3.000
 LYP      CG     CD     HDC1    109.470    3.000
 LYP      CG     CD     HDC2    109.470    3.000
 LYP      CG     CD     CE      111.000    3.000
 LYP      HDC1   CD     HDC2    107.900    3.000
 LYP      HDC1   CD     CE      109.470    3.000
 LYP      HDC2   CD     CE      109.470    3.000
 LYP      CD     CE     HEC1    109.470    3.000
 LYP      CD     CE     HEC2    109.470    3.000
 LYP      CD     CE     NZ      109.470    3.000
 LYP      HEC1   CE     HEC2    107.900    3.000
 LYP      HEC1   CE     NZ      109.470    3.000
 LYP      HEC2   CE     NZ      109.470    3.000
 LYP      CE     NZ     CM      109.470    3.000
 LYP      CE     NZ     CCD     109.470    3.000
 LYP      CM     NZ     CCD     109.470    3.000
 LYP      NZ     CM     HMC3    109.470    3.000
 LYP      NZ     CM     HMC2    109.470    3.000
 LYP      NZ     CM     HMC1    109.470    3.000
 LYP      HMC3   CM     HMC2    109.470    3.000
 LYP      HMC3   CM     HMC1    109.470    3.000
 LYP      HMC2   CM     HMC1    109.470    3.000
 LYP      NZ     CCD    HCD1    109.470    3.000
 LYP      NZ     CCD    HCD2    109.470    3.000
 LYP      NZ     CCD    CCC     109.470    3.000
 LYP      HCD1   CCD    HCD2    107.900    3.000
 LYP      HCD1   CCD    CCC     109.470    3.000
 LYP      HCD2   CCD    CCC     109.470    3.000
 LYP      CCD    CCC    HCC1    109.470    3.000
 LYP      CCD    CCC    HCC2    109.470    3.000
 LYP      CCD    CCC    CCA     111.000    3.000
 LYP      HCC1   CCC    HCC2    107.900    3.000
 LYP      HCC1   CCC    CCA     109.470    3.000
 LYP      HCC2   CCC    CCA     109.470    3.000
 LYP      CCC    CCA    HCA3    109.470    3.000
 LYP      CCC    CCA    HCA2    109.470    3.000
 LYP      CCC    CCA    HCA1    109.470    3.000
 LYP      HCA3   CCA    HCA2    109.470    3.000
 LYP      HCA3   CCA    HCA1    109.470    3.000
 LYP      HCA2   CCA    HCA1    109.470    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
 LYP      var_1    OXT    C      CA     CB       -91.193   20.000   3
 LYP      var_2    C      CA     N      HN1      -72.150   20.000   1
 LYP      var_3    C      CA     CB     CG       178.489   20.000   3
 LYP      var_4    CA     CB     CG     CD      -177.726   20.000   3
 LYP      var_5    CB     CG     CD     CE      -177.548   20.000   3
 LYP      var_6    CG     CD     CE     NZ       -61.671   20.000   3
 LYP      var_7    CD     CE     NZ     CCD      179.620   20.000   1
 LYP      var_8    CE     NZ     CM     HMC1     -18.722   20.000   1
 LYP      var_9    CE     NZ     CCD    CCC      -56.486   20.000   1
 LYP      var_10   NZ     CCD    CCC    CCA     -179.103   20.000   3
 LYP      var_11   CCD    CCC    CCA    HCA1      57.955   20.000   3
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
 LYP      chir_01  CA     N      CB     C         negativ
 LYP      chir_02  NZ     CE     CM     CCD       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
 LYP      plan-1    N         0.020
 LYP      plan-1    CA        0.020
 LYP      plan-1    HN1       0.020
 LYP      plan-1    HN2       0.020
 LYP      plan-2    C         0.020
 LYP      plan-2    CA        0.020
 LYP      plan-2    O         0.020
 LYP      plan-2    OXT       0.020
# ------------------------------------------------------
