#
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
LYS      LYS 'LYSINE                              ' L-peptide          22   9 .
#
data_comp_LYS
#
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
 LYS           N      N    NH1      -0.204
 LYS           H      H    HNH1      0.204
 LYS           CA     C    CH1       0.058
 LYS           HA     H    HCH1      0.046
 LYS           CB     C    CH2      -0.076
 LYS           HB3    H    HCH2      0.038
 LYS           HB2    H    HCH2      0.038
 LYS           CG     C    CH2      -0.076
 LYS           HG3    H    HCH2      0.038
 LYS           HG2    H    HCH2      0.038
 LYS           CD     C    CH2      -0.076
 LYS           HD3    H    HCH2      0.038
 LYS           HD2    H    HCH2      0.038
 LYS           CE     C    CH2      -0.013
 LYS           HE3    H    HCH2      0.098
 LYS           HE2    H    HCH2      0.098
 LYS           NZ     N    NT3      -0.506
 LYS           HZ1    H    HNT3      0.441
 LYS           HZ2    H    HNT3      0.441
 LYS           HZ3    H    HNT3      0.441
 LYS           C      C    C         0.318
 LYS           O      O    O        -0.422
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
 LYS      N      n/a    CA     START
 LYS      H      N      .      .
 LYS      CA     N      C      .
 LYS      HA     CA     .      .
 LYS      CB     CA     CG     .
 LYS      HB3    CB     .      .
 LYS      HB2    CB     .      .
 LYS      CG     CB     CD     .
 LYS      HG3    CG     .      .
 LYS      HG2    CG     .      .
 LYS      CD     CG     CE     .
 LYS      HD3    CD     .      .
 LYS      HD2    CD     .      .
 LYS      CE     CD     NZ     .
 LYS      HE3    CE     .      .
 LYS      HE2    CE     .      .
 LYS      NZ     CE     HZ3    .
 LYS      HZ1    NZ     .      .
 LYS      HZ2    NZ     .      .
 LYS      HZ3    NZ     .      .
 LYS      C      CA     .      END
 LYS      O      C      .      .
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
 LYS      N      H         single       0.860    0.020
 LYS      N      CA        single       1.458    0.019
 LYS      CA     HA        single       0.980    0.020
 LYS      CA     CB        single       1.530    0.020
 LYS      CB     HB3       single       0.970    0.020
 LYS      CB     HB2       single       0.970    0.020
 LYS      CB     CG        single       1.520    0.020
 LYS      CG     HG3       single       0.970    0.020
 LYS      CG     HG2       single       0.970    0.020
 LYS      CG     CD        single       1.520    0.020
 LYS      CD     HD3       single       0.970    0.020
 LYS      CD     HD2       single       0.970    0.020
 LYS      CD     CE        single       1.520    0.020
 LYS      CE     HE3       single       0.970    0.020
 LYS      CE     HE2       single       0.970    0.020
 LYS      CE     NZ        single       1.489    0.020
 LYS      NZ     HZ1       single       0.960    0.020
 LYS      NZ     HZ2       single       0.960    0.020
 LYS      NZ     HZ3       single       0.960    0.020
 LYS      CA     C         single       1.525    0.021
 LYS      C      O         deloc        1.231    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
 LYS      H      N      CA      114.000    3.000
 LYS      HA     CA     CB      109.000    3.000
 LYS      CB     CA     C       110.100    1.900
 LYS      HA     CA     C       109.000    3.000
 LYS      N      CA     HA      110.000    3.000
 LYS      N      CA     CB      110.500    1.700
 LYS      HB3    CB     HB2     110.000    3.000
 LYS      HB2    CB     CG      108.000    3.000
 LYS      HB3    CB     CG      108.000    3.000
 LYS      CA     CB     HB3     109.000    3.000
 LYS      CA     CB     HB2     109.000    3.000
 LYS      CA     CB     CG      114.100    2.000
 LYS      HG3    CG     HG2     110.000    3.000
 LYS      HG2    CG     CD      108.000    3.000
 LYS      HG3    CG     CD      108.000    3.000
 LYS      CB     CG     HG3     109.000    3.000
 LYS      CB     CG     HG2     109.000    3.000
 LYS      CB     CG     CD      111.300    2.300
 LYS      HD3    CD     HD2     110.000    3.000
 LYS      HD2    CD     CE      108.000    3.000
 LYS      HD3    CD     CE      108.000    3.000
 LYS      CG     CD     HD3     109.000    3.000
 LYS      CG     CD     HD2     109.000    3.000
 LYS      CG     CD     CE      111.300    2.300
 LYS      HE3    CE     HE2     110.000    3.000
 LYS      HE2    CE     NZ      108.000    3.000
 LYS      HE3    CE     NZ      108.000    3.000
 LYS      CD     CE     HE3     109.000    3.000
 LYS      CD     CE     HE2     109.000    3.000
 LYS      CD     CE     NZ      111.900    3.200
 LYS      HZ1    NZ     HZ2     109.000    3.000
 LYS      HZ2    NZ     HZ3     109.000    3.000
 LYS      HZ1    NZ     HZ3     109.000    3.000
 LYS      CE     NZ     HZ1     110.000    3.000
 LYS      CE     NZ     HZ2     110.000    3.000
 LYS      CE     NZ     HZ3     110.000    3.000
 LYS      N      CA     C       111.200    2.800
 LYS      CA     C      O       120.800    1.700
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
 LYS      chi1     N      CA     CB     CG       180.000   15.000   3
 LYS      chi2     CA     CB     CG     CD       180.000   15.000   3
 LYS      chi3     CB     CG     CD     CE       180.000   15.000   3
 LYS      chi4     CG     CD     CE     NZ       180.000   15.000   3
 LYS      hh       CD     CE     NZ     HZ3       60.000   30.000   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
 LYS      chir_01  CA     N      CB     C         negativ
