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
NLK      NLK '(2R,5S)-5-amino-2-butyl-4-oxononanoi' non-polymer        41  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLK
#
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
 NLK           O      O    OC       -0.500      0.000    0.000    0.000
 NLK           C      C    C         0.000      0.208   -0.112   -1.229
 NLK           OC     O    OC       -0.500      1.363   -0.343   -1.650
 NLK           CJ     C    CH1       0.000     -0.934    0.033   -2.202
 NLK           HJ     H    H         0.000     -1.043   -0.896   -2.779
 NLK           CL     C    CH2       0.000     -0.648    1.194   -3.155
 NLK           HL     H    H         0.000     -0.454    2.100   -2.576
 NLK           HLA    H    H         0.000     -1.514    1.355   -3.801
 NLK           CX     C    CH2       0.000      0.575    0.862   -4.011
 NLK           HX     H    H         0.000      0.379   -0.044   -4.588
 NLK           HXA    H    H         0.000      1.439    0.701   -3.364
 NLK           CV     C    CH2       0.000      0.860    2.024   -4.965
 NLK           HV     H    H         0.000      1.055    2.929   -4.386
 NLK           HVA    H    H         0.000     -0.006    2.185   -5.610
 NLK           CY     C    CH3       0.000      2.083    1.692   -5.823
 NLK           HYB    H    H         0.000      1.897    0.814   -6.386
 NLK           HYA    H    H         0.000      2.284    2.496   -6.484
 NLK           HY     H    H         0.000      2.926    1.534   -5.198
 NLK           CZ     C    CH2       0.000     -2.228    0.309   -1.433
 NLK           HZ     H    H         0.000     -3.037    0.503   -2.140
 NLK           HZA    H    H         0.000     -2.090    1.183   -0.792
 NLK           CW     C    C         0.000     -2.575   -0.888   -0.586
 NLK           OA     O    O         0.000     -1.861   -1.862   -0.596
 NLK           CA     C    CH1       0.000     -3.811   -0.869    0.274
 NLK           HA     H    H         0.000     -4.654   -0.467   -0.306
 NLK           N      N    NH2       0.000     -4.126   -2.237    0.711
 NLK           HNA    H    H         0.000     -5.013   -2.661    0.465
 NLK           HN     H    H         0.000     -3.458   -2.765    1.260
 NLK           CB     C    CH2       0.000     -3.568    0.014    1.499
 NLK           HB     H    H         0.000     -3.248    1.006    1.174
 NLK           HBA    H    H         0.000     -2.790   -0.433    2.121
 NLK           CG     C    CH2       0.000     -4.863    0.134    2.307
 NLK           HG     H    H         0.000     -5.182   -0.859    2.630
 NLK           HGA    H    H         0.000     -5.640    0.580    1.684
 NLK           CD     C    CH2       0.000     -4.619    1.017    3.533
 NLK           HD     H    H         0.000     -4.298    2.009    3.208
 NLK           HDA    H    H         0.000     -3.841    0.569    4.155
 NLK           CE     C    CH3       0.000     -5.912    1.137    4.340
 NLK           HEB    H    H         0.000     -6.669    1.572    3.738
 NLK           HEA    H    H         0.000     -6.226    0.174    4.656
 NLK           HE     H    H         0.000     -5.747    1.748    5.190
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
 NLK      O      n/a    C      START
 NLK      C      O      CJ     .
 NLK      OC     C      .      .
 NLK      CJ     C      CZ     .
 NLK      HJ     CJ     .      .
 NLK      CL     CJ     CX     .
 NLK      HL     CL     .      .
 NLK      HLA    CL     .      .
 NLK      CX     CL     CV     .
 NLK      HX     CX     .      .
 NLK      HXA    CX     .      .
 NLK      CV     CX     CY     .
 NLK      HV     CV     .      .
 NLK      HVA    CV     .      .
 NLK      CY     CV     HY     .
 NLK      HYB    CY     .      .
 NLK      HYA    CY     .      .
 NLK      HY     CY     .      .
 NLK      CZ     CJ     CW     .
 NLK      HZ     CZ     .      .
 NLK      HZA    CZ     .      .
 NLK      CW     CZ     CA     .
 NLK      OA     CW     .      .
 NLK      CA     CW     CB     .
 NLK      HA     CA     .      .
 NLK      N      CA     HN     .
 NLK      HNA    N      .      .
 NLK      HN     N      .      .
 NLK      CB     CA     CG     .
 NLK      HB     CB     .      .
 NLK      HBA    CB     .      .
 NLK      CG     CB     CD     .
 NLK      HG     CG     .      .
 NLK      HGA    CG     .      .
 NLK      CD     CG     CE     .
 NLK      HD     CD     .      .
 NLK      HDA    CD     .      .
 NLK      CE     CD     HE     .
 NLK      HEB    CE     .      .
 NLK      HEA    CE     .      .
 NLK      HE     CE     .      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
 NLK      OC     C         deloc       1.250    0.020
 NLK      N      CA        single      1.450    0.020
 NLK      CB     CA        single      1.524    0.020
 NLK      CA     CW        single      1.500    0.020
 NLK      CG     CB        single      1.524    0.020
 NLK      CD     CG        single      1.524    0.020
 NLK      CE     CD        single      1.513    0.020
 NLK      OA     CW        double      1.220    0.020
 NLK      CW     CZ        single      1.510    0.020
 NLK      CZ     CJ        single      1.524    0.020
 NLK      CL     CJ        single      1.524    0.020
 NLK      CJ     C         single      1.500    0.020
 NLK      CX     CL        single      1.524    0.020
 NLK      CV     CX        single      1.524    0.020
 NLK      CY     CV        single      1.513    0.020
 NLK      C      O         deloc       1.250    0.020
 NLK      HN     N         single      1.010    0.020
 NLK      HNA    N         single      1.010    0.020
 NLK      HA     CA        single      1.099    0.020
 NLK      HB     CB        single      1.092    0.020
 NLK      HBA    CB        single      1.092    0.020
 NLK      HG     CG        single      1.092    0.020
 NLK      HGA    CG        single      1.092    0.020
 NLK      HD     CD        single      1.092    0.020
 NLK      HDA    CD        single      1.092    0.020
 NLK      HE     CE        single      1.059    0.020
 NLK      HEA    CE        single      1.059    0.020
 NLK      HEB    CE        single      1.059    0.020
 NLK      HZ     CZ        single      1.092    0.020
 NLK      HZA    CZ        single      1.092    0.020
 NLK      HJ     CJ        single      1.099    0.020
 NLK      HL     CL        single      1.092    0.020
 NLK      HLA    CL        single      1.092    0.020
 NLK      HX     CX        single      1.092    0.020
 NLK      HXA    CX        single      1.092    0.020
 NLK      HV     CV        single      1.092    0.020
 NLK      HVA    CV        single      1.092    0.020
 NLK      HY     CY        single      1.059    0.020
 NLK      HYA    CY        single      1.059    0.020
 NLK      HYB    CY        single      1.059    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
 NLK      O      C      OC      123.000    3.000
 NLK      O      C      CJ      118.500    3.000
 NLK      OC     C      CJ      118.500    3.000
 NLK      C      CJ     HJ      108.810    3.000
 NLK      C      CJ     CL      109.470    3.000
 NLK      C      CJ     CZ      109.470    3.000
 NLK      HJ     CJ     CL      108.340    3.000
 NLK      HJ     CJ     CZ      108.340    3.000
 NLK      CL     CJ     CZ      109.470    3.000
 NLK      CJ     CL     HL      109.470    3.000
 NLK      CJ     CL     HLA     109.470    3.000
 NLK      CJ     CL     CX      111.000    3.000
 NLK      HL     CL     HLA     107.900    3.000
 NLK      HL     CL     CX      109.470    3.000
 NLK      HLA    CL     CX      109.470    3.000
 NLK      CL     CX     HX      109.470    3.000
 NLK      CL     CX     HXA     109.470    3.000
 NLK      CL     CX     CV      111.000    3.000
 NLK      HX     CX     HXA     107.900    3.000
 NLK      HX     CX     CV      109.470    3.000
 NLK      HXA    CX     CV      109.470    3.000
 NLK      CX     CV     HV      109.470    3.000
 NLK      CX     CV     HVA     109.470    3.000
 NLK      CX     CV     CY      111.000    3.000
 NLK      HV     CV     HVA     107.900    3.000
 NLK      HV     CV     CY      109.470    3.000
 NLK      HVA    CV     CY      109.470    3.000
 NLK      CV     CY     HYB     109.470    3.000
 NLK      CV     CY     HYA     109.470    3.000
 NLK      CV     CY     HY      109.470    3.000
 NLK      HYB    CY     HYA     109.470    3.000
 NLK      HYB    CY     HY      109.470    3.000
 NLK      HYA    CY     HY      109.470    3.000
 NLK      CJ     CZ     HZ      109.470    3.000
 NLK      CJ     CZ     HZA     109.470    3.000
 NLK      CJ     CZ     CW      109.470    3.000
 NLK      HZ     CZ     HZA     107.900    3.000
 NLK      HZ     CZ     CW      109.470    3.000
 NLK      HZA    CZ     CW      109.470    3.000
 NLK      CZ     CW     OA      120.500    3.000
 NLK      CZ     CW     CA      120.000    3.000
 NLK      OA     CW     CA      120.500    3.000
 NLK      CW     CA     HA      108.810    3.000
 NLK      CW     CA     N       109.470    3.000
 NLK      CW     CA     CB      109.470    3.000
 NLK      HA     CA     N       109.470    3.000
 NLK      HA     CA     CB      108.340    3.000
 NLK      N      CA     CB      109.470    3.000
 NLK      CA     N      HNA     120.000    3.000
 NLK      CA     N      HN      120.000    3.000
 NLK      HNA    N      HN      120.000    3.000
 NLK      CA     CB     HB      109.470    3.000
 NLK      CA     CB     HBA     109.470    3.000
 NLK      CA     CB     CG      111.000    3.000
 NLK      HB     CB     HBA     107.900    3.000
 NLK      HB     CB     CG      109.470    3.000
 NLK      HBA    CB     CG      109.470    3.000
 NLK      CB     CG     HG      109.470    3.000
 NLK      CB     CG     HGA     109.470    3.000
 NLK      CB     CG     CD      111.000    3.000
 NLK      HG     CG     HGA     107.900    3.000
 NLK      HG     CG     CD      109.470    3.000
 NLK      HGA    CG     CD      109.470    3.000
 NLK      CG     CD     HD      109.470    3.000
 NLK      CG     CD     HDA     109.470    3.000
 NLK      CG     CD     CE      111.000    3.000
 NLK      HD     CD     HDA     107.900    3.000
 NLK      HD     CD     CE      109.470    3.000
 NLK      HDA    CD     CE      109.470    3.000
 NLK      CD     CE     HEB     109.470    3.000
 NLK      CD     CE     HEA     109.470    3.000
 NLK      CD     CE     HE      109.470    3.000
 NLK      HEB    CE     HEA     109.470    3.000
 NLK      HEB    CE     HE      109.470    3.000
 NLK      HEA    CE     HE      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
 NLK      var_1    O      C      CJ     CZ        -0.062   20.000   3
 NLK      var_2    C      CJ     CL     CX        64.928   20.000   3
 NLK      var_3    CJ     CL     CX     CV       180.000   20.000   3
 NLK      var_4    CL     CX     CV     CY      -179.959   20.000   3
 NLK      var_5    CX     CV     CY     HY       -59.957   20.000   3
 NLK      var_6    C      CJ     CZ     CW       -64.977   20.000   3
 NLK      var_7    CJ     CZ     CW     CA       179.977   20.000   3
 NLK      var_8    CZ     CW     CA     CB       -74.958   20.000   3
 NLK      var_9    CW     CA     N      HN        60.030   20.000   1
 NLK      var_10   CW     CA     CB     CG       175.003   20.000   3
 NLK      var_11   CA     CB     CG     CD       179.983   20.000   3
 NLK      var_12   CB     CG     CD     CE       179.987   20.000   3
 NLK      var_13   CG     CD     CE     HE       179.972   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
 NLK      chir_01  CA     N      CB     CW        negativ
 NLK      chir_02  CJ     CZ     CL     C         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
 NLK      plan-1    N         0.020
 NLK      plan-1    CA        0.020
 NLK      plan-1    HN        0.020
 NLK      plan-1    HNA       0.020
 NLK      plan-2    CW        0.020
 NLK      plan-2    CA        0.020
 NLK      plan-2    OA        0.020
 NLK      plan-2    CZ        0.020
 NLK      plan-3    C         0.020
 NLK      plan-3    OC        0.020
 NLK      plan-3    CJ        0.020
 NLK      plan-3    O         0.020
# ------------------------------------------------------
