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
K2N      K2N '"ethyl [(2S)-5-amino-2-methyl-3-phen' non-polymer        43  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K2N
#
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
 K2N           OAD    O    O         0.000      0.000    0.000    0.000
 K2N           CAQ    C    C         0.000      0.045   -1.192   -0.229
 K2N           OAP    O    O2        0.000      1.228   -1.835   -0.224
 K2N           CAK    C    CH2       0.000      2.409   -1.040    0.064
 K2N           HAK    H    H         0.000      2.312   -0.591    1.055
 K2N           H19    H    H         0.000      2.507   -0.250   -0.684
 K2N           CAA    C    CH3       0.000      3.648   -1.936    0.028
 K2N           H3     H    H         0.000      3.744   -2.372   -0.934
 K2N           HAAA   H    H         0.000      4.512   -1.358    0.238
 K2N           HAA    H    H         0.000      3.555   -2.703    0.753
 K2N           NAN    N    NH1       0.000     -1.090   -1.871   -0.490
 K2N           HNAN   H    H         0.000     -1.046   -2.844   -0.756
 K2N           CAU    C    CR6       0.000     -2.323   -1.231   -0.392
 K2N           NAM    N    NRD6      0.000     -2.364    0.070   -0.141
 K2N           CAT    C    CR6       0.000     -3.506    0.738   -0.050
 K2N           NAC    N    NH2       0.000     -3.492    2.100    0.214
 K2N           HNAA   H    H         0.000     -4.361    2.622    0.286
 K2N           HNAC   H    H         0.000     -2.613    2.594    0.340
 K2N           CAW    C    CR66      0.000     -4.726    0.068   -0.210
 K2N           NAL    N    NRD6      0.000     -5.915    0.722   -0.128
 K2N           CAV    C    CR66      0.000     -4.708   -1.317   -0.465
 K2N           CAJ    C    CR16      0.000     -3.491   -1.968   -0.558
 K2N           HAJ    H    H         0.000     -3.448   -3.031   -0.758
 K2N           NAO    N    NR16      0.000     -5.921   -1.983   -0.610
 K2N           HNAO   H    H         0.000     -6.002   -2.840   -1.193
 K2N           CAX    C    CH1       0.000     -7.084   -1.421    0.098
 K2N           HAX    H    H         0.000     -8.010   -1.791   -0.365
 K2N           CAB    C    CH3       0.000     -7.041   -1.843    1.567
 K2N           HABB   H    H         0.000     -7.878   -1.439    2.076
 K2N           HABA   H    H         0.000     -7.066   -2.900    1.633
 K2N           HAB    H    H         0.000     -6.150   -1.484    2.014
 K2N           CAR    C    CR6       0.000     -7.038    0.081    0.003
 K2N           CAS    C    CR6       0.000     -8.297    0.843    0.061
 K2N           CAH    C    CR16      0.000     -9.518    0.173    0.184
 K2N           HAH    H    H         0.000     -9.541   -0.908    0.242
 K2N           CAF    C    CR16      0.000    -10.694    0.893    0.230
 K2N           HAF    H    H         0.000    -11.640    0.376    0.325
 K2N           CAI    C    CR16      0.000     -8.279    2.239   -0.025
 K2N           HAI    H    H         0.000     -7.338    2.764   -0.134
 K2N           CAG    C    CR16      0.000     -9.462    2.944    0.030
 K2N           HAG    H    H         0.000     -9.449    4.026   -0.027
 K2N           CAE    C    CR16      0.000    -10.666    2.275    0.158
 K2N           HAE    H    H         0.000    -11.592    2.835    0.201
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
 K2N      OAD    n/a    CAQ    START
 K2N      CAQ    OAD    NAN    .
 K2N      OAP    CAQ    CAK    .
 K2N      CAK    OAP    CAA    .
 K2N      HAK    CAK    .      .
 K2N      H19    CAK    .      .
 K2N      CAA    CAK    HAA    .
 K2N      H3     CAA    .      .
 K2N      HAAA   CAA    .      .
 K2N      HAA    CAA    .      .
 K2N      NAN    CAQ    CAU    .
 K2N      HNAN   NAN    .      .
 K2N      CAU    NAN    NAM    .
 K2N      NAM    CAU    CAT    .
 K2N      CAT    NAM    CAW    .
 K2N      NAC    CAT    HNAC   .
 K2N      HNAA   NAC    .      .
 K2N      HNAC   NAC    .      .
 K2N      CAW    CAT    CAV    .
 K2N      NAL    CAW    .      .
 K2N      CAV    CAW    NAO    .
 K2N      CAJ    CAV    HAJ    .
 K2N      HAJ    CAJ    .      .
 K2N      NAO    CAV    CAX    .
 K2N      HNAO   NAO    .      .
 K2N      CAX    NAO    CAR    .
 K2N      HAX    CAX    .      .
 K2N      CAB    CAX    HAB    .
 K2N      HABB   CAB    .      .
 K2N      HABA   CAB    .      .
 K2N      HAB    CAB    .      .
 K2N      CAR    CAX    CAS    .
 K2N      CAS    CAR    CAI    .
 K2N      CAH    CAS    CAF    .
 K2N      HAH    CAH    .      .
 K2N      CAF    CAH    HAF    .
 K2N      HAF    CAF    .      .
 K2N      CAI    CAS    CAG    .
 K2N      HAI    CAI    .      .
 K2N      CAG    CAI    CAE    .
 K2N      HAG    CAG    .      .
 K2N      CAE    CAG    HAE    .
 K2N      HAE    CAE    .      END
 K2N      CAE    CAF    .    ADD
 K2N      CAJ    CAU    .    ADD
 K2N      NAL    CAR    .    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
 K2N      CAB    CAX       single      1.524    0.020
 K2N      NAC    CAT       single      1.355    0.020
 K2N      CAE    CAF       single      1.390    0.020
 K2N      CAF    CAH       double      1.390    0.020
 K2N      CAE    CAG       double      1.390    0.020
 K2N      CAG    CAI       single      1.390    0.020
 K2N      CAI    CAS       double      1.390    0.020
 K2N      CAJ    CAU       single      1.390    0.020
 K2N      CAA    CAK       single      1.513    0.020
 K2N      NAL    CAW       single      1.350    0.020
 K2N      NAM    CAU       double      1.350    0.020
 K2N      NAN    CAQ       single      1.330    0.020
 K2N      NAO    CAV       single      1.337    0.020
 K2N      CAK    OAP       single      1.426    0.020
 K2N      OAP    CAQ       single      1.454    0.020
 K2N      CAQ    OAD       double      1.220    0.020
 K2N      NAL    CAR       double      1.350    0.020
 K2N      CAH    CAS       single      1.390    0.020
 K2N      CAS    CAR       single      1.487    0.020
 K2N      CAT    NAM       single      1.350    0.020
 K2N      CAU    NAN       single      1.350    0.020
 K2N      CAJ    CAV       double      1.390    0.020
 K2N      CAW    CAT       double      1.490    0.020
 K2N      CAV    CAW       single      1.490    0.020
 K2N      CAX    NAO       single      1.465    0.020
 K2N      CAR    CAX       single      1.480    0.020
 K2N      HAA    CAA       single      1.059    0.020
 K2N      HAAA   CAA       single      1.059    0.020
 K2N      H3     CAA       single      1.059    0.020
 K2N      HAB    CAB       single      1.059    0.020
 K2N      HABA   CAB       single      1.059    0.020
 K2N      HABB   CAB       single      1.059    0.020
 K2N      HNAC   NAC       single      1.010    0.020
 K2N      HNAA   NAC       single      1.010    0.020
 K2N      HAE    CAE       single      1.083    0.020
 K2N      HAF    CAF       single      1.083    0.020
 K2N      HAG    CAG       single      1.083    0.020
 K2N      HAH    CAH       single      1.083    0.020
 K2N      HAJ    CAJ       single      1.083    0.020
 K2N      HNAN   NAN       single      1.010    0.020
 K2N      HNAO   NAO       single      1.040    0.020
 K2N      HAX    CAX       single      1.099    0.020
 K2N      HAI    CAI       single      1.083    0.020
 K2N      HAK    CAK       single      1.092    0.020
 K2N      H19    CAK       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
 K2N      OAD    CAQ    OAP     119.000    3.000
 K2N      OAD    CAQ    NAN     123.000    3.000
 K2N      OAP    CAQ    NAN     118.000    3.000
 K2N      CAQ    OAP    CAK     120.000    3.000
 K2N      OAP    CAK    HAK     109.470    3.000
 K2N      OAP    CAK    H19     109.470    3.000
 K2N      OAP    CAK    CAA     109.470    3.000
 K2N      HAK    CAK    H19     107.900    3.000
 K2N      HAK    CAK    CAA     109.470    3.000
 K2N      H19    CAK    CAA     109.470    3.000
 K2N      CAK    CAA    H3      109.470    3.000
 K2N      CAK    CAA    HAAA    109.470    3.000
 K2N      CAK    CAA    HAA     109.470    3.000
 K2N      H3     CAA    HAAA    109.470    3.000
 K2N      H3     CAA    HAA     109.470    3.000
 K2N      HAAA   CAA    HAA     109.470    3.000
 K2N      CAQ    NAN    HNAN    120.000    3.000
 K2N      CAQ    NAN    CAU     120.000    3.000
 K2N      HNAN   NAN    CAU     120.000    3.000
 K2N      NAN    CAU    NAM     120.000    3.000
 K2N      NAN    CAU    CAJ     120.000    3.000
 K2N      NAM    CAU    CAJ     120.000    3.000
 K2N      CAU    NAM    CAT     120.000    3.000
 K2N      NAM    CAT    NAC     120.000    3.000
 K2N      NAM    CAT    CAW     120.000    3.000
 K2N      NAC    CAT    CAW     120.000    3.000
 K2N      CAT    NAC    HNAA    120.000    3.000
 K2N      CAT    NAC    HNAC    120.000    3.000
 K2N      HNAA   NAC    HNAC    120.000    3.000
 K2N      CAT    CAW    NAL     120.000    3.000
 K2N      CAT    CAW    CAV     120.000    3.000
 K2N      NAL    CAW    CAV     120.000    3.000
 K2N      CAW    NAL    CAR     120.000    3.000
 K2N      CAW    CAV    CAJ     120.000    3.000
 K2N      CAW    CAV    NAO     120.000    3.000
 K2N      CAJ    CAV    NAO     120.000    3.000
 K2N      CAV    CAJ    HAJ     120.000    3.000
 K2N      CAV    CAJ    CAU     120.000    3.000
 K2N      HAJ    CAJ    CAU     120.000    3.000
 K2N      CAV    NAO    HNAO    120.000    3.000
 K2N      CAV    NAO    CAX     120.000    3.000
 K2N      HNAO   NAO    CAX     120.000    3.000
 K2N      NAO    CAX    HAX     109.500    3.000
 K2N      NAO    CAX    CAB     109.500    3.000
 K2N      NAO    CAX    CAR     109.500    3.000
 K2N      HAX    CAX    CAB     108.340    3.000
 K2N      HAX    CAX    CAR     109.470    3.000
 K2N      CAB    CAX    CAR     109.470    3.000
 K2N      CAX    CAB    HABB    109.470    3.000
 K2N      CAX    CAB    HABA    109.470    3.000
 K2N      CAX    CAB    HAB     109.470    3.000
 K2N      HABB   CAB    HABA    109.470    3.000
 K2N      HABB   CAB    HAB     109.470    3.000
 K2N      HABA   CAB    HAB     109.470    3.000
 K2N      CAX    CAR    CAS     120.000    3.000
 K2N      CAX    CAR    NAL     120.000    3.000
 K2N      CAS    CAR    NAL     120.000    3.000
 K2N      CAR    CAS    CAH     120.000    3.000
 K2N      CAR    CAS    CAI     120.000    3.000
 K2N      CAH    CAS    CAI     120.000    3.000
 K2N      CAS    CAH    HAH     120.000    3.000
 K2N      CAS    CAH    CAF     120.000    3.000
 K2N      HAH    CAH    CAF     120.000    3.000
 K2N      CAH    CAF    HAF     120.000    3.000
 K2N      CAH    CAF    CAE     120.000    3.000
 K2N      HAF    CAF    CAE     120.000    3.000
 K2N      CAS    CAI    HAI     120.000    3.000
 K2N      CAS    CAI    CAG     120.000    3.000
 K2N      HAI    CAI    CAG     120.000    3.000
 K2N      CAI    CAG    HAG     120.000    3.000
 K2N      CAI    CAG    CAE     120.000    3.000
 K2N      HAG    CAG    CAE     120.000    3.000
 K2N      CAG    CAE    HAE     120.000    3.000
 K2N      CAG    CAE    CAF     120.000    3.000
 K2N      HAE    CAE    CAF     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
 K2N      var_1    OAD    CAQ    OAP    CAK        0.019   20.000   1
 K2N      var_2    CAQ    OAP    CAK    CAA      179.951   20.000   1
 K2N      var_3    OAP    CAK    CAA    HAA      -59.963   20.000   3
 K2N      CONST_1  OAD    CAQ    NAN    CAU        0.000    0.000   0
 K2N      var_4    CAQ    NAN    CAU    NAM        5.098   20.000   1
 K2N      CONST_2  NAN    CAU    NAM    CAT      180.000    0.000   0
 K2N      CONST_3  CAU    NAM    CAT    CAW        0.000    0.000   0
 K2N      CONST_4  NAM    CAT    NAC    HNAC       0.007    0.000   0
 K2N      CONST_5  NAM    CAT    CAW    CAV        0.000    0.000   0
 K2N      CONST_6  CAT    CAW    NAL    CAR      180.000    0.000   0
 K2N      CONST_7  CAW    NAL    CAR    CAX        0.000    0.000   0
 K2N      CONST_8  CAT    CAW    CAV    NAO      180.000    0.000   0
 K2N      CONST_9  CAW    CAV    CAJ    CAU        0.000    0.000   0
 K2N      CONST_10 CAV    CAJ    CAU    NAN      180.000    0.000   0
 K2N      CONST_11 CAW    CAV    NAO    CAX      -30.000    0.000   0
 K2N      CONST_12 CAV    NAO    CAX    CAR       30.000    0.000   0
 K2N      var_5    NAO    CAX    CAB    HAB       59.986   20.000   3
 K2N      CONST_13 NAO    CAX    CAR    CAS      150.000    0.000   0
 K2N      CONST_14 CAX    CAR    CAS    CAI      180.000    0.000   0
 K2N      CONST_15 CAR    CAS    CAH    CAF      180.000    0.000   0
 K2N      CONST_16 CAS    CAH    CAF    CAE        0.000    0.000   0
 K2N      CONST_17 CAR    CAS    CAI    CAG      180.000    0.000   0
 K2N      CONST_18 CAS    CAI    CAG    CAE        0.000    0.000   0
 K2N      CONST_19 CAI    CAG    CAE    CAF        0.000    0.000   0
 K2N      CONST_20 CAG    CAE    CAF    CAH        0.000    0.000   0
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
 K2N      chir_01  CAX    CAB    NAO    CAR       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
 K2N      plan-1    NAC       0.020
 K2N      plan-1    CAT       0.020
 K2N      plan-1    HNAC      0.020
 K2N      plan-1    HNAA      0.020
 K2N      plan-2    CAE       0.020
 K2N      plan-2    CAF       0.020
 K2N      plan-2    CAG       0.020
 K2N      plan-2    HAE       0.020
 K2N      plan-2    CAH       0.020
 K2N      plan-2    CAI       0.020
 K2N      plan-2    CAS       0.020
 K2N      plan-2    HAF       0.020
 K2N      plan-2    HAG       0.020
 K2N      plan-2    HAH       0.020
 K2N      plan-2    HAI       0.020
 K2N      plan-2    CAR       0.020
 K2N      plan-3    CAJ       0.020
 K2N      plan-3    CAU       0.020
 K2N      plan-3    CAV       0.020
 K2N      plan-3    HAJ       0.020
 K2N      plan-3    NAM       0.020
 K2N      plan-3    CAT       0.020
 K2N      plan-3    NAC       0.020
 K2N      plan-3    CAW       0.020
 K2N      plan-3    NAN       0.020
 K2N      plan-3    NAO       0.020
 K2N      plan-3    NAL       0.020
 K2N      plan-3    CAR       0.020
 K2N      plan-3    CAX       0.020
 K2N      plan-3    HNAO      0.020
 K2N      plan-3    CAS       0.020
 K2N      plan-3    HNAA      0.020
 K2N      plan-3    HNAC      0.020
 K2N      plan-3    HNAN      0.020
 K2N      plan-4    NAN       0.020
 K2N      plan-4    CAQ       0.020
 K2N      plan-4    CAU       0.020
 K2N      plan-4    HNAN      0.020
 K2N      plan-5    CAQ       0.020
 K2N      plan-5    OAD       0.020
 K2N      plan-5    NAN       0.020
 K2N      plan-5    OAP       0.020
 K2N      plan-5    HNAN      0.020
# ------------------------------------------------------
