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
NKX      NKX '"(2S)-2,3-bis(nitrooxy)propyl ethyl[' non-polymer        53  33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NKX
#
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
 NKX           OBG    O    O         0.000      0.000    0.000    0.000
 NKX           NBE    N    N         1.000     -1.094   -0.093    0.529
 NKX           OBF    O    O        -1.000     -1.203    0.054    1.732
 NKX           OBD    O    O2        0.000     -2.239   -0.370   -0.257
 NKX           CBC    C    CH2       0.000     -3.453   -0.451    0.493
 NKX           HBC    H    H         0.000     -3.631    0.500    1.000
 NKX           HBCA   H    H         0.000     -3.369   -1.247    1.235
 NKX           CAY    C    CH1       0.000     -4.617   -0.753   -0.453
 NKX           HAY    H    H         0.000     -4.645    0.001   -1.252
 NKX           OAZ    O    O2        0.000     -4.441   -2.049   -1.027
 NKX           NBA    N    N         1.000     -5.089   -2.219   -2.275
 NKX           OBB    O    O        -1.000     -5.010   -3.284   -2.861
 NKX           OAX    O    O         0.000     -5.724   -1.301   -2.761
 NKX           CAW    C    CH2       0.000     -5.931   -0.715    0.329
 NKX           HAW    H    H         0.000     -6.023    0.245    0.841
 NKX           HAWA   H    H         0.000     -5.939   -1.521    1.066
 NKX           OAV    O    O2        0.000     -7.045   -0.885   -0.587
 NKX           CAU    C    C         0.000     -8.282   -0.875   -0.055
 NKX           OAT    O    O         0.000     -8.427   -0.730    1.142
 NKX           NAQ    N    N         0.000     -9.359   -1.027   -0.851
 NKX           CAR    C    CH2       0.000     -9.184   -1.202   -2.294
 NKX           HAR    H    H         0.000    -10.000   -1.812   -2.688
 NKX           HARA   H    H         0.000     -8.232   -1.701   -2.487
 NKX           CAS    C    CH3       0.000     -9.191    0.166   -2.979
 NKX           HASB   H    H         0.000     -8.400    0.760   -2.598
 NKX           HASA   H    H         0.000     -9.065    0.043   -4.024
 NKX           HAS    H    H         0.000    -10.115    0.653   -2.792
 NKX           CAN    C    CH1       0.000    -10.705   -1.018   -0.272
 NKX           HAN    H    H         0.000    -11.439   -1.178   -1.073
 NKX           CAM    C    CH2       0.000    -10.818   -2.152    0.735
 NKX           HAM    H    H         0.000    -10.095   -1.988    1.537
 NKX           HAMA   H    H         0.000    -10.596   -3.096    0.233
 NKX           CAD    C    CH1       0.000    -12.235   -2.203    1.322
 NKX           HAD    H    H         0.000    -12.374   -3.137    1.884
 NKX           CAA    C    CH3       0.000    -13.269   -2.111    0.198
 NKX           HAAB   H    H         0.000    -13.164   -2.944   -0.448
 NKX           HAAA   H    H         0.000    -14.244   -2.107    0.613
 NKX           HAA    H    H         0.000    -13.116   -1.218   -0.351
 NKX           CAO    C    CR5       0.000    -10.958    0.338    0.365
 NKX           CAF    C    CR5       0.000    -11.666    0.530    1.494
 NKX           SAE    S    ST        0.000    -12.406   -0.774    2.440
 NKX           OAK    O    OS        0.000    -13.769   -0.394    2.572
 NKX           OAB    O    OS        0.000    -11.565   -0.916    3.577
 NKX           CAP    C    CR15      0.000    -10.470    1.526   -0.184
 NKX           HAP    H    H         0.000     -9.875    1.538   -1.088
 NKX           CAH    C    CR5       0.000    -10.779    2.638    0.471
 NKX           SAG    S    S2        0.000    -11.744    2.241    1.884
 NKX           SAI    S    ST        0.000    -10.295    4.265   -0.005
 NKX           OAC    O    OS        0.000    -10.330    5.055    1.175
 NKX           OAL    O    OS        0.000     -9.132    4.118   -0.808
 NKX           NAJ    N    NH2       0.000    -11.479    4.857   -1.000
 NKX           HNAA   H    H         0.000    -12.298    4.296   -1.229
 NKX           HNAJ   H    H         0.000    -11.407    5.792   -1.398
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
 NKX      OBG    n/a    NBE    START
 NKX      NBE    OBG    OBD    .
 NKX      OBF    NBE    .      .
 NKX      OBD    NBE    CBC    .
 NKX      CBC    OBD    CAY    .
 NKX      HBC    CBC    .      .
 NKX      HBCA   CBC    .      .
 NKX      CAY    CBC    CAW    .
 NKX      HAY    CAY    .      .
 NKX      OAZ    CAY    NBA    .
 NKX      NBA    OAZ    OAX    .
 NKX      OBB    NBA    .      .
 NKX      OAX    NBA    .      .
 NKX      CAW    CAY    OAV    .
 NKX      HAW    CAW    .      .
 NKX      HAWA   CAW    .      .
 NKX      OAV    CAW    CAU    .
 NKX      CAU    OAV    NAQ    .
 NKX      OAT    CAU    .      .
 NKX      NAQ    CAU    CAN    .
 NKX      CAR    NAQ    CAS    .
 NKX      HAR    CAR    .      .
 NKX      HARA   CAR    .      .
 NKX      CAS    CAR    HAS    .
 NKX      HASB   CAS    .      .
 NKX      HASA   CAS    .      .
 NKX      HAS    CAS    .      .
 NKX      CAN    NAQ    CAO    .
 NKX      HAN    CAN    .      .
 NKX      CAM    CAN    CAD    .
 NKX      HAM    CAM    .      .
 NKX      HAMA   CAM    .      .
 NKX      CAD    CAM    CAA    .
 NKX      HAD    CAD    .      .
 NKX      CAA    CAD    HAA    .
 NKX      HAAB   CAA    .      .
 NKX      HAAA   CAA    .      .
 NKX      HAA    CAA    .      .
 NKX      CAO    CAN    CAP    .
 NKX      CAF    CAO    SAE    .
 NKX      SAE    CAF    OAB    .
 NKX      OAK    SAE    .      .
 NKX      OAB    SAE    .      .
 NKX      CAP    CAO    CAH    .
 NKX      HAP    CAP    .      .
 NKX      CAH    CAP    SAI    .
 NKX      SAG    CAH    .      .
 NKX      SAI    CAH    NAJ    .
 NKX      OAC    SAI    .      .
 NKX      OAL    SAI    .      .
 NKX      NAJ    SAI    HNAJ   .
 NKX      HNAA   NAJ    .      .
 NKX      HNAJ   NAJ    .      END
 NKX      CAD    SAE    .    ADD
 NKX      CAF    SAG    .    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
 NKX      CAA    CAD       single      1.524    0.020
 NKX      OAB    SAE       double      1.436    0.020
 NKX      OAC    SAI       double      1.436    0.020
 NKX      CAD    SAE       single      1.665    0.020
 NKX      CAD    CAM       single      1.524    0.020
 NKX      SAE    CAF       single      1.645    0.020
 NKX      OAK    SAE       double      1.436    0.020
 NKX      CAF    SAG       single      1.745    0.020
 NKX      CAF    CAO       double      1.490    0.020
 NKX      SAG    CAH       single      1.745    0.020
 NKX      SAI    CAH       single      1.645    0.020
 NKX      CAH    CAP       double      1.387    0.020
 NKX      NAJ    SAI       single      1.600    0.020
 NKX      OAL    SAI       double      1.436    0.020
 NKX      CAM    CAN       single      1.524    0.020
 NKX      CAO    CAN       single      1.480    0.020
 NKX      CAN    NAQ       single      1.455    0.020
 NKX      CAP    CAO       single      1.387    0.020
 NKX      CAR    NAQ       single      1.455    0.020
 NKX      NAQ    CAU       single      1.330    0.020
 NKX      CAS    CAR       single      1.513    0.020
 NKX      OAT    CAU       double      1.220    0.020
 NKX      CAU    OAV       single      1.454    0.020
 NKX      OAV    CAW       single      1.426    0.020
 NKX      CAW    CAY       single      1.524    0.020
 NKX      OAX    NBA       double      1.220    0.020
 NKX      OAZ    CAY       single      1.426    0.020
 NKX      CAY    CBC       single      1.524    0.020
 NKX      NBA    OAZ       single      1.255    0.020
 NKX      OBB    NBA       single      1.400    0.020
 NKX      CBC    OBD       single      1.426    0.020
 NKX      OBD    NBE       single      1.255    0.020
 NKX      OBF    NBE       single      1.400    0.020
 NKX      NBE    OBG       double      1.220    0.020
 NKX      HAA    CAA       single      1.059    0.020
 NKX      HAAA   CAA       single      1.059    0.020
 NKX      HAAB   CAA       single      1.059    0.020
 NKX      HAD    CAD       single      1.099    0.020
 NKX      HNAJ   NAJ       single      1.010    0.020
 NKX      HNAA   NAJ       single      1.010    0.020
 NKX      HAM    CAM       single      1.092    0.020
 NKX      HAMA   CAM       single      1.092    0.020
 NKX      HAN    CAN       single      1.099    0.020
 NKX      HAP    CAP       single      1.083    0.020
 NKX      HAR    CAR       single      1.092    0.020
 NKX      HARA   CAR       single      1.092    0.020
 NKX      HAS    CAS       single      1.059    0.020
 NKX      HASA   CAS       single      1.059    0.020
 NKX      HASB   CAS       single      1.059    0.020
 NKX      HAW    CAW       single      1.092    0.020
 NKX      HAWA   CAW       single      1.092    0.020
 NKX      HAY    CAY       single      1.099    0.020
 NKX      HBC    CBC       single      1.092    0.020
 NKX      HBCA   CBC       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
 NKX      OBG    NBE    OBF     120.000    3.000
 NKX      OBG    NBE    OBD     120.000    3.000
 NKX      OBF    NBE    OBD     120.000    3.000
 NKX      NBE    OBD    CBC     120.000    3.000
 NKX      OBD    CBC    HBC     109.470    3.000
 NKX      OBD    CBC    HBCA    109.470    3.000
 NKX      OBD    CBC    CAY     109.470    3.000
 NKX      HBC    CBC    HBCA    107.900    3.000
 NKX      HBC    CBC    CAY     109.470    3.000
 NKX      HBCA   CBC    CAY     109.470    3.000
 NKX      CBC    CAY    HAY     108.340    3.000
 NKX      CBC    CAY    OAZ     109.470    3.000
 NKX      CBC    CAY    CAW     109.470    3.000
 NKX      HAY    CAY    OAZ     109.470    3.000
 NKX      HAY    CAY    CAW     108.340    3.000
 NKX      OAZ    CAY    CAW     109.470    3.000
 NKX      CAY    OAZ    NBA     120.000    3.000
 NKX      OAZ    NBA    OBB     120.000    3.000
 NKX      OAZ    NBA    OAX     120.000    3.000
 NKX      OBB    NBA    OAX     120.000    3.000
 NKX      CAY    CAW    HAW     109.470    3.000
 NKX      CAY    CAW    HAWA    109.470    3.000
 NKX      CAY    CAW    OAV     109.470    3.000
 NKX      HAW    CAW    HAWA    107.900    3.000
 NKX      HAW    CAW    OAV     109.470    3.000
 NKX      HAWA   CAW    OAV     109.470    3.000
 NKX      CAW    OAV    CAU     120.000    3.000
 NKX      OAV    CAU    OAT     119.000    3.000
 NKX      OAV    CAU    NAQ     120.000    3.000
 NKX      OAT    CAU    NAQ     123.000    3.000
 NKX      CAU    NAQ    CAR     127.000    3.000
 NKX      CAU    NAQ    CAN     121.000    3.000
 NKX      CAR    NAQ    CAN     112.000    3.000
 NKX      NAQ    CAR    HAR     109.470    3.000
 NKX      NAQ    CAR    HARA    109.470    3.000
 NKX      NAQ    CAR    CAS     109.500    3.000
 NKX      HAR    CAR    HARA    107.900    3.000
 NKX      HAR    CAR    CAS     109.470    3.000
 NKX      HARA   CAR    CAS     109.470    3.000
 NKX      CAR    CAS    HASB    109.470    3.000
 NKX      CAR    CAS    HASA    109.470    3.000
 NKX      CAR    CAS    HAS     109.470    3.000
 NKX      HASB   CAS    HASA    109.470    3.000
 NKX      HASB   CAS    HAS     109.470    3.000
 NKX      HASA   CAS    HAS     109.470    3.000
 NKX      NAQ    CAN    HAN     109.470    3.000
 NKX      NAQ    CAN    CAM     105.000    3.000
 NKX      NAQ    CAN    CAO     109.500    3.000
 NKX      HAN    CAN    CAM     108.340    3.000
 NKX      HAN    CAN    CAO     109.470    3.000
 NKX      CAM    CAN    CAO     109.470    3.000
 NKX      CAN    CAM    HAM     109.470    3.000
 NKX      CAN    CAM    HAMA    109.470    3.000
 NKX      CAN    CAM    CAD     111.000    3.000
 NKX      HAM    CAM    HAMA    107.900    3.000
 NKX      HAM    CAM    CAD     109.470    3.000
 NKX      HAMA   CAM    CAD     109.470    3.000
 NKX      CAM    CAD    HAD     108.340    3.000
 NKX      CAM    CAD    CAA     111.000    3.000
 NKX      CAM    CAD    SAE     109.500    3.000
 NKX      HAD    CAD    CAA     108.340    3.000
 NKX      HAD    CAD    SAE     109.500    3.000
 NKX      CAA    CAD    SAE     109.500    3.000
 NKX      CAD    CAA    HAAB    109.470    3.000
 NKX      CAD    CAA    HAAA    109.470    3.000
 NKX      CAD    CAA    HAA     109.470    3.000
 NKX      HAAB   CAA    HAAA    109.470    3.000
 NKX      HAAB   CAA    HAA     109.470    3.000
 NKX      HAAA   CAA    HAA     109.470    3.000
 NKX      CAN    CAO    CAF     126.000    3.000
 NKX      CAN    CAO    CAP     108.000    3.000
 NKX      CAF    CAO    CAP     108.000    3.000
 NKX      CAO    CAF    SAE     108.000    3.000
 NKX      CAO    CAF    SAG     108.000    3.000
 NKX      SAE    CAF    SAG     108.000    3.000
 NKX      CAF    SAE    OAK     109.500    3.000
 NKX      CAF    SAE    OAB     109.500    3.000
 NKX      CAF    SAE    CAD     109.500    3.000
 NKX      OAK    SAE    OAB     109.500    3.000
 NKX      OAK    SAE    CAD     109.500    3.000
 NKX      OAB    SAE    CAD     109.500    3.000
 NKX      CAO    CAP    HAP     126.000    3.000
 NKX      CAO    CAP    CAH     108.000    3.000
 NKX      HAP    CAP    CAH     126.000    3.000
 NKX      CAP    CAH    SAG     108.000    3.000
 NKX      CAP    CAH    SAI     108.000    3.000
 NKX      SAG    CAH    SAI     108.000    3.000
 NKX      CAH    SAG    CAF      91.021    3.000
 NKX      CAH    SAI    OAC     109.500    3.000
 NKX      CAH    SAI    OAL     109.500    3.000
 NKX      CAH    SAI    NAJ     109.500    3.000
 NKX      OAC    SAI    OAL     109.500    3.000
 NKX      OAC    SAI    NAJ     109.500    3.000
 NKX      OAL    SAI    NAJ     109.500    3.000
 NKX      SAI    NAJ    HNAA    120.000    3.000
 NKX      SAI    NAJ    HNAJ    120.000    3.000
 NKX      HNAA   NAJ    HNAJ    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
 NKX      var_1    OBG    NBE    OBD    CBC     -179.984   20.000   1
 NKX      var_2    NBE    OBD    CBC    CAY      179.998   20.000   1
 NKX      var_3    OBD    CBC    CAY    CAW     -174.984   20.000   3
 NKX      var_4    CBC    CAY    OAZ    NBA     -155.016   20.000   1
 NKX      var_5    CAY    OAZ    NBA    OAX       -0.011   20.000   1
 NKX      var_6    CBC    CAY    CAW    OAV      175.030   20.000   3
 NKX      var_7    CAY    CAW    OAV    CAU     -179.990   20.000   1
 NKX      var_8    CAW    OAV    CAU    NAQ      179.969   20.000   1
 NKX      CONST_1  OAV    CAU    NAQ    CAN      180.000    0.000   0
 NKX      var_9    CAU    NAQ    CAR    CAS      -90.043   20.000   1
 NKX      var_10   NAQ    CAR    CAS    HAS      -59.970   20.000   3
 NKX      var_11   CAU    NAQ    CAN    CAO       62.600   20.000   3
 NKX      var_12   NAQ    CAN    CAM    CAD      180.000   20.000   3
 NKX      var_13   CAN    CAM    CAD    CAA       60.000   20.000   3
 NKX      var_14   CAM    CAD    SAE    CAF       30.000   20.000   1
 NKX      var_15   CAM    CAD    CAA    HAA      -57.726   20.000   3
 NKX      var_16   NAQ    CAN    CAO    CAP       30.000   20.000   1
 NKX      CONST_2  CAN    CAO    CAF    SAE        0.000    0.000   0
 NKX      CONST_3  CAO    CAF    SAG    CAH        0.000    0.000   0
 NKX      var_17   CAO    CAF    SAE    OAB       90.000   20.000   1
 NKX      CONST_4  CAN    CAO    CAP    CAH      180.000    0.000   0
 NKX      CONST_5  CAO    CAP    CAH    SAI      180.000    0.000   0
 NKX      CONST_6  CAP    CAH    SAG    CAF        0.000    0.000   0
 NKX      var_18   CAP    CAH    SAI    NAJ       89.963   20.000   1
 NKX      var_19   CAH    SAI    NAJ    HNAJ    -179.989   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
 NKX      chir_01  CAD    CAA    SAE    CAM       positiv
 NKX      chir_02  SAE    OAB    CAD    CAF       positiv
 NKX      chir_03  SAI    OAC    CAH    NAJ       negativ
 NKX      chir_04  CAN    CAM    CAO    NAQ       negativ
 NKX      chir_05  CAY    CAW    OAZ    CBC       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
 NKX      plan-1    CAF       0.020
 NKX      plan-1    SAE       0.020
 NKX      plan-1    SAG       0.020
 NKX      plan-1    CAO       0.020
 NKX      plan-1    CAH       0.020
 NKX      plan-1    CAP       0.020
 NKX      plan-1    SAI       0.020
 NKX      plan-1    CAN       0.020
 NKX      plan-1    HAP       0.020
 NKX      plan-2    NAJ       0.020
 NKX      plan-2    SAI       0.020
 NKX      plan-2    HNAJ      0.020
 NKX      plan-2    HNAA      0.020
 NKX      plan-3    NAQ       0.020
 NKX      plan-3    CAN       0.020
 NKX      plan-3    CAR       0.020
 NKX      plan-3    CAU       0.020
 NKX      plan-4    CAU       0.020
 NKX      plan-4    NAQ       0.020
 NKX      plan-4    OAT       0.020
 NKX      plan-4    OAV       0.020
 NKX      plan-5    NBA       0.020
 NKX      plan-5    OAX       0.020
 NKX      plan-5    OAZ       0.020
 NKX      plan-5    OBB       0.020
 NKX      plan-6    NBE       0.020
 NKX      plan-6    OBD       0.020
 NKX      plan-6    OBF       0.020
 NKX      plan-6    OBG       0.020
# ------------------------------------------------------
