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
NR3      NR3 '"(1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)' non-polymer        51  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NR3
#
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
 NR3           OAK    O    OS        0.000      0.000    0.000    0.000
 NR3           SAZ    S    ST        0.000     -0.950    1.035    0.379
 NR3           OAI    O    OS        0.000     -0.325    2.091    1.158
 NR3           OAJ    O    OS       -1.000     -1.673    1.559   -0.771
 NR3           OAP    O    O2        0.000     -1.981    0.374    1.281
 NR3           CAX    C    CH1       0.000     -2.507   -0.850    0.765
 NR3           HAX    H    H         0.000     -2.194   -0.971   -0.281
 NR3           CAV    C    CH1       0.000     -1.980   -2.022    1.595
 NR3           HAV    H    H         0.000     -2.381   -1.958    2.616
 NR3           OAH    O    OH1       0.000     -0.552   -1.970    1.639
 NR3           HOAH   H    H         0.000     -0.200   -2.026    0.740
 NR3           CAT    C    CH1       0.000     -2.422   -3.340    0.954
 NR3           HAT    H    H         0.000     -3.514   -3.433    1.024
 NR3           OAF    O    OH1       0.000     -2.029   -3.357   -0.419
 NR3           HOAF   H    H         0.000     -1.068   -3.276   -0.480
 NR3           CAQ    C    CH1       0.000     -1.763   -4.509    1.687
 NR3           HAQ    H    H         0.000     -0.670   -4.417    1.618
 NR3           OAC    O    OH1       0.000     -2.156   -4.492    3.062
 NR3           HOAC   H    H         0.000     -3.118   -4.574    3.122
 NR3           CAL    C    CH2       0.000     -2.205   -5.827    1.048
 NR3           HAL    H    H         0.000     -1.986   -5.803   -0.022
 NR3           HALA   H    H         0.000     -3.279   -5.960    1.195
 NR3           OAA    O    OH1       0.000     -1.502   -6.911    1.655
 NR3           HOAA   H    H         0.000     -1.782   -7.743    1.251
 NR3           CAS    C    CH1       0.000     -4.035   -0.819    0.839
 NR3           HAS    H    H         0.000     -4.351   -0.813    1.892
 NR3           OAE    O    OH1       0.000     -4.567   -1.976    0.190
 NR3           HOAE   H    H         0.000     -4.289   -1.981   -0.736
 NR3           CAO    C    CH2       0.000     -4.555    0.440    0.144
 NR3           HAO    H    H         0.000     -4.318    0.392   -0.921
 NR3           HAOA   H    H         0.000     -4.080    1.320    0.582
 NR3           SAY    S    ST        1.000     -6.353    0.552    0.360
 NR3           HSAY   H    H         0.000     -6.784    0.562    1.515
 NR3           CAN    C    CH2       0.000     -6.987   -0.758   -0.766
 NR3           HANA   H    H         0.000     -7.297   -1.667   -0.245
 NR3           HAN    H    H         0.000     -6.293   -1.018   -1.567
 NR3           CAW    C    CH1       0.000     -6.811    1.962   -0.721
 NR3           HAW    H    H         0.000     -5.937    2.309   -1.288
 NR3           CAM    C    CH2       0.000     -7.391    3.105    0.116
 NR3           HAM    H    H         0.000     -6.605    3.532    0.742
 NR3           HAMA   H    H         0.000     -8.192    2.721    0.751
 NR3           OAB    O    OH1       0.000     -7.911    4.113   -0.753
 NR3           HOAB   H    H         0.000     -8.278    4.835   -0.225
 NR3           CAU    C    CH1       0.000     -7.879    1.402   -1.673
 NR3           HAU    H    H         0.000     -8.788    2.014   -1.587
 NR3           OAG    O    OH1       0.000     -7.392    1.486   -3.014
 NR3           HOAG   H    H         0.000     -8.084    1.200   -3.626
 NR3           CAR    C    CH1       0.000     -8.232   -0.054   -1.365
 NR3           HAR    H    H         0.000     -8.533   -0.564   -2.291
 NR3           OAD    O    OH1       0.000     -9.307   -0.098   -0.425
 NR3           HOAD   H    H         0.000     -9.540   -1.019   -0.244
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
 NR3      OAK    n/a    SAZ    START
 NR3      SAZ    OAK    OAP    .
 NR3      OAI    SAZ    .      .
 NR3      OAJ    SAZ    .      .
 NR3      OAP    SAZ    CAX    .
 NR3      CAX    OAP    CAS    .
 NR3      HAX    CAX    .      .
 NR3      CAV    CAX    CAT    .
 NR3      HAV    CAV    .      .
 NR3      OAH    CAV    HOAH   .
 NR3      HOAH   OAH    .      .
 NR3      CAT    CAV    CAQ    .
 NR3      HAT    CAT    .      .
 NR3      OAF    CAT    HOAF   .
 NR3      HOAF   OAF    .      .
 NR3      CAQ    CAT    CAL    .
 NR3      HAQ    CAQ    .      .
 NR3      OAC    CAQ    HOAC   .
 NR3      HOAC   OAC    .      .
 NR3      CAL    CAQ    OAA    .
 NR3      HAL    CAL    .      .
 NR3      HALA   CAL    .      .
 NR3      OAA    CAL    HOAA   .
 NR3      HOAA   OAA    .      .
 NR3      CAS    CAX    CAO    .
 NR3      HAS    CAS    .      .
 NR3      OAE    CAS    HOAE   .
 NR3      HOAE   OAE    .      .
 NR3      CAO    CAS    SAY    .
 NR3      HAO    CAO    .      .
 NR3      HAOA   CAO    .      .
 NR3      SAY    CAO    CAW    .
 NR3      HSAY   SAY    .      .
 NR3      CAN    SAY    HAN    .
 NR3      HANA   CAN    .      .
 NR3      HAN    CAN    .      .
 NR3      CAW    SAY    CAU    .
 NR3      HAW    CAW    .      .
 NR3      CAM    CAW    OAB    .
 NR3      HAM    CAM    .      .
 NR3      HAMA   CAM    .      .
 NR3      OAB    CAM    HOAB   .
 NR3      HOAB   OAB    .      .
 NR3      CAU    CAW    CAR    .
 NR3      HAU    CAU    .      .
 NR3      OAG    CAU    HOAG   .
 NR3      HOAG   OAG    .      .
 NR3      CAR    CAU    OAD    .
 NR3      HAR    CAR    .      .
 NR3      OAD    CAR    HOAD   .
 NR3      HOAD   OAD    .      END
 NR3      CAN    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
 NR3      OAA    CAL       single      1.432    0.020
 NR3      OAB    CAM       single      1.432    0.020
 NR3      OAC    CAQ       single      1.432    0.020
 NR3      OAD    CAR       single      1.432    0.020
 NR3      OAE    CAS       single      1.432    0.020
 NR3      OAF    CAT       single      1.432    0.020
 NR3      OAG    CAU       single      1.432    0.020
 NR3      OAH    CAV       single      1.432    0.020
 NR3      OAI    SAZ       deloc       1.480    0.020
 NR3      OAJ    SAZ       deloc       1.480    0.020
 NR3      SAZ    OAK       deloc       1.480    0.020
 NR3      CAL    CAQ       single      1.524    0.020
 NR3      CAM    CAW       single      1.524    0.020
 NR3      CAN    CAR       single      1.524    0.020
 NR3      CAN    SAY       single      1.662    0.020
 NR3      CAO    CAS       single      1.524    0.020
 NR3      SAY    CAO       single      1.662    0.020
 NR3      CAX    OAP       single      1.426    0.020
 NR3      OAP    SAZ       single      1.535    0.020
 NR3      CAQ    CAT       single      1.524    0.020
 NR3      CAR    CAU       single      1.524    0.020
 NR3      CAS    CAX       single      1.524    0.020
 NR3      CAT    CAV       single      1.524    0.020
 NR3      CAU    CAW       single      1.524    0.020
 NR3      CAV    CAX       single      1.524    0.020
 NR3      CAW    SAY       single      1.665    0.020
 NR3      HOAA   OAA       single      0.967    0.020
 NR3      HOAB   OAB       single      0.967    0.020
 NR3      HOAC   OAC       single      0.967    0.020
 NR3      HOAD   OAD       single      0.967    0.020
 NR3      HOAE   OAE       single      0.967    0.020
 NR3      HOAF   OAF       single      0.967    0.020
 NR3      HOAG   OAG       single      0.967    0.020
 NR3      HOAH   OAH       single      0.967    0.020
 NR3      HAL    CAL       single      1.092    0.020
 NR3      HALA   CAL       single      1.092    0.020
 NR3      HAM    CAM       single      1.092    0.020
 NR3      HAMA   CAM       single      1.092    0.020
 NR3      HAN    CAN       single      1.092    0.020
 NR3      HANA   CAN       single      1.092    0.020
 NR3      HAO    CAO       single      1.092    0.020
 NR3      HAOA   CAO       single      1.092    0.020
 NR3      HAQ    CAQ       single      1.099    0.020
 NR3      HAR    CAR       single      1.099    0.020
 NR3      HAS    CAS       single      1.099    0.020
 NR3      HAT    CAT       single      1.099    0.020
 NR3      HAU    CAU       single      1.099    0.020
 NR3      HAV    CAV       single      1.099    0.020
 NR3      HAW    CAW       single      1.099    0.020
 NR3      HAX    CAX       single      1.099    0.020
 NR3      HSAY   SAY       single      1.234    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
 NR3      OAK    SAZ    OAI     109.500    3.000
 NR3      OAK    SAZ    OAJ     109.500    3.000
 NR3      OAK    SAZ    OAP     109.500    3.000
 NR3      OAI    SAZ    OAJ     109.500    3.000
 NR3      OAI    SAZ    OAP     109.500    3.000
 NR3      OAJ    SAZ    OAP     109.500    3.000
 NR3      SAZ    OAP    CAX     120.000    3.000
 NR3      OAP    CAX    HAX     109.470    3.000
 NR3      OAP    CAX    CAV     109.470    3.000
 NR3      OAP    CAX    CAS     109.470    3.000
 NR3      HAX    CAX    CAV     108.340    3.000
 NR3      HAX    CAX    CAS     108.340    3.000
 NR3      CAV    CAX    CAS     111.000    3.000
 NR3      CAX    CAV    HAV     108.340    3.000
 NR3      CAX    CAV    OAH     109.470    3.000
 NR3      CAX    CAV    CAT     111.000    3.000
 NR3      HAV    CAV    OAH     109.470    3.000
 NR3      HAV    CAV    CAT     108.340    3.000
 NR3      OAH    CAV    CAT     109.470    3.000
 NR3      CAV    OAH    HOAH    109.470    3.000
 NR3      CAV    CAT    HAT     108.340    3.000
 NR3      CAV    CAT    OAF     109.470    3.000
 NR3      CAV    CAT    CAQ     111.000    3.000
 NR3      HAT    CAT    OAF     109.470    3.000
 NR3      HAT    CAT    CAQ     108.340    3.000
 NR3      OAF    CAT    CAQ     109.470    3.000
 NR3      CAT    OAF    HOAF    109.470    3.000
 NR3      CAT    CAQ    HAQ     108.340    3.000
 NR3      CAT    CAQ    OAC     109.470    3.000
 NR3      CAT    CAQ    CAL     111.000    3.000
 NR3      HAQ    CAQ    OAC     109.470    3.000
 NR3      HAQ    CAQ    CAL     108.340    3.000
 NR3      OAC    CAQ    CAL     109.470    3.000
 NR3      CAQ    OAC    HOAC    109.470    3.000
 NR3      CAQ    CAL    HAL     109.470    3.000
 NR3      CAQ    CAL    HALA    109.470    3.000
 NR3      CAQ    CAL    OAA     109.470    3.000
 NR3      HAL    CAL    HALA    107.900    3.000
 NR3      HAL    CAL    OAA     109.470    3.000
 NR3      HALA   CAL    OAA     109.470    3.000
 NR3      CAL    OAA    HOAA    109.470    3.000
 NR3      CAX    CAS    HAS     108.340    3.000
 NR3      CAX    CAS    OAE     109.470    3.000
 NR3      CAX    CAS    CAO     111.000    3.000
 NR3      HAS    CAS    OAE     109.470    3.000
 NR3      HAS    CAS    CAO     108.340    3.000
 NR3      OAE    CAS    CAO     109.470    3.000
 NR3      CAS    OAE    HOAE    109.470    3.000
 NR3      CAS    CAO    HAO     109.470    3.000
 NR3      CAS    CAO    HAOA    109.470    3.000
 NR3      CAS    CAO    SAY     109.500    3.000
 NR3      HAO    CAO    HAOA    107.900    3.000
 NR3      HAO    CAO    SAY     109.500    3.000
 NR3      HAOA   CAO    SAY     109.500    3.000
 NR3      CAO    SAY    HSAY    109.500    3.000
 NR3      CAO    SAY    CAN     109.500    3.000
 NR3      CAO    SAY    CAW     109.500    3.000
 NR3      HSAY   SAY    CAN     109.500    3.000
 NR3      HSAY   SAY    CAW     109.500    3.000
 NR3      CAN    SAY    CAW     109.500    3.000
 NR3      SAY    CAN    HANA    109.500    3.000
 NR3      SAY    CAN    HAN     109.500    3.000
 NR3      SAY    CAN    CAR     109.500    3.000
 NR3      HANA   CAN    HAN     107.900    3.000
 NR3      HANA   CAN    CAR     109.470    3.000
 NR3      HAN    CAN    CAR     109.470    3.000
 NR3      SAY    CAW    HAW     109.500    3.000
 NR3      SAY    CAW    CAM     109.500    3.000
 NR3      SAY    CAW    CAU     109.500    3.000
 NR3      HAW    CAW    CAM     108.340    3.000
 NR3      HAW    CAW    CAU     108.340    3.000
 NR3      CAM    CAW    CAU     111.000    3.000
 NR3      CAW    CAM    HAM     109.470    3.000
 NR3      CAW    CAM    HAMA    109.470    3.000
 NR3      CAW    CAM    OAB     109.470    3.000
 NR3      HAM    CAM    HAMA    107.900    3.000
 NR3      HAM    CAM    OAB     109.470    3.000
 NR3      HAMA   CAM    OAB     109.470    3.000
 NR3      CAM    OAB    HOAB    109.470    3.000
 NR3      CAW    CAU    HAU     108.340    3.000
 NR3      CAW    CAU    OAG     109.470    3.000
 NR3      CAW    CAU    CAR     111.000    3.000
 NR3      HAU    CAU    OAG     109.470    3.000
 NR3      HAU    CAU    CAR     108.340    3.000
 NR3      OAG    CAU    CAR     109.470    3.000
 NR3      CAU    OAG    HOAG    109.470    3.000
 NR3      CAU    CAR    HAR     108.340    3.000
 NR3      CAU    CAR    OAD     109.470    3.000
 NR3      CAU    CAR    CAN     111.000    3.000
 NR3      HAR    CAR    OAD     109.470    3.000
 NR3      HAR    CAR    CAN     108.340    3.000
 NR3      OAD    CAR    CAN     109.470    3.000
 NR3      CAR    OAD    HOAD    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
 NR3      var_1    OAK    SAZ    OAP    CAX      -48.432   20.000   1
 NR3      var_2    SAZ    OAP    CAX    CAS     -130.668   20.000   1
 NR3      var_3    OAP    CAX    CAV    CAT     -174.016   20.000   3
 NR3      var_4    CAX    CAV    OAH    HOAH     -59.972   20.000   1
 NR3      var_5    CAX    CAV    CAT    CAQ      173.534   20.000   3
 NR3      var_6    CAV    CAT    OAF    HOAF      60.018   20.000   1
 NR3      var_7    CAV    CAT    CAQ    CAL      179.955   20.000   3
 NR3      var_8    CAT    CAQ    OAC    HOAC      60.065   20.000   1
 NR3      var_9    CAT    CAQ    CAL    OAA      174.988   20.000   3
 NR3      var_10   CAQ    CAL    OAA    HOAA     179.979   20.000   1
 NR3      var_11   OAP    CAX    CAS    CAO       53.623   20.000   3
 NR3      var_12   CAX    CAS    OAE    HOAE     -60.007   20.000   1
 NR3      var_13   CAX    CAS    CAO    SAY     -174.981   20.000   3
 NR3      var_14   CAS    CAO    SAY    CAW     -172.360   20.000   1
 NR3      var_15   CAO    SAY    CAN    CAR     -150.000   20.000   1
 NR3      var_16   SAY    CAN    CAR    CAU       30.000   20.000   3
 NR3      var_17   CAO    SAY    CAW    CAU      120.000   20.000   1
 NR3      var_18   SAY    CAW    CAM    OAB     -172.015   20.000   3
 NR3      var_19   CAW    CAM    OAB    HOAB     179.981   20.000   1
 NR3      var_20   SAY    CAW    CAU    CAR        0.000   20.000   3
 NR3      var_21   CAW    CAU    OAG    HOAG    -175.590   20.000   1
 NR3      var_22   CAW    CAU    CAR    OAD       90.000   20.000   3
 NR3      var_23   CAU    CAR    OAD    HOAD     178.959   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
 NR3      chir_01  CAQ    OAC    CAL    CAT       negativ
 NR3      chir_02  CAR    OAD    CAN    CAU       positiv
 NR3      chir_03  CAS    OAE    CAO    CAX       positiv
 NR3      chir_04  CAT    OAF    CAQ    CAV       negativ
 NR3      chir_05  CAU    OAG    CAR    CAW       negativ
 NR3      chir_06  CAV    OAH    CAT    CAX       positiv
 NR3      chir_07  CAW    CAM    CAU    SAY       positiv
 NR3      chir_08  CAX    OAP    CAS    CAV       positiv
 NR3      chir_09  SAY    CAN    CAO    CAW       negativ
 NR3      chir_10  SAZ    OAI    OAJ    OAK       negativ
# ------------------------------------------------------
