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
NR4      NR4 '"(1S,2R,3S,4R)-1-{(1S)-2-[(2R,3S,4S)' non-polymer        51  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NR4
#
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
 NR4           OAK    O    OS        0.000      0.000    0.000    0.000
 NR4           SAZ    S    ST        0.000     -1.185   -0.415   -0.734
 NR4           OAI    O    OS       -1.000     -1.868    0.712   -1.352
 NR4           OAJ    O    OS        0.000     -0.892   -1.469   -1.694
 NR4           OAP    O    O2        0.000     -2.149   -1.006    0.286
 NR4           CAX    C    CH1       0.000     -3.254   -1.701   -0.294
 NR4           HAX    H    H         0.000     -3.285   -1.503   -1.374
 NR4           CAV    C    CH1       0.000     -3.094   -3.204   -0.055
 NR4           HAV    H    H         0.000     -3.170   -3.414    1.021
 NR4           OAH    O    OH1       0.000     -1.817   -3.629   -0.535
 NR4           HOAH   H    H         0.000     -1.751   -3.443   -1.482
 NR4           CAT    C    CH1       0.000     -4.196   -3.959   -0.802
 NR4           HAT    H    H         0.000     -5.172   -3.713   -0.360
 NR4           OAF    O    OH1       0.000     -4.187   -3.576   -2.179
 NR4           HOAF   H    H         0.000     -3.328   -3.792   -2.567
 NR4           CAQ    C    CH1       0.000     -3.949   -5.464   -0.689
 NR4           HAQ    H    H         0.000     -4.045   -5.773    0.361
 NR4           OAC    O    OH1       0.000     -2.633   -5.767   -1.156
 NR4           HOAC   H    H         0.000     -2.549   -5.495   -2.080
 NR4           CAL    C    CH2       0.000     -4.978   -6.215   -1.537
 NR4           HAL    H    H         0.000     -4.825   -5.974   -2.591
 NR4           HALA   H    H         0.000     -5.984   -5.914   -1.238
 NR4           OAA    O    OH1       0.000     -4.821   -7.621   -1.340
 NR4           HOAA   H    H         0.000     -5.471   -8.095   -1.877
 NR4           CAS    C    CH1       0.000     -4.555   -1.218    0.351
 NR4           HAS    H    H         0.000     -4.572   -1.517    1.408
 NR4           OAE    O    OH1       0.000     -5.669   -1.801   -0.327
 NR4           HOAE   H    H         0.000     -5.654   -1.538   -1.258
 NR4           CAO    C    CH2       0.000     -4.639    0.307    0.252
 NR4           HAO    H    H         0.000     -4.709    0.599   -0.798
 NR4           HAOA   H    H         0.000     -3.742    0.749    0.692
 NR4           SAY    S    ST        1.000     -6.105    0.892    1.145
 NR4           HSAY   H    H         0.000     -6.196    0.593    2.338
 NR4           CAN    C    CH2       0.000     -7.489    0.391    0.042
 NR4           HANA   H    H         0.000     -8.021   -0.498    0.388
 NR4           HAN    H    H         0.000     -7.189    0.253   -0.998
 NR4           CAW    C    CH1       0.000     -6.162    2.675    0.719
 NR4           HAW    H    H         0.000     -5.389    2.916   -0.024
 NR4           CAM    C    CH2       0.000     -5.978    3.528    1.976
 NR4           HAM    H    H         0.000     -4.960    3.408    2.351
 NR4           HAMA   H    H         0.000     -6.687    3.205    2.741
 NR4           OAB    O    OH1       0.000     -6.212    4.902    1.657
 NR4           HOAB   H    H         0.000     -6.095    5.441    2.451
 NR4           CAU    C    CH1       0.000     -7.564    2.896    0.125
 NR4           HAU    H    H         0.000     -8.073    3.682    0.700
 NR4           OAG    O    OH1       0.000     -7.427    3.330   -1.230
 NR4           HOAG   H    H         0.000     -8.300    3.537   -1.591
 NR4           CAR    C    CH1       0.000     -8.418    1.628    0.155
 NR4           HAR    H    H         0.000     -9.121    1.638   -0.689
 NR4           OAD    O    OH1       0.000     -9.146    1.569    1.384
 NR4           HOAD   H    H         0.000     -9.697    0.775    1.393
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
 NR4      OAK    n/a    SAZ    START
 NR4      SAZ    OAK    OAP    .
 NR4      OAI    SAZ    .      .
 NR4      OAJ    SAZ    .      .
 NR4      OAP    SAZ    CAX    .
 NR4      CAX    OAP    CAS    .
 NR4      HAX    CAX    .      .
 NR4      CAV    CAX    CAT    .
 NR4      HAV    CAV    .      .
 NR4      OAH    CAV    HOAH   .
 NR4      HOAH   OAH    .      .
 NR4      CAT    CAV    CAQ    .
 NR4      HAT    CAT    .      .
 NR4      OAF    CAT    HOAF   .
 NR4      HOAF   OAF    .      .
 NR4      CAQ    CAT    CAL    .
 NR4      HAQ    CAQ    .      .
 NR4      OAC    CAQ    HOAC   .
 NR4      HOAC   OAC    .      .
 NR4      CAL    CAQ    OAA    .
 NR4      HAL    CAL    .      .
 NR4      HALA   CAL    .      .
 NR4      OAA    CAL    HOAA   .
 NR4      HOAA   OAA    .      .
 NR4      CAS    CAX    CAO    .
 NR4      HAS    CAS    .      .
 NR4      OAE    CAS    HOAE   .
 NR4      HOAE   OAE    .      .
 NR4      CAO    CAS    SAY    .
 NR4      HAO    CAO    .      .
 NR4      HAOA   CAO    .      .
 NR4      SAY    CAO    CAW    .
 NR4      HSAY   SAY    .      .
 NR4      CAN    SAY    HAN    .
 NR4      HANA   CAN    .      .
 NR4      HAN    CAN    .      .
 NR4      CAW    SAY    CAU    .
 NR4      HAW    CAW    .      .
 NR4      CAM    CAW    OAB    .
 NR4      HAM    CAM    .      .
 NR4      HAMA   CAM    .      .
 NR4      OAB    CAM    HOAB   .
 NR4      HOAB   OAB    .      .
 NR4      CAU    CAW    CAR    .
 NR4      HAU    CAU    .      .
 NR4      OAG    CAU    HOAG   .
 NR4      HOAG   OAG    .      .
 NR4      CAR    CAU    OAD    .
 NR4      HAR    CAR    .      .
 NR4      OAD    CAR    HOAD   .
 NR4      HOAD   OAD    .      END
 NR4      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
 NR4      OAA    CAL       single      1.432    0.020
 NR4      OAB    CAM       single      1.432    0.020
 NR4      OAC    CAQ       single      1.432    0.020
 NR4      OAD    CAR       single      1.432    0.020
 NR4      OAE    CAS       single      1.432    0.020
 NR4      OAF    CAT       single      1.432    0.020
 NR4      OAG    CAU       single      1.432    0.020
 NR4      OAH    CAV       single      1.432    0.020
 NR4      OAI    SAZ       deloc       1.480    0.020
 NR4      OAJ    SAZ       deloc       1.480    0.020
 NR4      SAZ    OAK       deloc       1.480    0.020
 NR4      CAL    CAQ       single      1.524    0.020
 NR4      CAM    CAW       single      1.524    0.020
 NR4      CAN    CAR       single      1.524    0.020
 NR4      CAN    SAY       single      1.662    0.020
 NR4      CAO    CAS       single      1.524    0.020
 NR4      SAY    CAO       single      1.662    0.020
 NR4      CAX    OAP       single      1.426    0.020
 NR4      OAP    SAZ       single      1.535    0.020
 NR4      CAQ    CAT       single      1.524    0.020
 NR4      CAR    CAU       single      1.524    0.020
 NR4      CAS    CAX       single      1.524    0.020
 NR4      CAT    CAV       single      1.524    0.020
 NR4      CAU    CAW       single      1.524    0.020
 NR4      CAV    CAX       single      1.524    0.020
 NR4      CAW    SAY       single      1.665    0.020
 NR4      HOAA   OAA       single      0.967    0.020
 NR4      HOAB   OAB       single      0.967    0.020
 NR4      HOAC   OAC       single      0.967    0.020
 NR4      HOAD   OAD       single      0.967    0.020
 NR4      HOAE   OAE       single      0.967    0.020
 NR4      HOAF   OAF       single      0.967    0.020
 NR4      HOAG   OAG       single      0.967    0.020
 NR4      HOAH   OAH       single      0.967    0.020
 NR4      HAL    CAL       single      1.092    0.020
 NR4      HALA   CAL       single      1.092    0.020
 NR4      HAM    CAM       single      1.092    0.020
 NR4      HAMA   CAM       single      1.092    0.020
 NR4      HAN    CAN       single      1.092    0.020
 NR4      HANA   CAN       single      1.092    0.020
 NR4      HAO    CAO       single      1.092    0.020
 NR4      HAOA   CAO       single      1.092    0.020
 NR4      HAQ    CAQ       single      1.099    0.020
 NR4      HAR    CAR       single      1.099    0.020
 NR4      HAS    CAS       single      1.099    0.020
 NR4      HAT    CAT       single      1.099    0.020
 NR4      HAU    CAU       single      1.099    0.020
 NR4      HAV    CAV       single      1.099    0.020
 NR4      HAW    CAW       single      1.099    0.020
 NR4      HAX    CAX       single      1.099    0.020
 NR4      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
 NR4      OAK    SAZ    OAI     109.500    3.000
 NR4      OAK    SAZ    OAJ     109.500    3.000
 NR4      OAK    SAZ    OAP     109.500    3.000
 NR4      OAI    SAZ    OAJ     109.500    3.000
 NR4      OAI    SAZ    OAP     109.500    3.000
 NR4      OAJ    SAZ    OAP     109.500    3.000
 NR4      SAZ    OAP    CAX     120.000    3.000
 NR4      OAP    CAX    HAX     109.470    3.000
 NR4      OAP    CAX    CAV     109.470    3.000
 NR4      OAP    CAX    CAS     109.470    3.000
 NR4      HAX    CAX    CAV     108.340    3.000
 NR4      HAX    CAX    CAS     108.340    3.000
 NR4      CAV    CAX    CAS     111.000    3.000
 NR4      CAX    CAV    HAV     108.340    3.000
 NR4      CAX    CAV    OAH     109.470    3.000
 NR4      CAX    CAV    CAT     111.000    3.000
 NR4      HAV    CAV    OAH     109.470    3.000
 NR4      HAV    CAV    CAT     108.340    3.000
 NR4      OAH    CAV    CAT     109.470    3.000
 NR4      CAV    OAH    HOAH    109.470    3.000
 NR4      CAV    CAT    HAT     108.340    3.000
 NR4      CAV    CAT    OAF     109.470    3.000
 NR4      CAV    CAT    CAQ     111.000    3.000
 NR4      HAT    CAT    OAF     109.470    3.000
 NR4      HAT    CAT    CAQ     108.340    3.000
 NR4      OAF    CAT    CAQ     109.470    3.000
 NR4      CAT    OAF    HOAF    109.470    3.000
 NR4      CAT    CAQ    HAQ     108.340    3.000
 NR4      CAT    CAQ    OAC     109.470    3.000
 NR4      CAT    CAQ    CAL     111.000    3.000
 NR4      HAQ    CAQ    OAC     109.470    3.000
 NR4      HAQ    CAQ    CAL     108.340    3.000
 NR4      OAC    CAQ    CAL     109.470    3.000
 NR4      CAQ    OAC    HOAC    109.470    3.000
 NR4      CAQ    CAL    HAL     109.470    3.000
 NR4      CAQ    CAL    HALA    109.470    3.000
 NR4      CAQ    CAL    OAA     109.470    3.000
 NR4      HAL    CAL    HALA    107.900    3.000
 NR4      HAL    CAL    OAA     109.470    3.000
 NR4      HALA   CAL    OAA     109.470    3.000
 NR4      CAL    OAA    HOAA    109.470    3.000
 NR4      CAX    CAS    HAS     108.340    3.000
 NR4      CAX    CAS    OAE     109.470    3.000
 NR4      CAX    CAS    CAO     111.000    3.000
 NR4      HAS    CAS    OAE     109.470    3.000
 NR4      HAS    CAS    CAO     108.340    3.000
 NR4      OAE    CAS    CAO     109.470    3.000
 NR4      CAS    OAE    HOAE    109.470    3.000
 NR4      CAS    CAO    HAO     109.470    3.000
 NR4      CAS    CAO    HAOA    109.470    3.000
 NR4      CAS    CAO    SAY     109.500    3.000
 NR4      HAO    CAO    HAOA    107.900    3.000
 NR4      HAO    CAO    SAY     109.500    3.000
 NR4      HAOA   CAO    SAY     109.500    3.000
 NR4      CAO    SAY    HSAY    109.500    3.000
 NR4      CAO    SAY    CAN     109.500    3.000
 NR4      CAO    SAY    CAW     109.500    3.000
 NR4      HSAY   SAY    CAN     109.500    3.000
 NR4      HSAY   SAY    CAW     109.500    3.000
 NR4      CAN    SAY    CAW     109.500    3.000
 NR4      SAY    CAN    HANA    109.500    3.000
 NR4      SAY    CAN    HAN     109.500    3.000
 NR4      SAY    CAN    CAR     109.500    3.000
 NR4      HANA   CAN    HAN     107.900    3.000
 NR4      HANA   CAN    CAR     109.470    3.000
 NR4      HAN    CAN    CAR     109.470    3.000
 NR4      SAY    CAW    HAW     109.500    3.000
 NR4      SAY    CAW    CAM     109.500    3.000
 NR4      SAY    CAW    CAU     109.500    3.000
 NR4      HAW    CAW    CAM     108.340    3.000
 NR4      HAW    CAW    CAU     108.340    3.000
 NR4      CAM    CAW    CAU     111.000    3.000
 NR4      CAW    CAM    HAM     109.470    3.000
 NR4      CAW    CAM    HAMA    109.470    3.000
 NR4      CAW    CAM    OAB     109.470    3.000
 NR4      HAM    CAM    HAMA    107.900    3.000
 NR4      HAM    CAM    OAB     109.470    3.000
 NR4      HAMA   CAM    OAB     109.470    3.000
 NR4      CAM    OAB    HOAB    109.470    3.000
 NR4      CAW    CAU    HAU     108.340    3.000
 NR4      CAW    CAU    OAG     109.470    3.000
 NR4      CAW    CAU    CAR     111.000    3.000
 NR4      HAU    CAU    OAG     109.470    3.000
 NR4      HAU    CAU    CAR     108.340    3.000
 NR4      OAG    CAU    CAR     109.470    3.000
 NR4      CAU    OAG    HOAG    109.470    3.000
 NR4      CAU    CAR    HAR     108.340    3.000
 NR4      CAU    CAR    OAD     109.470    3.000
 NR4      CAU    CAR    CAN     111.000    3.000
 NR4      HAR    CAR    OAD     109.470    3.000
 NR4      HAR    CAR    CAN     108.340    3.000
 NR4      OAD    CAR    CAN     109.470    3.000
 NR4      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
 NR4      var_1    OAK    SAZ    OAP    CAX     -168.362   20.000   1
 NR4      var_2    SAZ    OAP    CAX    CAS     -130.739   20.000   1
 NR4      var_3    OAP    CAX    CAV    CAT     -174.014   20.000   3
 NR4      var_4    CAX    CAV    OAH    HOAH     -59.941   20.000   1
 NR4      var_5    CAX    CAV    CAT    CAQ      173.934   20.000   3
 NR4      var_6    CAV    CAT    OAF    HOAF      59.973   20.000   1
 NR4      var_7    CAV    CAT    CAQ    CAL     -175.033   20.000   3
 NR4      var_8    CAT    CAQ    OAC    HOAC     -59.985   20.000   1
 NR4      var_9    CAT    CAQ    CAL    OAA     -175.007   20.000   3
 NR4      var_10   CAQ    CAL    OAA    HOAA    -179.952   20.000   1
 NR4      var_11   OAP    CAX    CAS    CAO       53.618   20.000   3
 NR4      var_12   CAX    CAS    OAE    HOAE     -59.973   20.000   1
 NR4      var_13   CAX    CAS    CAO    SAY     -174.977   20.000   3
 NR4      var_14   CAS    CAO    SAY    CAW     -172.368   20.000   1
 NR4      var_15   CAO    SAY    CAN    CAR     -150.000   20.000   1
 NR4      var_16   SAY    CAN    CAR    CAU       30.000   20.000   3
 NR4      var_17   CAO    SAY    CAW    CAU      120.000   20.000   1
 NR4      var_18   SAY    CAW    CAM    OAB     -171.979   20.000   3
 NR4      var_19   CAW    CAM    OAB    HOAB    -179.970   20.000   1
 NR4      var_20   SAY    CAW    CAU    CAR        0.000   20.000   3
 NR4      var_21   CAW    CAU    OAG    HOAG    -175.652   20.000   1
 NR4      var_22   CAW    CAU    CAR    OAD       90.000   20.000   3
 NR4      var_23   CAU    CAR    OAD    HOAD     178.980   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
 NR4      chir_01  CAQ    OAC    CAL    CAT       positiv
 NR4      chir_02  CAR    OAD    CAN    CAU       positiv
 NR4      chir_03  CAS    OAE    CAO    CAX       positiv
 NR4      chir_04  CAT    OAF    CAQ    CAV       negativ
 NR4      chir_05  CAU    OAG    CAR    CAW       negativ
 NR4      chir_06  CAV    OAH    CAT    CAX       positiv
 NR4      chir_07  CAW    CAM    CAU    SAY       positiv
 NR4      chir_08  CAX    OAP    CAS    CAV       positiv
 NR4      chir_09  SAY    CAN    CAO    CAW       negativ
 NR4      chir_10  SAZ    OAI    OAJ    OAK       negativ
# ------------------------------------------------------
