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
BJ1      BJ1 '"(1R,2S)-1-[(1S)-1,2-dihydroxyethyl]' non-polymer        43  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BJ1
#
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
 BJ1           OAI    O    OS        0.000      0.000    0.000    0.000
 BJ1           SAV    S    ST        0.000      0.234    0.761    1.217
 BJ1           OAG    O    OS        0.000      0.290   -0.093    2.393
 BJ1           OAH    O    OS       -1.000      1.406    1.617    1.109
 BJ1           OAN    O    O2        0.000     -0.966    1.679    1.399
 BJ1           CAT    C    CH1       0.000     -1.355    2.368    0.208
 BJ1           HAT    H    H         0.000     -0.677    2.095   -0.612
 BJ1           CAO    C    CH1       0.000     -1.286    3.878    0.446
 BJ1           HAO    H    H         0.000     -1.499    4.407   -0.493
 BJ1           OAC    O    OH1       0.000     -2.251    4.249    1.433
 BJ1           HOAC   H    H         0.000     -2.063    3.784    2.259
 BJ1           CAJ    C    CH2       0.000      0.114    4.253    0.938
 BJ1           HAJ    H    H         0.000      0.858    3.889    0.227
 BJ1           HAJA   H    H         0.000      0.291    3.797    1.914
 BJ1           OAA    O    OH1       0.000      0.216    5.674    1.049
 BJ1           HOAA   H    H         0.000      1.100    5.909    1.360
 BJ1           CAQ    C    CH1       0.000     -2.787    1.976   -0.162
 BJ1           HAQ    H    H         0.000     -3.084    2.500   -1.081
 BJ1           OAE    O    OH1       0.000     -3.671    2.340    0.900
 BJ1           HOAE   H    H         0.000     -3.409    1.880    1.709
 BJ1           CAM    C    CH2       0.000     -2.859    0.464   -0.389
 BJ1           HAM    H    H         0.000     -2.658   -0.055    0.550
 BJ1           HAMA   H    H         0.000     -2.114    0.172   -1.132
 BJ1           SAU    S    ST        1.000     -4.514    0.021   -0.984
 BJ1           HSAU   H    H         0.000     -4.910    0.571   -2.015
 BJ1           CAL    C    CH2       0.000     -5.558    0.201    0.521
 BJ1           HALA   H    H         0.000     -6.151    1.118    0.534
 BJ1           HAL    H    H         0.000     -4.995    0.121    1.454
 BJ1           CAS    C    CH1       0.000     -4.480   -1.812   -0.970
 BJ1           HAS    H    H         0.000     -3.543   -2.173   -0.524
 BJ1           CAK    C    CH2       0.000     -4.640   -2.359   -2.390
 BJ1           HAK    H    H         0.000     -3.753   -2.110   -2.976
 BJ1           HAKA   H    H         0.000     -5.520   -1.910   -2.854
 BJ1           OAB    O    OH1       0.000     -4.798   -3.778   -2.340
 BJ1           HOAB   H    H         0.000     -4.898   -4.122   -3.238
 BJ1           CAR    C    CH1       0.000     -5.680   -2.225   -0.101
 BJ1           HAR    H    H         0.000     -6.331   -2.888   -0.687
 BJ1           OAF    O    OH1       0.000     -5.200   -2.939    1.040
 BJ1           HOAF   H    H         0.000     -5.950   -3.263    1.556
 BJ1           CAP    C    CH1       0.000     -6.498   -1.023    0.375
 BJ1           HAP    H    H         0.000     -6.957   -1.253    1.347
 BJ1           OAD    O    OH1       0.000     -7.521   -0.731   -0.579
 BJ1           HOAD   H    H         0.000     -8.046    0.019   -0.269
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
 BJ1      OAI    n/a    SAV    START
 BJ1      SAV    OAI    OAN    .
 BJ1      OAG    SAV    .      .
 BJ1      OAH    SAV    .      .
 BJ1      OAN    SAV    CAT    .
 BJ1      CAT    OAN    CAQ    .
 BJ1      HAT    CAT    .      .
 BJ1      CAO    CAT    CAJ    .
 BJ1      HAO    CAO    .      .
 BJ1      OAC    CAO    HOAC   .
 BJ1      HOAC   OAC    .      .
 BJ1      CAJ    CAO    OAA    .
 BJ1      HAJ    CAJ    .      .
 BJ1      HAJA   CAJ    .      .
 BJ1      OAA    CAJ    HOAA   .
 BJ1      HOAA   OAA    .      .
 BJ1      CAQ    CAT    CAM    .
 BJ1      HAQ    CAQ    .      .
 BJ1      OAE    CAQ    HOAE   .
 BJ1      HOAE   OAE    .      .
 BJ1      CAM    CAQ    SAU    .
 BJ1      HAM    CAM    .      .
 BJ1      HAMA   CAM    .      .
 BJ1      SAU    CAM    CAS    .
 BJ1      HSAU   SAU    .      .
 BJ1      CAL    SAU    HAL    .
 BJ1      HALA   CAL    .      .
 BJ1      HAL    CAL    .      .
 BJ1      CAS    SAU    CAR    .
 BJ1      HAS    CAS    .      .
 BJ1      CAK    CAS    OAB    .
 BJ1      HAK    CAK    .      .
 BJ1      HAKA   CAK    .      .
 BJ1      OAB    CAK    HOAB   .
 BJ1      HOAB   OAB    .      .
 BJ1      CAR    CAS    CAP    .
 BJ1      HAR    CAR    .      .
 BJ1      OAF    CAR    HOAF   .
 BJ1      HOAF   OAF    .      .
 BJ1      CAP    CAR    OAD    .
 BJ1      HAP    CAP    .      .
 BJ1      OAD    CAP    HOAD   .
 BJ1      HOAD   OAD    .      END
 BJ1      CAL    CAP    .    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
 BJ1      OAA    CAJ       single      1.432    0.020
 BJ1      OAB    CAK       single      1.432    0.020
 BJ1      OAC    CAO       single      1.432    0.020
 BJ1      OAD    CAP       single      1.432    0.020
 BJ1      OAE    CAQ       single      1.432    0.020
 BJ1      OAF    CAR       single      1.432    0.020
 BJ1      OAG    SAV       deloc       1.480    0.020
 BJ1      OAH    SAV       deloc       1.480    0.020
 BJ1      SAV    OAI       deloc       1.480    0.020
 BJ1      CAJ    CAO       single      1.524    0.020
 BJ1      CAK    CAS       single      1.524    0.020
 BJ1      CAL    CAP       single      1.524    0.020
 BJ1      CAL    SAU       single      1.662    0.020
 BJ1      CAM    CAQ       single      1.524    0.020
 BJ1      SAU    CAM       single      1.662    0.020
 BJ1      CAT    OAN       single      1.426    0.020
 BJ1      OAN    SAV       single      1.535    0.020
 BJ1      CAO    CAT       single      1.524    0.020
 BJ1      CAP    CAR       single      1.524    0.020
 BJ1      CAQ    CAT       single      1.524    0.020
 BJ1      CAR    CAS       single      1.524    0.020
 BJ1      CAS    SAU       single      1.665    0.020
 BJ1      HOAA   OAA       single      0.967    0.020
 BJ1      HOAB   OAB       single      0.967    0.020
 BJ1      HOAC   OAC       single      0.967    0.020
 BJ1      HOAD   OAD       single      0.967    0.020
 BJ1      HOAE   OAE       single      0.967    0.020
 BJ1      HOAF   OAF       single      0.967    0.020
 BJ1      HAJ    CAJ       single      1.092    0.020
 BJ1      HAJA   CAJ       single      1.092    0.020
 BJ1      HAK    CAK       single      1.092    0.020
 BJ1      HAKA   CAK       single      1.092    0.020
 BJ1      HAL    CAL       single      1.092    0.020
 BJ1      HALA   CAL       single      1.092    0.020
 BJ1      HAM    CAM       single      1.092    0.020
 BJ1      HAMA   CAM       single      1.092    0.020
 BJ1      HAO    CAO       single      1.099    0.020
 BJ1      HAP    CAP       single      1.099    0.020
 BJ1      HAQ    CAQ       single      1.099    0.020
 BJ1      HAR    CAR       single      1.099    0.020
 BJ1      HAS    CAS       single      1.099    0.020
 BJ1      HAT    CAT       single      1.099    0.020
 BJ1      HSAU   SAU       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
 BJ1      OAI    SAV    OAG     109.500    3.000
 BJ1      OAI    SAV    OAH     109.500    3.000
 BJ1      OAI    SAV    OAN     109.500    3.000
 BJ1      OAG    SAV    OAH     109.500    3.000
 BJ1      OAG    SAV    OAN     109.500    3.000
 BJ1      OAH    SAV    OAN     109.500    3.000
 BJ1      SAV    OAN    CAT     120.000    3.000
 BJ1      OAN    CAT    HAT     109.470    3.000
 BJ1      OAN    CAT    CAO     109.470    3.000
 BJ1      OAN    CAT    CAQ     109.470    3.000
 BJ1      HAT    CAT    CAO     108.340    3.000
 BJ1      HAT    CAT    CAQ     108.340    3.000
 BJ1      CAO    CAT    CAQ     111.000    3.000
 BJ1      CAT    CAO    HAO     108.340    3.000
 BJ1      CAT    CAO    OAC     109.470    3.000
 BJ1      CAT    CAO    CAJ     111.000    3.000
 BJ1      HAO    CAO    OAC     109.470    3.000
 BJ1      HAO    CAO    CAJ     108.340    3.000
 BJ1      OAC    CAO    CAJ     109.470    3.000
 BJ1      CAO    OAC    HOAC    109.470    3.000
 BJ1      CAO    CAJ    HAJ     109.470    3.000
 BJ1      CAO    CAJ    HAJA    109.470    3.000
 BJ1      CAO    CAJ    OAA     109.470    3.000
 BJ1      HAJ    CAJ    HAJA    107.900    3.000
 BJ1      HAJ    CAJ    OAA     109.470    3.000
 BJ1      HAJA   CAJ    OAA     109.470    3.000
 BJ1      CAJ    OAA    HOAA    109.470    3.000
 BJ1      CAT    CAQ    HAQ     108.340    3.000
 BJ1      CAT    CAQ    OAE     109.470    3.000
 BJ1      CAT    CAQ    CAM     111.000    3.000
 BJ1      HAQ    CAQ    OAE     109.470    3.000
 BJ1      HAQ    CAQ    CAM     108.340    3.000
 BJ1      OAE    CAQ    CAM     109.470    3.000
 BJ1      CAQ    OAE    HOAE    109.470    3.000
 BJ1      CAQ    CAM    HAM     109.470    3.000
 BJ1      CAQ    CAM    HAMA    109.470    3.000
 BJ1      CAQ    CAM    SAU     109.500    3.000
 BJ1      HAM    CAM    HAMA    107.900    3.000
 BJ1      HAM    CAM    SAU     109.500    3.000
 BJ1      HAMA   CAM    SAU     109.500    3.000
 BJ1      CAM    SAU    HSAU    109.500    3.000
 BJ1      CAM    SAU    CAL     109.500    3.000
 BJ1      CAM    SAU    CAS     109.500    3.000
 BJ1      HSAU   SAU    CAL     109.500    3.000
 BJ1      HSAU   SAU    CAS     109.500    3.000
 BJ1      CAL    SAU    CAS     109.500    3.000
 BJ1      SAU    CAL    HALA    109.500    3.000
 BJ1      SAU    CAL    HAL     109.500    3.000
 BJ1      SAU    CAL    CAP     109.500    3.000
 BJ1      HALA   CAL    HAL     107.900    3.000
 BJ1      HALA   CAL    CAP     109.470    3.000
 BJ1      HAL    CAL    CAP     109.470    3.000
 BJ1      SAU    CAS    HAS     109.500    3.000
 BJ1      SAU    CAS    CAK     109.500    3.000
 BJ1      SAU    CAS    CAR     109.500    3.000
 BJ1      HAS    CAS    CAK     108.340    3.000
 BJ1      HAS    CAS    CAR     108.340    3.000
 BJ1      CAK    CAS    CAR     111.000    3.000
 BJ1      CAS    CAK    HAK     109.470    3.000
 BJ1      CAS    CAK    HAKA    109.470    3.000
 BJ1      CAS    CAK    OAB     109.470    3.000
 BJ1      HAK    CAK    HAKA    107.900    3.000
 BJ1      HAK    CAK    OAB     109.470    3.000
 BJ1      HAKA   CAK    OAB     109.470    3.000
 BJ1      CAK    OAB    HOAB    109.470    3.000
 BJ1      CAS    CAR    HAR     108.340    3.000
 BJ1      CAS    CAR    OAF     109.470    3.000
 BJ1      CAS    CAR    CAP     111.000    3.000
 BJ1      HAR    CAR    OAF     109.470    3.000
 BJ1      HAR    CAR    CAP     108.340    3.000
 BJ1      OAF    CAR    CAP     109.470    3.000
 BJ1      CAR    OAF    HOAF    109.470    3.000
 BJ1      CAR    CAP    HAP     108.340    3.000
 BJ1      CAR    CAP    OAD     109.470    3.000
 BJ1      CAR    CAP    CAL     111.000    3.000
 BJ1      HAP    CAP    OAD     109.470    3.000
 BJ1      HAP    CAP    CAL     108.340    3.000
 BJ1      OAD    CAP    CAL     109.470    3.000
 BJ1      CAP    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
 BJ1      var_1    OAI    SAV    OAN    CAT      -46.188   20.000   1
 BJ1      var_2    SAV    OAN    CAT    CAQ      119.116   20.000   1
 BJ1      var_3    OAN    CAT    CAO    CAJ       54.990   20.000   3
 BJ1      var_4    CAT    CAO    OAC    HOAC      59.999   20.000   1
 BJ1      var_5    CAT    CAO    CAJ    OAA      175.003   20.000   3
 BJ1      var_6    CAO    CAJ    OAA    HOAA     179.969   20.000   1
 BJ1      var_7    OAN    CAT    CAQ    CAM      -59.559   20.000   3
 BJ1      var_8    CAT    CAQ    OAE    HOAE     -59.959   20.000   1
 BJ1      var_9    CAT    CAQ    CAM    SAU     -174.519   20.000   3
 BJ1      var_10   CAQ    CAM    SAU    CAS     -172.373   20.000   1
 BJ1      var_11   CAM    SAU    CAL    CAP     -150.000   20.000   1
 BJ1      var_12   SAU    CAL    CAP    CAR       30.000   20.000   3
 BJ1      var_13   CAM    SAU    CAS    CAR      120.000   20.000   1
 BJ1      var_14   SAU    CAS    CAK    OAB     -172.009   20.000   3
 BJ1      var_15   CAS    CAK    OAB    HOAB    -179.937   20.000   1
 BJ1      var_16   SAU    CAS    CAR    CAP        0.000   20.000   3
 BJ1      var_17   CAS    CAR    OAF    HOAF    -175.574   20.000   1
 BJ1      var_18   CAS    CAR    CAP    OAD       90.000   20.000   3
 BJ1      var_19   CAR    CAP    OAD    HOAD     179.041   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
 BJ1      chir_01  CAO    OAC    CAJ    CAT       negativ
 BJ1      chir_02  CAP    OAD    CAL    CAR       positiv
 BJ1      chir_03  CAQ    OAE    CAM    CAT       positiv
 BJ1      chir_04  CAR    OAF    CAP    CAS       negativ
 BJ1      chir_05  CAS    CAK    CAR    SAU       positiv
 BJ1      chir_06  CAT    OAN    CAO    CAQ       positiv
 BJ1      chir_07  SAU    CAL    CAM    CAS       negativ
 BJ1      chir_08  SAV    OAG    OAH    OAI       negativ
# ------------------------------------------------------
