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
3OG      3OG '(1S)-1-[(2R)-6-oxotetrahydro-2H-pyra' non-polymer        54  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3OG
#
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
 3OG           OAV    O    O        -0.500      0.000    0.000    0.000
 3OG           CAT    C    C         0.000     -0.618   -1.018   -0.382
 3OG           CAS    C    CH2       0.000      0.121   -2.287   -0.746
 3OG           HAS    H    H         0.000      1.166   -2.212   -0.439
 3OG           HASA   H    H         0.000      0.071   -2.452   -1.825
 3OG           CAE    C    CH2       0.000     -0.544   -3.461   -0.018
 3OG           HAEA   H    H         0.000     -0.383   -3.364    1.058
 3OG           HAE    H    H         0.000     -0.114   -4.402   -0.366
 3OG           OAU    O    O2       -0.500     -1.866   -1.016   -0.474
 3OG           CAG    C    CH1       0.000     -2.646   -2.122    0.175
 3OG           HAG    H    H         0.000     -2.525   -2.055    1.266
 3OG           CAF    C    CH2       0.000     -2.047   -3.445   -0.313
 3OG           HAFA   H    H         0.000     -2.209   -3.543   -1.389
 3OG           HAF    H    H         0.000     -2.530   -4.277    0.204
 3OG           CAH    C    CH1       0.000     -4.137   -2.079   -0.166
 3OG           HAH    H    H         0.000     -4.247   -2.130   -1.258
 3OG           OAB    O    O2       -0.500     -4.820   -3.266    0.438
 3OG           CAC    C    C         0.000     -4.898   -4.338   -0.203
 3OG           CAD    C    CH3       0.000     -5.587   -5.531    0.407
 3OG           HADB   H    H         0.000     -5.150   -6.422    0.035
 3OG           HADA   H    H         0.000     -5.482   -5.501    1.461
 3OG           HAD    H    H         0.000     -6.617   -5.513    0.156
 3OG           OAA    O    O        -0.500     -4.405   -4.419   -1.350
 3OG           CAI    C    CH2       0.000     -4.735   -0.759    0.324
 3OG           HAI    H    H         0.000     -4.167    0.074   -0.096
 3OG           HAIA   H    H         0.000     -4.685   -0.720    1.414
 3OG           CAJ    C    CH2       0.000     -6.193   -0.662   -0.126
 3OG           HAJ    H    H         0.000     -6.759   -1.496    0.294
 3OG           HAJA   H    H         0.000     -6.241   -0.703   -1.216
 3OG           CAK    C    CH2       0.000     -6.791    0.659    0.363
 3OG           HAK    H    H         0.000     -6.223    1.492   -0.057
 3OG           HAKA   H    H         0.000     -6.741    0.699    1.453
 3OG           CAL    C    CH2       0.000     -8.249    0.757   -0.087
 3OG           HAL    H    H         0.000     -8.816   -0.077    0.333
 3OG           HALA   H    H         0.000     -8.297    0.716   -1.177
 3OG           CAM    C    CH2       0.000     -8.847    2.078    0.403
 3OG           HAM    H    H         0.000     -8.279    2.911   -0.016
 3OG           HAMA   H    H         0.000     -8.798    2.117    1.493
 3OG           CAN    C    CH2       0.000    -10.306    2.175   -0.048
 3OG           HAN    H    H         0.000    -10.872    1.341    0.371
 3OG           HANA   H    H         0.000    -10.353    2.135   -1.138
 3OG           CAO    C    CH2       0.000    -10.903    3.496    0.442
 3OG           HAO    H    H         0.000    -10.334    4.329    0.023
 3OG           HAOA   H    H         0.000    -10.853    3.536    1.532
 3OG           CAP    C    CH2       0.000    -12.362    3.594   -0.008
 3OG           HAP    H    H         0.000    -12.929    2.760    0.410
 3OG           HAPA   H    H         0.000    -12.410    3.554   -1.099
 3OG           CAQ    C    CH2       0.000    -12.960    4.915    0.481
 3OG           HAQ    H    H         0.000    -12.392    5.748    0.063
 3OG           HAQA   H    H         0.000    -12.911    4.953    1.571
 3OG           CAR    C    CH3       0.000    -14.419    5.012    0.031
 3OG           HARB   H    H         0.000    -14.836    5.927    0.367
 3OG           HARA   H    H         0.000    -14.469    4.973   -1.028
 3OG           HAR    H    H         0.000    -14.973    4.204    0.437
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
 3OG      OAV    n/a    CAT    START
 3OG      CAT    OAV    OAU    .
 3OG      CAS    CAT    CAE    .
 3OG      HAS    CAS    .      .
 3OG      HASA   CAS    .      .
 3OG      CAE    CAS    HAE    .
 3OG      HAEA   CAE    .      .
 3OG      HAE    CAE    .      .
 3OG      OAU    CAT    CAG    .
 3OG      CAG    OAU    CAH    .
 3OG      HAG    CAG    .      .
 3OG      CAF    CAG    HAF    .
 3OG      HAFA   CAF    .      .
 3OG      HAF    CAF    .      .
 3OG      CAH    CAG    CAI    .
 3OG      HAH    CAH    .      .
 3OG      OAB    CAH    CAC    .
 3OG      CAC    OAB    OAA    .
 3OG      CAD    CAC    HAD    .
 3OG      HADB   CAD    .      .
 3OG      HADA   CAD    .      .
 3OG      HAD    CAD    .      .
 3OG      OAA    CAC    .      .
 3OG      CAI    CAH    CAJ    .
 3OG      HAI    CAI    .      .
 3OG      HAIA   CAI    .      .
 3OG      CAJ    CAI    CAK    .
 3OG      HAJ    CAJ    .      .
 3OG      HAJA   CAJ    .      .
 3OG      CAK    CAJ    CAL    .
 3OG      HAK    CAK    .      .
 3OG      HAKA   CAK    .      .
 3OG      CAL    CAK    CAM    .
 3OG      HAL    CAL    .      .
 3OG      HALA   CAL    .      .
 3OG      CAM    CAL    CAN    .
 3OG      HAM    CAM    .      .
 3OG      HAMA   CAM    .      .
 3OG      CAN    CAM    CAO    .
 3OG      HAN    CAN    .      .
 3OG      HANA   CAN    .      .
 3OG      CAO    CAN    CAP    .
 3OG      HAO    CAO    .      .
 3OG      HAOA   CAO    .      .
 3OG      CAP    CAO    CAQ    .
 3OG      HAP    CAP    .      .
 3OG      HAPA   CAP    .      .
 3OG      CAQ    CAP    CAR    .
 3OG      HAQ    CAQ    .      .
 3OG      HAQA   CAQ    .      .
 3OG      CAR    CAQ    HAR    .
 3OG      HARB   CAR    .      .
 3OG      HARA   CAR    .      .
 3OG      HAR    CAR    .      END
 3OG      CAE    CAF    .    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
 3OG      OAA    CAC       deloc       1.220    0.020
 3OG      OAB    CAH       single      1.426    0.020
 3OG      CAC    OAB       deloc       1.454    0.020
 3OG      CAD    CAC       single      1.500    0.020
 3OG      HAD    CAD       single      1.059    0.020
 3OG      HADA   CAD       single      1.059    0.020
 3OG      HADB   CAD       single      1.059    0.020
 3OG      CAE    CAF       single      1.524    0.020
 3OG      CAE    CAS       single      1.524    0.020
 3OG      HAE    CAE       single      1.092    0.020
 3OG      HAEA   CAE       single      1.092    0.020
 3OG      CAF    CAG       single      1.524    0.020
 3OG      HAF    CAF       single      1.092    0.020
 3OG      HAFA   CAF       single      1.092    0.020
 3OG      CAG    OAU       single      1.426    0.020
 3OG      CAH    CAG       single      1.524    0.020
 3OG      HAG    CAG       single      1.099    0.020
 3OG      CAI    CAH       single      1.524    0.020
 3OG      HAH    CAH       single      1.099    0.020
 3OG      CAJ    CAI       single      1.524    0.020
 3OG      HAI    CAI       single      1.092    0.020
 3OG      HAIA   CAI       single      1.092    0.020
 3OG      CAK    CAJ       single      1.524    0.020
 3OG      HAJ    CAJ       single      1.092    0.020
 3OG      HAJA   CAJ       single      1.092    0.020
 3OG      CAL    CAK       single      1.524    0.020
 3OG      HAK    CAK       single      1.092    0.020
 3OG      HAKA   CAK       single      1.092    0.020
 3OG      CAM    CAL       single      1.524    0.020
 3OG      HAL    CAL       single      1.092    0.020
 3OG      HALA   CAL       single      1.092    0.020
 3OG      CAN    CAM       single      1.524    0.020
 3OG      HAM    CAM       single      1.092    0.020
 3OG      HAMA   CAM       single      1.092    0.020
 3OG      CAO    CAN       single      1.524    0.020
 3OG      HAN    CAN       single      1.092    0.020
 3OG      HANA   CAN       single      1.092    0.020
 3OG      CAP    CAO       single      1.524    0.020
 3OG      HAO    CAO       single      1.092    0.020
 3OG      HAOA   CAO       single      1.092    0.020
 3OG      CAQ    CAP       single      1.524    0.020
 3OG      HAP    CAP       single      1.092    0.020
 3OG      HAPA   CAP       single      1.092    0.020
 3OG      CAR    CAQ       single      1.513    0.020
 3OG      HAQ    CAQ       single      1.092    0.020
 3OG      HAQA   CAQ       single      1.092    0.020
 3OG      HAR    CAR       single      1.059    0.020
 3OG      HARA   CAR       single      1.059    0.020
 3OG      HARB   CAR       single      1.059    0.020
 3OG      CAS    CAT       single      1.510    0.020
 3OG      HAS    CAS       single      1.092    0.020
 3OG      HASA   CAS       single      1.092    0.020
 3OG      OAU    CAT       deloc       1.454    0.020
 3OG      CAT    OAV       deloc       1.220    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
 3OG      OAV    CAT    CAS     120.500    3.000
 3OG      OAV    CAT    OAU     119.000    3.000
 3OG      CAS    CAT    OAU     120.000    3.000
 3OG      CAT    CAS    HAS     109.470    3.000
 3OG      CAT    CAS    HASA    109.470    3.000
 3OG      CAT    CAS    CAE     109.470    3.000
 3OG      HAS    CAS    HASA    107.900    3.000
 3OG      HAS    CAS    CAE     109.470    3.000
 3OG      HASA   CAS    CAE     109.470    3.000
 3OG      CAS    CAE    HAEA    109.470    3.000
 3OG      CAS    CAE    HAE     109.470    3.000
 3OG      CAS    CAE    CAF     111.000    3.000
 3OG      HAEA   CAE    HAE     107.900    3.000
 3OG      HAEA   CAE    CAF     109.470    3.000
 3OG      HAE    CAE    CAF     109.470    3.000
 3OG      CAT    OAU    CAG     111.800    3.000
 3OG      OAU    CAG    HAG     109.470    3.000
 3OG      OAU    CAG    CAF     109.470    3.000
 3OG      OAU    CAG    CAH     109.470    3.000
 3OG      HAG    CAG    CAF     108.340    3.000
 3OG      HAG    CAG    CAH     108.340    3.000
 3OG      CAF    CAG    CAH     111.000    3.000
 3OG      CAG    CAF    HAFA    109.470    3.000
 3OG      CAG    CAF    HAF     109.470    3.000
 3OG      CAG    CAF    CAE     111.000    3.000
 3OG      HAFA   CAF    HAF     107.900    3.000
 3OG      HAFA   CAF    CAE     109.470    3.000
 3OG      HAF    CAF    CAE     109.470    3.000
 3OG      CAG    CAH    HAH     108.340    3.000
 3OG      CAG    CAH    OAB     109.470    3.000
 3OG      CAG    CAH    CAI     111.000    3.000
 3OG      HAH    CAH    OAB     109.470    3.000
 3OG      HAH    CAH    CAI     108.340    3.000
 3OG      OAB    CAH    CAI     109.470    3.000
 3OG      CAH    OAB    CAC     111.800    3.000
 3OG      OAB    CAC    CAD     120.000    3.000
 3OG      OAB    CAC    OAA     119.000    3.000
 3OG      CAD    CAC    OAA     123.000    3.000
 3OG      CAC    CAD    HADB    109.470    3.000
 3OG      CAC    CAD    HADA    109.470    3.000
 3OG      CAC    CAD    HAD     109.470    3.000
 3OG      HADB   CAD    HADA    109.470    3.000
 3OG      HADB   CAD    HAD     109.470    3.000
 3OG      HADA   CAD    HAD     109.470    3.000
 3OG      CAH    CAI    HAI     109.470    3.000
 3OG      CAH    CAI    HAIA    109.470    3.000
 3OG      CAH    CAI    CAJ     111.000    3.000
 3OG      HAI    CAI    HAIA    107.900    3.000
 3OG      HAI    CAI    CAJ     109.470    3.000
 3OG      HAIA   CAI    CAJ     109.470    3.000
 3OG      CAI    CAJ    HAJ     109.470    3.000
 3OG      CAI    CAJ    HAJA    109.470    3.000
 3OG      CAI    CAJ    CAK     111.000    3.000
 3OG      HAJ    CAJ    HAJA    107.900    3.000
 3OG      HAJ    CAJ    CAK     109.470    3.000
 3OG      HAJA   CAJ    CAK     109.470    3.000
 3OG      CAJ    CAK    HAK     109.470    3.000
 3OG      CAJ    CAK    HAKA    109.470    3.000
 3OG      CAJ    CAK    CAL     111.000    3.000
 3OG      HAK    CAK    HAKA    107.900    3.000
 3OG      HAK    CAK    CAL     109.470    3.000
 3OG      HAKA   CAK    CAL     109.470    3.000
 3OG      CAK    CAL    HAL     109.470    3.000
 3OG      CAK    CAL    HALA    109.470    3.000
 3OG      CAK    CAL    CAM     111.000    3.000
 3OG      HAL    CAL    HALA    107.900    3.000
 3OG      HAL    CAL    CAM     109.470    3.000
 3OG      HALA   CAL    CAM     109.470    3.000
 3OG      CAL    CAM    HAM     109.470    3.000
 3OG      CAL    CAM    HAMA    109.470    3.000
 3OG      CAL    CAM    CAN     111.000    3.000
 3OG      HAM    CAM    HAMA    107.900    3.000
 3OG      HAM    CAM    CAN     109.470    3.000
 3OG      HAMA   CAM    CAN     109.470    3.000
 3OG      CAM    CAN    HAN     109.470    3.000
 3OG      CAM    CAN    HANA    109.470    3.000
 3OG      CAM    CAN    CAO     111.000    3.000
 3OG      HAN    CAN    HANA    107.900    3.000
 3OG      HAN    CAN    CAO     109.470    3.000
 3OG      HANA   CAN    CAO     109.470    3.000
 3OG      CAN    CAO    HAO     109.470    3.000
 3OG      CAN    CAO    HAOA    109.470    3.000
 3OG      CAN    CAO    CAP     111.000    3.000
 3OG      HAO    CAO    HAOA    107.900    3.000
 3OG      HAO    CAO    CAP     109.470    3.000
 3OG      HAOA   CAO    CAP     109.470    3.000
 3OG      CAO    CAP    HAP     109.470    3.000
 3OG      CAO    CAP    HAPA    109.470    3.000
 3OG      CAO    CAP    CAQ     111.000    3.000
 3OG      HAP    CAP    HAPA    107.900    3.000
 3OG      HAP    CAP    CAQ     109.470    3.000
 3OG      HAPA   CAP    CAQ     109.470    3.000
 3OG      CAP    CAQ    HAQ     109.470    3.000
 3OG      CAP    CAQ    HAQA    109.470    3.000
 3OG      CAP    CAQ    CAR     111.000    3.000
 3OG      HAQ    CAQ    HAQA    107.900    3.000
 3OG      HAQ    CAQ    CAR     109.470    3.000
 3OG      HAQA   CAQ    CAR     109.470    3.000
 3OG      CAQ    CAR    HARB    109.470    3.000
 3OG      CAQ    CAR    HARA    109.470    3.000
 3OG      CAQ    CAR    HAR     109.470    3.000
 3OG      HARB   CAR    HARA    109.470    3.000
 3OG      HARB   CAR    HAR     109.470    3.000
 3OG      HARA   CAR    HAR     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
 3OG      var_1    OAV    CAT    CAS    CAE      120.000   20.000   3
 3OG      var_2    CAT    CAS    CAE    CAF       60.000   20.000   3
 3OG      var_3    CAS    CAE    CAF    CAG      -60.000   20.000   3
 3OG      var_4    OAV    CAT    OAU    CAG     -120.000   20.000   1
 3OG      var_5    CAT    OAU    CAG    CAH      180.000   20.000   1
 3OG      var_6    OAU    CAG    CAF    CAE       60.000   20.000   3
 3OG      var_7    OAU    CAG    CAH    CAI      -60.765   20.000   3
 3OG      var_8    CAG    CAH    OAB    CAC      -88.903   20.000   1
 3OG      var_9    CAH    OAB    CAC    OAA       -0.020   20.000   1
 3OG      var_10   OAB    CAC    CAD    HAD       90.004   20.000   1
 3OG      var_11   CAG    CAH    CAI    CAJ      175.031   20.000   3
 3OG      var_12   CAH    CAI    CAJ    CAK     -179.945   20.000   3
 3OG      var_13   CAI    CAJ    CAK    CAL      180.000   20.000   3
 3OG      var_14   CAJ    CAK    CAL    CAM      179.966   20.000   3
 3OG      var_15   CAK    CAL    CAM    CAN      179.966   20.000   3
 3OG      var_16   CAL    CAM    CAN    CAO      180.000   20.000   3
 3OG      var_17   CAM    CAN    CAO    CAP     -179.998   20.000   3
 3OG      var_18   CAN    CAO    CAP    CAQ      179.979   20.000   3
 3OG      var_19   CAO    CAP    CAQ    CAR      179.999   20.000   3
 3OG      var_20   CAP    CAQ    CAR    HAR       60.067   20.000   3
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
 3OG      chir_01  CAG    CAF    CAH    OAU       positiv
 3OG      chir_02  CAH    OAB    CAG    CAI       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
 3OG      plan-1    CAC       0.020
 3OG      plan-1    OAA       0.020
 3OG      plan-1    OAB       0.020
 3OG      plan-1    CAD       0.020
 3OG      plan-2    CAT       0.020
 3OG      plan-2    CAS       0.020
 3OG      plan-2    OAU       0.020
 3OG      plan-2    OAV       0.020
# ------------------------------------------------------
