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
VGB      VGB '(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydro' non-polymer        52  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGB
#
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
 VGB           OAM    O    O         0.000      0.000    0.000    0.000
 VGB           CAL    C    C         0.000     -0.225    0.466   -1.097
 VGB           CAN    C    CH2       0.000      0.738    1.450   -1.709
 VGB           HAN    H    H         0.000      0.223    2.394   -1.897
 VGB           HANA   H    H         0.000      1.118    1.050   -2.651
 VGB           CBA    C    CH3       0.000      1.904    1.687   -0.747
 VGB           HBAB   H    H         0.000      2.584    2.380   -1.174
 VGB           HBAA   H    H         0.000      1.538    2.075    0.169
 VGB           HBA    H    H         0.000      2.407    0.772   -0.563
 VGB           NAK    N    NH1       0.000     -1.336    0.104   -1.769
 VGB           HNAK   H    H         0.000     -1.523    0.493   -2.682
 VGB           CAC    C    CH1       0.000     -2.272   -0.854   -1.174
 VGB           HAC    H    H         0.000     -1.717   -1.595   -0.581
 VGB           CAD    C    CR5       0.000     -3.252   -0.123   -0.287
 VGB           NAE    N    NR5       1.000     -4.543   -0.337   -0.265
 VGB           CAF    C    CH1       0.000     -5.244   -1.321   -1.099
 VGB           HAF    H    H         0.000     -5.744   -0.807   -1.932
 VGB           CAI    C    CH2       0.000     -6.285   -2.058   -0.254
 VGB           HAI    H    H         0.000     -5.800   -2.491    0.623
 VGB           HAIA   H    H         0.000     -6.738   -2.854   -0.849
 VGB           OAJ    O    OH1       0.000     -7.297   -1.140    0.164
 VGB           HOAJ   H    H         0.000     -7.954   -1.607    0.698
 VGB           CAA    C    CH1       0.000     -4.229   -2.325   -1.652
 VGB           HAA    H    H         0.000     -3.857   -2.958   -0.834
 VGB           OAH    O    OH1       0.000     -4.856   -3.142   -2.641
 VGB           HOAH   H    H         0.000     -4.213   -3.774   -2.991
 VGB           CAB    C    CH1       0.000     -3.058   -1.564   -2.284
 VGB           HAB    H    H         0.000     -3.443   -0.821   -2.996
 VGB           OAG    O    OH1       0.000     -2.202   -2.482   -2.964
 VGB           HOAG   H    H         0.000     -2.699   -2.929   -3.662
 VGB           NAO    N    NR15      0.000     -2.957    0.846    0.603
 VGB           HNAO   H    H         0.000     -2.012    1.229    0.808
 VGB           CAP    C    CR5       0.000     -4.133    1.230    1.187
 VGB           CAQ    C    CR15      0.000     -5.107    0.481    0.635
 VGB           HAQ    H    H         0.000     -6.162    0.532    0.875
 VGB           CAR    C    CH2       0.000     -4.306    2.287    2.248
 VGB           HAR    H    H         0.000     -5.254    2.806    2.091
 VGB           HARA   H    H         0.000     -3.485    3.003    2.184
 VGB           CAS    C    CH2       0.000     -4.306    1.629    3.630
 VGB           HAS    H    H         0.000     -3.358    1.108    3.784
 VGB           HASA   H    H         0.000     -5.127    0.912    3.691
 VGB           CAT    C    CR6       0.000     -4.478    2.687    4.689
 VGB           CAY    C    CR16      0.000     -3.369    3.299    5.242
 VGB           HAY    H    H         0.000     -2.376    3.017    4.915
 VGB           CAX    C    CR16      0.000     -3.528    4.272    6.211
 VGB           HAX    H    H         0.000     -2.659    4.756    6.639
 VGB           CAW    C    CR16      0.000     -4.795    4.626    6.634
 VGB           HAW    H    H         0.000     -4.920    5.386    7.396
 VGB           CAV    C    CR16      0.000     -5.905    4.009    6.085
 VGB           HAV    H    H         0.000     -6.898    4.286    6.416
 VGB           CAU    C    CR16      0.000     -5.746    3.039    5.113
 VGB           HAU    H    H         0.000     -6.615    2.555    4.685
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
 VGB      OAM    n/a    CAL    START
 VGB      CAL    OAM    NAK    .
 VGB      CAN    CAL    CBA    .
 VGB      HAN    CAN    .      .
 VGB      HANA   CAN    .      .
 VGB      CBA    CAN    HBA    .
 VGB      HBAB   CBA    .      .
 VGB      HBAA   CBA    .      .
 VGB      HBA    CBA    .      .
 VGB      NAK    CAL    CAC    .
 VGB      HNAK   NAK    .      .
 VGB      CAC    NAK    CAD    .
 VGB      HAC    CAC    .      .
 VGB      CAD    CAC    NAO    .
 VGB      NAE    CAD    CAF    .
 VGB      CAF    NAE    CAA    .
 VGB      HAF    CAF    .      .
 VGB      CAI    CAF    OAJ    .
 VGB      HAI    CAI    .      .
 VGB      HAIA   CAI    .      .
 VGB      OAJ    CAI    HOAJ   .
 VGB      HOAJ   OAJ    .      .
 VGB      CAA    CAF    CAB    .
 VGB      HAA    CAA    .      .
 VGB      OAH    CAA    HOAH   .
 VGB      HOAH   OAH    .      .
 VGB      CAB    CAA    OAG    .
 VGB      HAB    CAB    .      .
 VGB      OAG    CAB    HOAG   .
 VGB      HOAG   OAG    .      .
 VGB      NAO    CAD    CAP    .
 VGB      HNAO   NAO    .      .
 VGB      CAP    NAO    CAR    .
 VGB      CAQ    CAP    HAQ    .
 VGB      HAQ    CAQ    .      .
 VGB      CAR    CAP    CAS    .
 VGB      HAR    CAR    .      .
 VGB      HARA   CAR    .      .
 VGB      CAS    CAR    CAT    .
 VGB      HAS    CAS    .      .
 VGB      HASA   CAS    .      .
 VGB      CAT    CAS    CAY    .
 VGB      CAY    CAT    CAX    .
 VGB      HAY    CAY    .      .
 VGB      CAX    CAY    CAW    .
 VGB      HAX    CAX    .      .
 VGB      CAW    CAX    CAV    .
 VGB      HAW    CAW    .      .
 VGB      CAV    CAW    CAU    .
 VGB      HAV    CAV    .      .
 VGB      CAU    CAV    HAU    .
 VGB      HAU    CAU    .      END
 VGB      CAC    CAB    .    ADD
 VGB      NAE    CAQ    .    ADD
 VGB      CAT    CAU    .    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
 VGB      CBA    CAN       single      1.513    0.020
 VGB      CAN    CAL       single      1.510    0.020
 VGB      CAL    OAM       double      1.220    0.020
 VGB      NAK    CAL       single      1.330    0.020
 VGB      CAC    NAK       single      1.450    0.020
 VGB      CAC    CAB       single      1.524    0.020
 VGB      CAD    CAC       single      1.480    0.020
 VGB      OAG    CAB       single      1.432    0.020
 VGB      CAB    CAA       single      1.524    0.020
 VGB      OAH    CAA       single      1.432    0.020
 VGB      CAA    CAF       single      1.524    0.020
 VGB      CAI    CAF       single      1.524    0.020
 VGB      CAF    NAE       single      1.485    0.020
 VGB      OAJ    CAI       single      1.432    0.020
 VGB      NAE    CAQ       single      1.337    0.020
 VGB      NAE    CAD       double      1.337    0.020
 VGB      CAQ    CAP       double      1.387    0.020
 VGB      NAO    CAD       single      1.340    0.020
 VGB      CAP    NAO       single      1.340    0.020
 VGB      CAR    CAP       single      1.510    0.020
 VGB      CAS    CAR       single      1.524    0.020
 VGB      CAT    CAS       single      1.511    0.020
 VGB      CAT    CAU       double      1.390    0.020
 VGB      CAY    CAT       single      1.390    0.020
 VGB      CAU    CAV       single      1.390    0.020
 VGB      CAV    CAW       double      1.390    0.020
 VGB      CAW    CAX       single      1.390    0.020
 VGB      CAX    CAY       double      1.390    0.020
 VGB      HBA    CBA       single      1.059    0.020
 VGB      HBAA   CBA       single      1.059    0.020
 VGB      HBAB   CBA       single      1.059    0.020
 VGB      HAN    CAN       single      1.092    0.020
 VGB      HANA   CAN       single      1.092    0.020
 VGB      HNAK   NAK       single      1.010    0.020
 VGB      HAC    CAC       single      1.099    0.020
 VGB      HAB    CAB       single      1.099    0.020
 VGB      HOAG   OAG       single      0.967    0.020
 VGB      HAA    CAA       single      1.099    0.020
 VGB      HOAH   OAH       single      0.967    0.020
 VGB      HAF    CAF       single      1.099    0.020
 VGB      HAI    CAI       single      1.092    0.020
 VGB      HAIA   CAI       single      1.092    0.020
 VGB      HOAJ   OAJ       single      0.967    0.020
 VGB      HAQ    CAQ       single      1.083    0.020
 VGB      HNAO   NAO       single      1.040    0.020
 VGB      HAR    CAR       single      1.092    0.020
 VGB      HARA   CAR       single      1.092    0.020
 VGB      HAS    CAS       single      1.092    0.020
 VGB      HASA   CAS       single      1.092    0.020
 VGB      HAU    CAU       single      1.083    0.020
 VGB      HAV    CAV       single      1.083    0.020
 VGB      HAW    CAW       single      1.083    0.020
 VGB      HAX    CAX       single      1.083    0.020
 VGB      HAY    CAY       single      1.083    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
 VGB      OAM    CAL    CAN     120.500    3.000
 VGB      OAM    CAL    NAK     123.000    3.000
 VGB      CAN    CAL    NAK     116.500    3.000
 VGB      CAL    CAN    HAN     109.470    3.000
 VGB      CAL    CAN    HANA    109.470    3.000
 VGB      CAL    CAN    CBA     109.500    3.000
 VGB      HAN    CAN    HANA    107.900    3.000
 VGB      HAN    CAN    CBA     109.470    3.000
 VGB      HANA   CAN    CBA     109.470    3.000
 VGB      CAN    CBA    HBAB    109.470    3.000
 VGB      CAN    CBA    HBAA    109.470    3.000
 VGB      CAN    CBA    HBA     109.470    3.000
 VGB      HBAB   CBA    HBAA    109.470    3.000
 VGB      HBAB   CBA    HBA     109.470    3.000
 VGB      HBAA   CBA    HBA     109.470    3.000
 VGB      CAL    NAK    HNAK    120.000    3.000
 VGB      CAL    NAK    CAC     121.500    3.000
 VGB      HNAK   NAK    CAC     118.500    3.000
 VGB      NAK    CAC    HAC     108.550    3.000
 VGB      NAK    CAC    CAD     109.470    3.000
 VGB      NAK    CAC    CAB     110.000    3.000
 VGB      HAC    CAC    CAD     109.470    3.000
 VGB      HAC    CAC    CAB     108.340    3.000
 VGB      CAD    CAC    CAB     109.470    3.000
 VGB      CAC    CAD    NAE     126.000    3.000
 VGB      CAC    CAD    NAO     126.000    3.000
 VGB      NAE    CAD    NAO     108.000    3.000
 VGB      CAD    NAE    CAF     126.000    3.000
 VGB      CAD    NAE    CAQ     108.000    3.000
 VGB      CAF    NAE    CAQ     126.000    3.000
 VGB      NAE    CAF    HAF     109.470    3.000
 VGB      NAE    CAF    CAI     109.470    3.000
 VGB      NAE    CAF    CAA     109.470    3.000
 VGB      HAF    CAF    CAI     108.340    3.000
 VGB      HAF    CAF    CAA     108.340    3.000
 VGB      CAI    CAF    CAA     111.000    3.000
 VGB      CAF    CAI    HAI     109.470    3.000
 VGB      CAF    CAI    HAIA    109.470    3.000
 VGB      CAF    CAI    OAJ     109.470    3.000
 VGB      HAI    CAI    HAIA    107.900    3.000
 VGB      HAI    CAI    OAJ     109.470    3.000
 VGB      HAIA   CAI    OAJ     109.470    3.000
 VGB      CAI    OAJ    HOAJ    109.470    3.000
 VGB      CAF    CAA    HAA     108.340    3.000
 VGB      CAF    CAA    OAH     109.470    3.000
 VGB      CAF    CAA    CAB     111.000    3.000
 VGB      HAA    CAA    OAH     109.470    3.000
 VGB      HAA    CAA    CAB     108.340    3.000
 VGB      OAH    CAA    CAB     109.470    3.000
 VGB      CAA    OAH    HOAH    109.470    3.000
 VGB      CAA    CAB    HAB     108.340    3.000
 VGB      CAA    CAB    OAG     109.470    3.000
 VGB      CAA    CAB    CAC     111.000    3.000
 VGB      HAB    CAB    OAG     109.470    3.000
 VGB      HAB    CAB    CAC     108.340    3.000
 VGB      OAG    CAB    CAC     109.470    3.000
 VGB      CAB    OAG    HOAG    109.470    3.000
 VGB      CAD    NAO    HNAO    126.000    3.000
 VGB      CAD    NAO    CAP     108.000    3.000
 VGB      HNAO   NAO    CAP     126.000    3.000
 VGB      NAO    CAP    CAQ     108.000    3.000
 VGB      NAO    CAP    CAR     126.000    3.000
 VGB      CAQ    CAP    CAR     126.000    3.000
 VGB      CAP    CAQ    HAQ     126.000    3.000
 VGB      CAP    CAQ    NAE     108.000    3.000
 VGB      HAQ    CAQ    NAE     126.000    3.000
 VGB      CAP    CAR    HAR     109.470    3.000
 VGB      CAP    CAR    HARA    109.470    3.000
 VGB      CAP    CAR    CAS     109.470    3.000
 VGB      HAR    CAR    HARA    107.900    3.000
 VGB      HAR    CAR    CAS     109.470    3.000
 VGB      HARA   CAR    CAS     109.470    3.000
 VGB      CAR    CAS    HAS     109.470    3.000
 VGB      CAR    CAS    HASA    109.470    3.000
 VGB      CAR    CAS    CAT     109.470    3.000
 VGB      HAS    CAS    HASA    107.900    3.000
 VGB      HAS    CAS    CAT     109.470    3.000
 VGB      HASA   CAS    CAT     109.470    3.000
 VGB      CAS    CAT    CAY     120.000    3.000
 VGB      CAS    CAT    CAU     120.000    3.000
 VGB      CAY    CAT    CAU     120.000    3.000
 VGB      CAT    CAY    HAY     120.000    3.000
 VGB      CAT    CAY    CAX     120.000    3.000
 VGB      HAY    CAY    CAX     120.000    3.000
 VGB      CAY    CAX    HAX     120.000    3.000
 VGB      CAY    CAX    CAW     120.000    3.000
 VGB      HAX    CAX    CAW     120.000    3.000
 VGB      CAX    CAW    HAW     120.000    3.000
 VGB      CAX    CAW    CAV     120.000    3.000
 VGB      HAW    CAW    CAV     120.000    3.000
 VGB      CAW    CAV    HAV     120.000    3.000
 VGB      CAW    CAV    CAU     120.000    3.000
 VGB      HAV    CAV    CAU     120.000    3.000
 VGB      CAV    CAU    HAU     120.000    3.000
 VGB      CAV    CAU    CAT     120.000    3.000
 VGB      HAU    CAU    CAT     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
 VGB      var_1    OAM    CAL    CAN    CBA        0.016   20.000   3
 VGB      var_2    CAL    CAN    CBA    HBA       60.031   20.000   3
 VGB      CONST_1  OAM    CAL    NAK    CAC        0.000    0.000   0
 VGB      var_3    CAL    NAK    CAC    CAD       86.073   20.000   3
 VGB      var_4    NAK    CAC    CAB    CAA      180.000   20.000   3
 VGB      var_5    NAK    CAC    CAD    NAO      -30.000   20.000   1
 VGB      CONST_2  CAC    CAD    NAE    CAF        0.000    0.000   0
 VGB      CONST_3  CAD    NAE    CAQ    CAP        0.000    0.000   0
 VGB      var_6    CAD    NAE    CAF    CAA       30.000   20.000   1
 VGB      var_7    NAE    CAF    CAI    OAJ       65.371   20.000   3
 VGB      var_8    CAF    CAI    OAJ    HOAJ     179.971   20.000   1
 VGB      var_9    NAE    CAF    CAA    CAB      -60.000   20.000   3
 VGB      var_10   CAF    CAA    OAH    HOAH     179.832   20.000   1
 VGB      var_11   CAF    CAA    CAB    OAG      180.000   20.000   3
 VGB      var_12   CAA    CAB    OAG    HOAG      60.590   20.000   1
 VGB      CONST_4  CAC    CAD    NAO    CAP      180.000    0.000   0
 VGB      CONST_5  CAD    NAO    CAP    CAR      180.000    0.000   0
 VGB      CONST_6  NAO    CAP    CAQ    NAE        0.000    0.000   0
 VGB      var_13   NAO    CAP    CAR    CAS      -94.947   20.000   2
 VGB      var_14   CAP    CAR    CAS    CAT      179.972   20.000   3
 VGB      var_15   CAR    CAS    CAT    CAY      -90.303   20.000   2
 VGB      CONST_7  CAS    CAT    CAU    CAV      180.000    0.000   0
 VGB      CONST_8  CAS    CAT    CAY    CAX      180.000    0.000   0
 VGB      CONST_9  CAT    CAY    CAX    CAW        0.000    0.000   0
 VGB      CONST_10 CAY    CAX    CAW    CAV        0.000    0.000   0
 VGB      CONST_11 CAX    CAW    CAV    CAU        0.000    0.000   0
 VGB      CONST_12 CAW    CAV    CAU    CAT        0.000    0.000   0
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
 VGB      chir_01  CAC    NAK    CAB    CAD       positiv
 VGB      chir_02  CAB    CAC    OAG    CAA       negativ
 VGB      chir_03  CAA    CAB    OAH    CAF       positiv
 VGB      chir_04  CAF    CAA    CAI    NAE       negativ
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
 VGB      plan-1    CAL       0.020
 VGB      plan-1    CAN       0.020
 VGB      plan-1    OAM       0.020
 VGB      plan-1    NAK       0.020
 VGB      plan-1    HNAK      0.020
 VGB      plan-2    NAK       0.020
 VGB      plan-2    CAL       0.020
 VGB      plan-2    CAC       0.020
 VGB      plan-2    HNAK      0.020
 VGB      plan-3    NAE       0.020
 VGB      plan-3    CAF       0.020
 VGB      plan-3    CAQ       0.020
 VGB      plan-3    CAD       0.020
 VGB      plan-3    NAO       0.020
 VGB      plan-3    CAP       0.020
 VGB      plan-3    HAQ       0.020
 VGB      plan-3    CAC       0.020
 VGB      plan-3    HNAO      0.020
 VGB      plan-3    CAR       0.020
 VGB      plan-4    CAT       0.020
 VGB      plan-4    CAS       0.020
 VGB      plan-4    CAU       0.020
 VGB      plan-4    CAY       0.020
 VGB      plan-4    CAV       0.020
 VGB      plan-4    CAW       0.020
 VGB      plan-4    CAX       0.020
 VGB      plan-4    HAU       0.020
 VGB      plan-4    HAV       0.020
 VGB      plan-4    HAW       0.020
 VGB      plan-4    HAX       0.020
 VGB      plan-4    HAY       0.020
# ------------------------------------------------------
