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
WQP      WQP '5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOS' non-polymer        44  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WQP
#
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
 WQP           OAB    O    O         0.000      0.000    0.000    0.000
 WQP           CAF    C    C         0.000     -0.577   -0.172    1.052
 WQP           CAG    C    CH3       0.000      0.019    0.351    2.333
 WQP           HAG3   H    H         0.000      0.590    1.220    2.129
 WQP           HAG2   H    H         0.000     -0.757    0.592    3.013
 WQP           HAG1   H    H         0.000      0.646   -0.389    2.761
 WQP           NAI    N    NH1       0.000     -1.753   -0.830    1.076
 WQP           HAI    H    H         0.000     -2.196   -1.039    1.959
 WQP           CAQ    C    CH1       0.000     -2.388   -1.242   -0.178
 WQP           HAQ    H    H         0.000     -1.720   -1.012   -1.020
 WQP           CAR    C    CH1       0.000     -2.660   -2.748   -0.141
 WQP           HAR    H    H         0.000     -3.329   -2.979    0.701
 WQP           CAS    C    CH1       0.000     -1.340   -3.500    0.035
 WQP           HAS    H    H         0.000     -0.909   -3.259    1.016
 WQP           CAT    C    CH1       0.000     -1.597   -5.007   -0.052
 WQP           HAT    H    H         0.000     -2.029   -5.248   -1.034
 WQP           CAU    C    CH2       0.000     -0.277   -5.760    0.124
 WQP           HAU1   H    H         0.000      0.108   -5.589    1.131
 WQP           HAU2   H    H         0.000      0.449   -5.397   -0.608
 WQP           OAK    O    OH1       0.000     -0.497   -7.159   -0.073
 WQP           HAK    H    H         0.000      0.337   -7.635    0.038
 WQP           OAY    O    OH1       0.000     -2.509   -5.395    0.977
 WQP           HAY    H    H         0.000     -2.129   -5.182    1.840
 WQP           OAJ    O    OH1       0.000     -0.429   -3.112   -0.995
 WQP           HAJ    H    H         0.000     -0.809   -3.325   -1.858
 WQP           OAX    O    OH1       0.000     -3.279   -3.150   -1.364
 WQP           HAX    H    H         0.000     -2.691   -2.947   -2.104
 WQP           CAP    C    CH1       0.000     -3.707   -0.489   -0.354
 WQP           HAP    H    H         0.000     -4.173   -0.784   -1.305
 WQP           OAW    O    OH1       0.000     -4.587   -0.809    0.726
 WQP           HAW    H    H         0.000     -4.147   -0.622    1.566
 WQP           CAO    C    CH2       0.000     -3.438    1.017   -0.363
 WQP           HAO1   H    H         0.000     -2.697    1.250   -1.131
 WQP           HAO2   H    H         0.000     -3.057    1.324    0.613
 WQP           CAN    C    CH1       0.000     -4.738    1.765   -0.663
 WQP           HAN    H    H         0.000     -5.167    1.391   -1.603
 WQP           CAM    C    C         0.000     -4.450    3.239   -0.793
 WQP           OAL    O    OC       -0.500     -3.731    3.656   -1.729
 WQP           OAV    O    OC       -0.500     -4.930    4.046    0.034
 WQP           OAH    O    O2        0.000     -5.666    1.554    0.403
 WQP           PAD    P    P         0.000     -7.106    0.867    0.187
 WQP           OAE    O    OP       -0.666     -6.919   -0.572   -0.245
 WQP           OAA    O    OP       -0.666     -7.870    1.618   -0.881
 WQP           OAC    O    OP       -0.666     -7.882    0.906    1.484
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
 WQP      OAB    n/a    CAF    START
 WQP      CAF    OAB    NAI    .
 WQP      CAG    CAF    HAG1   .
 WQP      HAG3   CAG    .      .
 WQP      HAG2   CAG    .      .
 WQP      HAG1   CAG    .      .
 WQP      NAI    CAF    CAQ    .
 WQP      HAI    NAI    .      .
 WQP      CAQ    NAI    CAP    .
 WQP      HAQ    CAQ    .      .
 WQP      CAR    CAQ    OAX    .
 WQP      HAR    CAR    .      .
 WQP      CAS    CAR    OAJ    .
 WQP      HAS    CAS    .      .
 WQP      CAT    CAS    OAY    .
 WQP      HAT    CAT    .      .
 WQP      CAU    CAT    OAK    .
 WQP      HAU1   CAU    .      .
 WQP      HAU2   CAU    .      .
 WQP      OAK    CAU    HAK    .
 WQP      HAK    OAK    .      .
 WQP      OAY    CAT    HAY    .
 WQP      HAY    OAY    .      .
 WQP      OAJ    CAS    HAJ    .
 WQP      HAJ    OAJ    .      .
 WQP      OAX    CAR    HAX    .
 WQP      HAX    OAX    .      .
 WQP      CAP    CAQ    CAO    .
 WQP      HAP    CAP    .      .
 WQP      OAW    CAP    HAW    .
 WQP      HAW    OAW    .      .
 WQP      CAO    CAP    CAN    .
 WQP      HAO1   CAO    .      .
 WQP      HAO2   CAO    .      .
 WQP      CAN    CAO    OAH    .
 WQP      HAN    CAN    .      .
 WQP      CAM    CAN    OAV    .
 WQP      OAL    CAM    .      .
 WQP      OAV    CAM    .      .
 WQP      OAH    CAN    PAD    .
 WQP      PAD    OAH    OAC    .
 WQP      OAE    PAD    .      .
 WQP      OAA    PAD    .      .
 WQP      OAC    PAD    .      END
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
 WQP      OAE    PAD       deloc       1.510    0.020
 WQP      OAA    PAD       deloc       1.510    0.020
 WQP      OAC    PAD       deloc       1.510    0.020
 WQP      PAD    OAH       single      1.610    0.020
 WQP      OAH    CAN       single      1.426    0.020
 WQP      CAM    CAN       single      1.500    0.020
 WQP      CAN    CAO       single      1.524    0.020
 WQP      OAV    CAM       deloc       1.250    0.020
 WQP      OAL    CAM       deloc       1.250    0.020
 WQP      CAO    CAP       single      1.524    0.020
 WQP      OAW    CAP       single      1.432    0.020
 WQP      CAP    CAQ       single      1.524    0.020
 WQP      CAQ    NAI       single      1.450    0.020
 WQP      CAR    CAQ       single      1.524    0.020
 WQP      NAI    CAF       single      1.330    0.020
 WQP      CAG    CAF       single      1.500    0.020
 WQP      CAF    OAB       double      1.220    0.020
 WQP      OAX    CAR       single      1.432    0.020
 WQP      CAS    CAR       single      1.524    0.020
 WQP      OAJ    CAS       single      1.432    0.020
 WQP      CAT    CAS       single      1.524    0.020
 WQP      OAY    CAT       single      1.432    0.020
 WQP      CAU    CAT       single      1.524    0.020
 WQP      OAK    CAU       single      1.432    0.020
 WQP      HAN    CAN       single      1.099    0.020
 WQP      HAO1   CAO       single      1.092    0.020
 WQP      HAO2   CAO       single      1.092    0.020
 WQP      HAP    CAP       single      1.099    0.020
 WQP      HAW    OAW       single      0.967    0.020
 WQP      HAQ    CAQ       single      1.099    0.020
 WQP      HAI    NAI       single      1.010    0.020
 WQP      HAR    CAR       single      1.099    0.020
 WQP      HAG1   CAG       single      1.059    0.020
 WQP      HAG2   CAG       single      1.059    0.020
 WQP      HAG3   CAG       single      1.059    0.020
 WQP      HAX    OAX       single      0.967    0.020
 WQP      HAS    CAS       single      1.099    0.020
 WQP      HAJ    OAJ       single      0.967    0.020
 WQP      HAT    CAT       single      1.099    0.020
 WQP      HAY    OAY       single      0.967    0.020
 WQP      HAU1   CAU       single      1.092    0.020
 WQP      HAU2   CAU       single      1.092    0.020
 WQP      HAK    OAK       single      0.967    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
 WQP      OAB    CAF    CAG     123.000    3.000
 WQP      OAB    CAF    NAI     123.000    3.000
 WQP      CAG    CAF    NAI     116.500    3.000
 WQP      CAF    CAG    HAG3    109.470    3.000
 WQP      CAF    CAG    HAG2    109.470    3.000
 WQP      CAF    CAG    HAG1    109.470    3.000
 WQP      HAG3   CAG    HAG2    109.470    3.000
 WQP      HAG3   CAG    HAG1    109.470    3.000
 WQP      HAG2   CAG    HAG1    109.470    3.000
 WQP      CAF    NAI    HAI     120.000    3.000
 WQP      CAF    NAI    CAQ     121.500    3.000
 WQP      HAI    NAI    CAQ     118.500    3.000
 WQP      NAI    CAQ    HAQ     108.550    3.000
 WQP      NAI    CAQ    CAR     110.000    3.000
 WQP      NAI    CAQ    CAP     110.000    3.000
 WQP      HAQ    CAQ    CAR     108.340    3.000
 WQP      HAQ    CAQ    CAP     108.340    3.000
 WQP      CAR    CAQ    CAP     111.000    3.000
 WQP      CAQ    CAR    HAR     108.340    3.000
 WQP      CAQ    CAR    CAS     111.000    3.000
 WQP      CAQ    CAR    OAX     109.470    3.000
 WQP      HAR    CAR    CAS     108.340    3.000
 WQP      HAR    CAR    OAX     109.470    3.000
 WQP      CAS    CAR    OAX     109.470    3.000
 WQP      CAR    CAS    HAS     108.340    3.000
 WQP      CAR    CAS    CAT     111.000    3.000
 WQP      CAR    CAS    OAJ     109.470    3.000
 WQP      HAS    CAS    CAT     108.340    3.000
 WQP      HAS    CAS    OAJ     109.470    3.000
 WQP      CAT    CAS    OAJ     109.470    3.000
 WQP      CAS    CAT    HAT     108.340    3.000
 WQP      CAS    CAT    CAU     111.000    3.000
 WQP      CAS    CAT    OAY     109.470    3.000
 WQP      HAT    CAT    CAU     108.340    3.000
 WQP      HAT    CAT    OAY     109.470    3.000
 WQP      CAU    CAT    OAY     109.470    3.000
 WQP      CAT    CAU    HAU1    109.470    3.000
 WQP      CAT    CAU    HAU2    109.470    3.000
 WQP      CAT    CAU    OAK     109.470    3.000
 WQP      HAU1   CAU    HAU2    107.900    3.000
 WQP      HAU1   CAU    OAK     109.470    3.000
 WQP      HAU2   CAU    OAK     109.470    3.000
 WQP      CAU    OAK    HAK     109.470    3.000
 WQP      CAT    OAY    HAY     109.470    3.000
 WQP      CAS    OAJ    HAJ     109.470    3.000
 WQP      CAR    OAX    HAX     109.470    3.000
 WQP      CAQ    CAP    HAP     108.340    3.000
 WQP      CAQ    CAP    OAW     109.470    3.000
 WQP      CAQ    CAP    CAO     111.000    3.000
 WQP      HAP    CAP    OAW     109.470    3.000
 WQP      HAP    CAP    CAO     108.340    3.000
 WQP      OAW    CAP    CAO     109.470    3.000
 WQP      CAP    OAW    HAW     109.470    3.000
 WQP      CAP    CAO    HAO1    109.470    3.000
 WQP      CAP    CAO    HAO2    109.470    3.000
 WQP      CAP    CAO    CAN     111.000    3.000
 WQP      HAO1   CAO    HAO2    107.900    3.000
 WQP      HAO1   CAO    CAN     109.470    3.000
 WQP      HAO2   CAO    CAN     109.470    3.000
 WQP      CAO    CAN    HAN     108.340    3.000
 WQP      CAO    CAN    CAM     109.470    3.000
 WQP      CAO    CAN    OAH     109.470    3.000
 WQP      HAN    CAN    CAM     108.810    3.000
 WQP      HAN    CAN    OAH     109.470    3.000
 WQP      CAM    CAN    OAH     109.470    3.000
 WQP      CAN    CAM    OAL     118.500    3.000
 WQP      CAN    CAM    OAV     118.500    3.000
 WQP      OAL    CAM    OAV     123.000    3.000
 WQP      CAN    OAH    PAD     120.500    3.000
 WQP      OAH    PAD    OAE     108.200    3.000
 WQP      OAH    PAD    OAA     108.200    3.000
 WQP      OAH    PAD    OAC     108.200    3.000
 WQP      OAE    PAD    OAA     119.900    3.000
 WQP      OAE    PAD    OAC     119.900    3.000
 WQP      OAA    PAD    OAC     119.900    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
 WQP      var_1    OAB    CAF    CAG    HAG1     -90.025   20.000   1
 WQP      CONST_1  OAB    CAF    NAI    CAQ        0.000    0.000   0
 WQP      var_2    CAF    NAI    CAQ    CAP     -114.852   20.000   3
 WQP      var_3    NAI    CAQ    CAR    OAX     -179.981   20.000   3
 WQP      var_4    CAQ    CAR    CAS    OAJ      -54.984   20.000   3
 WQP      var_5    CAR    CAS    CAT    OAY      -59.971   20.000   3
 WQP      var_6    CAS    CAT    CAU    OAK     -174.998   20.000   3
 WQP      var_7    CAT    CAU    OAK    HAK     -179.992   20.000   1
 WQP      var_8    CAS    CAT    OAY    HAY      -59.998   20.000   1
 WQP      var_9    CAR    CAS    OAJ    HAJ      -59.992   20.000   1
 WQP      var_10   CAQ    CAR    OAX    HAX       59.989   20.000   1
 WQP      var_11   NAI    CAQ    CAP    CAO       58.855   20.000   3
 WQP      var_12   CAQ    CAP    OAW    HAW       55.105   20.000   1
 WQP      var_13   CAQ    CAP    CAO    CAN      174.985   20.000   3
 WQP      var_14   CAP    CAO    CAN    OAH       65.057   20.000   3
 WQP      var_15   CAO    CAN    CAM    OAV     -115.039   20.000   3
 WQP      var_16   CAO    CAN    OAH    PAD     -120.047   20.000   1
 WQP      var_17   CAN    OAH    PAD    OAC     -175.014   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
 WQP      chir_01  CAN    OAH    CAM    CAO       negativ
 WQP      chir_02  CAP    CAO    OAW    CAQ       positiv
 WQP      chir_03  CAQ    CAP    NAI    CAR       negativ
 WQP      chir_04  CAR    CAQ    OAX    CAS       negativ
 WQP      chir_05  CAS    CAR    OAJ    CAT       positiv
 WQP      chir_06  CAT    CAS    OAY    CAU       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
 WQP      plan-1    CAM       0.020
 WQP      plan-1    CAN       0.020
 WQP      plan-1    OAV       0.020
 WQP      plan-1    OAL       0.020
 WQP      plan-2    NAI       0.020
 WQP      plan-2    CAQ       0.020
 WQP      plan-2    CAF       0.020
 WQP      plan-2    HAI       0.020
 WQP      plan-3    CAF       0.020
 WQP      plan-3    NAI       0.020
 WQP      plan-3    CAG       0.020
 WQP      plan-3    OAB       0.020
 WQP      plan-3    HAI       0.020
# ------------------------------------------------------
