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
NBQ      NBQ '2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METH' peptide            52  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBQ
#
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
 NBQ           N      N    NH2       0.000      0.000    0.000    0.000
 NBQ           HN1    H    H         0.000      0.976    0.230   -0.107
 NBQ           HN2    H    H         0.000     -0.327   -0.453    0.840
 NBQ           CA     C    CH1       0.000     -0.932    0.320   -1.052
 NBQ           HA     H    H         0.000     -1.303   -0.623   -1.477
 NBQ           CB     C    CH2       0.000     -2.139    1.102   -0.499
 NBQ           HB2    H    H         0.000     -1.834    2.146   -0.402
 NBQ           HB3    H    H         0.000     -2.365    0.697    0.490
 NBQ           CQ1    C    CR6       0.000     -3.353    1.015   -1.363
 NBQ           CQ6    C    CR16      0.000     -3.546    1.965   -2.366
 NBQ           HQ6    H    H         0.000     -2.816    2.753   -2.507
 NBQ           CQ5    C    CR6       0.000     -4.677    1.908   -3.194
 NBQ           CQ4    C    CR6       0.000     -5.611    0.882   -2.997
 NBQ           OQ4    O    OH1       0.000     -6.721    0.798   -3.784
 NBQ           HQ4    H    H         0.000     -7.081    1.684   -3.927
 NBQ           CQ3    C    CR16      0.000     -5.418   -0.069   -1.994
 NBQ           HQ3    H    H         0.000     -6.144   -0.859   -1.849
 NBQ           CQ2    C    CR6       0.000     -4.289   -0.003   -1.178
 NBQ           OQ2    O    OH1       0.000     -4.117   -0.938   -0.203
 NBQ           HQ2    H    H         0.000     -4.884   -1.527   -0.182
 NBQ           NQ5    N    NH1       0.000     -4.858    2.868   -4.194
 NBQ           HNQ5   H    H         0.000     -5.693    2.769   -4.753
 NBQ           CAD    C    C         0.000     -4.047    3.924   -4.510
 NBQ           CAC    C    C1        0.000     -2.891    4.254   -3.909
 NBQ           HAC    H    H         0.000     -2.541    3.630   -3.104
 NBQ           CAB    C    C1        0.000     -2.073    5.426   -4.289
 NBQ           HAB    H    H         0.000     -2.408    6.062   -5.091
 NBQ           OAA    O    O         0.000     -1.022    5.692   -3.715
 NBQ           CAE    C    CH2       0.000     -4.549    4.792   -5.641
 NBQ           HAE1   H    H         0.000     -3.811    4.804   -6.445
 NBQ           HAE2   H    H         0.000     -4.705    5.809   -5.276
 NBQ           OAF    O    O2        0.000     -5.782    4.266   -6.132
 NBQ           CAG    C    CR6       0.000     -6.088    4.519   -7.433
 NBQ           CAH    C    CR16      0.000     -6.855    3.606   -8.159
 NBQ           HAH    H    H         0.000     -7.206    2.701   -7.679
 NBQ           CAI    C    CR66      0.000     -7.177    3.850   -9.504
 NBQ           CAN    C    CR66      0.000     -6.715    5.037  -10.122
 NBQ           CAO    C    CR16      0.000     -5.945    5.944   -9.377
 NBQ           HAO    H    H         0.000     -5.589    6.854   -9.843
 NBQ           CAP    C    CR16      0.000     -5.634    5.685   -8.041
 NBQ           HAP    H    H         0.000     -5.039    6.393   -7.477
 NBQ           CAJ    C    CR16      0.000     -7.948    2.942  -10.249
 NBQ           HAJ    H    H         0.000     -8.305    2.033   -9.782
 NBQ           CAK    C    CR16      0.000     -8.259    3.201  -11.585
 NBQ           HAK    H    H         0.000     -8.854    2.494  -12.149
 NBQ           CAL    C    CR16      0.000     -7.805    4.368  -12.192
 NBQ           HAL    H    H         0.000     -8.047    4.568  -13.229
 NBQ           CAM    C    CR16      0.000     -7.037    5.281  -11.467
 NBQ           HAM    H    H         0.000     -6.687    6.187  -11.946
 NBQ           C      C    C         0.000     -0.254    1.105   -2.165
 NBQ           OXT    O    OC       -0.500     -0.677    0.856   -3.316
 NBQ           O      O    OC       -0.500      0.662    1.932   -1.955
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
 NBQ      N      n/a    CA     START
 NBQ      HN1    N      .      .
 NBQ      HN2    N      .      .
 NBQ      CA     N      C      .
 NBQ      HA     CA     .      .
 NBQ      CB     CA     CQ1    .
 NBQ      HB2    CB     .      .
 NBQ      HB3    CB     .      .
 NBQ      CQ1    CB     CQ6    .
 NBQ      CQ6    CQ1    CQ5    .
 NBQ      HQ6    CQ6    .      .
 NBQ      CQ5    CQ6    NQ5    .
 NBQ      CQ4    CQ5    CQ3    .
 NBQ      OQ4    CQ4    HQ4    .
 NBQ      HQ4    OQ4    .      .
 NBQ      CQ3    CQ4    CQ2    .
 NBQ      HQ3    CQ3    .      .
 NBQ      CQ2    CQ3    OQ2    .
 NBQ      OQ2    CQ2    HQ2    .
 NBQ      HQ2    OQ2    .      .
 NBQ      NQ5    CQ5    CAD    .
 NBQ      HNQ5   NQ5    .      .
 NBQ      CAD    NQ5    CAE    .
 NBQ      CAC    CAD    CAB    .
 NBQ      HAC    CAC    .      .
 NBQ      CAB    CAC    OAA    .
 NBQ      HAB    CAB    .      .
 NBQ      OAA    CAB    .      .
 NBQ      CAE    CAD    OAF    .
 NBQ      HAE1   CAE    .      .
 NBQ      HAE2   CAE    .      .
 NBQ      OAF    CAE    CAG    .
 NBQ      CAG    OAF    CAH    .
 NBQ      CAH    CAG    CAI    .
 NBQ      HAH    CAH    .      .
 NBQ      CAI    CAH    CAJ    .
 NBQ      CAN    CAI    CAO    .
 NBQ      CAO    CAN    CAP    .
 NBQ      HAO    CAO    .      .
 NBQ      CAP    CAO    HAP    .
 NBQ      HAP    CAP    .      .
 NBQ      CAJ    CAI    CAK    .
 NBQ      HAJ    CAJ    .      .
 NBQ      CAK    CAJ    CAL    .
 NBQ      HAK    CAK    .      .
 NBQ      CAL    CAK    CAM    .
 NBQ      HAL    CAL    .      .
 NBQ      CAM    CAL    HAM    .
 NBQ      HAM    CAM    .      .
 NBQ      C      CA     .      END
 NBQ      OXT    C      .      .
 NBQ      O      C      .      .
 NBQ      CQ1    CQ2    .    ADD
 NBQ      CAG    CAP    .    ADD
 NBQ      CAN    CAM    .    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
 NBQ      CA     N         single      1.450    0.020
 NBQ      CB     CA        single      1.524    0.020
 NBQ      C      CA        single      1.500    0.020
 NBQ      HA     CA        single      1.099    0.020
 NBQ      CQ1    CB        single      1.511    0.020
 NBQ      HB2    CB        single      1.092    0.020
 NBQ      HB3    CB        single      1.092    0.020
 NBQ      CQ1    CQ2       double      1.487    0.020
 NBQ      CQ6    CQ1       single      1.390    0.020
 NBQ      OQ2    CQ2       single      1.362    0.020
 NBQ      CQ2    CQ3       single      1.390    0.020
 NBQ      HQ2    OQ2       single      0.967    0.020
 NBQ      CQ3    CQ4       double      1.390    0.020
 NBQ      HQ3    CQ3       single      1.083    0.020
 NBQ      OQ4    CQ4       single      1.362    0.020
 NBQ      CQ4    CQ5       single      1.487    0.020
 NBQ      HQ4    OQ4       single      0.967    0.020
 NBQ      CQ5    CQ6       double      1.390    0.020
 NBQ      NQ5    CQ5       single      1.350    0.020
 NBQ      HQ6    CQ6       single      1.083    0.020
 NBQ      CAD    NQ5       single      1.330    0.020
 NBQ      CAC    CAD       double      1.340    0.020
 NBQ      CAE    CAD       single      1.510    0.020
 NBQ      CAB    CAC       single      1.460    0.020
 NBQ      HAC    CAC       single      1.077    0.020
 NBQ      OAA    CAB       double      1.220    0.020
 NBQ      HAB    CAB       single      1.077    0.020
 NBQ      OAF    CAE       single      1.426    0.020
 NBQ      HAE1   CAE       single      1.092    0.020
 NBQ      HAE2   CAE       single      1.092    0.020
 NBQ      CAG    OAF       single      1.370    0.020
 NBQ      CAG    CAP       double      1.390    0.020
 NBQ      CAH    CAG       single      1.390    0.020
 NBQ      CAP    CAO       single      1.390    0.020
 NBQ      HAP    CAP       single      1.083    0.020
 NBQ      CAO    CAN       double      1.390    0.020
 NBQ      HAO    CAO       single      1.083    0.020
 NBQ      CAN    CAM       single      1.390    0.020
 NBQ      CAN    CAI       single      1.490    0.020
 NBQ      CAM    CAL       double      1.390    0.020
 NBQ      HAM    CAM       single      1.083    0.020
 NBQ      CAI    CAH       double      1.390    0.020
 NBQ      CAJ    CAI       single      1.390    0.020
 NBQ      HAH    CAH       single      1.083    0.020
 NBQ      CAK    CAJ       double      1.390    0.020
 NBQ      HAJ    CAJ       single      1.083    0.020
 NBQ      CAL    CAK       single      1.390    0.020
 NBQ      HAK    CAK       single      1.083    0.020
 NBQ      HAL    CAL       single      1.083    0.020
 NBQ      OXT    C         deloc       1.250    0.020
 NBQ      O      C         deloc       1.250    0.020
 NBQ      HN1    N         single      1.010    0.020
 NBQ      HN2    N         single      1.010    0.020
 NBQ      HNQ5   NQ5       single      1.010    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
 NBQ      HN1    N      HN2     120.000    3.000
 NBQ      HN1    N      CA      120.000    3.000
 NBQ      HN2    N      CA      120.000    3.000
 NBQ      N      CA     HA      109.470    3.000
 NBQ      N      CA     CB      109.470    3.000
 NBQ      N      CA     C       109.470    3.000
 NBQ      HA     CA     CB      108.340    3.000
 NBQ      HA     CA     C       108.810    3.000
 NBQ      CB     CA     C       109.470    3.000
 NBQ      CA     CB     HB2     109.470    3.000
 NBQ      CA     CB     HB3     109.470    3.000
 NBQ      CA     CB     CQ1     109.470    3.000
 NBQ      HB2    CB     HB3     107.900    3.000
 NBQ      HB2    CB     CQ1     109.470    3.000
 NBQ      HB3    CB     CQ1     109.470    3.000
 NBQ      CB     CQ1    CQ6     120.000    3.000
 NBQ      CB     CQ1    CQ2     120.000    3.000
 NBQ      CQ6    CQ1    CQ2     120.000    3.000
 NBQ      CQ1    CQ6    HQ6     120.000    3.000
 NBQ      CQ1    CQ6    CQ5     120.000    3.000
 NBQ      HQ6    CQ6    CQ5     120.000    3.000
 NBQ      CQ6    CQ5    CQ4     120.000    3.000
 NBQ      CQ6    CQ5    NQ5     120.000    3.000
 NBQ      CQ4    CQ5    NQ5     120.000    3.000
 NBQ      CQ5    CQ4    OQ4     120.000    3.000
 NBQ      CQ5    CQ4    CQ3     120.000    3.000
 NBQ      OQ4    CQ4    CQ3     120.000    3.000
 NBQ      CQ4    OQ4    HQ4     109.470    3.000
 NBQ      CQ4    CQ3    HQ3     120.000    3.000
 NBQ      CQ4    CQ3    CQ2     120.000    3.000
 NBQ      HQ3    CQ3    CQ2     120.000    3.000
 NBQ      CQ3    CQ2    OQ2     120.000    3.000
 NBQ      CQ3    CQ2    CQ1     120.000    3.000
 NBQ      OQ2    CQ2    CQ1     120.000    3.000
 NBQ      CQ2    OQ2    HQ2     109.470    3.000
 NBQ      CQ5    NQ5    HNQ5    120.000    3.000
 NBQ      CQ5    NQ5    CAD     120.000    3.000
 NBQ      HNQ5   NQ5    CAD     120.000    3.000
 NBQ      NQ5    CAD    CAC     120.000    3.000
 NBQ      NQ5    CAD    CAE     116.500    3.000
 NBQ      CAC    CAD    CAE     120.000    3.000
 NBQ      CAD    CAC    HAC     120.000    3.000
 NBQ      CAD    CAC    CAB     120.000    3.000
 NBQ      HAC    CAC    CAB     120.000    3.000
 NBQ      CAC    CAB    HAB     120.000    3.000
 NBQ      CAC    CAB    OAA     120.000    3.000
 NBQ      HAB    CAB    OAA     123.000    3.000
 NBQ      CAD    CAE    HAE1    109.470    3.000
 NBQ      CAD    CAE    HAE2    109.470    3.000
 NBQ      CAD    CAE    OAF     109.470    3.000
 NBQ      HAE1   CAE    HAE2    107.900    3.000
 NBQ      HAE1   CAE    OAF     109.470    3.000
 NBQ      HAE2   CAE    OAF     109.470    3.000
 NBQ      CAE    OAF    CAG     120.000    3.000
 NBQ      OAF    CAG    CAH     120.000    3.000
 NBQ      OAF    CAG    CAP     120.000    3.000
 NBQ      CAH    CAG    CAP     120.000    3.000
 NBQ      CAG    CAH    HAH     120.000    3.000
 NBQ      CAG    CAH    CAI     120.000    3.000
 NBQ      HAH    CAH    CAI     120.000    3.000
 NBQ      CAH    CAI    CAN     120.000    3.000
 NBQ      CAH    CAI    CAJ     120.000    3.000
 NBQ      CAN    CAI    CAJ     120.000    3.000
 NBQ      CAI    CAN    CAO     120.000    3.000
 NBQ      CAI    CAN    CAM     120.000    3.000
 NBQ      CAO    CAN    CAM     120.000    3.000
 NBQ      CAN    CAO    HAO     120.000    3.000
 NBQ      CAN    CAO    CAP     120.000    3.000
 NBQ      HAO    CAO    CAP     120.000    3.000
 NBQ      CAO    CAP    HAP     120.000    3.000
 NBQ      CAO    CAP    CAG     120.000    3.000
 NBQ      HAP    CAP    CAG     120.000    3.000
 NBQ      CAI    CAJ    HAJ     120.000    3.000
 NBQ      CAI    CAJ    CAK     120.000    3.000
 NBQ      HAJ    CAJ    CAK     120.000    3.000
 NBQ      CAJ    CAK    HAK     120.000    3.000
 NBQ      CAJ    CAK    CAL     120.000    3.000
 NBQ      HAK    CAK    CAL     120.000    3.000
 NBQ      CAK    CAL    HAL     120.000    3.000
 NBQ      CAK    CAL    CAM     120.000    3.000
 NBQ      HAL    CAL    CAM     120.000    3.000
 NBQ      CAL    CAM    HAM     120.000    3.000
 NBQ      CAL    CAM    CAN     120.000    3.000
 NBQ      HAM    CAM    CAN     120.000    3.000
 NBQ      CA     C      OXT     118.500    3.000
 NBQ      CA     C      O       118.500    3.000
 NBQ      OXT    C      O       123.000    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
 NBQ      var_1    HN2    N      CA     C        175.000   20.000   1
 NBQ      var_2    N      CA     CB     CQ1     -157.774   20.000   3
 NBQ      var_3    CA     CB     CQ1    CQ6      -90.051   20.000   2
 NBQ      CONST_1  CB     CQ1    CQ2    CQ3      180.000    0.000   0
 NBQ      CONST_2  CB     CQ1    CQ6    CQ5      180.000    0.000   0
 NBQ      CONST_3  CQ1    CQ6    CQ5    NQ5      180.000    0.000   0
 NBQ      CONST_4  CQ6    CQ5    CQ4    CQ3        0.000    0.000   0
 NBQ      var_4    CQ5    CQ4    OQ4    HQ4      -41.198   20.000   1
 NBQ      CONST_5  CQ5    CQ4    CQ3    CQ2        0.000    0.000   0
 NBQ      CONST_6  CQ4    CQ3    CQ2    OQ2      180.000    0.000   0
 NBQ      var_5    CQ3    CQ2    OQ2    HQ2       -3.505   20.000   1
 NBQ      var_6    CQ6    CQ5    NQ5    CAD        0.016   20.000   1
 NBQ      CONST_7  CQ5    NQ5    CAD    CAE      180.000    0.000   0
 NBQ      CONST_8  NQ5    CAD    CAC    CAB     -178.999    0.000   0
 NBQ      var_7    CAD    CAC    CAB    OAA     -179.923   20.000   1
 NBQ      var_8    NQ5    CAD    CAE    OAF       -0.855   20.000   3
 NBQ      var_9    CAD    CAE    OAF    CAG     -152.623   20.000   1
 NBQ      var_10   CAE    OAF    CAG    CAH      149.861   20.000   1
 NBQ      CONST_9  OAF    CAG    CAP    CAO      180.000    0.000   0
 NBQ      CONST_10 OAF    CAG    CAH    CAI      180.000    0.000   0
 NBQ      CONST_11 CAG    CAH    CAI    CAJ      180.000    0.000   0
 NBQ      CONST_12 CAH    CAI    CAN    CAO        0.000    0.000   0
 NBQ      CONST_13 CAI    CAN    CAM    CAL        0.000    0.000   0
 NBQ      CONST_14 CAI    CAN    CAO    CAP        0.000    0.000   0
 NBQ      CONST_15 CAN    CAO    CAP    CAG        0.000    0.000   0
 NBQ      CONST_16 CAH    CAI    CAJ    CAK      180.000    0.000   0
 NBQ      CONST_17 CAI    CAJ    CAK    CAL        0.000    0.000   0
 NBQ      CONST_18 CAJ    CAK    CAL    CAM        0.000    0.000   0
 NBQ      CONST_19 CAK    CAL    CAM    CAN        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
 NBQ      chir_01  CA     N      CB     C         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
 NBQ      plan-1    N         0.020
 NBQ      plan-1    CA        0.020
 NBQ      plan-1    HN1       0.020
 NBQ      plan-1    HN2       0.020
 NBQ      plan-2    CQ1       0.020
 NBQ      plan-2    CB        0.020
 NBQ      plan-2    CQ2       0.020
 NBQ      plan-2    CQ6       0.020
 NBQ      plan-2    CQ3       0.020
 NBQ      plan-2    CQ4       0.020
 NBQ      plan-2    CQ5       0.020
 NBQ      plan-2    OQ2       0.020
 NBQ      plan-2    HQ3       0.020
 NBQ      plan-2    OQ4       0.020
 NBQ      plan-2    NQ5       0.020
 NBQ      plan-2    HQ6       0.020
 NBQ      plan-2    HNQ5      0.020
 NBQ      plan-3    NQ5       0.020
 NBQ      plan-3    CQ5       0.020
 NBQ      plan-3    CAD       0.020
 NBQ      plan-3    HNQ5      0.020
 NBQ      plan-4    CAD       0.020
 NBQ      plan-4    NQ5       0.020
 NBQ      plan-4    CAC       0.020
 NBQ      plan-4    CAE       0.020
 NBQ      plan-4    CAB       0.020
 NBQ      plan-4    HAC       0.020
 NBQ      plan-4    HNQ5      0.020
 NBQ      plan-4    HAB       0.020
 NBQ      plan-5    CAB       0.020
 NBQ      plan-5    CAC       0.020
 NBQ      plan-5    OAA       0.020
 NBQ      plan-5    HAB       0.020
 NBQ      plan-5    HAC       0.020
 NBQ      plan-6    CAG       0.020
 NBQ      plan-6    OAF       0.020
 NBQ      plan-6    CAP       0.020
 NBQ      plan-6    CAH       0.020
 NBQ      plan-6    CAO       0.020
 NBQ      plan-6    HAP       0.020
 NBQ      plan-6    CAN       0.020
 NBQ      plan-6    HAO       0.020
 NBQ      plan-6    CAM       0.020
 NBQ      plan-6    CAI       0.020
 NBQ      plan-6    CAJ       0.020
 NBQ      plan-6    CAK       0.020
 NBQ      plan-6    CAL       0.020
 NBQ      plan-6    HAM       0.020
 NBQ      plan-6    HAH       0.020
 NBQ      plan-6    HAJ       0.020
 NBQ      plan-6    HAK       0.020
 NBQ      plan-6    HAL       0.020
 NBQ      plan-7    C         0.020
 NBQ      plan-7    CA        0.020
 NBQ      plan-7    OXT       0.020
 NBQ      plan-7    O         0.020
# ------------------------------------------------------
