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
MBQ      MBQ '2-HYDROXY-5-({1-[(4-METHYLPHENOXY)ME' peptide            49  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBQ
#
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
 MBQ           N      N    NH2       0.000      0.000    0.000    0.000
 MBQ           HN1    H    H         0.000      0.523   -0.794   -0.337
 MBQ           HN2    H    H         0.000      0.470    0.868    0.209
 MBQ           CA     C    CH1       0.000     -1.425   -0.106    0.184
 MBQ           HA     H    H         0.000     -1.636   -0.030    1.260
 MBQ           CB     C    CH2       0.000     -2.159    1.046   -0.528
 MBQ           HB2    H    H         0.000     -2.239    0.778   -1.584
 MBQ           HB3    H    H         0.000     -1.540    1.940   -0.426
 MBQ           CQ1    C    CR6       0.000     -3.521    1.317    0.022
 MBQ           CQ6    C    CR16      0.000     -4.620    0.649   -0.517
 MBQ           HQ6    H    H         0.000     -4.477   -0.057   -1.326
 MBQ           CQ5    C    CR6       0.000     -5.909    0.883   -0.020
 MBQ           CQ4    C    CR6       0.000     -6.077    1.801    1.028
 MBQ           OQ4    O    OH1       0.000     -7.318    2.050    1.532
 MBQ           HQ4    H    H         0.000     -7.499    2.999    1.490
 MBQ           CQ3    C    CR16      0.000     -4.978    2.469    1.567
 MBQ           HQ3    H    H         0.000     -5.117    3.176    2.376
 MBQ           CQ2    C    CR6       0.000     -3.700    2.227    1.064
 MBQ           OQ2    O    OH1       0.000     -2.637    2.889    1.601
 MBQ           HQ2    H    H         0.000     -2.872    3.817    1.741
 MBQ           NQ5    N    NH1       0.000     -7.002    0.207   -0.570
 MBQ           HNQ5   H    H         0.000     -7.773    0.030    0.059
 MBQ           CAD    C    C         0.000     -7.161   -0.245   -1.851
 MBQ           CAC    C    C1        0.000     -6.629    0.296   -2.962
 MBQ           HAC    H    H         0.000     -6.000    1.164   -2.854
 MBQ           CAB    C    C1        0.000     -6.859   -0.234   -4.324
 MBQ           HAB    H    H         0.000     -7.486   -1.100   -4.451
 MBQ           OAA    O    O         0.000     -6.355    0.290   -5.312
 MBQ           CAE    C    CH2       0.000     -8.046   -1.463   -1.989
 MBQ           HAE1   H    H         0.000     -7.478   -2.274   -2.449
 MBQ           HAE2   H    H         0.000     -8.905   -1.219   -2.618
 MBQ           OAF    O    O2        0.000     -8.498   -1.868   -0.703
 MBQ           CAG    C    CR6       0.000     -8.797   -3.196   -0.544
 MBQ           CAH    C    CR16      0.000     -8.632   -3.793    0.701
 MBQ           HAH    H    H         0.000     -8.271   -3.212    1.540
 MBQ           CAI    C    CR16      0.000     -8.934   -5.145    0.862
 MBQ           HAI    H    H         0.000     -8.809   -5.616    1.829
 MBQ           CAJ    C    CR6       0.000     -9.399   -5.891   -0.221
 MBQ           CAK    C    CH3       0.000     -9.721   -7.337   -0.048
 MBQ           HAK1   H    H         0.000    -10.768   -7.452    0.050
 MBQ           HAK2   H    H         0.000     -9.382   -7.874   -0.894
 MBQ           HAK3   H    H         0.000     -9.240   -7.701    0.821
 MBQ           CAL    C    CR16      0.000     -9.561   -5.284   -1.466
 MBQ           HAL    H    H         0.000     -9.922   -5.863   -2.308
 MBQ           CAM    C    CR16      0.000     -9.259   -3.932   -1.629
 MBQ           HAM    H    H         0.000     -9.385   -3.459   -2.594
 MBQ           C      C    C         0.000     -1.943   -1.451   -0.303
 MBQ           OXT    O    OC       -0.500     -2.892   -1.923    0.363
 MBQ           O      O    OC       -0.500     -1.459   -2.050   -1.289
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
 MBQ      N      n/a    CA     START
 MBQ      HN1    N      .      .
 MBQ      HN2    N      .      .
 MBQ      CA     N      C      .
 MBQ      HA     CA     .      .
 MBQ      CB     CA     CQ1    .
 MBQ      HB2    CB     .      .
 MBQ      HB3    CB     .      .
 MBQ      CQ1    CB     CQ6    .
 MBQ      CQ6    CQ1    CQ5    .
 MBQ      HQ6    CQ6    .      .
 MBQ      CQ5    CQ6    NQ5    .
 MBQ      CQ4    CQ5    CQ3    .
 MBQ      OQ4    CQ4    HQ4    .
 MBQ      HQ4    OQ4    .      .
 MBQ      CQ3    CQ4    CQ2    .
 MBQ      HQ3    CQ3    .      .
 MBQ      CQ2    CQ3    OQ2    .
 MBQ      OQ2    CQ2    HQ2    .
 MBQ      HQ2    OQ2    .      .
 MBQ      NQ5    CQ5    CAD    .
 MBQ      HNQ5   NQ5    .      .
 MBQ      CAD    NQ5    CAE    .
 MBQ      CAC    CAD    CAB    .
 MBQ      HAC    CAC    .      .
 MBQ      CAB    CAC    OAA    .
 MBQ      HAB    CAB    .      .
 MBQ      OAA    CAB    .      .
 MBQ      CAE    CAD    OAF    .
 MBQ      HAE1   CAE    .      .
 MBQ      HAE2   CAE    .      .
 MBQ      OAF    CAE    CAG    .
 MBQ      CAG    OAF    CAH    .
 MBQ      CAH    CAG    CAI    .
 MBQ      HAH    CAH    .      .
 MBQ      CAI    CAH    CAJ    .
 MBQ      HAI    CAI    .      .
 MBQ      CAJ    CAI    CAL    .
 MBQ      CAK    CAJ    HAK3   .
 MBQ      HAK1   CAK    .      .
 MBQ      HAK2   CAK    .      .
 MBQ      HAK3   CAK    .      .
 MBQ      CAL    CAJ    CAM    .
 MBQ      HAL    CAL    .      .
 MBQ      CAM    CAL    HAM    .
 MBQ      HAM    CAM    .      .
 MBQ      C      CA     .      END
 MBQ      OXT    C      .      .
 MBQ      O      C      .      .
 MBQ      CQ1    CQ2    .    ADD
 MBQ      CAG    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
 MBQ      CA     N         single      1.450    0.020
 MBQ      CB     CA        single      1.524    0.020
 MBQ      C      CA        single      1.500    0.020
 MBQ      HA     CA        single      1.099    0.020
 MBQ      CQ1    CB        single      1.511    0.020
 MBQ      HB2    CB        single      1.092    0.020
 MBQ      HB3    CB        single      1.092    0.020
 MBQ      CQ1    CQ2       double      1.487    0.020
 MBQ      CQ6    CQ1       single      1.390    0.020
 MBQ      OQ2    CQ2       single      1.362    0.020
 MBQ      CQ2    CQ3       single      1.390    0.020
 MBQ      HQ2    OQ2       single      0.967    0.020
 MBQ      CQ3    CQ4       double      1.390    0.020
 MBQ      HQ3    CQ3       single      1.083    0.020
 MBQ      OQ4    CQ4       single      1.362    0.020
 MBQ      CQ4    CQ5       single      1.487    0.020
 MBQ      HQ4    OQ4       single      0.967    0.020
 MBQ      CQ5    CQ6       double      1.390    0.020
 MBQ      NQ5    CQ5       single      1.350    0.020
 MBQ      HQ6    CQ6       single      1.083    0.020
 MBQ      CAD    NQ5       single      1.330    0.020
 MBQ      CAC    CAD       double      1.340    0.020
 MBQ      CAE    CAD       single      1.510    0.020
 MBQ      CAB    CAC       single      1.460    0.020
 MBQ      HAC    CAC       single      1.077    0.020
 MBQ      OAA    CAB       double      1.220    0.020
 MBQ      HAB    CAB       single      1.077    0.020
 MBQ      OAF    CAE       single      1.426    0.020
 MBQ      HAE1   CAE       single      1.092    0.020
 MBQ      HAE2   CAE       single      1.092    0.020
 MBQ      CAG    OAF       single      1.370    0.020
 MBQ      CAG    CAM       double      1.390    0.020
 MBQ      CAH    CAG       single      1.390    0.020
 MBQ      CAM    CAL       single      1.390    0.020
 MBQ      HAM    CAM       single      1.083    0.020
 MBQ      CAL    CAJ       double      1.390    0.020
 MBQ      HAL    CAL       single      1.083    0.020
 MBQ      CAK    CAJ       single      1.506    0.020
 MBQ      CAJ    CAI       single      1.390    0.020
 MBQ      HAK3   CAK       single      1.059    0.020
 MBQ      HAK2   CAK       single      1.059    0.020
 MBQ      HAK1   CAK       single      1.059    0.020
 MBQ      CAI    CAH       double      1.390    0.020
 MBQ      HAI    CAI       single      1.083    0.020
 MBQ      HAH    CAH       single      1.083    0.020
 MBQ      OXT    C         deloc       1.250    0.020
 MBQ      O      C         deloc       1.250    0.020
 MBQ      HN1    N         single      1.010    0.020
 MBQ      HN2    N         single      1.010    0.020
 MBQ      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
 MBQ      HN1    N      HN2     120.000    3.000
 MBQ      HN1    N      CA      120.000    3.000
 MBQ      HN2    N      CA      120.000    3.000
 MBQ      N      CA     HA      109.470    3.000
 MBQ      N      CA     CB      109.470    3.000
 MBQ      N      CA     C       109.470    3.000
 MBQ      HA     CA     CB      108.340    3.000
 MBQ      HA     CA     C       108.810    3.000
 MBQ      CB     CA     C       109.470    3.000
 MBQ      CA     CB     HB2     109.470    3.000
 MBQ      CA     CB     HB3     109.470    3.000
 MBQ      CA     CB     CQ1     109.470    3.000
 MBQ      HB2    CB     HB3     107.900    3.000
 MBQ      HB2    CB     CQ1     109.470    3.000
 MBQ      HB3    CB     CQ1     109.470    3.000
 MBQ      CB     CQ1    CQ6     120.000    3.000
 MBQ      CB     CQ1    CQ2     120.000    3.000
 MBQ      CQ6    CQ1    CQ2     120.000    3.000
 MBQ      CQ1    CQ6    HQ6     120.000    3.000
 MBQ      CQ1    CQ6    CQ5     120.000    3.000
 MBQ      HQ6    CQ6    CQ5     120.000    3.000
 MBQ      CQ6    CQ5    CQ4     120.000    3.000
 MBQ      CQ6    CQ5    NQ5     120.000    3.000
 MBQ      CQ4    CQ5    NQ5     120.000    3.000
 MBQ      CQ5    CQ4    OQ4     120.000    3.000
 MBQ      CQ5    CQ4    CQ3     120.000    3.000
 MBQ      OQ4    CQ4    CQ3     120.000    3.000
 MBQ      CQ4    OQ4    HQ4     109.470    3.000
 MBQ      CQ4    CQ3    HQ3     120.000    3.000
 MBQ      CQ4    CQ3    CQ2     120.000    3.000
 MBQ      HQ3    CQ3    CQ2     120.000    3.000
 MBQ      CQ3    CQ2    OQ2     120.000    3.000
 MBQ      CQ3    CQ2    CQ1     120.000    3.000
 MBQ      OQ2    CQ2    CQ1     120.000    3.000
 MBQ      CQ2    OQ2    HQ2     109.470    3.000
 MBQ      CQ5    NQ5    HNQ5    120.000    3.000
 MBQ      CQ5    NQ5    CAD     120.000    3.000
 MBQ      HNQ5   NQ5    CAD     120.000    3.000
 MBQ      NQ5    CAD    CAC     120.000    3.000
 MBQ      NQ5    CAD    CAE     116.500    3.000
 MBQ      CAC    CAD    CAE     120.000    3.000
 MBQ      CAD    CAC    HAC     120.000    3.000
 MBQ      CAD    CAC    CAB     120.000    3.000
 MBQ      HAC    CAC    CAB     120.000    3.000
 MBQ      CAC    CAB    HAB     120.000    3.000
 MBQ      CAC    CAB    OAA     120.000    3.000
 MBQ      HAB    CAB    OAA     123.000    3.000
 MBQ      CAD    CAE    HAE1    109.470    3.000
 MBQ      CAD    CAE    HAE2    109.470    3.000
 MBQ      CAD    CAE    OAF     109.470    3.000
 MBQ      HAE1   CAE    HAE2    107.900    3.000
 MBQ      HAE1   CAE    OAF     109.470    3.000
 MBQ      HAE2   CAE    OAF     109.470    3.000
 MBQ      CAE    OAF    CAG     120.000    3.000
 MBQ      OAF    CAG    CAH     120.000    3.000
 MBQ      OAF    CAG    CAM     120.000    3.000
 MBQ      CAH    CAG    CAM     120.000    3.000
 MBQ      CAG    CAH    HAH     120.000    3.000
 MBQ      CAG    CAH    CAI     120.000    3.000
 MBQ      HAH    CAH    CAI     120.000    3.000
 MBQ      CAH    CAI    HAI     120.000    3.000
 MBQ      CAH    CAI    CAJ     120.000    3.000
 MBQ      HAI    CAI    CAJ     120.000    3.000
 MBQ      CAI    CAJ    CAK     120.000    3.000
 MBQ      CAI    CAJ    CAL     120.000    3.000
 MBQ      CAK    CAJ    CAL     120.000    3.000
 MBQ      CAJ    CAK    HAK1    109.470    3.000
 MBQ      CAJ    CAK    HAK2    109.470    3.000
 MBQ      CAJ    CAK    HAK3    109.470    3.000
 MBQ      HAK1   CAK    HAK2    109.470    3.000
 MBQ      HAK1   CAK    HAK3    109.470    3.000
 MBQ      HAK2   CAK    HAK3    109.470    3.000
 MBQ      CAJ    CAL    HAL     120.000    3.000
 MBQ      CAJ    CAL    CAM     120.000    3.000
 MBQ      HAL    CAL    CAM     120.000    3.000
 MBQ      CAL    CAM    HAM     120.000    3.000
 MBQ      CAL    CAM    CAG     120.000    3.000
 MBQ      HAM    CAM    CAG     120.000    3.000
 MBQ      CA     C      OXT     118.500    3.000
 MBQ      CA     C      O       118.500    3.000
 MBQ      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
 MBQ      var_1    HN2    N      CA     C        175.000   20.000   1
 MBQ      var_2    N      CA     CB     CQ1     -157.807   20.000   3
 MBQ      var_3    CA     CB     CQ1    CQ6      -90.000   20.000   2
 MBQ      CONST_1  CB     CQ1    CQ2    CQ3      180.000    0.000   0
 MBQ      CONST_2  CB     CQ1    CQ6    CQ5      180.000    0.000   0
 MBQ      CONST_3  CQ1    CQ6    CQ5    NQ5      180.000    0.000   0
 MBQ      CONST_4  CQ6    CQ5    CQ4    CQ3        0.000    0.000   0
 MBQ      var_4    CQ5    CQ4    OQ4    HQ4     -124.729   20.000   1
 MBQ      CONST_5  CQ5    CQ4    CQ3    CQ2        0.000    0.000   0
 MBQ      CONST_6  CQ4    CQ3    CQ2    OQ2      180.000    0.000   0
 MBQ      var_5    CQ3    CQ2    OQ2    HQ2      -42.784   20.000   1
 MBQ      var_6    CQ6    CQ5    NQ5    CAD      -29.991   20.000   1
 MBQ      CONST_7  CQ5    NQ5    CAD    CAE      180.000    0.000   0
 MBQ      CONST_8  NQ5    CAD    CAC    CAB     -179.010    0.000   0
 MBQ      var_7    CAD    CAC    CAB    OAA     -179.969   20.000   1
 MBQ      var_8    NQ5    CAD    CAE    OAF       -0.903   20.000   3
 MBQ      var_9    CAD    CAE    OAF    CAG     -152.648   20.000   1
 MBQ      var_10   CAE    OAF    CAG    CAH      149.942   20.000   1
 MBQ      CONST_9  OAF    CAG    CAM    CAL      180.000    0.000   0
 MBQ      CONST_10 OAF    CAG    CAH    CAI      180.000    0.000   0
 MBQ      CONST_11 CAG    CAH    CAI    CAJ        0.000    0.000   0
 MBQ      CONST_12 CAH    CAI    CAJ    CAL        0.000    0.000   0
 MBQ      var_11   CAI    CAJ    CAK    HAK3     -19.383   20.000   1
 MBQ      CONST_13 CAI    CAJ    CAL    CAM        0.000    0.000   0
 MBQ      CONST_14 CAJ    CAL    CAM    CAG        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
 MBQ      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
 MBQ      plan-1    N         0.020
 MBQ      plan-1    CA        0.020
 MBQ      plan-1    HN1       0.020
 MBQ      plan-1    HN2       0.020
 MBQ      plan-2    CQ1       0.020
 MBQ      plan-2    CB        0.020
 MBQ      plan-2    CQ2       0.020
 MBQ      plan-2    CQ6       0.020
 MBQ      plan-2    CQ3       0.020
 MBQ      plan-2    CQ4       0.020
 MBQ      plan-2    CQ5       0.020
 MBQ      plan-2    OQ2       0.020
 MBQ      plan-2    HQ3       0.020
 MBQ      plan-2    OQ4       0.020
 MBQ      plan-2    NQ5       0.020
 MBQ      plan-2    HQ6       0.020
 MBQ      plan-2    HNQ5      0.020
 MBQ      plan-3    NQ5       0.020
 MBQ      plan-3    CQ5       0.020
 MBQ      plan-3    CAD       0.020
 MBQ      plan-3    HNQ5      0.020
 MBQ      plan-4    CAD       0.020
 MBQ      plan-4    NQ5       0.020
 MBQ      plan-4    CAC       0.020
 MBQ      plan-4    CAE       0.020
 MBQ      plan-4    CAB       0.020
 MBQ      plan-4    HAC       0.020
 MBQ      plan-4    HNQ5      0.020
 MBQ      plan-4    HAB       0.020
 MBQ      plan-5    CAB       0.020
 MBQ      plan-5    CAC       0.020
 MBQ      plan-5    OAA       0.020
 MBQ      plan-5    HAB       0.020
 MBQ      plan-5    HAC       0.020
 MBQ      plan-6    CAG       0.020
 MBQ      plan-6    OAF       0.020
 MBQ      plan-6    CAM       0.020
 MBQ      plan-6    CAH       0.020
 MBQ      plan-6    CAL       0.020
 MBQ      plan-6    CAJ       0.020
 MBQ      plan-6    CAI       0.020
 MBQ      plan-6    HAM       0.020
 MBQ      plan-6    HAL       0.020
 MBQ      plan-6    CAK       0.020
 MBQ      plan-6    HAI       0.020
 MBQ      plan-6    HAH       0.020
 MBQ      plan-7    C         0.020
 MBQ      plan-7    CA        0.020
 MBQ      plan-7    OXT       0.020
 MBQ      plan-7    O         0.020
# ------------------------------------------------------
