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
YTT      YTT '(3S,6S)-3,6-bis(4-hydroxybenzyl)pipe' non-polymer        42  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YTT
#
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
 YTT           OA     O    O         0.000      0.000    0.000    0.000
 YTT           CA     C    C         0.000     -1.071   -0.561    0.085
 YTT           CAA    C    CH1       0.000     -2.161   -0.172   -0.866
 YTT           HAA    H    H         0.000     -1.727   -0.010   -1.863
 YTT           CBA    C    CH2       0.000     -2.806    1.128   -0.382
 YTT           HBA    H    H         0.000     -2.032    1.883   -0.228
 YTT           HBAA   H    H         0.000     -3.328    0.947    0.559
 YTT           CGA    C    CR6       0.000     -3.787    1.617   -1.417
 YTT           CD1    C    CR16      0.000     -3.365    2.475   -2.416
 YTT           HD1    H    H         0.000     -2.332    2.798   -2.452
 YTT           CE1    C    CR16      0.000     -4.262    2.920   -3.369
 YTT           HE1    H    H         0.000     -3.929    3.584   -4.157
 YTT           CZA    C    CR6       0.000     -5.587    2.516   -3.315
 YTT           OHA    O    OH1       0.000     -6.471    2.956   -4.248
 YTT           HOHA   H    H         0.000     -6.878    3.778   -3.942
 YTT           CE2    C    CR16      0.000     -6.009    1.659   -2.308
 YTT           HE2    H    H         0.000     -7.043    1.340   -2.265
 YTT           CD2    C    CR16      0.000     -5.108    1.213   -1.361
 YTT           HD2    H    H         0.000     -5.436    0.546   -0.574
 YTT           NA     N    NH1       0.000     -3.183   -1.207   -0.954
 YTT           HNA    H    H         0.000     -3.799   -1.211   -1.755
 YTT           CB     C    C         0.000     -3.341   -2.151   -0.021
 YTT           OB     O    O         0.000     -4.218   -2.976   -0.171
 YTT           NB     N    NH1       0.000     -1.230   -1.505    1.018
 YTT           HNB    H    H         0.000     -0.450   -1.722    1.623
 YTT           CAB    C    CH1       0.000     -2.477   -2.236    1.201
 YTT           HAB    H    H         0.000     -2.249   -3.291    1.408
 YTT           CBB    C    CH2       0.000     -3.233   -1.644    2.392
 YTT           HBB    H    H         0.000     -4.195   -2.149    2.498
 YTT           HBBA   H    H         0.000     -3.399   -0.578    2.224
 YTT           CGB    C    CR6       0.000     -2.421   -1.836    3.648
 YTT           CD4    C    CR16      0.000     -2.589   -2.976    4.410
 YTT           HD4    H    H         0.000     -3.306   -3.729    4.107
 YTT           CE4    C    CR16      0.000     -1.842   -3.157    5.559
 YTT           HE4    H    H         0.000     -1.968   -4.054    6.151
 YTT           CZB    C    CR6       0.000     -0.931   -2.187    5.952
 YTT           OHB    O    OH1       0.000     -0.200   -2.360    7.084
 YTT           HOHB   H    H         0.000     -0.678   -1.986    7.836
 YTT           CE3    C    CR16      0.000     -0.769   -1.041    5.188
 YTT           HE3    H    H         0.000     -0.059   -0.282    5.493
 YTT           CD3    C    CR16      0.000     -1.515   -0.867    4.038
 YTT           HD3    H    H         0.000     -1.389    0.028    3.442
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
 YTT      OA     n/a    CA     START
 YTT      CA     OA     NB     .
 YTT      CAA    CA     NA     .
 YTT      HAA    CAA    .      .
 YTT      CBA    CAA    CGA    .
 YTT      HBA    CBA    .      .
 YTT      HBAA   CBA    .      .
 YTT      CGA    CBA    CD1    .
 YTT      CD1    CGA    CE1    .
 YTT      HD1    CD1    .      .
 YTT      CE1    CD1    CZA    .
 YTT      HE1    CE1    .      .
 YTT      CZA    CE1    CE2    .
 YTT      OHA    CZA    HOHA   .
 YTT      HOHA   OHA    .      .
 YTT      CE2    CZA    CD2    .
 YTT      HE2    CE2    .      .
 YTT      CD2    CE2    HD2    .
 YTT      HD2    CD2    .      .
 YTT      NA     CAA    CB     .
 YTT      HNA    NA     .      .
 YTT      CB     NA     OB     .
 YTT      OB     CB     .      .
 YTT      NB     CA     CAB    .
 YTT      HNB    NB     .      .
 YTT      CAB    NB     CBB    .
 YTT      HAB    CAB    .      .
 YTT      CBB    CAB    CGB    .
 YTT      HBB    CBB    .      .
 YTT      HBBA   CBB    .      .
 YTT      CGB    CBB    CD4    .
 YTT      CD4    CGB    CE4    .
 YTT      HD4    CD4    .      .
 YTT      CE4    CD4    CZB    .
 YTT      HE4    CE4    .      .
 YTT      CZB    CE4    CE3    .
 YTT      OHB    CZB    HOHB   .
 YTT      HOHB   OHB    .      .
 YTT      CE3    CZB    CD3    .
 YTT      HE3    CE3    .      .
 YTT      CD3    CE3    HD3    .
 YTT      HD3    CD3    .      END
 YTT      CB     CAB    .    ADD
 YTT      CGB    CD3    .    ADD
 YTT      CGA    CD2    .    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
 YTT      OB     CB        double      1.220    0.020
 YTT      CB     CAB       single      1.500    0.020
 YTT      CB     NA        single      1.330    0.020
 YTT      CBB    CAB       single      1.524    0.020
 YTT      CAB    NB        single      1.450    0.020
 YTT      CGB    CBB       single      1.511    0.020
 YTT      CGB    CD3       double      1.390    0.020
 YTT      CD4    CGB       single      1.390    0.020
 YTT      CD3    CE3       single      1.390    0.020
 YTT      CE3    CZB       double      1.390    0.020
 YTT      OHB    CZB       single      1.362    0.020
 YTT      CZB    CE4       single      1.390    0.020
 YTT      CE4    CD4       double      1.390    0.020
 YTT      NB     CA        single      1.330    0.020
 YTT      NA     CAA       single      1.450    0.020
 YTT      CAA    CA        single      1.500    0.020
 YTT      CBA    CAA       single      1.524    0.020
 YTT      CA     OA        double      1.220    0.020
 YTT      CGA    CBA       single      1.511    0.020
 YTT      CGA    CD2       double      1.390    0.020
 YTT      CD1    CGA       single      1.390    0.020
 YTT      CD2    CE2       single      1.390    0.020
 YTT      CE2    CZA       double      1.390    0.020
 YTT      OHA    CZA       single      1.362    0.020
 YTT      CZA    CE1       single      1.390    0.020
 YTT      CE1    CD1       double      1.390    0.020
 YTT      HAB    CAB       single      1.099    0.020
 YTT      HBB    CBB       single      1.092    0.020
 YTT      HBBA   CBB       single      1.092    0.020
 YTT      HD3    CD3       single      1.083    0.020
 YTT      HE3    CE3       single      1.083    0.020
 YTT      HOHB   OHB       single      0.967    0.020
 YTT      HE4    CE4       single      1.083    0.020
 YTT      HD4    CD4       single      1.083    0.020
 YTT      HNB    NB        single      1.010    0.020
 YTT      HNA    NA        single      1.010    0.020
 YTT      HAA    CAA       single      1.099    0.020
 YTT      HBA    CBA       single      1.092    0.020
 YTT      HBAA   CBA       single      1.092    0.020
 YTT      HD2    CD2       single      1.083    0.020
 YTT      HE2    CE2       single      1.083    0.020
 YTT      HOHA   OHA       single      0.967    0.020
 YTT      HE1    CE1       single      1.083    0.020
 YTT      HD1    CD1       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
 YTT      OA     CA     CAA     120.500    3.000
 YTT      OA     CA     NB      123.000    3.000
 YTT      CAA    CA     NB      116.500    3.000
 YTT      CA     CAA    HAA     108.810    3.000
 YTT      CA     CAA    CBA     109.470    3.000
 YTT      CA     CAA    NA      111.600    3.000
 YTT      HAA    CAA    CBA     108.340    3.000
 YTT      HAA    CAA    NA      108.550    3.000
 YTT      CBA    CAA    NA      110.000    3.000
 YTT      CAA    CBA    HBA     109.470    3.000
 YTT      CAA    CBA    HBAA    109.470    3.000
 YTT      CAA    CBA    CGA     109.470    3.000
 YTT      HBA    CBA    HBAA    107.900    3.000
 YTT      HBA    CBA    CGA     109.470    3.000
 YTT      HBAA   CBA    CGA     109.470    3.000
 YTT      CBA    CGA    CD1     120.000    3.000
 YTT      CBA    CGA    CD2     120.000    3.000
 YTT      CD1    CGA    CD2     120.000    3.000
 YTT      CGA    CD1    HD1     120.000    3.000
 YTT      CGA    CD1    CE1     120.000    3.000
 YTT      HD1    CD1    CE1     120.000    3.000
 YTT      CD1    CE1    HE1     120.000    3.000
 YTT      CD1    CE1    CZA     120.000    3.000
 YTT      HE1    CE1    CZA     120.000    3.000
 YTT      CE1    CZA    OHA     120.000    3.000
 YTT      CE1    CZA    CE2     120.000    3.000
 YTT      OHA    CZA    CE2     120.000    3.000
 YTT      CZA    OHA    HOHA    109.470    3.000
 YTT      CZA    CE2    HE2     120.000    3.000
 YTT      CZA    CE2    CD2     120.000    3.000
 YTT      HE2    CE2    CD2     120.000    3.000
 YTT      CE2    CD2    HD2     120.000    3.000
 YTT      CE2    CD2    CGA     120.000    3.000
 YTT      HD2    CD2    CGA     120.000    3.000
 YTT      CAA    NA     HNA     118.500    3.000
 YTT      CAA    NA     CB      121.500    3.000
 YTT      HNA    NA     CB      120.000    3.000
 YTT      NA     CB     OB      123.000    3.000
 YTT      NA     CB     CAB     116.500    3.000
 YTT      OB     CB     CAB     120.500    3.000
 YTT      CA     NB     HNB     120.000    3.000
 YTT      CA     NB     CAB     121.500    3.000
 YTT      HNB    NB     CAB     118.500    3.000
 YTT      NB     CAB    HAB     108.550    3.000
 YTT      NB     CAB    CBB     110.000    3.000
 YTT      NB     CAB    CB      111.600    3.000
 YTT      HAB    CAB    CBB     108.340    3.000
 YTT      HAB    CAB    CB      108.810    3.000
 YTT      CBB    CAB    CB      109.470    3.000
 YTT      CAB    CBB    HBB     109.470    3.000
 YTT      CAB    CBB    HBBA    109.470    3.000
 YTT      CAB    CBB    CGB     109.470    3.000
 YTT      HBB    CBB    HBBA    107.900    3.000
 YTT      HBB    CBB    CGB     109.470    3.000
 YTT      HBBA   CBB    CGB     109.470    3.000
 YTT      CBB    CGB    CD4     120.000    3.000
 YTT      CBB    CGB    CD3     120.000    3.000
 YTT      CD4    CGB    CD3     120.000    3.000
 YTT      CGB    CD4    HD4     120.000    3.000
 YTT      CGB    CD4    CE4     120.000    3.000
 YTT      HD4    CD4    CE4     120.000    3.000
 YTT      CD4    CE4    HE4     120.000    3.000
 YTT      CD4    CE4    CZB     120.000    3.000
 YTT      HE4    CE4    CZB     120.000    3.000
 YTT      CE4    CZB    OHB     120.000    3.000
 YTT      CE4    CZB    CE3     120.000    3.000
 YTT      OHB    CZB    CE3     120.000    3.000
 YTT      CZB    OHB    HOHB    109.470    3.000
 YTT      CZB    CE3    HE3     120.000    3.000
 YTT      CZB    CE3    CD3     120.000    3.000
 YTT      HE3    CE3    CD3     120.000    3.000
 YTT      CE3    CD3    HD3     120.000    3.000
 YTT      CE3    CD3    CGB     120.000    3.000
 YTT      HD3    CD3    CGB     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
 YTT      var_1    OA     CA     CAA    NA       150.000   20.000   3
 YTT      var_2    CA     CAA    CBA    CGA      173.171   20.000   3
 YTT      var_3    CAA    CBA    CGA    CD1      -90.305   20.000   2
 YTT      CONST_1  CBA    CGA    CD2    CE2      180.000    0.000   0
 YTT      CONST_2  CBA    CGA    CD1    CE1      180.000    0.000   0
 YTT      CONST_3  CGA    CD1    CE1    CZA        0.000    0.000   0
 YTT      CONST_4  CD1    CE1    CZA    CE2        0.000    0.000   0
 YTT      var_4    CE1    CZA    OHA    HOHA     -90.010   20.000   1
 YTT      CONST_5  CE1    CZA    CE2    CD2        0.000    0.000   0
 YTT      CONST_6  CZA    CE2    CD2    CGA        0.000    0.000   0
 YTT      var_5    CA     CAA    NA     CB        30.000   20.000   3
 YTT      CONST_7  CAA    NA     CB     OB       180.000    0.000   0
 YTT      var_6    NA     CB     CAB    NB       -30.000   20.000   3
 YTT      CONST_8  OA     CA     NB     CAB      180.000    0.000   0
 YTT      var_7    CA     NB     CAB    CBB      -90.000   20.000   3
 YTT      var_8    NB     CAB    CBB    CGB      -63.227   20.000   3
 YTT      var_9    CAB    CBB    CGB    CD4      -90.265   20.000   2
 YTT      CONST_9  CBB    CGB    CD3    CE3      180.000    0.000   0
 YTT      CONST_10 CBB    CGB    CD4    CE4      180.000    0.000   0
 YTT      CONST_11 CGB    CD4    CE4    CZB        0.000    0.000   0
 YTT      CONST_12 CD4    CE4    CZB    CE3        0.000    0.000   0
 YTT      var_10   CE4    CZB    OHB    HOHB     -90.012   20.000   1
 YTT      CONST_13 CE4    CZB    CE3    CD3        0.000    0.000   0
 YTT      CONST_14 CZB    CE3    CD3    CGB        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
 YTT      chir_01  CAB    CB     CBB    NB        positiv
 YTT      chir_02  CAA    NA     CA     CBA       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
 YTT      plan-1    CB        0.020
 YTT      plan-1    OB        0.020
 YTT      plan-1    CAB       0.020
 YTT      plan-1    NA        0.020
 YTT      plan-1    HNA       0.020
 YTT      plan-2    CGB       0.020
 YTT      plan-2    CBB       0.020
 YTT      plan-2    CD3       0.020
 YTT      plan-2    CD4       0.020
 YTT      plan-2    CE3       0.020
 YTT      plan-2    CZB       0.020
 YTT      plan-2    CE4       0.020
 YTT      plan-2    HD3       0.020
 YTT      plan-2    HE3       0.020
 YTT      plan-2    OHB       0.020
 YTT      plan-2    HE4       0.020
 YTT      plan-2    HD4       0.020
 YTT      plan-3    NB        0.020
 YTT      plan-3    CAB       0.020
 YTT      plan-3    CA        0.020
 YTT      plan-3    HNB       0.020
 YTT      plan-4    NA        0.020
 YTT      plan-4    CB        0.020
 YTT      plan-4    CAA       0.020
 YTT      plan-4    HNA       0.020
 YTT      plan-5    CA        0.020
 YTT      plan-5    NB        0.020
 YTT      plan-5    CAA       0.020
 YTT      plan-5    OA        0.020
 YTT      plan-5    HNB       0.020
 YTT      plan-6    CGA       0.020
 YTT      plan-6    CBA       0.020
 YTT      plan-6    CD2       0.020
 YTT      plan-6    CD1       0.020
 YTT      plan-6    CE2       0.020
 YTT      plan-6    CZA       0.020
 YTT      plan-6    CE1       0.020
 YTT      plan-6    HD2       0.020
 YTT      plan-6    HE2       0.020
 YTT      plan-6    OHA       0.020
 YTT      plan-6    HE1       0.020
 YTT      plan-6    HD1       0.020
# ------------------------------------------------------
