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
PYH      PYH 'N~6~-{[(2R,3R)-3-METHYL-3,4-DIHYDRO-' non-polymer        38  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYH
#
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
 PYH           O      O    OC       -0.500      0.000    0.000    0.000
 PYH           C      C    C         0.000     -0.626    1.083    0.000
 PYH           OXT    O    OC       -0.500     -0.231    2.096    0.619
 PYH           CA     C    CH1       0.000     -1.959    1.322   -0.684
 PYH           HA     H    H         0.000     -2.050    2.388   -0.936
 PYH           N      N    NH2       0.000     -1.941    0.548   -1.897
 PYH           HN2    H    H         0.000     -2.508   -0.282   -1.970
 PYH           H      H    H         0.000     -1.362    0.840   -2.669
 PYH           CB     C    CH2       0.000     -3.107    0.925    0.246
 PYH           HB1    H    H         0.000     -2.987    1.507    1.162
 PYH           HB2    H    H         0.000     -2.979   -0.136    0.471
 PYH           CG     C    CH2       0.000     -4.509    1.161   -0.331
 PYH           HG1    H    H         0.000     -4.600    0.551   -1.232
 PYH           HG2    H    H         0.000     -4.580    2.217   -0.599
 PYH           CD     C    CH2       0.000     -5.633    0.804    0.646
 PYH           HD1    H    H         0.000     -5.527    1.447    1.522
 PYH           HD2    H    H         0.000     -5.496   -0.238    0.942
 PYH           CE     C    CH2       0.000     -7.029    0.985    0.043
 PYH           HE1    H    H         0.000     -7.159    2.041   -0.204
 PYH           HE2    H    H         0.000     -7.765    0.696    0.795
 PYH           NZ     N    NH1       0.000     -7.213    0.178   -1.156
 PYH           HZ     H    H         0.000     -6.972    0.578   -2.052
 PYH           CAO    C    C         0.000     -7.701   -1.108   -1.118
 PYH           OAD    O    O         0.000     -8.038   -1.737   -0.122
 PYH           CAR    C    CH1       0.000     -7.810   -1.748   -2.466
 PYH           HAR    H    H         0.000     -8.471   -1.157   -3.116
 PYH           CAP    C    CH1       0.000     -6.447   -1.939   -3.134
 PYH           HAP    H    H         0.000     -5.727   -1.205   -2.745
 PYH           CAA    C    CH3       0.000     -6.552   -1.824   -4.655
 PYH           HAA3   H    H         0.000     -6.696   -0.810   -4.924
 PYH           HAA2   H    H         0.000     -5.660   -2.184   -5.099
 PYH           HAA1   H    H         0.000     -7.373   -2.399   -4.997
 PYH           NAL    N    N         0.000     -8.374   -3.094   -2.251
 PYH           CAF    C    C1        0.000     -7.388   -3.918   -2.398
 PYH           HAF    H    H         0.000     -7.529   -4.981   -2.300
 PYH           CAJ    C    CH2       0.000     -6.048   -3.342   -2.709
 PYH           HAJ2   H    H         0.000     -5.535   -3.841   -3.534
 PYH           HAJ1   H    H         0.000     -5.381   -3.288   -1.847
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
 PYH      O      n/a    C      START
 PYH      C      O      CA     .
 PYH      OXT    C      .      .
 PYH      CA     C      CB     .
 PYH      HA     CA     .      .
 PYH      N      CA     H      .
 PYH      HN2    N      .      .
 PYH      H      N      .      .
 PYH      CB     CA     CG     .
 PYH      HB1    CB     .      .
 PYH      HB2    CB     .      .
 PYH      CG     CB     CD     .
 PYH      HG1    CG     .      .
 PYH      HG2    CG     .      .
 PYH      CD     CG     CE     .
 PYH      HD1    CD     .      .
 PYH      HD2    CD     .      .
 PYH      CE     CD     NZ     .
 PYH      HE1    CE     .      .
 PYH      HE2    CE     .      .
 PYH      NZ     CE     CAO    .
 PYH      HZ     NZ     .      .
 PYH      CAO    NZ     CAR    .
 PYH      OAD    CAO    .      .
 PYH      CAR    CAO    NAL    .
 PYH      HAR    CAR    .      .
 PYH      CAP    CAR    CAA    .
 PYH      HAP    CAP    .      .
 PYH      CAA    CAP    HAA1   .
 PYH      HAA3   CAA    .      .
 PYH      HAA2   CAA    .      .
 PYH      HAA1   CAA    .      .
 PYH      NAL    CAR    CAF    .
 PYH      CAF    NAL    CAJ    .
 PYH      HAF    CAF    .      .
 PYH      CAJ    CAF    HAJ1   .
 PYH      HAJ2   CAJ    .      .
 PYH      HAJ1   CAJ    .      END
 PYH      CAP    CAJ    .    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
 PYH      CAA    CAP       single      1.524    0.020
 PYH      HAA1   CAA       single      1.059    0.020
 PYH      HAA2   CAA       single      1.059    0.020
 PYH      HAA3   CAA       single      1.059    0.020
 PYH      CAP    CAJ       single      1.524    0.020
 PYH      CAP    CAR       single      1.524    0.020
 PYH      HAP    CAP       single      1.099    0.020
 PYH      CAJ    CAF       single      1.510    0.020
 PYH      HAJ1   CAJ       single      1.092    0.020
 PYH      HAJ2   CAJ       single      1.092    0.020
 PYH      CAF    NAL       double      1.260    0.020
 PYH      HAF    CAF       single      1.077    0.020
 PYH      NAL    CAR       single      1.455    0.020
 PYH      CAR    CAO       single      1.500    0.020
 PYH      HAR    CAR       single      1.099    0.020
 PYH      CAO    NZ        single      1.330    0.020
 PYH      OAD    CAO       double      1.220    0.020
 PYH      NZ     CE        single      1.450    0.020
 PYH      HZ     NZ        single      1.010    0.020
 PYH      CE     CD        single      1.524    0.020
 PYH      HE1    CE        single      1.092    0.020
 PYH      HE2    CE        single      1.092    0.020
 PYH      CD     CG        single      1.524    0.020
 PYH      HD1    CD        single      1.092    0.020
 PYH      HD2    CD        single      1.092    0.020
 PYH      CG     CB        single      1.524    0.020
 PYH      HG1    CG        single      1.092    0.020
 PYH      HG2    CG        single      1.092    0.020
 PYH      CB     CA        single      1.524    0.020
 PYH      HB1    CB        single      1.092    0.020
 PYH      HB2    CB        single      1.092    0.020
 PYH      CA     C         single      1.500    0.020
 PYH      HA     CA        single      1.099    0.020
 PYH      N      CA        single      1.450    0.020
 PYH      OXT    C         deloc       1.250    0.020
 PYH      C      O         deloc       1.250    0.020
 PYH      H      N         single      1.010    0.020
 PYH      HN2    N         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
 PYH      O      C      OXT     123.000    3.000
 PYH      O      C      CA      118.500    3.000
 PYH      OXT    C      CA      118.500    3.000
 PYH      C      CA     HA      108.810    3.000
 PYH      C      CA     N       109.470    3.000
 PYH      C      CA     CB      109.470    3.000
 PYH      HA     CA     N       109.470    3.000
 PYH      HA     CA     CB      108.340    3.000
 PYH      N      CA     CB      109.470    3.000
 PYH      CA     N      HN2     120.000    3.000
 PYH      CA     N      H       120.000    3.000
 PYH      HN2    N      H       120.000    3.000
 PYH      CA     CB     HB1     109.470    3.000
 PYH      CA     CB     HB2     109.470    3.000
 PYH      CA     CB     CG      111.000    3.000
 PYH      HB1    CB     HB2     107.900    3.000
 PYH      HB1    CB     CG      109.470    3.000
 PYH      HB2    CB     CG      109.470    3.000
 PYH      CB     CG     HG1     109.470    3.000
 PYH      CB     CG     HG2     109.470    3.000
 PYH      CB     CG     CD      111.000    3.000
 PYH      HG1    CG     HG2     107.900    3.000
 PYH      HG1    CG     CD      109.470    3.000
 PYH      HG2    CG     CD      109.470    3.000
 PYH      CG     CD     HD1     109.470    3.000
 PYH      CG     CD     HD2     109.470    3.000
 PYH      CG     CD     CE      111.000    3.000
 PYH      HD1    CD     HD2     107.900    3.000
 PYH      HD1    CD     CE      109.470    3.000
 PYH      HD2    CD     CE      109.470    3.000
 PYH      CD     CE     HE1     109.470    3.000
 PYH      CD     CE     HE2     109.470    3.000
 PYH      CD     CE     NZ      112.000    3.000
 PYH      HE1    CE     HE2     107.900    3.000
 PYH      HE1    CE     NZ      109.470    3.000
 PYH      HE2    CE     NZ      109.470    3.000
 PYH      CE     NZ     HZ      118.500    3.000
 PYH      CE     NZ     CAO     121.500    3.000
 PYH      HZ     NZ     CAO     120.000    3.000
 PYH      NZ     CAO    OAD     123.000    3.000
 PYH      NZ     CAO    CAR     116.500    3.000
 PYH      OAD    CAO    CAR     120.500    3.000
 PYH      CAO    CAR    HAR     108.810    3.000
 PYH      CAO    CAR    CAP     109.470    3.000
 PYH      CAO    CAR    NAL     111.600    3.000
 PYH      HAR    CAR    CAP     108.340    3.000
 PYH      HAR    CAR    NAL     109.470    3.000
 PYH      CAP    CAR    NAL     105.000    3.000
 PYH      CAR    CAP    HAP     108.340    3.000
 PYH      CAR    CAP    CAA     111.000    3.000
 PYH      CAR    CAP    CAJ     111.000    3.000
 PYH      HAP    CAP    CAA     108.340    3.000
 PYH      HAP    CAP    CAJ     108.340    3.000
 PYH      CAA    CAP    CAJ     111.000    3.000
 PYH      CAP    CAA    HAA3    109.470    3.000
 PYH      CAP    CAA    HAA2    109.470    3.000
 PYH      CAP    CAA    HAA1    109.470    3.000
 PYH      HAA3   CAA    HAA2    109.470    3.000
 PYH      HAA3   CAA    HAA1    109.470    3.000
 PYH      HAA2   CAA    HAA1    109.470    3.000
 PYH      CAR    NAL    CAF     120.000    3.000
 PYH      NAL    CAF    HAF     120.000    3.000
 PYH      NAL    CAF    CAJ     120.000    3.000
 PYH      HAF    CAF    CAJ     120.000    3.000
 PYH      CAF    CAJ    HAJ2    109.470    3.000
 PYH      CAF    CAJ    HAJ1    109.470    3.000
 PYH      CAF    CAJ    CAP     109.470    3.000
 PYH      HAJ2   CAJ    HAJ1    107.900    3.000
 PYH      HAJ2   CAJ    CAP     109.470    3.000
 PYH      HAJ1   CAJ    CAP     109.470    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
 PYH      var_1    O      C      CA     CB        86.459   20.000   3
 PYH      var_2    C      CA     N      H        -72.138   20.000   1
 PYH      var_3    C      CA     CB     CG       178.450   20.000   3
 PYH      var_4    CA     CB     CG     CD      -177.768   20.000   3
 PYH      var_5    CB     CG     CD     CE      -177.547   20.000   3
 PYH      var_6    CG     CD     CE     NZ        58.315   20.000   3
 PYH      var_7    CD     CE     NZ     CAO       90.025   20.000   3
 PYH      CONST_1  CE     NZ     CAO    CAR      180.000    0.000   0
 PYH      var_8    NZ     CAO    CAR    NAL     -178.673   20.000   3
 PYH      var_9    CAO    CAR    CAP    CAA     -150.000   20.000   3
 PYH      var_10   CAR    CAP    CAJ    CAF       30.000   20.000   3
 PYH      var_11   CAR    CAP    CAA    HAA1     -46.615   20.000   3
 PYH      var_12   CAO    CAR    NAL    CAF     -120.000   20.000   3
 PYH      var_13   CAR    NAL    CAF    CAJ        0.000   20.000   1
 PYH      var_14   NAL    CAF    CAJ    CAP      -30.000   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
 PYH      chir_01  CAP    CAA    CAJ    CAR       positiv
 PYH      chir_02  CAR    CAP    NAL    CAO       negativ
 PYH      chir_03  CA     CB     C      N         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
 PYH      plan-1    CAF       0.020
 PYH      plan-1    CAJ       0.020
 PYH      plan-1    NAL       0.020
 PYH      plan-1    HAF       0.020
 PYH      plan-2    NAL       0.020
 PYH      plan-2    CAF       0.020
 PYH      plan-2    CAR       0.020
 PYH      plan-2    HAF       0.020
 PYH      plan-3    CAO       0.020
 PYH      plan-3    CAR       0.020
 PYH      plan-3    OAD       0.020
 PYH      plan-3    NZ        0.020
 PYH      plan-3    HZ        0.020
 PYH      plan-4    NZ        0.020
 PYH      plan-4    CAO       0.020
 PYH      plan-4    CE        0.020
 PYH      plan-4    HZ        0.020
 PYH      plan-5    C         0.020
 PYH      plan-5    CA        0.020
 PYH      plan-5    OXT       0.020
 PYH      plan-5    O         0.020
 PYH      plan-6    N         0.020
 PYH      plan-6    CA        0.020
 PYH      plan-6    H         0.020
 PYH      plan-6    HN2       0.020
# ------------------------------------------------------
