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
PVH      PVH 'HISTIDINE-METHYL-ESTER              ' non-polymer        24  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PVH
#
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
 PVH           O      O    O        -0.500      0.000    0.000    0.000
 PVH           C      C    C         0.000     -0.934    0.750   -0.361
 PVH           OE     O    O2       -0.500     -0.720    1.968   -0.553
 PVH           CM     C    CH3       0.000      0.629    2.599   -0.371
 PVH           HM3    H    H         0.000      1.337    2.158   -1.033
 PVH           HM2    H    H         0.000      0.580    3.643   -0.573
 PVH           HM1    H    H         0.000      0.970    2.463    0.629
 PVH           CA     C    CH1       0.000     -2.317    0.187   -0.565
 PVH           HA     H    H         0.000     -2.772    0.645   -1.455
 PVH           N      N    NH2       0.000     -2.231   -1.267   -0.752
 PVH           H2     H    H         0.000     -2.779   -1.891   -0.171
 PVH           H      H    H         0.000     -1.623   -1.656   -1.463
 PVH           CB     C    CH2       0.000     -3.178    0.494    0.662
 PVH           HB2    H    H         0.000     -3.167    1.569    0.854
 PVH           HB3    H    H         0.000     -2.775   -0.033    1.529
 PVH           CG     C    CR5       0.000     -4.593    0.041    0.409
 PVH           CD2    C    CR15      0.000     -5.071   -1.203    0.601
 PVH           HD2    H    H         0.000     -4.516   -2.060    0.964
 PVH           NE2    N    NR15      0.000     -6.394   -1.177    0.250
 PVH           HE2    H    H         0.000     -7.056   -1.978    0.280
 PVH           CE1    C    CR15      0.000     -6.679    0.083   -0.144
 PVH           HE1    H    H         0.000     -7.644    0.434   -0.487
 PVH           ND1    N    NR15      1.000     -5.597    0.807   -0.042
 PVH           HD1    H    H         0.000     -5.526    1.818   -0.274
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
 PVH      O      n/a    C      START
 PVH      C      O      CA     .
 PVH      OE     C      CM     .
 PVH      CM     OE     HM1    .
 PVH      HM3    CM     .      .
 PVH      HM2    CM     .      .
 PVH      HM1    CM     .      .
 PVH      CA     C      CB     .
 PVH      HA     CA     .      .
 PVH      N      CA     H      .
 PVH      H2     N      .      .
 PVH      H      N      .      .
 PVH      CB     CA     CG     .
 PVH      HB2    CB     .      .
 PVH      HB3    CB     .      .
 PVH      CG     CB     CD2    .
 PVH      CD2    CG     NE2    .
 PVH      HD2    CD2    .      .
 PVH      NE2    CD2    CE1    .
 PVH      HE2    NE2    .      .
 PVH      CE1    NE2    ND1    .
 PVH      HE1    CE1    .      .
 PVH      ND1    CE1    HD1    .
 PVH      HD1    ND1    .      END
 PVH      CG     ND1    .    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
 PVH      N      CA        single      1.450    0.020
 PVH      H      N         single      1.010    0.020
 PVH      H2     N         single      1.010    0.020
 PVH      CA     C         single      1.500    0.020
 PVH      CB     CA        single      1.524    0.020
 PVH      HA     CA        single      1.099    0.020
 PVH      C      O         deloc       1.220    0.020
 PVH      OE     C         deloc       1.454    0.020
 PVH      CG     CB        single      1.510    0.020
 PVH      HB2    CB        single      1.092    0.020
 PVH      HB3    CB        single      1.092    0.020
 PVH      CG     ND1       single      1.340    0.020
 PVH      CD2    CG        double      1.387    0.020
 PVH      ND1    CE1       double      1.350    0.020
 PVH      HD1    ND1       single      1.040    0.020
 PVH      NE2    CD2       single      1.350    0.020
 PVH      HD2    CD2       single      1.083    0.020
 PVH      CE1    NE2       single      1.350    0.020
 PVH      HE1    CE1       single      1.083    0.020
 PVH      HE2    NE2       single      1.040    0.020
 PVH      CM     OE        single      1.426    0.020
 PVH      HM1    CM        single      1.059    0.020
 PVH      HM2    CM        single      1.059    0.020
 PVH      HM3    CM        single      1.059    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
 PVH      O      C      OE      119.000    3.000
 PVH      O      C      CA      120.500    3.000
 PVH      OE     C      CA      120.000    3.000
 PVH      C      OE     CM      120.000    3.000
 PVH      OE     CM     HM3     109.470    3.000
 PVH      OE     CM     HM2     109.470    3.000
 PVH      OE     CM     HM1     109.470    3.000
 PVH      HM3    CM     HM2     109.470    3.000
 PVH      HM3    CM     HM1     109.470    3.000
 PVH      HM2    CM     HM1     109.470    3.000
 PVH      C      CA     HA      108.810    3.000
 PVH      C      CA     N       109.470    3.000
 PVH      C      CA     CB      109.470    3.000
 PVH      HA     CA     N       109.470    3.000
 PVH      HA     CA     CB      108.340    3.000
 PVH      N      CA     CB      109.470    3.000
 PVH      CA     N      H2      120.000    3.000
 PVH      CA     N      H       120.000    3.000
 PVH      H2     N      H       120.000    3.000
 PVH      CA     CB     HB2     109.470    3.000
 PVH      CA     CB     HB3     109.470    3.000
 PVH      CA     CB     CG      109.470    3.000
 PVH      HB2    CB     HB3     107.900    3.000
 PVH      HB2    CB     CG      109.470    3.000
 PVH      HB3    CB     CG      109.470    3.000
 PVH      CB     CG     CD2     126.000    3.000
 PVH      CB     CG     ND1     126.000    3.000
 PVH      CD2    CG     ND1     108.000    3.000
 PVH      CG     CD2    HD2     126.000    3.000
 PVH      CG     CD2    NE2     108.000    3.000
 PVH      HD2    CD2    NE2     126.000    3.000
 PVH      CD2    NE2    HE2     126.000    3.000
 PVH      CD2    NE2    CE1     108.000    3.000
 PVH      HE2    NE2    CE1     126.000    3.000
 PVH      NE2    CE1    HE1     126.000    3.000
 PVH      NE2    CE1    ND1     108.000    3.000
 PVH      HE1    CE1    ND1     126.000    3.000
 PVH      CE1    ND1    HD1     126.000    3.000
 PVH      CE1    ND1    CG      108.000    3.000
 PVH      HD1    ND1    CG      126.000    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
 PVH      var_1    O      C      OE     CM         0.088   20.000   1
 PVH      var_2    C      OE     CM     HM1      -59.214   20.000   1
 PVH      var_3    O      C      CA     CB        99.999   20.000   3
 PVH      var_4    C      CA     N      H        -53.823   20.000   1
 PVH      var_5    C      CA     CB     CG       174.989   20.000   3
 PVH      var_6    CA     CB     CG     CD2       85.008   20.000   2
 PVH      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 PVH      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 PVH      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 PVH      CONST_4  CD2    NE2    CE1    ND1        0.000    0.000   0
 PVH      CONST_5  NE2    CE1    ND1    CG         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
 PVH      chir_01  CA     N      C      CB        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
 PVH      plan-1    N         0.020
 PVH      plan-1    CA        0.020
 PVH      plan-1    H         0.020
 PVH      plan-1    H2        0.020
 PVH      plan-2    C         0.020
 PVH      plan-2    CA        0.020
 PVH      plan-2    O         0.020
 PVH      plan-2    OE        0.020
 PVH      plan-3    CG        0.020
 PVH      plan-3    CB        0.020
 PVH      plan-3    ND1       0.020
 PVH      plan-3    CD2       0.020
 PVH      plan-3    CE1       0.020
 PVH      plan-3    NE2       0.020
 PVH      plan-3    HD1       0.020
 PVH      plan-3    HD2       0.020
 PVH      plan-3    HE1       0.020
 PVH      plan-3    HE2       0.020
# ------------------------------------------------------
