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
HIP      HIP 'ND1-PHOSPHONOHISTIDINE              ' peptide            25  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIP
#
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
 HIP           N      N    NH2       0.000      0.000    0.000    0.000
 HIP           HN1    H    H         0.000      0.977   -0.222   -0.154
 HIP           HN2    H    H         0.000     -0.251    0.912    0.365
 HIP           CA     C    CH1       0.000     -1.042   -0.990   -0.302
 HIP           HA     H    H         0.000     -1.547   -1.287    0.628
 HIP           CB     C    CH2       0.000     -2.063   -0.379   -1.264
 HIP           HB2    H    H         0.000     -2.786   -1.142   -1.560
 HIP           HB3    H    H         0.000     -1.547   -0.004   -2.151
 HIP           CG     C    CR5       0.000     -2.780    0.757   -0.580
 HIP           ND1    N    NR5       0.000     -3.982    0.690    0.071
 HIP           P      P    P         0.000     -4.915   -0.646    0.256
 HIP           O2P    O    OH1       0.000     -5.946   -0.757   -0.974
 HIP           HOP2   H    H         0.000     -5.613   -0.828   -1.879
 HIP           O3P    O    OH1       0.000     -3.976   -1.954    0.290
 HIP           HOP3   H    H         0.000     -4.371   -2.831    0.395
 HIP           O1P    O    O         0.000     -5.669   -0.549    1.526
 HIP           CE1    C    CR15      0.000     -4.254    1.928    0.537
 HIP           HE1    H    H         0.000     -5.134    2.211    1.102
 HIP           NE2    N    NR15      1.000     -3.282    2.728    0.192
 HIP           HNE2   H    H         0.000     -3.229    3.742    0.415
 HIP           CD2    C    CR15      0.000     -2.362    2.035   -0.495
 HIP           HD2    H    H         0.000     -1.444    2.433   -0.910
 HIP           C      C    C         0.000     -0.413   -2.201   -0.940
 HIP           O      O    OC       -0.500      0.717   -2.114   -1.471
 HIP           OXT    O    OC       -0.500     -1.021   -3.295   -0.941
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
 HIP      N      n/a    CA     START
 HIP      HN1    N      .      .
 HIP      HN2    N      .      .
 HIP      CA     N      C      .
 HIP      HA     CA     .      .
 HIP      CB     CA     CG     .
 HIP      HB2    CB     .      .
 HIP      HB3    CB     .      .
 HIP      CG     CB     ND1    .
 HIP      ND1    CG     CE1    .
 HIP      P      ND1    O1P    .
 HIP      O2P    P      HOP2   .
 HIP      HOP2   O2P    .      .
 HIP      O3P    P      HOP3   .
 HIP      HOP3   O3P    .      .
 HIP      O1P    P      .      .
 HIP      CE1    ND1    NE2    .
 HIP      HE1    CE1    .      .
 HIP      NE2    CE1    CD2    .
 HIP      HNE2   NE2    .      .
 HIP      CD2    NE2    HD2    .
 HIP      HD2    CD2    .      .
 HIP      C      CA     .      END
 HIP      O      C      .      .
 HIP      OXT    C      .      .
 HIP      CG     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
 HIP      CA     N         single      1.450    0.020
 HIP      CB     CA        single      1.524    0.020
 HIP      C      CA        single      1.500    0.020
 HIP      HA     CA        single      1.099    0.020
 HIP      CG     CB        single      1.510    0.020
 HIP      HB2    CB        single      1.092    0.020
 HIP      HB3    CB        single      1.092    0.020
 HIP      CG     CD2       double      1.387    0.020
 HIP      ND1    CG        single      1.337    0.020
 HIP      CD2    NE2       single      1.350    0.020
 HIP      HD2    CD2       single      1.083    0.020
 HIP      NE2    CE1       double      1.350    0.020
 HIP      CE1    ND1       single      1.337    0.020
 HIP      HE1    CE1       single      1.083    0.020
 HIP      P      ND1       single      1.750    0.020
 HIP      O1P    P         double      1.480    0.020
 HIP      O2P    P         single      1.610    0.020
 HIP      O3P    P         single      1.610    0.020
 HIP      HOP2   O2P       single      0.967    0.020
 HIP      HOP3   O3P       single      0.967    0.020
 HIP      O      C         deloc       1.250    0.020
 HIP      OXT    C         deloc       1.250    0.020
 HIP      HN1    N         single      1.010    0.020
 HIP      HN2    N         single      1.010    0.020
 HIP      HNE2   NE2       single      1.040    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
 HIP      HN1    N      HN2     120.000    3.000
 HIP      HN1    N      CA      120.000    3.000
 HIP      HN2    N      CA      120.000    3.000
 HIP      N      CA     HA      109.470    3.000
 HIP      N      CA     CB      109.470    3.000
 HIP      N      CA     C       109.470    3.000
 HIP      HA     CA     CB      108.340    3.000
 HIP      HA     CA     C       108.810    3.000
 HIP      CB     CA     C       109.470    3.000
 HIP      CA     CB     HB2     109.470    3.000
 HIP      CA     CB     HB3     109.470    3.000
 HIP      CA     CB     CG      109.470    3.000
 HIP      HB2    CB     HB3     107.900    3.000
 HIP      HB2    CB     CG      109.470    3.000
 HIP      HB3    CB     CG      109.470    3.000
 HIP      CB     CG     ND1     126.000    3.000
 HIP      CB     CG     CD2     126.000    3.000
 HIP      ND1    CG     CD2     108.000    3.000
 HIP      CG     ND1    P       108.000    3.000
 HIP      CG     ND1    CE1     108.000    3.000
 HIP      P      ND1    CE1     108.000    3.000
 HIP      ND1    P      O3P     109.500    3.000
 HIP      ND1    P      O2P     109.500    3.000
 HIP      ND1    P      O1P     109.500    3.000
 HIP      O3P    P      O2P     109.500    3.000
 HIP      O3P    P      O1P     109.500    3.000
 HIP      O2P    P      O1P     109.500    3.000
 HIP      P      O3P    HOP3    120.000    3.000
 HIP      P      O2P    HOP2    120.000    3.000
 HIP      ND1    CE1    HE1     126.000    3.000
 HIP      ND1    CE1    NE2     108.000    3.000
 HIP      HE1    CE1    NE2     126.000    3.000
 HIP      CE1    NE2    HNE2    126.000    3.000
 HIP      CE1    NE2    CD2     108.000    3.000
 HIP      HNE2   NE2    CD2     126.000    3.000
 HIP      NE2    CD2    HD2     126.000    3.000
 HIP      NE2    CD2    CG      108.000    3.000
 HIP      HD2    CD2    CG      126.000    3.000
 HIP      CA     C      O       118.500    3.000
 HIP      CA     C      OXT     118.500    3.000
 HIP      O      C      OXT     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
 HIP      var_1    HN2    N      CA     C        175.000   20.000   1
 HIP      var_2    N      CA     CB     CG       -65.068   20.000   3
 HIP      var_3    CA     CB     CG     ND1      -95.203   20.000   2
 HIP      CONST_1  CB     CG     CD2    NE2      180.000    0.000   0
 HIP      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 HIP      var_4    CG     ND1    P      O1P      149.591   20.000   1
 HIP      var_5    ND1    P      O3P    HOP3     179.987   20.000   1
 HIP      var_6    ND1    P      O2P    HOP2      59.952   20.000   1
 HIP      CONST_3  CG     ND1    CE1    NE2        0.000    0.000   0
 HIP      CONST_4  ND1    CE1    NE2    CD2        0.000    0.000   0
 HIP      CONST_5  CE1    NE2    CD2    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
 HIP      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
 HIP      plan-1    N         0.020
 HIP      plan-1    CA        0.020
 HIP      plan-1    HN1       0.020
 HIP      plan-1    HN2       0.020
 HIP      plan-2    CG        0.020
 HIP      plan-2    CB        0.020
 HIP      plan-2    CD2       0.020
 HIP      plan-2    ND1       0.020
 HIP      plan-2    NE2       0.020
 HIP      plan-2    CE1       0.020
 HIP      plan-2    HD2       0.020
 HIP      plan-2    HNE2      0.020
 HIP      plan-2    HE1       0.020
 HIP      plan-2    P         0.020
 HIP      plan-3    C         0.020
 HIP      plan-3    CA        0.020
 HIP      plan-3    O         0.020
 HIP      plan-3    OXT       0.020
# ------------------------------------------------------
