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
NEP      NEP 'N1-PHOSPHONOHISTIDINE               ' peptide            24  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NEP
#
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
 NEP           N      N    NH2       0.000      0.000    0.000    0.000
 NEP           HN1    H    H         0.000      0.992   -0.126   -0.161
 NEP           HN2    H    H         0.000     -0.542    0.557   -0.650
 NEP           CA     C    CH1       0.000     -0.646   -0.618    1.165
 NEP           HA     H    H         0.000     -1.010    0.168    1.841
 NEP           CB     C    CH2       0.000     -1.824   -1.475    0.700
 NEP           HB2    H    H         0.000     -2.304   -1.934    1.567
 NEP           HB3    H    H         0.000     -1.463   -2.257    0.029
 NEP           CG     C    CR5       0.000     -2.820   -0.608   -0.026
 NEP           CD2    C    CR15      0.000     -3.215   -0.758   -1.304
 NEP           HD2    H    H         0.000     -2.879   -1.518   -1.998
 NEP           NE2    N    NR5       0.000     -4.123    0.234   -1.557
 NEP           CE1    C    CR15      0.000     -4.251    0.956   -0.423
 NEP           HE1    H    H         0.000     -4.894    1.817   -0.293
 NEP           ND1    N    NRD5      0.000     -3.474    0.444    0.489
 NEP           P      P    P         0.000     -4.910    0.498   -2.972
 NEP           O3P    O    O         0.000     -5.713   -0.697   -3.319
 NEP           O2P    O    OH1       0.000     -3.836    0.779   -4.138
 NEP           HOP2   H    H         0.000     -3.228    1.528   -4.065
 NEP           O1P    O    OH1       0.000     -5.881    1.770   -2.818
 NEP           HOP1   H    H         0.000     -6.419    2.060   -3.567
 NEP           C      C    C         0.000      0.350   -1.484    1.892
 NEP           O      O    OC       -0.500      1.275   -2.038    1.258
 NEP           OXT    O    OC       -0.500      0.252   -1.648    3.128
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
 NEP      N      n/a    CA     START
 NEP      HN1    N      .      .
 NEP      HN2    N      .      .
 NEP      CA     N      C      .
 NEP      HA     CA     .      .
 NEP      CB     CA     CG     .
 NEP      HB2    CB     .      .
 NEP      HB3    CB     .      .
 NEP      CG     CB     CD2    .
 NEP      CD2    CG     NE2    .
 NEP      HD2    CD2    .      .
 NEP      NE2    CD2    P      .
 NEP      CE1    NE2    ND1    .
 NEP      HE1    CE1    .      .
 NEP      ND1    CE1    .      .
 NEP      P      NE2    O1P    .
 NEP      O3P    P      .      .
 NEP      O2P    P      HOP2   .
 NEP      HOP2   O2P    .      .
 NEP      O1P    P      HOP1   .
 NEP      HOP1   O1P    .      .
 NEP      C      CA     .      END
 NEP      O      C      .      .
 NEP      OXT    C      .      .
 NEP      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
 NEP      CA     N         single      1.450    0.020
 NEP      C      CA        single      1.500    0.020
 NEP      CB     CA        single      1.524    0.020
 NEP      HA     CA        single      1.099    0.020
 NEP      O      C         deloc       1.250    0.020
 NEP      OXT    C         deloc       1.250    0.020
 NEP      CG     CB        single      1.510    0.020
 NEP      HB2    CB        single      1.092    0.020
 NEP      HB3    CB        single      1.092    0.020
 NEP      CG     ND1       single      1.350    0.020
 NEP      CD2    CG        double      1.387    0.020
 NEP      ND1    CE1       double      1.350    0.020
 NEP      NE2    CD2       single      1.337    0.020
 NEP      HD2    CD2       single      1.083    0.020
 NEP      CE1    NE2       single      1.337    0.020
 NEP      HE1    CE1       single      1.083    0.020
 NEP      P      NE2       single      1.750    0.020
 NEP      O1P    P         single      1.610    0.020
 NEP      O2P    P         single      1.610    0.020
 NEP      O3P    P         double      1.480    0.020
 NEP      HOP1   O1P       single      0.967    0.020
 NEP      HOP2   O2P       single      0.967    0.020
 NEP      HN1    N         single      1.010    0.020
 NEP      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
 NEP      HN1    N      HN2     120.000    3.000
 NEP      HN1    N      CA      120.000    3.000
 NEP      HN2    N      CA      120.000    3.000
 NEP      N      CA     HA      109.470    3.000
 NEP      N      CA     CB      109.470    3.000
 NEP      N      CA     C       109.470    3.000
 NEP      HA     CA     CB      108.340    3.000
 NEP      HA     CA     C       108.810    3.000
 NEP      CB     CA     C       109.470    3.000
 NEP      CA     CB     HB2     109.470    3.000
 NEP      CA     CB     HB3     109.470    3.000
 NEP      CA     CB     CG      109.470    3.000
 NEP      HB2    CB     HB3     107.900    3.000
 NEP      HB2    CB     CG      109.470    3.000
 NEP      HB3    CB     CG      109.470    3.000
 NEP      CB     CG     CD2     126.000    3.000
 NEP      CB     CG     ND1     126.000    3.000
 NEP      CD2    CG     ND1     108.000    3.000
 NEP      CG     CD2    HD2     126.000    3.000
 NEP      CG     CD2    NE2     108.000    3.000
 NEP      HD2    CD2    NE2     126.000    3.000
 NEP      CD2    NE2    CE1     108.000    3.000
 NEP      CD2    NE2    P       108.000    3.000
 NEP      CE1    NE2    P       108.000    3.000
 NEP      NE2    CE1    HE1     126.000    3.000
 NEP      NE2    CE1    ND1     108.000    3.000
 NEP      HE1    CE1    ND1     126.000    3.000
 NEP      CE1    ND1    CG      108.000    3.000
 NEP      NE2    P      O3P     109.500    3.000
 NEP      NE2    P      O2P     109.500    3.000
 NEP      NE2    P      O1P     109.500    3.000
 NEP      O3P    P      O2P     109.500    3.000
 NEP      O3P    P      O1P     109.500    3.000
 NEP      O2P    P      O1P     109.500    3.000
 NEP      P      O2P    HOP2    120.000    3.000
 NEP      P      O1P    HOP1    120.000    3.000
 NEP      CA     C      O       118.500    3.000
 NEP      CA     C      OXT     118.500    3.000
 NEP      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
 NEP      var_1    HN2    N      CA     C        175.000   20.000   1
 NEP      var_2    N      CA     CB     CG       -59.948   20.000   3
 NEP      var_3    CA     CB     CG     CD2      119.993   20.000   2
 NEP      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 NEP      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 NEP      CONST_3  CG     CD2    NE2    P        180.000    0.000   0
 NEP      CONST_4  CD2    NE2    CE1    ND1        0.000    0.000   0
 NEP      CONST_5  NE2    CE1    ND1    CG         0.000    0.000   0
 NEP      var_4    CD2    NE2    P      O1P      179.966   20.000   1
 NEP      var_5    NE2    P      O2P    HOP2     -59.994   20.000   1
 NEP      var_6    NE2    P      O1P    HOP1     179.965   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
 NEP      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
 NEP      plan-1    N         0.020
 NEP      plan-1    CA        0.020
 NEP      plan-1    HN1       0.020
 NEP      plan-1    HN2       0.020
 NEP      plan-2    C         0.020
 NEP      plan-2    CA        0.020
 NEP      plan-2    O         0.020
 NEP      plan-2    OXT       0.020
 NEP      plan-3    CG        0.020
 NEP      plan-3    CB        0.020
 NEP      plan-3    ND1       0.020
 NEP      plan-3    CD2       0.020
 NEP      plan-3    CE1       0.020
 NEP      plan-3    NE2       0.020
 NEP      plan-3    HD2       0.020
 NEP      plan-3    HE1       0.020
 NEP      plan-3    P         0.020
# ------------------------------------------------------
