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
B3U      B3U '2-amino-L-histidine                 ' peptide            21  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3U
#
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
 B3U           N      N    NH2       0.000      0.000    0.000    0.000
 B3U           HN1    H    H         0.000      0.697   -0.085   -0.730
 B3U           HN2    H    H         0.000      0.264    0.391    0.897
 B3U           CA     C    CH1       0.000     -1.380   -0.440   -0.239
 B3U           HA     H    H         0.000     -1.613   -1.289    0.418
 B3U           CB     C    CH2       0.000     -2.342    0.713    0.057
 B3U           HB     H    H         0.000     -3.359    0.415   -0.206
 B3U           HBA    H    H         0.000     -2.055    1.586   -0.533
 B3U           CG     C    CR5       0.000     -2.279    1.054    1.524
 B3U           ND1    N    NR15      0.000     -3.121    0.589    2.510
 B3U           HND1   H    H         0.000     -3.922   -0.062    2.384
 B3U           CE1    C    CR5       0.000     -2.707    1.144    3.681
 B3U           NT     N    NH2       0.000     -3.280    0.935    4.924
 B3U           HNT2   H    H         0.000     -4.084    0.323    5.025
 B3U           HNT1   H    H         0.000     -2.904    1.392    5.749
 B3U           NE2    N    NRD5      0.000     -1.674    1.915    3.432
 B3U           CD2    C    CR15      0.000     -1.396    1.875    2.118
 B3U           HD2    H    H         0.000     -0.597    2.412    1.622
 B3U           C      C    C         0.000     -1.531   -0.862   -1.678
 B3U           OXT    O    OC       -0.500     -2.479   -1.607   -2.014
 B3U           O      O    OC       -0.500     -0.710   -0.469   -2.535
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
 B3U      N      n/a    CA     START
 B3U      HN1    N      .      .
 B3U      HN2    N      .      .
 B3U      CA     N      C      .
 B3U      HA     CA     .      .
 B3U      CB     CA     CG     .
 B3U      HB     CB     .      .
 B3U      HBA    CB     .      .
 B3U      CG     CB     ND1    .
 B3U      ND1    CG     CE1    .
 B3U      HND1   ND1    .      .
 B3U      CE1    ND1    NE2    .
 B3U      NT     CE1    HNT1   .
 B3U      HNT2   NT     .      .
 B3U      HNT1   NT     .      .
 B3U      NE2    CE1    CD2    .
 B3U      CD2    NE2    HD2    .
 B3U      HD2    CD2    .      .
 B3U      C      CA     .      END
 B3U      OXT    C      .      .
 B3U      O      C      .      .
 B3U      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
 B3U      CA     N         single      1.450    0.020
 B3U      CB     CA        single      1.524    0.020
 B3U      C      CA        single      1.500    0.020
 B3U      HA     CA        single      1.099    0.020
 B3U      CG     CB        single      1.510    0.020
 B3U      HB     CB        single      1.092    0.020
 B3U      HBA    CB        single      1.092    0.020
 B3U      CG     CD2       double      1.387    0.020
 B3U      ND1    CG        single      1.340    0.020
 B3U      CD2    NE2       single      1.350    0.020
 B3U      HD2    CD2       single      1.083    0.020
 B3U      NE2    CE1       double      1.350    0.020
 B3U      CE1    ND1       single      1.340    0.020
 B3U      NT     CE1       single      1.355    0.020
 B3U      OXT    C         deloc       1.250    0.020
 B3U      O      C         deloc       1.250    0.020
 B3U      HN1    N         single      1.010    0.020
 B3U      HN2    N         single      1.010    0.020
 B3U      HND1   ND1       single      1.040    0.020
 B3U      HNT1   NT        single      1.010    0.020
 B3U      HNT2   NT        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
 B3U      HN1    N      HN2     120.000    3.000
 B3U      HN1    N      CA      120.000    3.000
 B3U      HN2    N      CA      120.000    3.000
 B3U      N      CA     HA      109.470    3.000
 B3U      N      CA     CB      109.470    3.000
 B3U      N      CA     C       109.470    3.000
 B3U      HA     CA     CB      108.340    3.000
 B3U      HA     CA     C       108.810    3.000
 B3U      CB     CA     C       109.470    3.000
 B3U      CA     CB     HB      109.470    3.000
 B3U      CA     CB     HBA     109.470    3.000
 B3U      CA     CB     CG      109.470    3.000
 B3U      HB     CB     HBA     107.900    3.000
 B3U      HB     CB     CG      109.470    3.000
 B3U      HBA    CB     CG      109.470    3.000
 B3U      CB     CG     ND1     126.000    3.000
 B3U      CB     CG     CD2     126.000    3.000
 B3U      ND1    CG     CD2     108.000    3.000
 B3U      CG     ND1    HND1    126.000    3.000
 B3U      CG     ND1    CE1     108.000    3.000
 B3U      HND1   ND1    CE1     126.000    3.000
 B3U      ND1    CE1    NT      108.000    3.000
 B3U      ND1    CE1    NE2     108.000    3.000
 B3U      NT     CE1    NE2     108.000    3.000
 B3U      CE1    NT     HNT2    120.000    3.000
 B3U      CE1    NT     HNT1    120.000    3.000
 B3U      HNT2   NT     HNT1    120.000    3.000
 B3U      CE1    NE2    CD2     108.000    3.000
 B3U      NE2    CD2    HD2     126.000    3.000
 B3U      NE2    CD2    CG      108.000    3.000
 B3U      HD2    CD2    CG      126.000    3.000
 B3U      CA     C      OXT     118.500    3.000
 B3U      CA     C      O       118.500    3.000
 B3U      OXT    C      O       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
 B3U      var_1    HN2    N      CA     C        175.000   20.000   1
 B3U      var_2    N      CA     CB     CG       -64.994   20.000   3
 B3U      var_3    CA     CB     CG     ND1      -95.293   20.000   2
 B3U      CONST_1  CB     CG     CD2    NE2      180.000    0.000   0
 B3U      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 B3U      CONST_3  CG     ND1    CE1    NE2        0.000    0.000   0
 B3U      CONST_4  ND1    CE1    NT     HNT1     180.000    0.000   0
 B3U      CONST_5  ND1    CE1    NE2    CD2        0.000    0.000   0
 B3U      CONST_6  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
 B3U      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
 B3U      plan-1    N         0.020
 B3U      plan-1    CA        0.020
 B3U      plan-1    HN1       0.020
 B3U      plan-1    HN2       0.020
 B3U      plan-2    CG        0.020
 B3U      plan-2    CB        0.020
 B3U      plan-2    CD2       0.020
 B3U      plan-2    ND1       0.020
 B3U      plan-2    NE2       0.020
 B3U      plan-2    CE1       0.020
 B3U      plan-2    HD2       0.020
 B3U      plan-2    NT        0.020
 B3U      plan-2    HND1      0.020
 B3U      plan-2    HNT2      0.020
 B3U      plan-2    HNT1      0.020
 B3U      plan-3    NT        0.020
 B3U      plan-3    CE1       0.020
 B3U      plan-3    HNT1      0.020
 B3U      plan-3    HNT2      0.020
 B3U      plan-4    C         0.020
 B3U      plan-4    CA        0.020
 B3U      plan-4    OXT       0.020
 B3U      plan-4    O         0.020
# ------------------------------------------------------
