f#
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
HIS      HIS 'HISTIDINE                           ' L-peptide          18  10 .
#
data_comp_HIS
#
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
 HIS           N      N    NH1      -0.204
 HIS           H      H    HNH1      0.204
 HIS           CA     C    CH1       0.058
 HIS           HA     H    HCH1      0.046
 HIS           CB     C    CH2      -0.050
 HIS           HB3    H    HCH2      0.041
 HIS           HB2    H    HCH2      0.041
 HIS           CG     C    CR5       0.048
 HIS           ND1    N    NR15      0.013
 HIS           HD1    H    HNR5      0.192
 HIS           CE1    C    CR15      0.191
 HIS           HE1    H    HCR5      0.068
 HIS           NE2    N    NR15     -0.585
 HIS           HE2    H    HNR5      1.000
 HIS           CD2    C    CR15     -0.021
 HIS           HD2    H    HCR5      0.062
 HIS           C      C    C         0.318
 HIS           O      O    O        -0.422
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
 HIS      N      n/a    CA     START
 HIS      H      N      .      .
 HIS      CA     N      C      .
 HIS      HA     CA     .      .
 HIS      CB     CA     CG     .
 HIS      HB3    CB     .      .
 HIS      HB2    CB     .      .
 HIS      CG     CB     ND1    .
 HIS      ND1    CG     CE1    .
 HIS      HD1    ND1    .      .
 HIS      CE1    ND1    NE2    .
 HIS      HE1    CE1    .      .
 HIS      NE2    CE1    CD2    .
 HIS      HE2    NE2    .      .
 HIS      CD2    NE2    HD2    .
 HIS      HD2    CD2    .      .
 HIS      C      CA     .      END
 HIS      O      C      .      .
 HIS      CD2    CG     .    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
 HIS      N      H         single       0.860    0.020
 HIS      N      CA        single       1.458    0.019
 HIS      CA     HA        single       0.980    0.020
 HIS      CA     CB        single       1.530    0.020
 HIS      CB     HB2       single       0.970    0.020
 HIS      CB     HB3       single       0.970    0.020
 HIS      CB     CG        single       1.497    0.014
 HIS      CG     CD2       double       1.354    0.011
 HIS      CG     ND1       single       1.378    0.011
 HIS      ND1    HD1       single       0.860    0.020
 HIS      ND1    CE1       double       1.321    0.010
 HIS      CE1    HE1       single       0.930    0.020
 HIS      CE1    NE2       single       1.321    0.010
 HIS      NE2    HE2       single       0.860    0.020
 HIS      NE2    CD2       single       1.374    0.011
 HIS      CD2    HD2       single       0.930    0.020
 HIS      CA     C         single       1.525    0.021
 HIS      C      O         deloc        1.231    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
 HIS      H      N      CA      114.000    3.000
 HIS      HA     CA     CB      109.000    3.000
 HIS      CB     CA     C       110.100    1.900
 HIS      HA     CA     C       109.000    3.000
 HIS      N      CA     HA      110.000    3.000
 HIS      N      CA     CB      110.500    1.700
 HIS      HB3    CB     HB2     110.000    3.000
 HIS      HB2    CB     CG      108.000    3.000
 HIS      HB3    CB     CG      108.000    3.000
 HIS      CA     CB     HB3     109.000    3.000
 HIS      CA     CB     HB2     109.000    3.000
 HIS      CA     CB     CG      113.800    1.000
 HIS      CB     CG     CD2     131.200    1.300
 HIS      ND1    CG     CD2     106.100    1.000
 HIS      CB     CG     ND1     122.700    1.500
 HIS      HD1    ND1    CE1     125.350    3.000
 HIS      CG     ND1    HD1     125.350    3.000
 HIS      CG     ND1    CE1     109.300    1.700
 HIS      HE1    CE1    NE2     125.800    3.000
 HIS      ND1    CE1    HE1     125.800    3.000
 HIS      ND1    CE1    NE2     108.400    1.000
 HIS      HE2    NE2    CD2     125.500    3.000
 HIS      CE1    NE2    HE2     125.500    3.000
 HIS      CE1    NE2    CD2     109.000    1.000
 HIS      NE2    CD2    HD2     126.400    3.000
 HIS      CG     CD2    HD2     126.400    3.000
 HIS      CG     CD2    NE2     107.200    1.000
 HIS      N      CA     C       111.200    2.800
 HIS      CA     C      O       120.800    1.700
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
 HIS      chi1     N      CA     CB     CG       180.000   15.000   3
 HIS      chi2     CA     CB     CG     ND1       90.000   20.000   2
 HIS      CONST_01 CB     CG     ND1    CE1      180.000    0.000   0
 HIS      CONST_02 CG     ND1    CE1    NE2        0.000    0.000   0
 HIS      CONST_03 ND1    CE1    NE2    CD2        0.000    0.000   0
 HIS      CONST_04 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
 HIS      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
 HIS      plan      CB        0.020
 HIS      plan      CG        0.020
 HIS      plan      ND1       0.020
 HIS      plan      CE1       0.020
 HIS      plan      CD2       0.020
 HIS      plan      NE2       0.020
 HIS      plan      HD1       0.020
 HIS      plan      HD2       0.020
 HIS      plan      HE1       0.020
 HIS      plan      HE2       0.020
