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 peptide 21 11 .

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.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
HIS N N NT3 1 33.660 42.779 -4.734
HIS CA C CH1 0 33.418 41.805 -5.835
HIS C C C 0 33.362 42.558 -7.170
HIS O O O 0 32.473 43.428 -7.296
HIS CB C CH2 0 32.141 40.999 -5.566
HIS CG C CR5 0 31.907 39.881 -6.528
HIS ND1 N NR15 1 32.388 38.605 -6.324
HIS CD2 C CR15 0 31.249 39.846 -7.694
HIS CE1 C CR15 0 32.025 37.834 -7.339
HIS NE2 N NR15 0 31.332 38.567 -8.183
HIS OXT O OC -1 34.210 42.245 -8.036
HIS H H H 0 32.989 43.381 -4.702
HIS H2 H H 0 34.439 43.213 -4.870
HIS H3 H H 0 33.701 42.345 -3.944
HIS HA H H 0 34.186 41.182 -5.863
HIS HB3 H H 0 31.373 41.610 -5.597
HIS HB2 H H 0 32.189 40.630 -4.657
HIS HD1 H H 0 32.878 38.369 -5.655
HIS HD2 H H 0 30.808 40.561 -8.109
HIS HE1 H H 0 32.229 36.920 -7.437
HIS HE2 H H 0 30.960 38.279 -8.940

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 H2 N . .
HIS H3 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 OXT C . .
HIS CD2 CG . ADD

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
HIS N N(CCCH)(H)3
HIS CA C(CC[5]HH)(NH3)(COO)(H)
HIS C C(CCHN)(O)2
HIS O O(CCO)
HIS CB C(C[5]C[5]N[5])(CCHN)(H)2
HIS CG C[5](C[5]N[5]H)(N[5]C[5]H)(CCHH){2|H<1>}
HIS ND1 N[5](C[5]C[5]C)(C[5]N[5]H)(H){2|H<1>}
HIS CD2 C[5](C[5]N[5]C)(N[5]C[5]H)(H){2|H<1>}
HIS CE1 C[5](N[5]C[5]H)2(H){1|C<4>,1|H<1>}
HIS NE2 N[5](C[5]C[5]H)(C[5]N[5]H)(H){1|C<4>,1|H<1>}
HIS OXT O(CCO)
HIS H H(NCHH)
HIS H2 H(NCHH)
HIS H3 H(NCHH)
HIS HA H(CCCN)
HIS HB3 H(CC[5]CH)
HIS HB2 H(CC[5]CH)
HIS HD1 H(N[5]C[5]2)
HIS HD2 H(C[5]C[5]N[5])
HIS HE1 H(C[5]N[5]2)
HIS HE2 H(N[5]C[5]2)

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.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
HIS N CA SINGLE n 1.489 0.0100 1.489 0.0100
HIS CA C SINGLE n 1.533 0.0100 1.533 0.0100
HIS CA CB SINGLE n 1.533 0.0104 1.533 0.0104
HIS C O DOUBLE n 1.251 0.0183 1.251 0.0183
HIS C OXT SINGLE n 1.251 0.0183 1.251 0.0183
HIS CB CG SINGLE n 1.493 0.0146 1.493 0.0146
HIS CG ND1 SINGLE y 1.378 0.0100 1.378 0.0100
HIS CG CD2 DOUBLE y 1.338 0.0174 1.338 0.0174
HIS ND1 CE1 DOUBLE y 1.326 0.0133 1.326 0.0133
HIS CD2 NE2 SINGLE y 1.371 0.0154 1.371 0.0154
HIS CE1 NE2 SINGLE y 1.316 0.0157 1.316 0.0157
HIS N H SINGLE n 1.018 0.0520 0.902 0.0102
HIS N H2 SINGLE n 1.018 0.0520 0.902 0.0102
HIS N H3 SINGLE n 1.018 0.0520 0.902 0.0102
HIS CA HA SINGLE n 1.092 0.0100 0.989 0.0200
HIS CB HB3 SINGLE n 1.092 0.0100 0.982 0.0176
HIS CB HB2 SINGLE n 1.092 0.0100 0.982 0.0176
HIS ND1 HD1 SINGLE n 1.013 0.0120 0.881 0.0200
HIS CD2 HD2 SINGLE n 1.085 0.0150 0.937 0.0104
HIS CE1 HE1 SINGLE n 1.085 0.0150 0.942 0.0200
HIS NE2 HE2 SINGLE n 1.013 0.0120 0.877 0.0200

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 CA N H 109.992 2.14
HIS CA N H2 109.992 2.14
HIS CA N H3 109.992 2.14
HIS H N H2 109.032 3.00
HIS H N H3 109.032 3.00
HIS H2 N H3 109.032 3.00
HIS N CA C 109.292 1.55
HIS N CA CB 110.573 1.50
HIS N CA HA 108.019 2.27
HIS C CA CB 111.874 3.00
HIS C CA HA 108.290 1.50
HIS CB CA HA 108.890 2.34
HIS CA C O 117.058 3.00
HIS CA C OXT 117.058 3.00
HIS O C OXT 125.883 1.50
HIS CA CB CG 113.931 1.83
HIS CA CB HB3 108.697 1.50
HIS CA CB HB2 108.697 1.50
HIS CG CB HB3 108.948 1.50
HIS CG CB HB2 108.948 1.50
HIS HB3 CB HB2 107.846 2.68
HIS CB CG ND1 122.940 3.00
HIS CB CG CD2 131.173 3.00
HIS ND1 CG CD2 105.887 1.50
HIS CG ND1 CE1 109.313 1.50
HIS CG ND1 HD1 125.337 2.60
HIS CE1 ND1 HD1 125.350 3.00
HIS CG CD2 NE2 107.589 1.50
HIS CG CD2 HD2 126.688 3.00
HIS NE2 CD2 HD2 125.723 3.00
HIS ND1 CE1 NE2 108.287 1.50
HIS ND1 CE1 HE1 125.729 2.42
HIS NE2 CE1 HE1 125.984 1.51
HIS CD2 NE2 CE1 108.930 1.50
HIS CD2 NE2 HE2 125.575 3.00
HIS CE1 NE2 HE2 125.489 3.00

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 -60.000 10.0 3
HIS chi2 CA CB CG CD2 90.000 10.0 6
HIS sp3_sp3_1 C CA N H 180.000 10.0 3
HIS const_17 NE2 CD2 CG ND1 0.000 0.0 1
HIS const_13 CG CD2 NE2 CE1 0.000 0.0 1
HIS const_sp2_sp2_5 NE2 CE1 ND1 CG 0.000 0.0 1
HIS const_sp2_sp2_9 ND1 CE1 NE2 CD2 0.000 0.0 1
HIS const_sp2_sp2_1 CD2 CG ND1 CE1 0.000 0.0 1
HIS sp2_sp3_1 O C CA N 0.000 10.0 6

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_1 CA N C CB positive

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-1 CB 0.020
HIS plan-1 CD2 0.020
HIS plan-1 CE1 0.020
HIS plan-1 CG 0.020
HIS plan-1 HD1 0.020
HIS plan-1 HD2 0.020
HIS plan-1 HE1 0.020
HIS plan-1 HE2 0.020
HIS plan-1 ND1 0.020
HIS plan-1 NE2 0.020
HIS plan-2 C 0.020
HIS plan-2 CA 0.020
HIS plan-2 O 0.020
HIS plan-2 OXT 0.020

loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
HIS SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1cnc[nH+]1"
HIS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O"
HIS SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c[nH+]1)C(O)=O"
HIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N"
HIS SMILES "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)CC(C(=O)O)N"
HIS InChI InChI 1.03 "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1"
HIS InChIKey InChI 1.03 HNDVDQJCIGZPNO-YFKPBYRVSA-O

loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
HIS acedrg 278 "dictionary generator"
HIS acedrg_database 12 "data source"
HIS rdkit 2019.09.1 "Chemoinformatics tool"
HIS refmac5 5.8.0419 "optimization tool"
