#
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 21 11 . 
#
data_comp_HIS
_chem_comp.pdbx_type        HETAIN
#

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_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
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
HIS N   N   N NT3  1  33.598 42.703 -4.639 33.598 42.703 -4.639
HIS CA  CA  C CH1  0  33.457 41.660 -5.697 33.457 41.660 -5.697
HIS C   C   C C    0  33.789 42.277 -7.064 33.789 42.277 -7.064
HIS O   O   O O    0  33.232 43.358 -7.372 33.232 43.358 -7.372
HIS CB  CB  C CH2  0  32.061 41.019 -5.666 32.061 41.019 -5.666
HIS CG  CG  C CR5  0  31.885 39.880 -6.618 31.885 39.880 -6.618
HIS ND1 ND1 N NR15 1  32.379 38.614 -6.387 32.379 38.614 -6.387
HIS CD2 CD2 C CR15 0  31.270 39.825 -7.807 31.270 39.825 -7.807
HIS CE1 CE1 C CR15 0  32.065 37.829 -7.408 32.065 37.829 -7.408
HIS NE2 NE2 N NR15 0  31.391 38.544 -8.281 31.391 38.544 -8.281
HIS OXT OXT O OC   -1 34.600 41.647 -7.779 34.600 41.647 -7.779
HIS H   H   H H    0  33.428 42.357 -3.823 33.428 42.357 -3.823
HIS H2  H2  H H    0  33.032 43.390 -4.793 33.032 43.390 -4.793
HIS H3  H3  H H    0  34.441 43.025 -4.638 34.441 43.025 -4.638
HIS HA  HA  H H    0  34.125 40.955 -5.507 34.125 40.955 -5.507
HIS HB3 HB3 H H    0  31.395 41.710 -5.872 31.395 41.710 -5.872
HIS HB2 HB2 H H    0  31.883 40.700 -4.754 31.883 40.700 -4.754
HIS HD1 HD1 H H    0  32.832 38.361 -5.674 32.832 38.361 -5.674
HIS HD2 HD2 H H    0  30.832 40.529 -8.243 30.832 40.529 -8.243
HIS HE1 HE1 H H    0  32.286 36.917 -7.491 32.286 36.917 -7.491
HIS HE2 HE2 H H    0  31.071 38.249 -9.043 31.071 38.249 -9.043

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.value_order
_chem_comp_bond.pdbx_aromatic_flag
_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  20.0 6
HIS sp3_sp3_1 C   CA  N   H   180.000 10.0 3
HIS const_0   NE2 CD2 CG  ND1 0.000   0.0  1
HIS const_1   CG  CD2 NE2 CE1 0.000   0.0  1
HIS const_2   NE2 CE1 ND1 CG  0.000   0.0  1
HIS const_3   ND1 CE1 NE2 CD2 0.000   0.0  1
HIS const_4   CD2 CG  ND1 CE1 0.000   0.0  1
HIS sp2_sp3_1 O   C   CA  N   0.000   20.0 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_
_chem_comp_ring_atom.comp_id
_chem_comp_ring_atom.ring_serial_number
_chem_comp_ring_atom.atom_id
_chem_comp_ring_atom.is_aromatic_ring
HIS ring-1 CG  NO
HIS ring-1 ND1 NO
HIS ring-1 CD2 NO
HIS ring-1 CE1 NO
HIS ring-1 NE2 NO

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_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
HIS     acedrg               290         "dictionary generator"                  
HIS     acedrg_database      12          "data source"                           
HIS     rdkit                2019.09.1   "Chemoinformatics tool"
HIS servalcat 0.4.57 'optimization tool'
