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
ARG ARG ARGININE peptide 27 12 .

data_comp_ARG
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
ARG N N NT3 1 70.130 14.992 90.045
ARG CA C CH1 0 70.443 14.368 91.360
ARG C C C 0 71.906 13.892 91.367
ARG O O O 0 72.245 13.075 90.483
ARG CB C CH2 0 69.504 13.191 91.652
ARG CG C CH2 0 68.033 13.562 91.785
ARG CD C CH2 0 67.166 12.373 92.178
ARG NE N NC1 0 67.123 11.321 91.154
ARG CZ C C 0 66.488 10.157 91.270
ARG NH1 N NC2 0 65.818 9.861 92.371
ARG NH2 N NC2 1 66.525 9.285 90.278
ARG OXT O OC -1 72.653 14.357 92.256
ARG H H H 0 70.064 14.355 89.409
ARG H2 H H 0 70.776 15.575 89.808
ARG H3 H H 0 69.349 15.441 90.092
ARG HA H H 0 70.328 15.054 92.065
ARG HB3 H H 0 69.794 12.761 92.485
ARG HB2 H H 0 69.597 12.533 90.931
ARG HG3 H H 0 67.712 13.922 90.930
ARG HG2 H H 0 67.938 14.265 92.464
ARG HD3 H H 0 66.255 12.690 92.348
ARG HD2 H H 0 67.510 11.993 93.012
ARG HE H H 0 67.542 11.468 90.404
ARG HH11 H H 0 66.247 9.797 93.142
ARG HH12 H H 0 64.945 9.729 92.332
ARG HH21 H H 0 66.438 9.566 89.444
ARG HH22 H H 0 66.637 8.426 90.452

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
ARG N n/a CA START
ARG H N . .
ARG H2 N . .
ARG H3 N . .
ARG CA N C .
ARG HA CA . .
ARG CB CA CG .
ARG HB3 CB . .
ARG HB2 CB . .
ARG CG CB CD .
ARG HG3 CG . .
ARG HG2 CG . .
ARG CD CG NE .
ARG HD3 CD . .
ARG HD2 CD . .
ARG NE CD CZ .
ARG HE NE . .
ARG CZ NE NH2 .
ARG NH1 CZ HH12 .
ARG HH11 NH1 . .
ARG HH12 NH1 . .
ARG NH2 CZ HH22 .
ARG HH21 NH2 . .
ARG HH22 NH2 . .
ARG C CA . END
ARG O C . .
ARG OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
ARG N N(CCCH)(H)3
ARG CA C(CCHH)(NH3)(COO)(H)
ARG C C(CCHN)(O)2
ARG O O(CCO)
ARG CB C(CCHH)(CCHN)(H)2
ARG CG C(CCHH)(CHHN)(H)2
ARG CD C(CCHH)(NCH)(H)2
ARG NE N(CCHH)(CNN)(H)
ARG CZ C(NCH)(NHH)2
ARG NH1 N(CNN)(H)2
ARG NH2 N(CNN)(H)2
ARG OXT O(CCO)
ARG H H(NCHH)
ARG H2 H(NCHH)
ARG H3 H(NCHH)
ARG HA H(CCCN)
ARG HB3 H(CCCH)
ARG HB2 H(CCCH)
ARG HG3 H(CCCH)
ARG HG2 H(CCCH)
ARG HD3 H(CCHN)
ARG HD2 H(CCHN)
ARG HE H(NCC)
ARG HH11 H(NCH)
ARG HH12 H(NCH)
ARG HH21 H(NCH)
ARG HH22 H(NCH)

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
ARG N CA SINGLE n 1.487 0.0100 1.487 0.0100
ARG CA C SINGLE n 1.538 0.0113 1.538 0.0113
ARG CA CB SINGLE n 1.533 0.0100 1.533 0.0100
ARG C O DOUBLE n 1.251 0.0183 1.251 0.0183
ARG C OXT SINGLE n 1.251 0.0183 1.251 0.0183
ARG CB CG SINGLE n 1.522 0.0100 1.522 0.0100
ARG CG CD SINGLE n 1.521 0.0200 1.521 0.0200
ARG CD NE SINGLE n 1.467 0.0100 1.467 0.0100
ARG NE CZ SINGLE n 1.327 0.0153 1.327 0.0153
ARG CZ NH1 SINGLE n 1.321 0.0134 1.321 0.0134
ARG CZ NH2 DOUBLE n 1.321 0.0134 1.321 0.0134
ARG N H SINGLE n 1.018 0.0520 0.902 0.0102
ARG N H2 SINGLE n 1.018 0.0520 0.902 0.0102
ARG N H3 SINGLE n 1.018 0.0520 0.902 0.0102
ARG CA HA SINGLE n 1.092 0.0100 0.991 0.0200
ARG CB HB3 SINGLE n 1.092 0.0100 0.981 0.0141
ARG CB HB2 SINGLE n 1.092 0.0100 0.981 0.0141
ARG CG HG3 SINGLE n 1.092 0.0100 0.982 0.0161
ARG CG HG2 SINGLE n 1.092 0.0100 0.982 0.0161
ARG CD HD3 SINGLE n 1.092 0.0100 0.979 0.0175
ARG CD HD2 SINGLE n 1.092 0.0100 0.979 0.0175
ARG NE HE SINGLE n 1.013 0.0120 0.871 0.0200
ARG NH1 HH11 SINGLE n 1.013 0.0120 0.884 0.0200
ARG NH1 HH12 SINGLE n 1.013 0.0120 0.884 0.0200
ARG NH2 HH21 SINGLE n 1.013 0.0120 0.884 0.0200
ARG NH2 HH22 SINGLE n 1.013 0.0120 0.884 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
ARG CA N H 109.990 3.00
ARG CA N H2 109.990 3.00
ARG CA N H3 109.990 3.00
ARG H N H2 109.032 3.00
ARG H N H3 109.032 3.00
ARG H2 N H3 109.032 3.00
ARG N CA C 109.258 1.50
ARG N CA CB 110.440 2.46
ARG N CA HA 108.387 1.58
ARG C CA CB 111.059 3.00
ARG C CA HA 108.774 1.79
ARG CB CA HA 109.080 2.33
ARG CA C O 117.148 1.60
ARG CA C OXT 117.148 1.60
ARG O C OXT 125.704 1.50
ARG CA CB CG 114.160 3.00
ARG CA CB HB3 108.677 1.74
ARG CA CB HB2 108.677 1.74
ARG CG CB HB3 108.721 1.50
ARG CG CB HB2 108.721 1.50
ARG HB3 CB HB2 107.655 1.50
ARG CB CG CD 112.025 3.00
ARG CB CG HG3 109.216 1.64
ARG CB CG HG2 109.216 1.64
ARG CD CG HG3 108.991 1.50
ARG CD CG HG2 108.991 1.50
ARG HG3 CG HG2 107.958 2.23
ARG CG CD NE 112.275 3.00
ARG CG CD HD3 109.172 2.35
ARG CG CD HD2 109.172 2.35
ARG NE CD HD3 109.193 1.50
ARG NE CD HD2 109.193 1.50
ARG HD3 CD HD2 107.932 1.94
ARG CD NE CZ 124.614 2.32
ARG CD NE HE 117.935 2.37
ARG CZ NE HE 117.451 2.77
ARG NE CZ NH1 120.032 1.90
ARG NE CZ NH2 120.032 1.90
ARG NH1 CZ NH2 119.937 1.95
ARG CZ NH1 HH11 119.775 3.00
ARG CZ NH1 HH12 119.775 3.00
ARG HH11 NH1 HH12 120.450 3.00
ARG CZ NH2 HH21 119.775 3.00
ARG CZ NH2 HH22 119.775 3.00
ARG HH21 NH2 HH22 120.450 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
ARG chi1 N CA CB CG -60.000 10.0 3
ARG chi2 CA CB CG CD 180.000 10.0 3
ARG chi3 CB CG CD NE 60.000 10.0 3
ARG chi4 CG CD NE CZ 180.000 10.0 6
ARG chi5 CD NE CZ NH2 0.000 5.0 2
ARG hh1 NE CZ NH1 HH12 0.000 5.0 2
ARG hh2 NE CZ NH2 HH22 0.000 5.0 2
ARG sp3_sp3_1 C CA N H 180.000 10.0 3
ARG 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
ARG 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
ARG plan-1 C 0.020
ARG plan-1 CA 0.020
ARG plan-1 O 0.020
ARG plan-1 OXT 0.020
ARG plan-2 CD 0.020
ARG plan-2 CZ 0.020
ARG plan-2 HE 0.020
ARG plan-2 NE 0.020
ARG plan-3 CZ 0.020
ARG plan-3 NE 0.020
ARG plan-3 NH1 0.020
ARG plan-3 NH2 0.020
ARG plan-4 CZ 0.020
ARG plan-4 HH11 0.020
ARG plan-4 HH12 0.020
ARG plan-4 NH1 0.020
ARG plan-5 CZ 0.020
ARG plan-5 HH21 0.020
ARG plan-5 HH22 0.020
ARG plan-5 NH2 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
ARG SMILES ACDLabs 10.04 O=C(O)C(N)CCCN\C(=[NH2+])N
ARG SMILES_CANONICAL CACTVS 3.341 N[C@@H](CCCNC(N)=[NH2+])C(O)=O
ARG SMILES CACTVS 3.341 N[CH](CCCNC(N)=[NH2+])C(O)=O
ARG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
ARG SMILES "OpenEye OEToolkits" 1.5.0 C(CC(C(=O)O)N)CNC(=[NH2+])N
ARG InChI InChI 1.03 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
ARG InChIKey InChI 1.03 ODKSFYDXXFIFQN-BYPYZUCNSA-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
ARG acedrg 278 "dictionary generator"
ARG acedrg_database 12 "data source"
ARG rdkit 2019.09.1 "Chemoinformatics tool"
ARG refmac5 5.8.0419 "optimization tool"
