IOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG | CD2 | doub | 1.38Å | 1.42Å | Aromatic |
| CG | CD1 | sing | 1.38Å | 1.42Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.52Å | |
| CD2 | CE2 | sing | 1.38Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CD1 | CE1 | doub | 1.38Å | 1.43Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | doub | 1.38Å | 1.42Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | sing | 1.38Å | 1.42Å | Aromatic |
| CE1 | I | sing | 2.09Å | 2.14Å | |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| O | CB | sing | 1.43Å | 1.44Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD2 | CG | CD1 | 119.2° | 120.0° |
| CD2 | CG | CB | 123.4° | 120.0° |
| CG | CD2 | CE2 | 121.2° | 120.0° |
| CG | CD2 | HD2 | 119.3° | 120.0° |
| CD1 | CG | CB | 117.4° | 120.0° |
| CG | CD1 | CE1 | 120.1° | 120.0° |
| CG | CD1 | HD1 | 119.7° | 120.0° |
| CG | CB | O | 121.7° | 109.5° |
| CG | CB | HB2 | 107.8° | 109.5° |
| CG | CB | HB1 | 107.9° | 109.4° |
| CE2 | CD2 | HD2 | 119.4° | 120.0° |
| CD2 | CE2 | CZ | 119.5° | 120.0° |
| CD2 | CE2 | HE2 | 120.2° | 120.0° |
| CE1 | CD1 | HD1 | 120.2° | 120.0° |
| CD1 | CE1 | CZ | 120.1° | 120.0° |
| CD1 | CE1 | I | 119.7° | 120.0° |
| CZ | CE2 | HE2 | 120.3° | 120.0° |
| CE2 | CZ | CE1 | 119.9° | 120.0° |
| CE2 | CZ | HZ | 120.1° | 120.0° |
| CZ | CE1 | I | 120.2° | 120.0° |
| CE1 | CZ | HZ | 120.1° | 120.0° |
| CB | O | H | 121.7° | 106.8° |
| O | CB | HB2 | 107.9° | 109.5° |
| O | CB | HB1 | 107.8° | 109.5° |
| HB2 | CB | HB1 | 102.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD2 | CG | CD1 | CB | 179.4° | 179.7° |
| CG | CD2 | CE2 | HD2 | 179.9° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.5° |
| CD2 | CG | CD1 | HD1 | 179.9° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CG | CD2 | CE2 | HE2 | 179.9° | 180.0° |
| CD2 | CG | CB | O | 56.0° | 90.0° |
| CD2 | CG | CB | HB2 | 69.3° | 30.0° |
| CD2 | CG | CB | HB1 | 178.7° | 150.0° |
| CD1 | CG | CD2 | CE2 | 0.0° | 0.2° |
| CD1 | CG | CD2 | HD2 | 179.9° | 179.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.5° |
| CG | CD1 | CE1 | CZ | 0.2° | 0.5° |
| CG | CD1 | CE1 | I | 179.6° | 179.7° |
| CD1 | CG | CB | O | 124.6° | 90.3° |
| CD1 | CG | CB | HB2 | 110.1° | 149.7° |
| CD1 | CG | CB | HB1 | 0.7° | 29.7° |
| CB | CG | CD2 | CE2 | 179.3° | 180.0° |
| CB | CG | CD2 | HD2 | 0.6° | 0.0° |
| CB | CG | CD1 | CE1 | 179.2° | 179.8° |
| CB | CG | CD1 | HD1 | 0.7° | 0.2° |
| CG | CB | O | HB2 | 125.3° | 120.0° |
| CG | CB | O | HB1 | 125.3° | 120.0° |
| CG | CB | O | H | 180.0° | 179.9° |
| CG | CB | HB2 | HB1 | 113.4° | 120.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.0° |
| CD2 | CE2 | CZ | HZ | 179.9° | 179.9° |
| HD2 | CD2 | CE2 | CZ | 179.8° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.0° |
| CD1 | CE1 | CZ | CE2 | 0.0° | 0.3° |
| CD1 | CE1 | CZ | I | 179.8° | 179.7° |
| CD1 | CE1 | CZ | HZ | 180.0° | 179.8° |
| HD1 | CD1 | CE1 | CZ | 179.9° | 179.9° |
| HD1 | CD1 | CE1 | I | 0.3° | 0.2° |
| CE2 | CZ | CE1 | HZ | 180.0° | 180.0° |
| CE2 | CZ | CE1 | I | 179.7° | 180.0° |
| HE2 | CE2 | CZ | CE1 | 180.0° | 180.0° |
| HE2 | CE2 | CZ | HZ | 0.1° | 0.1° |
| I | CE1 | CZ | HZ | 0.3° | 0.1° |
| O | CB | HB2 | HB1 | 113.4° | 120.1° |
| H | O | CB | HB2 | 54.7° | 60.1° |
| H | O | CB | HB1 | 54.7° | 60.0° |
