TIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SG1 | CB1 | sing | 1.81Å | 1.81Å | |
| SG1 | HG | sing | 1.34Å | 0.68Å | |
| CB1 | CA1 | sing | 1.53Å | 1.54Å | |
| CB1 | HB11 | sing | 1.09Å | 1.08Å | |
| CB1 | HB12 | sing | 1.09Å | 1.09Å | |
| CA1 | C | sing | 1.51Å | 1.53Å | |
| CA1 | CB2 | sing | 1.53Å | 1.54Å | |
| CA1 | HA11 | sing | 1.09Å | 1.09Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| CB2 | CG2 | sing | 1.51Å | 1.52Å | |
| CB2 | HB21 | sing | 1.09Å | 1.09Å | |
| CB2 | HB22 | sing | 1.09Å | 1.09Å | |
| CG2 | CD1 | doub | 1.38Å | 1.41Å | Aromatic |
| CG2 | CD2 | sing | 1.38Å | 1.41Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.41Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.41Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.41Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.38Å | 1.41Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| N | CA2 | sing | 1.46Å | 1.46Å | |
| N | HN | sing | 0.97Å | 1.01Å | |
| CA2 | C1 | sing | 1.51Å | 1.53Å | |
| CA2 | HA21 | sing | 1.09Å | 1.09Å | |
| CA2 | HA22 | sing | 1.09Å | 1.09Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | OH | sing | 1.34Å | 1.25Å | |
| OH | HOH1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB1 | SG1 | HG | 94.3° | 100.0° |
| SG1 | CB1 | CA1 | 117.8° | 109.5° |
| SG1 | CB1 | HB11 | 106.4° | 109.5° |
| SG1 | CB1 | HB12 | 107.1° | 109.5° |
| CA1 | CB1 | HB11 | 108.9° | 109.5° |
| CA1 | CB1 | HB12 | 108.8° | 109.5° |
| CB1 | CA1 | C | 112.9° | 109.5° |
| CB1 | CA1 | CB2 | 110.3° | 109.4° |
| CB1 | CA1 | HA11 | 106.5° | 109.5° |
| HB11 | CB1 | HB12 | 107.5° | 109.4° |
| C | CA1 | CB2 | 109.9° | 109.5° |
| C | CA1 | HA11 | 108.4° | 109.5° |
| CA1 | C | O | 120.5° | 120.1° |
| CA1 | C | N | 116.5° | 120.0° |
| CB2 | CA1 | HA11 | 108.7° | 109.5° |
| CA1 | CB2 | CG2 | 113.5° | 109.4° |
| CA1 | CB2 | HB21 | 110.3° | 109.5° |
| CA1 | CB2 | HB22 | 109.7° | 109.5° |
| O | C | N | 123.1° | 119.9° |
| C | N | CA2 | 124.9° | 120.1° |
| C | N | HN | 118.2° | 119.9° |
| CG2 | CB2 | HB21 | 110.1° | 109.5° |
| CG2 | CB2 | HB22 | 107.6° | 109.5° |
| CB2 | CG2 | CD1 | 119.4° | 120.1° |
| CB2 | CG2 | CD2 | 120.8° | 120.0° |
| HB21 | CB2 | HB22 | 105.2° | 109.5° |
| CD1 | CG2 | CD2 | 119.7° | 120.0° |
| CG2 | CD1 | CE1 | 120.3° | 120.1° |
| CG2 | CD1 | HD1 | 120.0° | 120.0° |
| CG2 | CD2 | CE2 | 120.0° | 120.0° |
| CG2 | CD2 | HD2 | 120.3° | 120.0° |
| CE1 | CD1 | HD1 | 119.7° | 120.0° |
| CD1 | CE1 | CZ | 119.8° | 119.9° |
| CD1 | CE1 | HE1 | 119.8° | 120.0° |
| CE2 | CD2 | HD2 | 119.7° | 120.0° |
| CD2 | CE2 | CZ | 120.0° | 120.0° |
| CD2 | CE2 | HE2 | 119.7° | 119.9° |
| CZ | CE1 | HE1 | 120.4° | 120.1° |
| CE1 | CZ | CE2 | 120.1° | 120.0° |
| CE1 | CZ | HZ | 119.6° | 119.9° |
| CZ | CE2 | HE2 | 120.3° | 120.0° |
| CE2 | CZ | HZ | 120.3° | 120.0° |
| CA2 | N | HN | 116.9° | 120.0° |
| N | CA2 | C1 | 110.6° | 109.6° |
| N | CA2 | HA21 | 107.9° | 109.5° |
| N | CA2 | HA22 | 110.9° | 109.5° |
| C1 | CA2 | HA21 | 110.6° | 109.5° |
| C1 | CA2 | HA22 | 108.8° | 109.4° |
| CA2 | C1 | O1 | 117.2° | 119.9° |
| CA2 | C1 | OH | 117.3° | 120.0° |
| HA21 | CA2 | HA22 | 108.0° | 109.4° |
| O1 | C1 | OH | 125.5° | 120.0° |
| C1 | OH | HOH1 | 117.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SG1 | CB1 | CA1 | HB11 | 121.2° | 120.1° |
| SG1 | CB1 | CA1 | HB12 | 121.9° | 120.0° |
| SG1 | CB1 | HB11 | HB12 | 114.5° | 120.0° |
| SG1 | CB1 | CA1 | C | 50.0° | 174.3° |
| SG1 | CB1 | CA1 | CB2 | 173.3° | 65.7° |
| SG1 | CB1 | CA1 | HA11 | 68.9° | 54.3° |
| HG | SG1 | CB1 | CA1 | 177.8° | 180.0° |
| HG | SG1 | CB1 | HB11 | 55.3° | 60.0° |
| HG | SG1 | CB1 | HB12 | 59.4° | 60.0° |
| CA1 | CB1 | HB11 | HB12 | 117.7° | 119.9° |
| CB1 | CA1 | C | CB2 | 123.5° | 120.0° |
| CB1 | CA1 | C | HA11 | 117.8° | 120.0° |
| CB1 | CA1 | CB2 | HA11 | 116.5° | 120.0° |
| CB1 | CA1 | C | O | 123.8° | 59.1° |
| CB1 | CA1 | C | N | 56.9° | 120.9° |
| CB1 | CA1 | CB2 | CG2 | 157.4° | 175.9° |
| CB1 | CA1 | CB2 | HB21 | 78.5° | 55.9° |
| CB1 | CA1 | CB2 | HB22 | 36.9° | 64.1° |
| HB11 | CB1 | CA1 | C | 71.2° | 54.2° |
| HB11 | CB1 | CA1 | CB2 | 52.1° | 174.2° |
| HB11 | CB1 | CA1 | HA11 | 169.9° | 65.8° |
| HB12 | CB1 | CA1 | C | 171.9° | 65.7° |
| HB12 | CB1 | CA1 | CB2 | 64.8° | 54.3° |
| HB12 | CB1 | CA1 | HA11 | 53.0° | 174.3° |
| C | CA1 | CB2 | HA11 | 118.5° | 120.0° |
| CA1 | C | O | N | 179.2° | 179.9° |
| C | CA1 | CB2 | CG2 | 77.6° | 64.1° |
| C | CA1 | CB2 | HB21 | 46.5° | 175.9° |
| C | CA1 | CB2 | HB22 | 162.0° | 55.9° |
| CA1 | C | N | CA2 | 174.5° | 180.0° |
| CA1 | C | N | HN | 2.3° | 0.0° |
| CB2 | CA1 | C | O | 112.6° | 60.9° |
| CB2 | CA1 | C | N | 66.6° | 119.1° |
| CA1 | CB2 | CG2 | HB21 | 124.2° | 120.0° |
| CA1 | CB2 | CG2 | HB22 | 121.6° | 120.0° |
| CA1 | CB2 | HB21 | HB22 | 118.3° | 120.0° |
| CA1 | CB2 | CG2 | CD1 | 75.3° | 86.6° |
| CA1 | CB2 | CG2 | CD2 | 103.7° | 93.7° |
| HA11 | CA1 | C | O | 6.0° | 179.1° |
| HA11 | CA1 | C | N | 174.8° | 0.9° |
| HA11 | CA1 | CB2 | CG2 | 40.9° | 55.9° |
| HA11 | CA1 | CB2 | HB21 | 165.0° | 64.1° |
| HA11 | CA1 | CB2 | HB22 | 79.5° | 176.0° |
| O | C | N | CA2 | 4.6° | 0.0° |
| O | C | N | HN | 178.6° | 180.0° |
| C | N | CA2 | HN | 176.8° | 180.0° |
| C | N | CA2 | C1 | 162.9° | 180.0° |
| C | N | CA2 | HA21 | 76.1° | 60.0° |
| C | N | CA2 | HA22 | 42.1° | 60.0° |
| CG2 | CB2 | HB21 | HB22 | 115.7° | 120.0° |
| CB2 | CG2 | CD1 | CD2 | 179.0° | 179.7° |
| CB2 | CG2 | CD1 | CE1 | 177.7° | 180.0° |
| CB2 | CG2 | CD1 | HD1 | 1.3° | 0.0° |
| CB2 | CG2 | CD2 | CE2 | 179.6° | 179.8° |
| CB2 | CG2 | CD2 | HD2 | 0.2° | 0.2° |
| HB21 | CB2 | CG2 | CD1 | 160.5° | 33.4° |
| HB21 | CB2 | CG2 | CD2 | 20.5° | 146.3° |
| HB22 | CB2 | CG2 | CD1 | 46.3° | 153.4° |
| HB22 | CB2 | CG2 | CD2 | 134.7° | 26.3° |
| CG2 | CD1 | CE1 | HD1 | 179.1° | 180.0° |
| CD1 | CG2 | CD2 | CE2 | 0.6° | 0.5° |
| CD1 | CG2 | CD2 | HD2 | 178.8° | 179.9° |
| CG2 | CD1 | CE1 | CZ | 1.6° | 0.0° |
| CG2 | CD1 | CE1 | HE1 | 178.0° | 179.9° |
| CD2 | CG2 | CD1 | CE1 | 1.2° | 0.3° |
| CD2 | CG2 | CD1 | HD1 | 179.7° | 179.8° |
| CG2 | CD2 | CE2 | HD2 | 179.4° | 179.6° |
| CG2 | CD2 | CE2 | CZ | 2.1° | 0.4° |
| CG2 | CD2 | CE2 | HE2 | 178.8° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 179.5° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.0° |
| CD1 | CE1 | CZ | HZ | 179.3° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 179.4° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 1.1° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 1.8° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 179.1° | 179.8° |
| CD2 | CE2 | CZ | HZ | 177.5° | 179.9° |
| HD2 | CD2 | CE2 | CZ | 177.3° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 1.8° | 0.1° |
| CE1 | CZ | CE2 | HZ | 179.2° | 179.9° |
| CE1 | CZ | CE2 | HE2 | 179.2° | 179.9° |
| HE1 | CE1 | CZ | CE2 | 179.5° | 180.0° |
| HE1 | CE1 | CZ | HZ | 0.3° | 0.0° |
| HE2 | CE2 | CZ | HZ | 1.6° | 0.0° |
| N | CA2 | C1 | HA21 | 119.5° | 120.1° |
| N | CA2 | C1 | HA22 | 122.0° | 120.0° |
| N | CA2 | HA21 | HA22 | 119.9° | 120.0° |
| N | CA2 | C1 | O1 | 64.5° | 0.1° |
| N | CA2 | C1 | OH | 115.7° | 180.0° |
| HN | N | CA2 | C1 | 20.3° | 0.0° |
| HN | N | CA2 | HA21 | 100.8° | 120.0° |
| HN | N | CA2 | HA22 | 141.1° | 120.0° |
| C1 | CA2 | HA21 | HA22 | 119.0° | 119.9° |
| CA2 | C1 | O1 | OH | 179.8° | 179.9° |
| CA2 | C1 | OH | HOH1 | 180.0° | 180.0° |
| HA21 | CA2 | C1 | O1 | 176.0° | 120.0° |
| HA21 | CA2 | C1 | OH | 3.8° | 59.9° |
| HA22 | CA2 | C1 | O1 | 57.5° | 120.1° |
| HA22 | CA2 | C1 | OH | 122.3° | 60.0° |
| O1 | C1 | OH | HOH1 | 0.2° | 0.1° |
