TI5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C05 | sing | 1.39Å | 1.39Å | |
| C06 | C04 | sing | 1.51Å | 1.47Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | N01 | sing | 1.33Å | 1.37Å | Aromatic |
| C04 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| N01 | C08 | doub | 1.32Å | 1.36Å | Aromatic |
| C07 | N03 | doub | 1.33Å | 1.37Å | Aromatic |
| C08 | N03 | sing | 1.32Å | 1.37Å | Aromatic |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| N02 | H6 | sing | 0.97Å | 1.00Å | |
| N02 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C05 | C04 | 117.5° | 120.5° |
| N02 | C05 | N01 | 119.7° | 120.5° |
| C05 | N02 | H6 | 109.5° | 120.0° |
| C05 | N02 | H7 | 109.5° | 120.0° |
| C06 | C04 | C05 | 122.1° | 120.9° |
| C06 | C04 | C07 | 120.7° | 120.8° |
| C04 | C06 | H1 | 109.5° | 109.5° |
| C04 | C06 | H2 | 109.5° | 109.5° |
| C04 | C06 | H3 | 109.5° | 109.5° |
| C04 | C05 | N01 | 122.8° | 118.9° |
| C05 | C04 | C07 | 117.2° | 118.3° |
| C05 | N01 | C08 | 115.6° | 120.7° |
| C04 | C07 | N03 | 121.8° | 119.2° |
| C04 | C07 | H4 | 119.1° | 120.4° |
| N01 | C08 | N03 | 126.6° | 121.8° |
| N01 | C08 | H5 | 116.7° | 119.1° |
| C07 | N03 | C08 | 116.0° | 121.0° |
| N03 | C07 | H4 | 119.1° | 120.3° |
| N03 | C08 | H5 | 116.7° | 119.1° |
| H1 | C06 | H2 | 109.5° | 109.4° |
| H1 | C06 | H3 | 109.5° | 109.5° |
| H2 | C06 | H3 | 109.5° | 109.5° |
| H6 | N02 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C05 | C04 | C06 | 0.0° | 0.2° |
| N02 | C05 | C04 | N01 | 179.7° | 179.9° |
| N02 | C05 | C04 | C07 | 179.9° | 180.0° |
| N02 | C05 | N01 | C08 | 179.4° | 180.0° |
| C05 | N02 | H6 | H7 | 120.0° | 180.0° |
| C06 | C04 | C05 | C07 | 179.9° | 179.8° |
| C06 | C04 | C05 | N01 | 179.7° | 179.7° |
| C06 | C04 | C07 | N03 | 179.3° | 179.7° |
| C04 | C06 | H1 | H2 | 120.0° | 120.0° |
| C04 | C06 | H1 | H3 | 120.0° | 120.0° |
| C04 | C06 | H2 | H3 | 120.0° | 120.0° |
| C06 | C04 | C07 | H4 | 0.7° | 0.2° |
| C04 | C05 | N01 | C08 | 0.8° | 0.1° |
| C05 | C04 | C07 | N03 | 0.7° | 0.1° |
| C05 | C04 | C06 | H1 | 90.0° | 90.2° |
| C05 | C04 | C06 | H2 | 150.0° | 29.7° |
| C05 | C04 | C06 | H3 | 30.0° | 149.7° |
| C05 | C04 | C07 | H4 | 179.3° | 180.0° |
| C04 | C05 | N02 | H6 | 179.7° | 0.0° |
| C04 | C05 | N02 | H7 | 60.2° | 180.0° |
| N01 | C05 | C04 | C07 | 0.2° | 0.1° |
| C05 | N01 | C08 | N03 | 0.6° | 0.0° |
| C05 | N01 | C08 | H5 | 179.4° | 180.0° |
| N01 | C05 | N02 | H6 | 0.0° | 180.0° |
| N01 | C05 | N02 | H7 | 120.0° | 0.0° |
| C04 | C07 | N03 | H4 | 180.0° | 180.0° |
| C04 | C07 | N03 | C08 | 0.9° | 0.0° |
| C07 | C04 | C06 | H1 | 90.0° | 90.0° |
| C07 | C04 | C06 | H2 | 30.0° | 150.0° |
| C07 | C04 | C06 | H3 | 149.9° | 30.0° |
| N01 | C08 | N03 | C07 | 0.2° | 0.0° |
| N01 | C08 | N03 | H5 | 180.0° | 179.9° |
| C07 | N03 | C08 | H5 | 179.8° | 180.0° |
| C08 | N03 | C07 | H4 | 179.1° | 180.0° |
| H1 | C06 | H2 | H3 | 120.0° | 120.0° |
