T63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C1 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 121.0° | 120.8° |
| O | C | C3 | 120.9° | 120.8° |
| C | O | H5 | 109.5° | 114.0° |
| C | C1 | N | 122.5° | 119.1° |
| C1 | C | C3 | 116.7° | 118.5° |
| C | C1 | H6 | 118.8° | 120.4° |
| C1 | N | C2 | 116.3° | 120.8° |
| N | C1 | H6 | 118.7° | 120.4° |
| C | C3 | N1 | 122.5° | 119.1° |
| C | C3 | H7 | 118.7° | 120.4° |
| N | C2 | N1 | 125.8° | 121.7° |
| N | C2 | C4 | 117.1° | 119.2° |
| C3 | N1 | C2 | 116.3° | 120.8° |
| N1 | C3 | H7 | 118.8° | 120.4° |
| N1 | C2 | C4 | 117.1° | 119.2° |
| C2 | C4 | C5 | 120.9° | 120.1° |
| C2 | C4 | C9 | 120.8° | 120.1° |
| C5 | C4 | C9 | 118.2° | 119.8° |
| C4 | C5 | C6 | 120.7° | 119.8° |
| C4 | C5 | H1 | 119.7° | 120.1° |
| C4 | C9 | C8 | 120.7° | 119.8° |
| C4 | C9 | H8 | 119.6° | 120.1° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C6 | C5 | H1 | 119.7° | 120.1° |
| C5 | C6 | H2 | 119.8° | 119.9° |
| C9 | C8 | C7 | 120.3° | 120.2° |
| C9 | C8 | H4 | 119.8° | 119.9° |
| C8 | C9 | H8 | 119.7° | 120.1° |
| C6 | C7 | C8 | 119.8° | 120.2° |
| C7 | C6 | H2 | 119.8° | 119.9° |
| C6 | C7 | H3 | 120.1° | 119.9° |
| C8 | C7 | H3 | 120.1° | 119.9° |
| C7 | C8 | H4 | 119.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C3 | 166.5° | 179.9° |
| O | C | C1 | N | 166.4° | 180.0° |
| O | C | C3 | N1 | 166.7° | 180.0° |
| O | C | C1 | H6 | 13.6° | 0.1° |
| O | C | C3 | H7 | 13.3° | 0.0° |
| C | C1 | N | H6 | 180.0° | 180.0° |
| C | C1 | N | C2 | 0.0° | 0.0° |
| C1 | C | C3 | N1 | 0.2° | 0.0° |
| C1 | C | O | H5 | 180.0° | 90.0° |
| C1 | C | C3 | H7 | 179.8° | 179.9° |
| N | C1 | C | C3 | 0.1° | 0.0° |
| C1 | N | C2 | N1 | 0.4° | 0.0° |
| C1 | N | C2 | C4 | 179.2° | 180.0° |
| C | C3 | N1 | H7 | 180.0° | 179.9° |
| C | C3 | N1 | C2 | 0.5° | 0.0° |
| C3 | C | O | H5 | 14.1° | 90.0° |
| C3 | C | C1 | H6 | 179.9° | 180.0° |
| N | C2 | N1 | C3 | 0.6° | 0.0° |
| N | C2 | N1 | C4 | 179.6° | 180.0° |
| N | C2 | C4 | C5 | 38.5° | 180.0° |
| N | C2 | C4 | C9 | 145.3° | 0.3° |
| C2 | N | C1 | H6 | 180.0° | 180.0° |
| C3 | N1 | C2 | C4 | 179.0° | 180.0° |
| N1 | C2 | C4 | C5 | 141.9° | 0.0° |
| N1 | C2 | C4 | C9 | 34.4° | 179.8° |
| C2 | N1 | C3 | H7 | 179.5° | 179.9° |
| C2 | C4 | C5 | C9 | 176.3° | 179.8° |
| C2 | C4 | C5 | C6 | 174.9° | 179.7° |
| C2 | C4 | C9 | C8 | 175.1° | 179.7° |
| C2 | C4 | C5 | H1 | 5.1° | 0.3° |
| C2 | C4 | C9 | H8 | 4.9° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 1.3° | 0.1° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C4 | C5 | C6 | H2 | 179.3° | 180.0° |
| C5 | C4 | C9 | H8 | 178.7° | 180.0° |
| C9 | C4 | C5 | C6 | 1.4° | 0.1° |
| C4 | C9 | C8 | H8 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C4 | C5 | H1 | 178.6° | 180.0° |
| C4 | C9 | C8 | H4 | 179.6° | 179.9° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H3 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 179.3° | 180.0° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| C8 | C7 | C6 | H2 | 179.8° | 179.9° |
| C7 | C8 | C9 | H8 | 179.6° | 179.9° |
| H1 | C5 | C6 | H2 | 0.7° | 0.1° |
| H2 | C6 | C7 | H3 | 0.2° | 0.0° |
| H3 | C7 | C8 | H4 | 0.3° | 0.1° |
| H4 | C8 | C9 | H8 | 0.5° | 0.0° |
