3NT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | N3 | sing | 1.48Å | 1.36Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C7 | H7C3 | sing | 1.09Å | 1.12Å | |
| N3 | O1N | doub | 1.22Å | 1.25Å | |
| N3 | O2N | sing | 1.22Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C2 | C1 | C7 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | C7 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C1 | C7 | H7C1 | 119.7° | 109.4° |
| C1 | C7 | H7C2 | 108.5° | 109.5° |
| C1 | C7 | H7C3 | 108.6° | 109.4° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | N3 | 118.3° | 120.0° |
| C4 | C3 | N3 | 122.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C3 | N3 | O1N | 118.6° | 120.0° |
| C3 | N3 | O2N | 122.2° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| H7C1 | C7 | H7C2 | 108.5° | 109.5° |
| H7C1 | C7 | H7C3 | 108.5° | 109.5° |
| H7C2 | C7 | H7C3 | 101.5° | 109.5° |
| O1N | N3 | O2N | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.4° |
| C1 | C2 | C3 | N3 | 179.7° | 179.8° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C2 | C1 | C6 | H6 | 179.8° | 179.8° |
| C2 | C1 | C7 | H7C1 | 180.0° | 90.3° |
| C2 | C1 | C7 | H7C2 | 54.7° | 29.7° |
| C2 | C1 | C7 | H7C3 | 54.8° | 149.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | C7 | H7C1 | 0.4° | 90.0° |
| C6 | C1 | C7 | H7C2 | 125.7° | 150.0° |
| C6 | C1 | C7 | H7C3 | 124.9° | 30.0° |
| C7 | C1 | C2 | C3 | 179.7° | 179.8° |
| C7 | C1 | C2 | H2 | 0.3° | 0.2° |
| C7 | C1 | C6 | C5 | 179.8° | 180.0° |
| C7 | C1 | C6 | H6 | 0.2° | 0.0° |
| C1 | C7 | H7C1 | H7C2 | 125.2° | 120.0° |
| C1 | C7 | H7C1 | H7C3 | 125.3° | 120.0° |
| C1 | C7 | H7C2 | H7C3 | 114.2° | 120.0° |
| C2 | C3 | C4 | N3 | 179.6° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | N3 | O1N | 18.6° | 179.9° |
| C2 | C3 | N3 | O2N | 160.8° | 0.2° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | N3 | 0.3° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | N3 | O1N | 161.0° | 0.1° |
| C4 | C3 | N3 | O2N | 19.6° | 180.0° |
| N3 | C3 | C4 | C5 | 179.7° | 180.0° |
| N3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C3 | N3 | O1N | O2N | 179.5° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H7C1 | C7 | H7C2 | H7C3 | 114.2° | 120.0° |
