H3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C12 | doub | 1.37Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.36Å | 1.34Å | Aromatic |
| C12 | C4 | sing | 1.48Å | 1.48Å | |
| N13 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 131.4° | 125.7° |
| C2 | C1 | N3 | 122.0° | 125.7° |
| C1 | C2 | H21C | 109.5° | 109.5° |
| C1 | C2 | H22C | 109.5° | 109.5° |
| C1 | C2 | H23C | 109.5° | 109.5° |
| C3 | C1 | N3 | 106.5° | 108.6° |
| C1 | C3 | C12 | 106.0° | 107.9° |
| C1 | C3 | H3 | 127.0° | 126.1° |
| C1 | N3 | N13 | 112.4° | 108.5° |
| C3 | C12 | N13 | 110.3° | 107.3° |
| C3 | C12 | C4 | 128.6° | 126.4° |
| C12 | C3 | H3 | 127.0° | 126.0° |
| C9 | C7 | C4 | 120.5° | 119.9° |
| C7 | C9 | C11 | 120.2° | 120.2° |
| C9 | C7 | H7 | 119.8° | 120.1° |
| C7 | C9 | H9 | 119.9° | 119.9° |
| C7 | C4 | C8 | 118.7° | 119.7° |
| C7 | C4 | C12 | 120.7° | 120.1° |
| C4 | C7 | H7 | 119.8° | 120.1° |
| C10 | C8 | C4 | 120.5° | 119.9° |
| C8 | C10 | C11 | 120.3° | 120.1° |
| C10 | C8 | H8 | 119.8° | 120.0° |
| C8 | C10 | H10 | 119.9° | 120.0° |
| C8 | C4 | C12 | 120.5° | 120.1° |
| C4 | C8 | H8 | 119.8° | 120.1° |
| C9 | C11 | C10 | 119.8° | 120.3° |
| C11 | C9 | H9 | 119.9° | 120.0° |
| C9 | C11 | H11 | 120.1° | 119.9° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | H11 | 120.1° | 119.8° |
| N13 | C12 | C4 | 121.1° | 126.3° |
| C12 | N13 | N3 | 104.7° | 107.7° |
| C12 | N13 | H13 | 127.7° | 126.2° |
| N3 | N13 | H13 | 127.7° | 126.1° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H21C | C2 | H23C | 109.4° | 109.4° |
| H22C | C2 | H23C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N3 | 178.0° | 179.8° |
| C2 | C1 | C3 | C12 | 177.2° | 180.0° |
| C2 | C1 | N3 | N13 | 177.7° | 179.9° |
| C1 | C2 | H21C | H22C | 120.0° | 120.0° |
| C1 | C2 | H21C | H23C | 120.0° | 120.0° |
| C1 | C2 | H22C | H23C | 120.0° | 120.0° |
| C2 | C1 | C3 | H3 | 2.8° | 0.1° |
| C1 | C3 | C12 | H3 | 180.0° | 180.0° |
| C1 | C3 | C12 | N13 | 0.9° | 0.0° |
| C1 | C3 | C12 | C4 | 176.6° | 180.0° |
| C3 | C1 | N3 | N13 | 0.5° | 0.3° |
| C3 | C1 | C2 | H21C | 177.7° | 90.0° |
| C3 | C1 | C2 | H22C | 62.3° | 150.0° |
| C3 | C1 | C2 | H23C | 57.7° | 30.0° |
| N3 | C1 | C3 | C12 | 0.8° | 0.2° |
| C1 | N3 | N13 | C12 | 0.1° | 0.3° |
| N3 | C1 | C2 | H21C | 0.0° | 90.3° |
| N3 | C1 | C2 | H22C | 120.0° | 29.7° |
| N3 | C1 | C2 | H23C | 120.0° | 149.7° |
| N3 | C1 | C3 | H3 | 179.2° | 179.8° |
| C1 | N3 | N13 | H13 | 179.9° | 179.8° |
| C3 | C12 | C4 | C7 | 154.2° | 180.0° |
| C3 | C12 | C4 | C8 | 24.3° | 0.0° |
| C3 | C12 | N13 | C4 | 177.7° | 180.0° |
| C3 | C12 | N13 | N3 | 0.6° | 0.2° |
| C3 | C12 | N13 | H13 | 179.4° | 179.9° |
| C9 | C7 | C4 | H7 | 180.0° | 179.7° |
| C9 | C7 | C4 | C8 | 0.2° | 0.0° |
| C7 | C9 | C11 | H9 | 180.0° | 179.9° |
| C7 | C9 | C11 | C10 | 0.8° | 0.0° |
| C9 | C7 | C4 | C12 | 178.4° | 180.0° |
| C7 | C9 | C11 | H11 | 179.2° | 179.9° |
| C7 | C4 | C8 | C10 | 0.6° | 0.0° |
| C7 | C4 | C8 | C12 | 178.6° | 180.0° |
| C4 | C7 | C9 | C11 | 0.5° | 0.0° |
| C7 | C4 | C12 | N13 | 28.5° | 0.1° |
| C4 | C7 | C9 | H9 | 179.5° | 179.9° |
| C7 | C4 | C8 | H8 | 179.4° | 179.9° |
| C10 | C8 | C4 | H8 | 180.0° | 179.9° |
| C8 | C10 | C11 | C9 | 0.4° | 0.0° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C8 | C4 | C12 | 178.0° | 180.0° |
| C8 | C10 | C11 | H11 | 179.6° | 179.9° |
| C4 | C8 | C10 | C11 | 0.3° | 0.0° |
| C8 | C4 | C12 | N13 | 152.9° | 179.9° |
| C8 | C4 | C7 | H7 | 179.8° | 179.7° |
| C4 | C8 | C10 | H10 | 179.7° | 180.0° |
| C9 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C9 | C7 | H7 | 179.5° | 179.7° |
| C9 | C11 | C10 | H10 | 179.6° | 180.0° |
| C10 | C11 | C9 | H9 | 179.2° | 179.9° |
| C11 | C10 | C8 | H8 | 179.7° | 179.9° |
| C12 | N13 | N3 | H13 | 180.0° | 179.9° |
| N13 | C12 | C3 | H3 | 179.1° | 180.0° |
| C4 | C12 | N13 | N3 | 177.1° | 179.8° |
| C4 | C12 | C3 | H3 | 3.4° | 0.0° |
| C12 | C4 | C7 | H7 | 1.6° | 0.3° |
| C12 | C4 | C8 | H8 | 2.0° | 0.1° |
| C4 | C12 | N13 | H13 | 2.9° | 0.0° |
| H21C | C2 | H22C | H23C | 120.0° | 119.9° |
| H7 | C7 | C9 | H9 | 0.5° | 0.2° |
| H9 | C9 | C11 | H11 | 0.8° | 0.1° |
| H8 | C8 | C10 | H10 | 0.3° | 0.1° |
| H10 | C10 | C11 | H11 | 0.4° | 0.1° |
