D6V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.30Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.55Å | 1.54Å | |
| C8 | C9 | sing | 1.55Å | 1.55Å | |
| C7 | C10 | sing | 1.54Å | 1.53Å | |
| C9 | N2 | sing | 1.48Å | 1.50Å | |
| C10 | N2 | sing | 1.47Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 121.0° | 120.7° |
| C1 | C2 | C3 | 118.6° | 119.9° |
| C1 | C2 | H12 | 120.7° | 120.0° |
| C2 | C1 | H13 | 119.5° | 119.7° |
| C1 | C | C5 | 120.9° | 120.4° |
| C | C1 | H13 | 119.5° | 119.6° |
| C1 | C | H15 | 119.5° | 119.8° |
| C2 | C3 | N1 | 130.4° | 133.6° |
| C2 | C3 | C4 | 119.7° | 119.5° |
| C3 | C2 | H12 | 120.7° | 120.1° |
| C | C5 | C4 | 117.8° | 119.7° |
| C | C5 | H1 | 121.1° | 120.2° |
| C5 | C | H15 | 119.5° | 119.8° |
| N1 | C3 | C4 | 109.8° | 106.9° |
| C3 | N1 | C6 | 104.7° | 109.7° |
| C3 | C4 | C5 | 121.9° | 119.8° |
| C3 | C4 | N | 105.8° | 106.0° |
| N1 | C6 | N | 113.6° | 110.1° |
| N1 | C6 | C7 | 122.9° | 125.0° |
| C5 | C4 | N | 132.3° | 134.2° |
| C4 | C5 | H1 | 121.1° | 120.1° |
| C4 | N | C6 | 106.1° | 107.3° |
| C4 | N | H14 | 126.9° | 126.3° |
| N | C6 | C7 | 123.4° | 125.0° |
| C6 | N | H14 | 126.9° | 126.3° |
| C6 | C7 | C8 | 117.0° | 110.7° |
| C6 | C7 | C10 | 113.8° | 110.7° |
| C6 | C7 | H3 | 108.4° | 110.6° |
| C7 | C8 | C9 | 103.7° | 101.7° |
| C8 | C7 | C10 | 101.3° | 103.0° |
| C8 | C7 | H3 | 107.8° | 110.9° |
| C7 | C8 | H4 | 110.9° | 111.0° |
| C7 | C8 | H5 | 110.9° | 111.0° |
| C8 | C9 | N2 | 105.2° | 104.8° |
| C9 | C8 | H4 | 110.9° | 111.0° |
| C9 | C8 | H5 | 110.9° | 110.9° |
| C8 | C9 | H8 | 110.5° | 110.3° |
| C8 | C9 | H9 | 110.5° | 110.4° |
| C7 | C10 | N2 | 103.8° | 107.2° |
| C10 | C7 | H3 | 108.0° | 110.7° |
| C7 | C10 | H10 | 110.9° | 109.8° |
| C7 | C10 | H11 | 110.9° | 109.9° |
| C9 | N2 | C10 | 108.2° | 108.6° |
| C9 | N2 | H6 | 109.8° | 111.0° |
| N2 | C9 | H8 | 110.6° | 110.4° |
| N2 | C9 | H9 | 110.5° | 110.4° |
| C10 | N2 | H6 | 109.8° | 111.0° |
| N2 | C10 | H10 | 110.9° | 109.9° |
| N2 | C10 | H11 | 110.9° | 109.9° |
| H4 | C8 | H5 | 109.5° | 110.9° |
| H8 | C9 | H9 | 109.5° | 110.4° |
| H10 | C10 | H11 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H13 | 180.0° | 179.8° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | N1 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C | H15 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 0.0° | 0.2° |
| C1 | C | C5 | H15 | 180.0° | 179.9° |
| C1 | C | C5 | C4 | 0.1° | 0.2° |
| C1 | C | C5 | H1 | 179.9° | 179.9° |
| C | C1 | C2 | H12 | 180.0° | 179.8° |
| C2 | C3 | N1 | C4 | 179.4° | 179.9° |
| C2 | C3 | N1 | C6 | 179.1° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | N | 179.4° | 180.0° |
| C3 | C2 | C1 | H13 | 179.9° | 179.9° |
| C | C5 | C4 | C3 | 0.0° | 0.4° |
| C | C5 | C4 | H1 | 180.0° | 180.0° |
| C | C5 | C4 | N | 179.4° | 180.0° |
| C5 | C | C1 | H13 | 179.9° | 179.9° |
| N1 | C3 | C4 | C5 | 179.6° | 179.8° |
| N1 | C3 | C4 | N | 0.1° | 0.0° |
| C3 | N1 | C6 | N | 0.4° | 0.5° |
| C3 | N1 | C6 | C7 | 177.8° | 180.0° |
| N1 | C3 | C2 | H12 | 0.5° | 0.1° |
| C4 | C3 | N1 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | N | 179.4° | 179.6° |
| C3 | C4 | N | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H12 | 179.9° | 180.0° |
| C3 | C4 | N | H14 | 179.9° | 179.7° |
| N1 | C6 | N | C4 | 0.4° | 0.5° |
| N1 | C6 | N | C7 | 178.2° | 179.5° |
| N1 | C6 | C7 | C8 | 129.8° | 100.5° |
| N1 | C6 | C7 | C10 | 112.4° | 145.9° |
| N1 | C6 | C7 | H3 | 7.7° | 22.8° |
| N1 | C6 | N | H14 | 179.7° | 179.6° |
| C5 | C4 | N | C6 | 179.3° | 180.0° |
| C5 | C4 | N | H14 | 0.7° | 0.1° |
| C4 | C5 | C | H15 | 179.9° | 179.8° |
| C4 | N | C6 | H14 | 179.9° | 179.9° |
| C4 | N | C6 | C7 | 177.8° | 180.0° |
| N | C4 | C5 | H1 | 0.6° | 0.1° |
| N | C6 | C7 | C8 | 48.2° | 80.1° |
| N | C6 | C7 | C10 | 69.5° | 33.5° |
| N | C6 | C7 | H3 | 170.3° | 156.6° |
| C6 | C7 | C8 | C10 | 124.3° | 118.4° |
| C6 | C7 | C8 | H3 | 122.4° | 123.2° |
| C6 | C7 | C8 | C9 | 163.2° | 154.0° |
| C6 | C7 | C10 | H3 | 120.3° | 123.1° |
| C6 | C7 | C10 | N2 | 167.6° | 140.6° |
| C6 | C7 | C8 | H4 | 77.8° | 87.9° |
| C6 | C7 | C8 | H5 | 44.1° | 36.0° |
| C6 | C7 | C10 | H10 | 48.5° | 21.2° |
| C6 | C7 | C10 | H11 | 73.3° | 99.9° |
| C7 | C6 | N | H14 | 2.1° | 0.1° |
| C7 | C8 | C9 | H4 | 119.1° | 118.1° |
| C7 | C8 | C9 | H5 | 119.1° | 118.1° |
| C8 | C7 | C10 | H3 | 113.2° | 118.6° |
| C7 | C8 | C9 | N2 | 22.4° | 37.0° |
| C8 | C7 | C10 | N2 | 41.1° | 22.3° |
| C7 | C8 | H4 | H5 | 122.7° | 123.9° |
| C7 | C8 | C9 | H8 | 97.0° | 81.8° |
| C7 | C8 | C9 | H9 | 141.7° | 155.9° |
| C8 | C7 | C10 | H10 | 78.0° | 97.1° |
| C8 | C7 | C10 | H11 | 160.2° | 141.7° |
| C9 | C8 | C7 | C10 | 38.9° | 35.6° |
| C8 | C9 | N2 | H8 | 119.3° | 118.8° |
| C8 | C9 | N2 | H9 | 119.3° | 118.9° |
| C8 | C9 | N2 | C10 | 3.3° | 24.1° |
| C9 | C8 | C7 | H3 | 74.4° | 82.8° |
| C9 | C8 | H4 | H5 | 122.7° | 123.8° |
| C8 | C9 | N2 | H6 | 116.5° | 146.3° |
| C8 | C9 | H8 | H9 | 122.0° | 122.3° |
| C7 | C10 | N2 | C9 | 28.1° | 1.0° |
| C7 | C10 | N2 | H10 | 119.1° | 119.3° |
| C7 | C10 | N2 | H11 | 119.1° | 119.4° |
| C10 | C7 | C8 | H4 | 157.9° | 153.7° |
| C10 | C7 | C8 | H5 | 80.2° | 82.4° |
| C7 | C10 | N2 | H6 | 91.8° | 123.2° |
| C7 | C10 | H10 | H11 | 122.6° | 121.1° |
| C9 | N2 | C10 | H6 | 119.8° | 122.2° |
| N2 | C9 | C8 | H4 | 141.5° | 155.2° |
| N2 | C9 | C8 | H5 | 96.7° | 81.0° |
| N2 | C9 | H8 | H9 | 121.9° | 122.3° |
| C9 | N2 | C10 | H10 | 91.0° | 120.3° |
| C9 | N2 | C10 | H11 | 147.2° | 118.4° |
| N2 | C10 | C7 | H3 | 72.1° | 96.3° |
| C10 | N2 | C9 | H8 | 122.7° | 94.7° |
| C10 | N2 | C9 | H9 | 116.0° | 142.9° |
| N2 | C10 | H10 | H11 | 122.7° | 121.2° |
| H1 | C5 | C | H15 | 0.1° | 0.2° |
| H3 | C7 | C8 | H4 | 44.6° | 35.3° |
| H3 | C7 | C8 | H5 | 166.5° | 159.1° |
| H3 | C7 | C10 | H10 | 168.8° | 144.3° |
| H3 | C7 | C10 | H11 | 47.0° | 23.2° |
| H4 | C8 | C9 | H8 | 22.1° | 36.4° |
| H4 | C8 | C9 | H9 | 99.3° | 86.0° |
| H5 | C8 | C9 | H8 | 144.0° | 160.1° |
| H5 | C8 | C9 | H9 | 22.6° | 37.8° |
| H6 | N2 | C9 | H8 | 2.9° | 27.5° |
| H6 | N2 | C9 | H9 | 124.2° | 94.9° |
| H6 | N2 | C10 | H10 | 149.2° | 117.4° |
| H6 | N2 | C10 | H11 | 27.3° | 3.8° |
| H12 | C2 | C1 | H13 | 0.0° | 0.0° |
| H13 | C1 | C | H15 | 0.0° | 0.2° |
