8CV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C9 | sing | 1.37Å | 1.33Å | |
| C9 | N3 | doub | 1.30Å | 1.34Å | |
| C9 | N2 | sing | 1.38Å | 1.33Å | |
| N4 | C10 | doub | 1.30Å | 1.34Å | |
| N2 | C10 | sing | 1.38Å | 1.32Å | |
| C10 | N5 | sing | 1.37Å | 1.33Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C6 | C8 | 120.5° | 120.0° |
| C6 | C3 | C1 | 120.4° | 120.0° |
| C6 | C3 | H3 | 119.8° | 120.0° |
| C3 | C6 | H7 | 119.7° | 120.0° |
| C6 | C8 | C7 | 119.5° | 120.0° |
| C8 | C6 | H7 | 119.7° | 120.0° |
| C6 | C8 | H10 | 120.2° | 120.0° |
| C3 | C1 | C2 | 120.9° | 120.0° |
| C3 | C1 | C4 | 118.7° | 120.0° |
| C1 | C3 | H3 | 119.8° | 120.0° |
| C8 | C7 | C4 | 120.0° | 120.0° |
| C8 | C7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H10 | 120.3° | 120.0° |
| C2 | C1 | C4 | 120.4° | 120.0° |
| C1 | C2 | C5 | 109.2° | 109.4° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C4 | C7 | 120.9° | 120.0° |
| C1 | C4 | H4 | 119.6° | 120.0° |
| C7 | C4 | H4 | 119.5° | 120.0° |
| C4 | C7 | H8 | 120.0° | 120.0° |
| C2 | C5 | N1 | 114.1° | 109.4° |
| C5 | C2 | H1 | 109.5° | 109.4° |
| C5 | C2 | H2 | 109.5° | 109.5° |
| C2 | C5 | H5 | 108.3° | 109.5° |
| C2 | C5 | H6 | 108.3° | 109.5° |
| C5 | N1 | C9 | 127.7° | 120.0° |
| N1 | C5 | H5 | 108.3° | 109.4° |
| N1 | C5 | H6 | 108.3° | 109.5° |
| C5 | N1 | H9 | 116.2° | 120.0° |
| N1 | C9 | N3 | 116.9° | 120.0° |
| N1 | C9 | N2 | 126.7° | 120.0° |
| C9 | N1 | H9 | 116.1° | 119.9° |
| N3 | C9 | N2 | 116.4° | 120.0° |
| C9 | N3 | H12 | 112.0° | 120.0° |
| C9 | N2 | C10 | 128.4° | 120.0° |
| C9 | N2 | H11 | 115.8° | 120.0° |
| N4 | C10 | N2 | 124.8° | 120.0° |
| N4 | C10 | N5 | 117.1° | 120.0° |
| C10 | N4 | H13 | 112.0° | 120.1° |
| N2 | C10 | N5 | 118.1° | 120.0° |
| C10 | N2 | H11 | 115.7° | 120.0° |
| C10 | N5 | H14 | 120.0° | 120.0° |
| C10 | N5 | H15 | 120.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H14 | N5 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C6 | C8 | H7 | 180.0° | 180.0° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C3 | C6 | C8 | C7 | 0.2° | 0.3° |
| C6 | C3 | C1 | C2 | 179.5° | 180.0° |
| C6 | C3 | C1 | C4 | 0.3° | 0.3° |
| C3 | C6 | C8 | H10 | 179.8° | 180.0° |
| C8 | C6 | C3 | C1 | 0.1° | 0.1° |
| C6 | C8 | C7 | H10 | 180.0° | 179.7° |
| C6 | C8 | C7 | C4 | 0.0° | 0.3° |
| C8 | C6 | C3 | H3 | 179.9° | 180.0° |
| C6 | C8 | C7 | H8 | 179.9° | 179.7° |
| C3 | C1 | C2 | C4 | 179.2° | 179.7° |
| C3 | C1 | C4 | C7 | 0.5° | 0.3° |
| C3 | C1 | C2 | C5 | 83.2° | 89.7° |
| C3 | C1 | C2 | H1 | 156.9° | 30.3° |
| C3 | C1 | C2 | H2 | 36.8° | 150.3° |
| C3 | C1 | C4 | H4 | 179.5° | 179.7° |
| C1 | C3 | C6 | H7 | 179.9° | 179.9° |
| C8 | C7 | C4 | C1 | 0.3° | 0.1° |
| C8 | C7 | C4 | H8 | 180.0° | 179.9° |
| C8 | C7 | C4 | H4 | 179.7° | 179.9° |
| C7 | C8 | C6 | H7 | 179.8° | 179.7° |
| C2 | C1 | C4 | C7 | 179.7° | 180.0° |
| C1 | C2 | C5 | H1 | 119.9° | 120.0° |
| C1 | C2 | C5 | H2 | 120.0° | 120.0° |
| C1 | C2 | C5 | N1 | 172.6° | 180.0° |
| C1 | C2 | H1 | H2 | 120.1° | 120.1° |
| C2 | C1 | C3 | H3 | 0.5° | 0.0° |
| C2 | C1 | C4 | H4 | 0.3° | 0.0° |
| C1 | C2 | C5 | H5 | 66.7° | 60.1° |
| C1 | C2 | C5 | H6 | 51.9° | 60.0° |
| C1 | C4 | C7 | H4 | 180.0° | 180.0° |
| C4 | C1 | C2 | C5 | 96.0° | 90.0° |
| C4 | C1 | C2 | H1 | 23.9° | 150.1° |
| C4 | C1 | C2 | H2 | 144.0° | 30.0° |
| C4 | C1 | C3 | H3 | 179.7° | 179.7° |
| C1 | C4 | C7 | H8 | 179.7° | 180.0° |
| C4 | C7 | C8 | H10 | 179.9° | 179.9° |
| C2 | C5 | N1 | H5 | 120.7° | 120.0° |
| C2 | C5 | N1 | H6 | 120.7° | 120.0° |
| C2 | C5 | N1 | C9 | 144.0° | 180.0° |
| C5 | C2 | H1 | H2 | 120.1° | 120.0° |
| C2 | C5 | H5 | H6 | 117.9° | 120.1° |
| C2 | C5 | N1 | H9 | 36.0° | 0.1° |
| C5 | N1 | C9 | H9 | 180.0° | 179.9° |
| C5 | N1 | C9 | N3 | 165.0° | 5.7° |
| C5 | N1 | C9 | N2 | 13.3° | 174.3° |
| N1 | C5 | C2 | H1 | 52.7° | 60.1° |
| N1 | C5 | C2 | H2 | 67.4° | 60.0° |
| N1 | C5 | H5 | H6 | 117.9° | 120.0° |
| N1 | C9 | N3 | N2 | 178.5° | 180.0° |
| N1 | C9 | N2 | C10 | 35.6° | 5.4° |
| C9 | N1 | C5 | H5 | 95.3° | 60.0° |
| C9 | N1 | C5 | H6 | 23.3° | 60.0° |
| N1 | C9 | N2 | H11 | 144.3° | 174.6° |
| N1 | C9 | N3 | H12 | 178.5° | 175.0° |
| N3 | C9 | N2 | C10 | 146.0° | 174.6° |
| N3 | C9 | N1 | H9 | 15.0° | 174.4° |
| N3 | C9 | N2 | H11 | 34.0° | 5.4° |
| C9 | N2 | C10 | N4 | 19.2° | 5.9° |
| C9 | N2 | C10 | H11 | 180.0° | 180.0° |
| C9 | N2 | C10 | N5 | 160.7° | 174.1° |
| N2 | C9 | N1 | H9 | 166.7° | 5.6° |
| N2 | C9 | N3 | H12 | 0.0° | 5.0° |
| N4 | C10 | N2 | N5 | 179.9° | 180.0° |
| N4 | C10 | N2 | H11 | 160.8° | 174.1° |
| N4 | C10 | N5 | H14 | 179.9° | 175.0° |
| N4 | C10 | N5 | H15 | 0.1° | 5.0° |
| N2 | C10 | N4 | H13 | 179.9° | 180.0° |
| N2 | C10 | N5 | H14 | 0.0° | 5.0° |
| N2 | C10 | N5 | H15 | 180.0° | 175.0° |
| N5 | C10 | N2 | H11 | 19.3° | 5.9° |
| N5 | C10 | N4 | H13 | 0.0° | 0.0° |
| C10 | N5 | H14 | H15 | 180.0° | 180.0° |
| H1 | C2 | C5 | H5 | 173.4° | 180.0° |
| H1 | C2 | C5 | H6 | 68.0° | 59.9° |
| H2 | C2 | C5 | H5 | 53.3° | 60.0° |
| H2 | C2 | C5 | H6 | 171.9° | 180.0° |
| H3 | C3 | C6 | H7 | 0.1° | 0.0° |
| H4 | C4 | C7 | H8 | 0.3° | 0.0° |
| H5 | C5 | N1 | H9 | 84.7° | 120.1° |
| H6 | C5 | N1 | H9 | 156.7° | 119.9° |
| H7 | C6 | C8 | H10 | 0.2° | 0.0° |
| H8 | C7 | C8 | H10 | 0.1° | 0.0° |
