5I8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C13 | doub | 1.30Å | 1.27Å | |
| C12 | C13 | sing | 1.48Å | 1.46Å | |
| C12 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.38Å | 1.38Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N2 | C5 | sing | 1.39Å | 1.38Å | |
| N | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C11 | C10 | H4 | 119.8° | 119.8° |
| C10 | C11 | H5 | 120.3° | 120.1° |
| C10 | C9 | C8 | 120.3° | 120.2° |
| C9 | C10 | H4 | 119.8° | 119.9° |
| C10 | C9 | H13 | 119.9° | 119.9° |
| C11 | C12 | C13 | 131.2° | 132.1° |
| C11 | C12 | C7 | 120.3° | 119.4° |
| C12 | C11 | H5 | 120.3° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C9 | C8 | H12 | 120.0° | 120.0° |
| C8 | C9 | H13 | 119.8° | 119.9° |
| N3 | C13 | C12 | 127.5° | 125.2° |
| N3 | C13 | N2 | 125.5° | 125.1° |
| C13 | N3 | H14 | 112.0° | 120.0° |
| C13 | C12 | C7 | 108.5° | 108.5° |
| C12 | C13 | N2 | 106.9° | 109.7° |
| C12 | C7 | C8 | 119.7° | 120.2° |
| C12 | C7 | C6 | 110.1° | 107.0° |
| C13 | N2 | C6 | 112.5° | 108.2° |
| C13 | N2 | C5 | 127.6° | 125.9° |
| C8 | C7 | C6 | 130.1° | 132.8° |
| C7 | C8 | H12 | 120.0° | 119.9° |
| C7 | C6 | N2 | 101.9° | 106.6° |
| C7 | C6 | H10 | 111.3° | 110.0° |
| C7 | C6 | H11 | 111.3° | 110.0° |
| C6 | N2 | C5 | 119.9° | 125.9° |
| N2 | C6 | H10 | 111.3° | 110.0° |
| N2 | C6 | H11 | 111.3° | 110.1° |
| N2 | C5 | N | 116.1° | 119.2° |
| N2 | C5 | N1 | 116.4° | 119.2° |
| C5 | N | C3 | 115.5° | 120.7° |
| N | C5 | N1 | 127.5° | 121.6° |
| N | C3 | C4 | 116.5° | 120.4° |
| N | C3 | C2 | 121.6° | 119.2° |
| C4 | C3 | C2 | 121.9° | 120.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.4° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C5 | N1 | C1 | 115.4° | 120.7° |
| C3 | C2 | C1 | 118.7° | 118.6° |
| C3 | C2 | H6 | 120.6° | 120.7° |
| N1 | C1 | C2 | 121.5° | 119.2° |
| N1 | C1 | C | 116.7° | 120.4° |
| C2 | C1 | C | 121.9° | 120.4° |
| C1 | C2 | H6 | 120.7° | 120.7° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H9 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C10 | C11 | C12 | C7 | 0.0° | 0.0° |
| C11 | C10 | C9 | H13 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C9 | C8 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | N3 | 1.4° | 0.0° |
| C11 | C12 | C13 | C7 | 179.3° | 180.0° |
| C11 | C12 | C13 | N2 | 179.1° | 180.0° |
| C11 | C12 | C7 | C8 | 0.2° | 0.0° |
| C11 | C12 | C7 | C6 | 179.9° | 180.0° |
| C12 | C11 | C10 | H4 | 179.8° | 179.8° |
| C9 | C8 | C7 | C12 | 0.1° | 0.0° |
| C9 | C8 | C7 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H4 | 179.8° | 179.8° |
| N3 | C13 | C12 | N2 | 179.5° | 180.0° |
| N3 | C13 | C12 | C7 | 179.2° | 180.0° |
| N3 | C13 | N2 | C6 | 178.6° | 180.0° |
| N3 | C13 | N2 | C5 | 2.6° | 0.0° |
| C13 | C12 | C7 | C8 | 179.6° | 180.0° |
| C13 | C12 | C7 | C6 | 0.4° | 0.0° |
| C12 | C13 | N2 | C6 | 0.9° | 0.0° |
| C12 | C13 | N2 | C5 | 177.9° | 180.0° |
| C13 | C12 | C11 | H5 | 0.7° | 0.0° |
| C12 | C13 | N3 | H14 | 179.4° | 179.9° |
| C7 | C12 | C13 | N2 | 0.2° | 0.0° |
| C12 | C7 | C8 | C6 | 180.0° | 180.0° |
| C12 | C7 | C6 | N2 | 0.9° | 0.0° |
| C7 | C12 | C11 | H5 | 180.0° | 180.0° |
| C12 | C7 | C6 | H10 | 119.7° | 119.3° |
| C12 | C7 | C6 | H11 | 117.9° | 119.3° |
| C12 | C7 | C8 | H12 | 179.9° | 179.9° |
| C13 | N2 | C6 | C7 | 1.1° | 0.0° |
| C13 | N2 | C6 | C5 | 178.8° | 180.0° |
| C13 | N2 | C5 | N | 7.1° | 0.0° |
| C13 | N2 | C5 | N1 | 174.0° | 180.0° |
| C13 | N2 | C6 | H10 | 119.8° | 119.3° |
| C13 | N2 | C6 | H11 | 117.7° | 119.3° |
| N2 | C13 | N3 | H14 | 0.0° | 0.1° |
| C8 | C7 | C6 | N2 | 179.1° | 180.0° |
| C8 | C7 | C6 | H10 | 60.3° | 60.7° |
| C8 | C7 | C6 | H11 | 62.1° | 60.7° |
| C7 | C8 | C9 | H13 | 179.9° | 180.0° |
| C7 | C6 | N2 | H10 | 118.8° | 119.3° |
| C7 | C6 | N2 | H11 | 118.8° | 119.3° |
| C7 | C6 | N2 | C5 | 177.8° | 180.0° |
| C7 | C6 | H10 | H11 | 123.5° | 121.4° |
| C6 | C7 | C8 | H12 | 0.1° | 0.1° |
| C6 | N2 | C5 | N | 171.6° | 180.0° |
| C6 | N2 | C5 | N1 | 7.3° | 0.0° |
| N2 | C6 | H10 | H11 | 123.5° | 121.5° |
| N2 | C5 | N | N1 | 178.8° | 180.0° |
| N2 | C5 | N | C3 | 178.8° | 180.0° |
| N2 | C5 | N1 | C1 | 178.8° | 180.0° |
| C5 | N2 | C6 | H10 | 59.0° | 60.7° |
| C5 | N2 | C6 | H11 | 63.5° | 60.7° |
| C5 | N | C3 | C4 | 179.9° | 180.0° |
| C5 | N | C3 | C2 | 0.1° | 0.0° |
| N | C5 | N1 | C1 | 0.0° | 0.0° |
| N | C3 | C4 | C2 | 179.8° | 180.0° |
| C3 | N | C5 | N1 | 0.0° | 0.0° |
| N | C3 | C2 | C1 | 0.2° | 0.0° |
| N | C3 | C2 | H6 | 179.8° | 180.0° |
| N | C3 | C4 | H7 | 0.0° | 90.0° |
| N | C3 | C4 | H8 | 120.0° | 150.0° |
| N | C3 | C4 | H9 | 120.0° | 30.1° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H6 | 0.0° | 0.0° |
| C3 | C4 | H7 | H8 | 120.0° | 119.9° |
| C3 | C4 | H7 | H9 | 120.0° | 120.1° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C5 | N1 | C1 | C2 | 0.1° | 0.0° |
| C5 | N1 | C1 | C | 179.3° | 180.0° |
| C3 | C2 | C1 | N1 | 0.2° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.2° | 180.0° |
| C2 | C3 | C4 | H7 | 179.8° | 90.0° |
| C2 | C3 | C4 | H8 | 60.2° | 30.0° |
| C2 | C3 | C4 | H9 | 59.8° | 149.9° |
| N1 | C1 | C2 | C | 179.4° | 180.0° |
| N1 | C1 | C | H1 | 0.0° | 90.0° |
| N1 | C1 | C | H2 | 120.0° | 30.0° |
| N1 | C1 | C | H3 | 120.0° | 150.0° |
| N1 | C1 | C2 | H6 | 179.8° | 180.0° |
| C2 | C1 | C | H1 | 179.4° | 90.0° |
| C2 | C1 | C | H2 | 60.6° | 150.0° |
| C2 | C1 | C | H3 | 59.4° | 30.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H6 | 0.8° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C11 | H5 | 0.2° | 0.2° |
| H4 | C10 | C9 | H13 | 0.2° | 0.2° |
| H7 | C4 | H8 | H9 | 119.9° | 120.0° |
| H12 | C8 | C9 | H13 | 0.1° | 0.1° |
