I8G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.50Å | |
| C9 | C10 | sing | 1.55Å | 1.51Å | |
| C4 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 118.4° | 120.0° |
| F1 | C1 | C12 | 118.4° | 119.9° |
| C1 | C2 | C3 | 118.6° | 120.0° |
| C2 | C1 | C12 | 123.1° | 120.1° |
| C1 | C2 | H1 | 120.7° | 120.0° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C3 | C2 | H1 | 120.7° | 120.0° |
| C2 | C3 | H2 | 120.3° | 120.0° |
| C3 | C4 | O1 | 116.9° | 120.0° |
| C3 | C4 | C11 | 120.4° | 120.0° |
| C4 | C3 | H2 | 120.2° | 120.0° |
| C4 | O1 | C5 | 118.3° | 117.0° |
| O1 | C4 | C11 | 122.5° | 120.0° |
| O1 | C5 | C6 | 109.4° | 109.5° |
| O1 | C5 | H3 | 109.5° | 109.5° |
| O1 | C5 | H4 | 109.5° | 109.5° |
| C5 | C6 | O2 | 120.6° | 120.0° |
| C5 | C6 | N1 | 118.7° | 120.0° |
| C6 | C5 | H3 | 109.5° | 109.4° |
| C6 | C5 | H4 | 109.5° | 109.5° |
| O2 | C6 | N1 | 120.6° | 120.0° |
| C6 | N1 | C7 | 126.9° | 125.7° |
| C6 | N1 | C10 | 122.4° | 125.6° |
| N1 | C7 | C8 | 103.2° | 107.3° |
| C7 | N1 | C10 | 110.6° | 108.7° |
| N1 | C7 | H5 | 111.0° | 109.9° |
| N1 | C7 | H6 | 111.0° | 109.9° |
| C7 | C8 | C9 | 102.9° | 102.9° |
| C8 | C7 | H5 | 111.0° | 109.9° |
| C8 | C7 | H6 | 111.0° | 109.9° |
| C7 | C8 | H7 | 111.1° | 110.7° |
| C7 | C8 | H8 | 111.1° | 110.7° |
| C8 | C9 | C10 | 102.8° | 101.6° |
| C9 | C8 | H7 | 111.1° | 110.7° |
| C9 | C8 | H8 | 111.1° | 110.7° |
| C8 | C9 | H9 | 111.1° | 111.0° |
| C8 | C9 | H10 | 111.1° | 111.0° |
| C9 | C10 | N1 | 102.1° | 104.8° |
| C9 | C10 | H11 | 111.3° | 110.3° |
| C9 | C10 | H12 | 111.3° | 110.4° |
| C10 | C9 | H9 | 111.1° | 111.0° |
| C10 | C9 | H10 | 111.1° | 111.0° |
| C4 | C11 | C12 | 119.6° | 120.0° |
| C4 | C11 | H13 | 120.2° | 120.0° |
| C11 | C12 | C1 | 118.5° | 120.0° |
| C12 | C11 | H13 | 120.2° | 120.0° |
| C11 | C12 | H14 | 120.8° | 120.0° |
| C1 | C12 | H14 | 120.7° | 120.0° |
| N1 | C10 | H11 | 111.3° | 110.4° |
| N1 | C10 | H12 | 111.3° | 110.4° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 110.0° |
| H7 | C8 | H8 | 109.5° | 110.8° |
| H11 | C10 | H12 | 109.5° | 110.4° |
| H9 | C9 | H10 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C12 | 178.0° | 179.7° |
| F1 | C1 | C2 | C3 | 177.7° | 180.0° |
| F1 | C1 | C12 | C11 | 177.9° | 180.0° |
| F1 | C1 | C2 | H1 | 2.3° | 0.0° |
| F1 | C1 | C12 | H14 | 2.1° | 0.2° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 4.4° | 0.0° |
| C2 | C1 | C12 | C11 | 4.1° | 0.2° |
| C1 | C2 | C3 | H2 | 175.6° | 180.0° |
| C2 | C1 | C12 | H14 | 175.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 179.6° | 180.0° |
| C2 | C3 | C4 | C11 | 4.5° | 0.2° |
| C3 | C2 | C1 | C12 | 4.3° | 0.2° |
| C3 | C4 | O1 | C11 | 175.0° | 179.8° |
| C3 | C4 | O1 | C5 | 170.2° | 0.2° |
| C3 | C4 | C11 | C12 | 4.2° | 0.2° |
| C4 | C3 | C2 | H1 | 175.6° | 180.0° |
| C3 | C4 | C11 | H13 | 175.8° | 179.7° |
| C4 | O1 | C5 | C6 | 160.9° | 179.9° |
| O1 | C4 | C11 | C12 | 179.0° | 180.0° |
| C4 | O1 | C5 | H3 | 40.9° | 60.0° |
| C4 | O1 | C5 | H4 | 79.1° | 60.0° |
| O1 | C4 | C3 | H2 | 0.5° | 0.1° |
| O1 | C4 | C11 | H13 | 1.0° | 0.1° |
| O1 | C5 | C6 | H3 | 120.0° | 120.0° |
| O1 | C5 | C6 | H4 | 120.0° | 120.0° |
| O1 | C5 | C6 | O2 | 14.8° | 0.0° |
| O1 | C5 | C6 | N1 | 161.1° | 180.0° |
| C5 | O1 | C4 | C11 | 14.9° | 180.0° |
| O1 | C5 | H3 | H4 | 120.0° | 120.1° |
| C5 | C6 | O2 | N1 | 175.7° | 179.9° |
| C5 | C6 | N1 | C7 | 8.3° | 180.0° |
| C5 | C6 | N1 | C10 | 173.2° | 0.3° |
| C6 | C5 | H3 | H4 | 120.0° | 120.0° |
| O2 | C6 | N1 | C7 | 167.6° | 0.1° |
| O2 | C6 | N1 | C10 | 11.0° | 179.7° |
| O2 | C6 | C5 | H3 | 134.8° | 120.0° |
| O2 | C6 | C5 | H4 | 105.2° | 120.0° |
| C6 | N1 | C7 | C10 | 178.7° | 179.8° |
| C6 | N1 | C7 | C8 | 172.9° | 179.2° |
| C6 | N1 | C10 | C9 | 160.9° | 156.1° |
| N1 | C6 | C5 | H3 | 41.1° | 60.1° |
| N1 | C6 | C5 | H4 | 78.9° | 59.9° |
| C6 | N1 | C7 | H5 | 68.1° | 59.8° |
| C6 | N1 | C7 | H6 | 54.0° | 61.4° |
| C6 | N1 | C10 | H11 | 42.1° | 85.1° |
| C6 | N1 | C10 | H12 | 80.3° | 37.2° |
| N1 | C7 | C8 | H5 | 119.0° | 119.4° |
| N1 | C7 | C8 | H6 | 119.0° | 119.4° |
| N1 | C7 | C8 | C9 | 31.6° | 22.2° |
| C7 | N1 | C10 | C9 | 17.9° | 24.1° |
| N1 | C7 | H5 | H6 | 122.9° | 121.1° |
| N1 | C7 | C8 | H7 | 150.5° | 140.6° |
| N1 | C7 | C8 | H8 | 87.3° | 96.2° |
| C7 | N1 | C10 | H11 | 136.6° | 94.7° |
| C7 | N1 | C10 | H12 | 101.0° | 143.0° |
| C7 | C8 | C9 | H7 | 118.9° | 118.4° |
| C7 | C8 | C9 | H8 | 118.9° | 118.3° |
| C7 | C8 | C9 | C10 | 43.2° | 35.5° |
| C8 | C7 | N1 | C10 | 8.4° | 1.1° |
| C8 | C7 | H5 | H6 | 122.9° | 121.1° |
| C7 | C8 | H7 | H8 | 123.1° | 123.2° |
| C7 | C8 | C9 | H9 | 75.7° | 82.5° |
| C7 | C8 | C9 | H10 | 162.1° | 153.6° |
| C8 | C9 | C10 | H9 | 118.9° | 118.0° |
| C8 | C9 | C10 | H10 | 118.9° | 118.1° |
| C8 | C9 | C10 | N1 | 37.3° | 37.0° |
| C9 | C8 | C7 | H5 | 87.4° | 97.3° |
| C9 | C8 | C7 | H6 | 150.6° | 141.6° |
| C9 | C8 | H7 | H8 | 123.1° | 123.3° |
| C8 | C9 | C10 | H11 | 156.0° | 81.9° |
| C8 | C9 | C10 | H12 | 81.6° | 155.9° |
| C8 | C9 | H9 | H10 | 123.1° | 123.9° |
| C9 | C10 | N1 | H11 | 118.8° | 118.8° |
| C9 | C10 | N1 | H12 | 118.8° | 118.9° |
| C10 | C9 | C8 | H7 | 162.1° | 153.8° |
| C10 | C9 | C8 | H8 | 75.7° | 82.9° |
| C9 | C10 | H11 | H12 | 123.5° | 122.3° |
| C10 | C9 | H9 | H10 | 123.1° | 123.9° |
| C4 | C11 | C12 | H13 | 180.0° | 180.0° |
| C4 | C11 | C12 | C1 | 3.9° | 0.0° |
| C11 | C4 | C3 | H2 | 175.5° | 179.7° |
| C4 | C11 | C12 | H14 | 176.1° | 179.8° |
| C11 | C12 | C1 | H14 | 180.0° | 179.8° |
| C12 | C1 | C2 | H1 | 175.7° | 179.7° |
| C1 | C12 | C11 | H13 | 176.1° | 180.0° |
| C10 | N1 | C7 | H5 | 110.6° | 120.5° |
| C10 | N1 | C7 | H6 | 127.3° | 118.3° |
| N1 | C10 | H11 | H12 | 123.4° | 122.3° |
| N1 | C10 | C9 | H9 | 81.7° | 81.1° |
| N1 | C10 | C9 | H10 | 156.2° | 155.1° |
| H5 | C7 | C8 | H7 | 31.5° | 21.1° |
| H5 | C7 | C8 | H8 | 153.7° | 144.4° |
| H6 | C7 | C8 | H7 | 90.5° | 100.0° |
| H6 | C7 | C8 | H8 | 31.7° | 23.2° |
| H7 | C8 | C9 | H9 | 43.2° | 35.8° |
| H7 | C8 | C9 | H10 | 79.0° | 88.0° |
| H8 | C8 | C9 | H9 | 165.4° | 159.1° |
| H8 | C8 | C9 | H10 | 43.2° | 35.2° |
| H11 | C10 | C9 | H9 | 37.1° | 160.1° |
| H11 | C10 | C9 | H10 | 85.0° | 36.2° |
| H12 | C10 | C9 | H9 | 159.5° | 37.8° |
| H12 | C10 | C9 | H10 | 37.4° | 86.0° |
| H1 | C2 | C3 | H2 | 4.4° | 0.0° |
| H13 | C11 | C12 | H14 | 3.9° | 0.2° |
