O3G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.36Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | C9 | 119.5° | 120.0° |
| C11 | C10 | H8 | 120.2° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C11 | C12 | C7 | 120.9° | 120.0° |
| C12 | C11 | H10 | 119.9° | 120.0° |
| C11 | C12 | H11 | 119.5° | 120.0° |
| C10 | C9 | C8 | 120.5° | 120.0° |
| C9 | C10 | H8 | 120.3° | 120.0° |
| C10 | C9 | H15 | 119.7° | 119.9° |
| C12 | C7 | C8 | 118.2° | 120.0° |
| C12 | C7 | C6 | 121.0° | 120.0° |
| C7 | C12 | H11 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.5° | 120.1° |
| C9 | C8 | H7 | 119.7° | 120.0° |
| C8 | C9 | H15 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.8° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.0° |
| C7 | C6 | N1 | 112.4° | 109.5° |
| C7 | C6 | H5 | 108.8° | 109.5° |
| C7 | C6 | H6 | 108.7° | 109.5° |
| C6 | N1 | C5 | 114.1° | 111.0° |
| C6 | N1 | H1 | 108.3° | 111.0° |
| N1 | C6 | H5 | 108.7° | 109.5° |
| N1 | C6 | H6 | 108.8° | 109.5° |
| N1 | C5 | C4 | 110.5° | 109.5° |
| C5 | N1 | H1 | 108.3° | 111.0° |
| N1 | C5 | H3 | 109.2° | 109.5° |
| N1 | C5 | H4 | 109.2° | 109.4° |
| C5 | C4 | C13 | 120.4° | 120.0° |
| C5 | C4 | C3 | 121.4° | 120.0° |
| C4 | C5 | H3 | 109.2° | 109.5° |
| C4 | C5 | H4 | 109.2° | 109.4° |
| C13 | C4 | C3 | 118.1° | 120.0° |
| C4 | C13 | C14 | 121.3° | 120.1° |
| C4 | C13 | H9 | 119.4° | 120.0° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C4 | C3 | H14 | 119.4° | 120.0° |
| C13 | C14 | C1 | 118.0° | 120.0° |
| C14 | C13 | H9 | 119.4° | 120.0° |
| C13 | C14 | H12 | 121.0° | 120.1° |
| C3 | C2 | C1 | 118.1° | 120.0° |
| C3 | C2 | H13 | 121.0° | 120.0° |
| C2 | C3 | H14 | 119.4° | 120.0° |
| C14 | C1 | C2 | 123.2° | 119.9° |
| C14 | C1 | F1 | 118.1° | 120.1° |
| C1 | C14 | H12 | 121.0° | 120.0° |
| C2 | C1 | F1 | 118.7° | 120.0° |
| C1 | C2 | H13 | 121.0° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H10 | 180.0° | 179.1° |
| C11 | C10 | C9 | H8 | 180.0° | 179.4° |
| C10 | C11 | C12 | C7 | 1.0° | 0.5° |
| C11 | C10 | C9 | C8 | 0.6° | 0.6° |
| C10 | C11 | C12 | H11 | 179.0° | 179.4° |
| C11 | C10 | C9 | H15 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.9° |
| C11 | C12 | C7 | H11 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.6° | 0.0° |
| C11 | C12 | C7 | C6 | 179.6° | 179.7° |
| C12 | C11 | C10 | H8 | 179.0° | 179.8° |
| C10 | C9 | C8 | H15 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C9 | C10 | C11 | H10 | 179.1° | 180.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.3° |
| C12 | C7 | C8 | C6 | 179.0° | 179.7° |
| C12 | C7 | C6 | N1 | 119.4° | 90.3° |
| C12 | C7 | C6 | H5 | 1.0° | 149.7° |
| C12 | C7 | C6 | H6 | 120.1° | 29.7° |
| C12 | C7 | C8 | H7 | 179.8° | 179.7° |
| C7 | C12 | C11 | H10 | 179.0° | 179.7° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.2° | 180.0° |
| C8 | C9 | C10 | H8 | 179.4° | 180.0° |
| C8 | C7 | C6 | N1 | 59.5° | 90.0° |
| C8 | C7 | C6 | H5 | 180.0° | 30.0° |
| C8 | C7 | C6 | H6 | 60.9° | 150.1° |
| C8 | C7 | C12 | H11 | 179.4° | 179.9° |
| C7 | C8 | C9 | H15 | 179.8° | 179.4° |
| C7 | C6 | N1 | H5 | 120.4° | 120.0° |
| C7 | C6 | N1 | H6 | 120.4° | 120.0° |
| C7 | C6 | N1 | C5 | 162.6° | 180.0° |
| C7 | C6 | N1 | H1 | 76.7° | 56.1° |
| C7 | C6 | H5 | H6 | 118.7° | 120.0° |
| C6 | C7 | C8 | H7 | 0.8° | 0.0° |
| C6 | C7 | C12 | H11 | 0.4° | 0.4° |
| C6 | N1 | C5 | H1 | 120.7° | 124.0° |
| C6 | N1 | C5 | C4 | 143.3° | 180.0° |
| C6 | N1 | C5 | H3 | 23.2° | 60.0° |
| C6 | N1 | C5 | H4 | 96.6° | 60.1° |
| N1 | C6 | H5 | H6 | 118.7° | 120.0° |
| N1 | C5 | C4 | H3 | 120.2° | 120.1° |
| N1 | C5 | C4 | H4 | 120.2° | 119.9° |
| N1 | C5 | C4 | C13 | 62.3° | 90.1° |
| N1 | C5 | C4 | C3 | 115.9° | 90.3° |
| N1 | C5 | H3 | H4 | 119.6° | 120.0° |
| C5 | N1 | C6 | H5 | 42.2° | 60.0° |
| C5 | N1 | C6 | H6 | 76.9° | 60.0° |
| C5 | C4 | C13 | C3 | 178.2° | 179.7° |
| C5 | C4 | C13 | C14 | 179.5° | 179.7° |
| C5 | C4 | C3 | C2 | 178.4° | 179.7° |
| C4 | C5 | N1 | H1 | 96.0° | 56.0° |
| C4 | C5 | H3 | H4 | 119.5° | 120.0° |
| C5 | C4 | C13 | H9 | 0.5° | 0.3° |
| C5 | C4 | C3 | H14 | 1.6° | 0.3° |
| C4 | C13 | C14 | H9 | 180.0° | 179.9° |
| C13 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C13 | C14 | C1 | 1.5° | 0.1° |
| C13 | C4 | C5 | H3 | 57.9° | 30.0° |
| C13 | C4 | C5 | H4 | 177.6° | 150.0° |
| C4 | C13 | C14 | H12 | 178.5° | 179.9° |
| C13 | C4 | C3 | H14 | 179.8° | 180.0° |
| C3 | C4 | C13 | C14 | 1.3° | 0.1° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C3 | C4 | C5 | H3 | 124.0° | 149.7° |
| C3 | C4 | C5 | H4 | 4.3° | 29.7° |
| C3 | C4 | C13 | H9 | 178.7° | 180.0° |
| C4 | C3 | C2 | H13 | 179.4° | 180.0° |
| C13 | C14 | C1 | H12 | 180.0° | 180.0° |
| C13 | C14 | C1 | C2 | 0.7° | 0.0° |
| C13 | C14 | C1 | F1 | 178.8° | 180.0° |
| C3 | C2 | C1 | C14 | 0.3° | 0.0° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | F1 | 179.8° | 179.9° |
| C14 | C1 | C2 | F1 | 179.5° | 180.0° |
| C1 | C14 | C13 | H9 | 178.5° | 180.0° |
| C14 | C1 | C2 | H13 | 179.7° | 180.0° |
| C2 | C1 | C14 | H12 | 179.3° | 180.0° |
| C1 | C2 | C3 | H14 | 179.4° | 180.0° |
| F1 | C1 | C14 | H12 | 1.2° | 0.0° |
| F1 | C1 | C2 | H13 | 0.1° | 0.0° |
| H1 | N1 | C5 | H3 | 143.9° | 176.0° |
| H1 | N1 | C5 | H4 | 24.1° | 63.9° |
| H1 | N1 | C6 | H5 | 162.9° | 63.9° |
| H1 | N1 | C6 | H6 | 43.8° | 176.0° |
| H7 | C8 | C9 | H15 | 0.2° | 0.5° |
| H8 | C10 | C11 | H10 | 1.0° | 0.6° |
| H8 | C10 | C9 | H15 | 0.6° | 0.6° |
| H9 | C13 | C14 | H12 | 1.5° | 0.0° |
| H10 | C11 | C12 | H11 | 1.0° | 0.2° |
| H13 | C2 | C3 | H14 | 0.6° | 0.1° |
