O3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N | sing | 1.40Å | 1.42Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| O | C13 | doub | 1.21Å | 1.22Å | |
| N | C13 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| C11 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.34Å | |
| C6 | F1 | sing | 1.35Å | 1.35Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N1 | C15 | 117.2° | 121.8° |
| N1 | C16 | C17 | 123.5° | 120.9° |
| N1 | C16 | H10 | 118.3° | 119.6° |
| N1 | C15 | C14 | 123.5° | 120.7° |
| N1 | C15 | H3 | 118.2° | 119.7° |
| C16 | C17 | C18 | 119.7° | 119.2° |
| C16 | C17 | H4 | 120.2° | 120.4° |
| C17 | C16 | H10 | 118.2° | 119.5° |
| C15 | C14 | C18 | 118.7° | 119.0° |
| C15 | C14 | N | 121.7° | 120.5° |
| C14 | C15 | H3 | 118.2° | 119.6° |
| C17 | C18 | C14 | 117.4° | 118.4° |
| C17 | C18 | C19 | 120.7° | 120.8° |
| C18 | C17 | H4 | 120.1° | 120.4° |
| C18 | C14 | N | 119.4° | 120.5° |
| C14 | C18 | C19 | 121.9° | 120.8° |
| C14 | N | C13 | 122.4° | 120.0° |
| C14 | N | H6 | 118.8° | 120.0° |
| C18 | C19 | H7 | 109.5° | 109.5° |
| C18 | C19 | H8 | 109.5° | 109.5° |
| C18 | C19 | H9 | 109.5° | 109.5° |
| O | C13 | N | 123.0° | 120.0° |
| O | C13 | C12 | 121.3° | 120.1° |
| N | C13 | C12 | 115.7° | 120.0° |
| C13 | N | H6 | 118.8° | 120.0° |
| C13 | C12 | C11 | 111.9° | 109.5° |
| C13 | C12 | H11 | 108.9° | 109.5° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C12 | C11 | C10 | 120.3° | 119.9° |
| C12 | C11 | C20 | 120.8° | 120.0° |
| C11 | C12 | H11 | 108.8° | 109.5° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C10 | C9 | 119.4° | 120.3° |
| C10 | C11 | C20 | 118.9° | 120.1° |
| C11 | C10 | H2 | 120.3° | 119.8° |
| C10 | C9 | CL | 118.9° | 120.0° |
| C10 | C9 | C8 | 122.0° | 120.1° |
| C9 | C10 | H2 | 120.3° | 119.9° |
| CL | C9 | C8 | 118.9° | 120.0° |
| C11 | C20 | C7 | 121.9° | 119.9° |
| C11 | C20 | H5 | 119.1° | 120.0° |
| C9 | C8 | C7 | 119.4° | 119.9° |
| C9 | C8 | H1 | 120.3° | 120.1° |
| C8 | C7 | C20 | 118.4° | 119.8° |
| C8 | C7 | C4 | 120.5° | 120.1° |
| C7 | C8 | H1 | 120.3° | 120.1° |
| C20 | C7 | C4 | 121.2° | 120.1° |
| C7 | C20 | H5 | 119.1° | 120.1° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C1 | 122.1° | 120.2° |
| C2 | C3 | H13 | 119.5° | 120.0° |
| C3 | C2 | H14 | 119.0° | 119.9° |
| C3 | C4 | C7 | 119.2° | 120.1° |
| C3 | C4 | C5 | 116.3° | 119.7° |
| C4 | C3 | H13 | 119.5° | 120.0° |
| C7 | C4 | C5 | 124.4° | 120.2° |
| C2 | C1 | C6 | 116.3° | 120.3° |
| C2 | C1 | C | 120.7° | 119.9° |
| C1 | C2 | H14 | 119.0° | 119.9° |
| C4 | C5 | C6 | 122.3° | 119.9° |
| C4 | C5 | F | 119.4° | 120.1° |
| C6 | C1 | C | 122.8° | 119.9° |
| C1 | C6 | C5 | 121.9° | 120.0° |
| C1 | C6 | F1 | 119.0° | 120.0° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C6 | C5 | F | 118.2° | 120.1° |
| C5 | C6 | F1 | 119.1° | 120.0° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H7 | C19 | H9 | 109.4° | 109.4° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C16 | C17 | H10 | 180.0° | 180.0° |
| C16 | N1 | C15 | C14 | 1.2° | 0.1° |
| N1 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | N1 | C15 | H3 | 178.8° | 179.9° |
| N1 | C16 | C17 | H4 | 179.3° | 179.9° |
| C15 | N1 | C16 | C17 | 0.2° | 0.0° |
| N1 | C15 | C14 | H3 | 180.0° | 179.9° |
| N1 | C15 | C14 | C18 | 1.2° | 0.1° |
| N1 | C15 | C14 | N | 173.4° | 180.0° |
| C15 | N1 | C16 | H10 | 179.8° | 180.0° |
| C16 | C17 | C18 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | C14 | 0.7° | 0.0° |
| C16 | C17 | C18 | C19 | 177.1° | 180.0° |
| C15 | C14 | C18 | C17 | 0.2° | 0.1° |
| C15 | C14 | C18 | N | 174.7° | 179.9° |
| C15 | C14 | C18 | C19 | 177.9° | 179.9° |
| C15 | C14 | N | C13 | 74.2° | 34.5° |
| C15 | C14 | N | H6 | 105.8° | 145.5° |
| C17 | C18 | C14 | C19 | 177.7° | 180.0° |
| C17 | C18 | C14 | N | 174.5° | 180.0° |
| C17 | C18 | C19 | H7 | 91.1° | 90.0° |
| C17 | C18 | C19 | H8 | 148.8° | 150.0° |
| C17 | C18 | C19 | H9 | 28.8° | 30.0° |
| C18 | C17 | C16 | H10 | 179.3° | 180.0° |
| C18 | C14 | N | C13 | 100.3° | 145.4° |
| C18 | C14 | C15 | H3 | 178.8° | 180.0° |
| C14 | C18 | C17 | H4 | 179.3° | 180.0° |
| C18 | C14 | N | H6 | 79.7° | 34.6° |
| C14 | C18 | C19 | H7 | 91.2° | 90.1° |
| C14 | C18 | C19 | H8 | 28.8° | 30.0° |
| C14 | C18 | C19 | H9 | 148.8° | 150.0° |
| N | C14 | C18 | C19 | 3.2° | 0.0° |
| C14 | N | C13 | O | 0.4° | 4.4° |
| C14 | N | C13 | H6 | 180.0° | 180.0° |
| C14 | N | C13 | C12 | 179.8° | 175.6° |
| N | C14 | C15 | H3 | 6.6° | 0.1° |
| C19 | C18 | C17 | H4 | 2.9° | 0.0° |
| C18 | C19 | H7 | H8 | 120.0° | 120.1° |
| C18 | C19 | H7 | H9 | 120.0° | 120.0° |
| C18 | C19 | H8 | H9 | 120.0° | 120.0° |
| O | C13 | N | C12 | 179.4° | 180.0° |
| O | C13 | C12 | C11 | 11.3° | 0.0° |
| O | C13 | N | H6 | 179.6° | 175.6° |
| O | C13 | C12 | H11 | 109.1° | 120.0° |
| O | C13 | C12 | H12 | 131.6° | 120.0° |
| N | C13 | C12 | C11 | 169.3° | 180.0° |
| N | C13 | C12 | H11 | 70.3° | 60.0° |
| N | C13 | C12 | H12 | 49.0° | 60.0° |
| C13 | C12 | C11 | H11 | 120.4° | 120.0° |
| C13 | C12 | C11 | H12 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 118.0° | 90.0° |
| C13 | C12 | C11 | C20 | 60.0° | 90.3° |
| C12 | C13 | N | H6 | 0.2° | 4.4° |
| C13 | C12 | H11 | H12 | 118.9° | 120.0° |
| C12 | C11 | C10 | C20 | 178.0° | 179.8° |
| C12 | C11 | C10 | C9 | 177.5° | 180.0° |
| C12 | C11 | C20 | C7 | 176.3° | 179.8° |
| C12 | C11 | C10 | H2 | 2.5° | 0.1° |
| C12 | C11 | C20 | H5 | 3.7° | 0.3° |
| C11 | C12 | H11 | H12 | 118.9° | 120.0° |
| C11 | C10 | C9 | H2 | 180.0° | 179.9° |
| C11 | C10 | C9 | CL | 174.5° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.2° |
| C10 | C11 | C20 | C7 | 1.7° | 0.0° |
| C10 | C11 | C20 | H5 | 178.2° | 179.9° |
| C10 | C11 | C12 | H11 | 121.6° | 30.0° |
| C10 | C11 | C12 | H12 | 2.4° | 150.1° |
| C10 | C9 | CL | C8 | 175.9° | 179.8° |
| C9 | C10 | C11 | C20 | 0.6° | 0.2° |
| C10 | C9 | C8 | C7 | 1.9° | 0.1° |
| C10 | C9 | C8 | H1 | 178.1° | 180.0° |
| CL | C9 | C8 | C7 | 173.8° | 179.7° |
| CL | C9 | C8 | H1 | 6.1° | 0.2° |
| CL | C9 | C10 | H2 | 5.5° | 0.1° |
| C11 | C20 | C7 | C8 | 1.1° | 0.3° |
| C11 | C20 | C7 | H5 | 180.0° | 180.0° |
| C11 | C20 | C7 | C4 | 180.0° | 180.0° |
| C20 | C11 | C10 | H2 | 179.4° | 179.7° |
| C20 | C11 | C12 | H11 | 60.4° | 149.7° |
| C20 | C11 | C12 | H12 | 179.6° | 29.7° |
| C9 | C8 | C7 | H1 | 180.0° | 179.9° |
| C9 | C8 | C7 | C20 | 0.7° | 0.3° |
| C9 | C8 | C7 | C4 | 178.2° | 179.9° |
| C8 | C9 | C10 | H2 | 178.8° | 179.7° |
| C8 | C7 | C20 | C4 | 178.9° | 179.7° |
| C8 | C7 | C4 | C3 | 34.6° | 130.3° |
| C8 | C7 | C4 | C5 | 142.3° | 50.0° |
| C8 | C7 | C20 | H5 | 178.9° | 179.7° |
| C20 | C7 | C4 | C3 | 146.6° | 50.0° |
| C20 | C7 | C4 | C5 | 36.6° | 129.7° |
| C20 | C7 | C8 | H1 | 179.3° | 179.8° |
| C2 | C3 | C4 | H13 | 180.0° | 179.5° |
| C2 | C3 | C4 | C7 | 175.7° | 179.7° |
| C3 | C2 | C1 | H14 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C3 | C2 | C1 | C6 | 2.1° | 0.8° |
| C3 | C2 | C1 | C | 173.4° | 179.9° |
| C3 | C4 | C7 | C5 | 176.8° | 179.7° |
| C4 | C3 | C2 | C1 | 0.0° | 0.5° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | F | 177.8° | 179.7° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C7 | C4 | C5 | C6 | 176.3° | 180.0° |
| C7 | C4 | C5 | F | 0.9° | 0.0° |
| C4 | C7 | C8 | H1 | 1.8° | 0.1° |
| C4 | C7 | C20 | H5 | 0.0° | 0.1° |
| C7 | C4 | C3 | H13 | 4.3° | 0.2° |
| C2 | C1 | C6 | C | 175.5° | 179.1° |
| C2 | C1 | C6 | C5 | 2.9° | 0.6° |
| C2 | C1 | C6 | F1 | 177.8° | 179.4° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C2 | C1 | C | H15 | 92.2° | 90.0° |
| C2 | C1 | C | H16 | 147.7° | 150.0° |
| C2 | C1 | C | H17 | 27.8° | 30.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C4 | C5 | C6 | F | 177.2° | 180.0° |
| C4 | C5 | C6 | F1 | 179.1° | 180.0° |
| C5 | C4 | C3 | H13 | 178.6° | 179.4° |
| C1 | C6 | C5 | F1 | 179.3° | 180.0° |
| C1 | C6 | C5 | F | 175.6° | 180.0° |
| C6 | C1 | C2 | H14 | 177.8° | 179.7° |
| C6 | C1 | C | H15 | 92.5° | 89.1° |
| C6 | C1 | C | H16 | 27.6° | 30.9° |
| C6 | C1 | C | H17 | 147.5° | 150.9° |
| C | C1 | C6 | C5 | 172.6° | 179.7° |
| C | C1 | C6 | F1 | 6.7° | 0.3° |
| C | C1 | C2 | H14 | 6.6° | 0.6° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| F | C5 | C6 | F1 | 3.7° | 0.0° |
| H4 | C17 | C16 | H10 | 0.7° | 0.1° |
| H7 | C19 | H8 | H9 | 120.0° | 120.0° |
| H13 | C3 | C2 | H14 | 0.0° | 0.5° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
