A1CB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| N | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C9 | doub | 1.42Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C11 | sing | 1.34Å | 1.39Å | |
| N1 | C18 | sing | 1.35Å | 1.40Å | |
| O | C11 | doub | 1.22Å | 1.22Å | |
| C11 | N2 | sing | 1.34Å | 1.36Å | |
| N2 | C12 | sing | 1.39Å | 1.39Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.49Å | |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.46Å | |
| O1 | C18 | doub | 1.22Å | 1.21Å | |
| F | C19 | sing | 1.40Å | 1.33Å | |
| F1 | C19 | sing | 1.40Å | 1.33Å | |
| C19 | F2 | sing | 1.40Å | 1.32Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.9° | 109.5° |
| C | C1 | H4 | 108.1° | 109.5° |
| C | C1 | H3 | 108.1° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C2 | N | 112.8° | 119.2° |
| C1 | C2 | C10 | 125.2° | 119.2° |
| C2 | C1 | H4 | 108.1° | 109.5° |
| C2 | C1 | H3 | 108.1° | 109.5° |
| N | C2 | C10 | 121.5° | 121.6° |
| C2 | N | C3 | 119.2° | 122.9° |
| C2 | C10 | C9 | 120.2° | 118.4° |
| C2 | C10 | N1 | 120.7° | 120.8° |
| N | C3 | C4 | 124.5° | 120.2° |
| N | C3 | H5 | 117.7° | 119.9° |
| C3 | C4 | C5 | 122.8° | 122.0° |
| C3 | C4 | C9 | 118.0° | 118.7° |
| C4 | C3 | H5 | 117.7° | 119.9° |
| C5 | C4 | C9 | 119.1° | 119.3° |
| C4 | C5 | C6 | 120.6° | 119.5° |
| C4 | C5 | H6 | 119.7° | 120.3° |
| C4 | C9 | C8 | 118.0° | 119.6° |
| C4 | C9 | C10 | 116.5° | 118.2° |
| C5 | C6 | C7 | 120.6° | 121.1° |
| C6 | C5 | H6 | 119.7° | 120.2° |
| C5 | C6 | H7 | 119.7° | 119.5° |
| C6 | C7 | C8 | 120.6° | 121.0° |
| C7 | C6 | H7 | 119.7° | 119.4° |
| C6 | C7 | H8 | 119.7° | 119.5° |
| C7 | C8 | C9 | 121.0° | 119.5° |
| C8 | C7 | H8 | 119.7° | 119.6° |
| C7 | C8 | H9 | 119.5° | 120.2° |
| C8 | C9 | C10 | 125.5° | 122.2° |
| C9 | C8 | H9 | 119.5° | 120.3° |
| C9 | C10 | N1 | 119.0° | 120.8° |
| C10 | N1 | C11 | 117.3° | 119.3° |
| C10 | N1 | C18 | 116.8° | 119.4° |
| C11 | N1 | C18 | 125.8° | 121.3° |
| N1 | C11 | O | 122.0° | 118.6° |
| N1 | C11 | N2 | 116.0° | 122.8° |
| N1 | C18 | C17 | 115.0° | 118.3° |
| N1 | C18 | O1 | 120.7° | 120.9° |
| O | C11 | N2 | 122.0° | 118.6° |
| C11 | N2 | C12 | 124.1° | 120.6° |
| C11 | N2 | H10 | 118.0° | 119.7° |
| N2 | C12 | C13 | 121.0° | 121.6° |
| N2 | C12 | C17 | 119.2° | 118.8° |
| C12 | N2 | H10 | 118.0° | 119.7° |
| C13 | C12 | C17 | 119.6° | 119.7° |
| C12 | C13 | C14 | 119.9° | 119.7° |
| C12 | C13 | H11 | 120.1° | 120.1° |
| C12 | C17 | C16 | 119.6° | 120.0° |
| C12 | C17 | C18 | 119.8° | 118.2° |
| C13 | C14 | C15 | 121.0° | 120.7° |
| C14 | C13 | H11 | 120.0° | 120.1° |
| C13 | C14 | H12 | 119.5° | 119.7° |
| C14 | C15 | C16 | 119.3° | 120.4° |
| C14 | C15 | C19 | 120.7° | 119.8° |
| C15 | C14 | H12 | 119.5° | 119.7° |
| C16 | C15 | C19 | 120.0° | 119.8° |
| C15 | C16 | C17 | 120.6° | 119.5° |
| C15 | C16 | H13 | 119.7° | 120.3° |
| C15 | C19 | F | 112.5° | 109.4° |
| C15 | C19 | F1 | 113.0° | 109.5° |
| C15 | C19 | F2 | 112.4° | 109.5° |
| C16 | C17 | C18 | 120.3° | 121.8° |
| C17 | C16 | H13 | 119.7° | 120.2° |
| C17 | C18 | O1 | 124.3° | 120.8° |
| F | C19 | F1 | 106.1° | 109.5° |
| F | C19 | F2 | 107.5° | 109.5° |
| F1 | C19 | F2 | 104.7° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H4 | 120.8° | 120.1° |
| C | C1 | C2 | H3 | 120.8° | 119.9° |
| C | C1 | C2 | N | 107.0° | 90.0° |
| C | C1 | C2 | C10 | 81.6° | 90.3° |
| C | C1 | H4 | H3 | 117.6° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 119.9° |
| C1 | C2 | N | C10 | 171.7° | 179.7° |
| C1 | C2 | N | C3 | 169.6° | 180.0° |
| C1 | C2 | C10 | C9 | 169.3° | 179.9° |
| C1 | C2 | C10 | N1 | 5.6° | 0.0° |
| C2 | C1 | H4 | H3 | 117.5° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H1 | 60.0° | 59.9° |
| C2 | C1 | C | H | 60.0° | 60.0° |
| C2 | N | C3 | C4 | 1.0° | 0.0° |
| N | C2 | C10 | C9 | 1.4° | 0.3° |
| N | C2 | C10 | N1 | 176.3° | 179.7° |
| N | C2 | C1 | H4 | 132.2° | 149.9° |
| N | C2 | C1 | H3 | 13.8° | 29.9° |
| C2 | N | C3 | H5 | 179.0° | 179.7° |
| C10 | C2 | N | C3 | 2.1° | 0.3° |
| C2 | C10 | C9 | C4 | 0.5° | 0.0° |
| C2 | C10 | C9 | C8 | 178.4° | 179.7° |
| C2 | C10 | C9 | N1 | 175.0° | 179.9° |
| C2 | C10 | N1 | C11 | 107.4° | 90.0° |
| C2 | C10 | N1 | C18 | 68.8° | 90.0° |
| C10 | C2 | C1 | H4 | 39.2° | 29.7° |
| C10 | C2 | C1 | H3 | 157.6° | 149.8° |
| N | C3 | C4 | H5 | 180.0° | 179.8° |
| N | C3 | C4 | C5 | 177.8° | 179.7° |
| N | C3 | C4 | C9 | 0.9° | 0.2° |
| C3 | C4 | C5 | C9 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 178.9° | 179.9° |
| C3 | C4 | C9 | C8 | 179.6° | 180.0° |
| C3 | C4 | C9 | C10 | 1.5° | 0.3° |
| C3 | C4 | C5 | H6 | 1.1° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C4 | C9 | C8 | 0.9° | 0.0° |
| C5 | C4 | C9 | C10 | 177.2° | 179.7° |
| C5 | C4 | C3 | H5 | 2.2° | 0.0° |
| C4 | C5 | C6 | H7 | 179.6° | 180.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C9 | C8 | C7 | 0.9° | 0.0° |
| C4 | C9 | C8 | C10 | 177.9° | 179.7° |
| C4 | C9 | C10 | N1 | 174.5° | 179.9° |
| C9 | C4 | C3 | H5 | 179.1° | 180.0° |
| C9 | C4 | C5 | H6 | 179.7° | 179.9° |
| C4 | C9 | C8 | H9 | 179.1° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C5 | C6 | C7 | H8 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | H6 | 179.6° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 177.0° | 179.7° |
| C8 | C7 | C6 | H7 | 179.6° | 179.9° |
| C8 | C9 | C10 | N1 | 3.4° | 0.3° |
| C9 | C8 | C7 | H8 | 179.8° | 179.9° |
| C9 | C10 | N1 | C11 | 77.6° | 90.0° |
| C9 | C10 | N1 | C18 | 106.2° | 89.9° |
| C10 | C9 | C8 | H9 | 3.0° | 0.2° |
| C10 | N1 | C11 | C18 | 175.8° | 179.9° |
| C10 | N1 | C11 | O | 6.8° | 0.4° |
| C10 | N1 | C11 | N2 | 173.8° | 180.0° |
| C10 | N1 | C18 | C17 | 173.1° | 179.5° |
| C10 | N1 | C18 | O1 | 7.0° | 0.1° |
| N1 | C11 | O | N2 | 179.4° | 179.7° |
| N1 | C11 | N2 | C12 | 0.1° | 0.3° |
| C11 | N1 | C18 | C17 | 2.7° | 0.4° |
| C11 | N1 | C18 | O1 | 177.2° | 179.8° |
| N1 | C11 | N2 | H10 | 179.9° | 179.8° |
| C18 | N1 | C11 | O | 177.5° | 179.7° |
| C18 | N1 | C11 | N2 | 2.0° | 0.1° |
| N1 | C18 | C17 | C12 | 1.4° | 0.7° |
| N1 | C18 | C17 | C16 | 172.6° | 179.8° |
| N1 | C18 | C17 | O1 | 179.9° | 179.4° |
| O | C11 | N2 | C12 | 179.5° | 180.0° |
| O | C11 | N2 | H10 | 0.4° | 0.1° |
| C11 | N2 | C12 | H10 | 180.0° | 179.9° |
| C11 | N2 | C12 | C13 | 173.9° | 180.0° |
| C11 | N2 | C12 | C17 | 1.2° | 0.0° |
| N2 | C12 | C13 | C17 | 175.1° | 180.0° |
| N2 | C12 | C13 | C14 | 173.3° | 180.0° |
| N2 | C12 | C17 | C16 | 174.4° | 180.0° |
| N2 | C12 | C17 | C18 | 0.4° | 0.5° |
| N2 | C12 | C13 | H11 | 6.7° | 0.0° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C12 | C17 | C16 | 0.7° | 0.0° |
| C13 | C12 | C17 | C18 | 174.8° | 179.5° |
| C12 | C13 | C14 | H12 | 178.9° | 180.0° |
| C13 | C12 | N2 | H10 | 6.1° | 0.1° |
| C17 | C12 | C13 | C14 | 1.8° | 0.0° |
| C12 | C17 | C16 | C15 | 1.1° | 0.0° |
| C12 | C17 | C16 | C18 | 174.0° | 179.5° |
| C12 | C17 | C18 | O1 | 178.5° | 179.9° |
| C17 | C12 | C13 | H11 | 178.2° | 179.9° |
| C12 | C17 | C16 | H13 | 178.9° | 180.0° |
| C17 | C12 | N2 | H10 | 178.8° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C13 | C14 | C15 | C19 | 178.4° | 180.0° |
| C14 | C15 | C16 | C19 | 179.1° | 179.9° |
| C14 | C15 | C16 | C17 | 1.8° | 0.0° |
| C14 | C15 | C19 | F | 21.3° | 120.0° |
| C14 | C15 | C19 | F1 | 141.4° | 120.0° |
| C14 | C15 | C19 | F2 | 100.3° | 0.0° |
| C15 | C14 | C13 | H11 | 178.9° | 180.0° |
| C14 | C15 | C16 | H13 | 178.2° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 173.0° | 179.5° |
| C16 | C15 | C19 | F | 157.8° | 60.0° |
| C16 | C15 | C19 | F1 | 37.6° | 59.9° |
| C16 | C15 | C19 | F2 | 80.6° | 180.0° |
| C16 | C15 | C14 | H12 | 179.3° | 180.0° |
| C19 | C15 | C16 | C17 | 177.3° | 180.0° |
| C15 | C19 | F | F1 | 124.0° | 120.0° |
| C15 | C19 | F | F2 | 124.3° | 120.0° |
| C15 | C19 | F1 | F2 | 122.6° | 120.0° |
| C19 | C15 | C14 | H12 | 1.6° | 0.0° |
| C19 | C15 | C16 | H13 | 2.7° | 0.0° |
| C16 | C17 | C18 | O1 | 7.5° | 0.4° |
| C18 | C17 | C16 | H13 | 7.0° | 0.5° |
| F | C19 | F1 | F2 | 113.6° | 120.0° |
| H4 | C1 | C | H2 | 59.2° | 59.9° |
| H4 | C1 | C | H1 | 60.8° | 180.0° |
| H4 | C1 | C | H | 179.2° | 60.1° |
| H3 | C1 | C | H2 | 59.2° | 60.0° |
| H3 | C1 | C | H1 | 179.2° | 60.0° |
| H3 | C1 | C | H | 60.8° | 179.9° |
| H11 | C13 | C14 | H12 | 1.1° | 0.1° |
| H2 | C | H1 | H | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 0.4° | 0.2° |
| H7 | C6 | C7 | H8 | 0.5° | 0.1° |
| H8 | C7 | C8 | H9 | 0.2° | 0.1° |
