A1CBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | doub | 1.28Å | 1.28Å | |
| C | C1 | sing | 1.51Å | 1.55Å | |
| O | C12 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | C16 | sing | 1.51Å | 1.49Å | |
| F | C2 | sing | 1.40Å | 1.33Å | |
| F1 | C2 | sing | 1.40Å | 1.33Å | |
| F2 | C2 | sing | 1.40Å | 1.32Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.44Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C5 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | N1 | sing | 1.34Å | 1.38Å | |
| C12 | N2 | sing | 1.34Å | 1.40Å | |
| C14 | C13 | sing | 1.47Å | 1.46Å | |
| N2 | C13 | sing | 1.35Å | 1.41Å | |
| C13 | O1 | doub | 1.22Å | 1.22Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C19 | sing | 1.39Å | 1.41Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 114.4° | 120.0° |
| N | C | H1 | 122.8° | 120.0° |
| C | N | H | 112.0° | 120.1° |
| C | C1 | N1 | 109.5° | 109.5° |
| C | C1 | H3 | 109.5° | 109.5° |
| C | C1 | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 122.8° | 120.0° |
| O | C12 | N1 | 121.9° | 118.6° |
| O | C12 | N2 | 121.2° | 118.6° |
| C1 | N1 | C12 | 116.2° | 119.7° |
| C1 | N1 | C19 | 120.2° | 119.6° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| C16 | C2 | F | 112.5° | 109.4° |
| C16 | C2 | F1 | 112.6° | 109.5° |
| C16 | C2 | F2 | 112.5° | 109.5° |
| C2 | C16 | C15 | 119.8° | 119.8° |
| C2 | C16 | C17 | 120.6° | 119.8° |
| F | C2 | F1 | 105.1° | 109.5° |
| F | C2 | F2 | 106.1° | 109.5° |
| F1 | C2 | F2 | 107.5° | 109.5° |
| C4 | C3 | C11 | 119.2° | 118.4° |
| C4 | C3 | N2 | 121.4° | 120.8° |
| C3 | C4 | N3 | 124.0° | 121.6° |
| C3 | C4 | H4 | 118.0° | 119.2° |
| C11 | C3 | N2 | 119.4° | 120.8° |
| C3 | C11 | C6 | 117.2° | 118.2° |
| C3 | C11 | C10 | 124.8° | 122.2° |
| C3 | N2 | C12 | 116.9° | 119.4° |
| C3 | N2 | C13 | 117.2° | 119.4° |
| C4 | N3 | C5 | 117.7° | 122.9° |
| N3 | C4 | H4 | 118.0° | 119.2° |
| C6 | C5 | N3 | 124.3° | 120.2° |
| C5 | C6 | C7 | 123.3° | 122.0° |
| C5 | C6 | C11 | 117.7° | 118.7° |
| C6 | C5 | H5 | 117.9° | 119.9° |
| N3 | C5 | H5 | 117.8° | 119.9° |
| C7 | C6 | C11 | 119.0° | 119.3° |
| C6 | C7 | C8 | 120.6° | 119.5° |
| C6 | C7 | H6 | 119.7° | 120.2° |
| C6 | C11 | C10 | 118.0° | 119.6° |
| C7 | C8 | C9 | 120.7° | 121.1° |
| C7 | C8 | H7 | 119.7° | 119.5° |
| C8 | C7 | H6 | 119.7° | 120.2° |
| C8 | C9 | C10 | 120.7° | 121.0° |
| C8 | C9 | H8 | 119.7° | 119.5° |
| C9 | C8 | H7 | 119.7° | 119.4° |
| C9 | C10 | C11 | 121.0° | 119.5° |
| C9 | C10 | H9 | 119.4° | 120.2° |
| C10 | C9 | H8 | 119.7° | 119.5° |
| C11 | C10 | H9 | 119.5° | 120.3° |
| N1 | C12 | N2 | 116.9° | 122.8° |
| C12 | N1 | C19 | 122.7° | 120.7° |
| C12 | N2 | C13 | 125.7° | 121.3° |
| C14 | C13 | N2 | 114.5° | 118.3° |
| C14 | C13 | O1 | 124.5° | 120.9° |
| C13 | C14 | C15 | 119.2° | 121.7° |
| C13 | C14 | C19 | 121.4° | 118.3° |
| N2 | C13 | O1 | 120.8° | 120.9° |
| C15 | C14 | C19 | 119.3° | 120.0° |
| C14 | C15 | C16 | 120.8° | 119.5° |
| C14 | C15 | H10 | 119.6° | 120.2° |
| C14 | C19 | C18 | 119.9° | 119.7° |
| C14 | C19 | N1 | 118.6° | 118.7° |
| C15 | C16 | C17 | 119.2° | 120.4° |
| C16 | C15 | H10 | 119.6° | 120.3° |
| C16 | C17 | C18 | 120.9° | 120.7° |
| C16 | C17 | H11 | 119.5° | 119.6° |
| C17 | C18 | C19 | 119.6° | 119.8° |
| C18 | C17 | H11 | 119.6° | 119.7° |
| C17 | C18 | H12 | 120.2° | 120.1° |
| C18 | C19 | N1 | 121.4° | 121.6° |
| C19 | C18 | H12 | 120.2° | 120.1° |
| H3 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H1 | 180.0° | 180.0° |
| N | C | C1 | N1 | 129.3° | 125.0° |
| N | C | C1 | H3 | 9.2° | 5.0° |
| N | C | C1 | H2 | 110.7° | 115.0° |
| C | C1 | N1 | H3 | 120.0° | 120.0° |
| C | C1 | N1 | H2 | 120.0° | 120.0° |
| C | C1 | N1 | C12 | 65.9° | 90.0° |
| C | C1 | N1 | C19 | 103.7° | 90.0° |
| C | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C | N | H | 180.0° | 180.0° |
| O | C12 | N1 | C1 | 10.6° | 0.3° |
| O | C12 | N2 | C3 | 3.9° | 0.3° |
| O | C12 | N1 | N2 | 177.9° | 179.7° |
| O | C12 | N2 | C13 | 179.0° | 179.7° |
| O | C12 | N1 | C19 | 180.0° | 179.7° |
| C1 | N1 | C12 | C19 | 169.3° | 179.9° |
| C1 | N1 | C12 | N2 | 167.3° | 180.0° |
| C1 | N1 | C19 | C14 | 165.0° | 180.0° |
| C1 | N1 | C19 | C18 | 11.7° | 0.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | C | H1 | 50.7° | 55.0° |
| C16 | C2 | F | F1 | 122.9° | 120.0° |
| C16 | C2 | F | F2 | 123.4° | 120.0° |
| C16 | C2 | F1 | F2 | 124.4° | 120.0° |
| C2 | C16 | C15 | C14 | 168.3° | 180.0° |
| C2 | C16 | C15 | C17 | 172.4° | 179.9° |
| C2 | C16 | C17 | C18 | 168.1° | 180.0° |
| C2 | C16 | C15 | H10 | 11.7° | 0.0° |
| C2 | C16 | C17 | H11 | 11.9° | 0.0° |
| F | C2 | F1 | F2 | 112.7° | 120.0° |
| F | C2 | C16 | C15 | 6.1° | 30.0° |
| F | C2 | C16 | C17 | 166.2° | 149.9° |
| F1 | C2 | C16 | C15 | 124.7° | 150.0° |
| F1 | C2 | C16 | C17 | 47.6° | 30.0° |
| F2 | C2 | C16 | C15 | 113.7° | 90.0° |
| F2 | C2 | C16 | C17 | 74.0° | 90.0° |
| C4 | C3 | C11 | N2 | 179.4° | 179.8° |
| C3 | C4 | N3 | H4 | 180.0° | 179.7° |
| C3 | C4 | N3 | C5 | 0.3° | 0.0° |
| C4 | C3 | C11 | C6 | 0.3° | 0.0° |
| C4 | C3 | C11 | C10 | 179.4° | 179.9° |
| C4 | C3 | N2 | C12 | 99.5° | 90.0° |
| C4 | C3 | N2 | C13 | 76.0° | 90.1° |
| C11 | C3 | C4 | N3 | 0.4° | 0.0° |
| C3 | C11 | C6 | C5 | 0.2° | 0.0° |
| C3 | C11 | C6 | C7 | 179.9° | 180.0° |
| C3 | C11 | C6 | C10 | 179.8° | 180.0° |
| C3 | C11 | C10 | C9 | 179.0° | 180.0° |
| C11 | C3 | N2 | C12 | 81.2° | 90.2° |
| C11 | C3 | N2 | C13 | 103.4° | 89.7° |
| C3 | C11 | C10 | H9 | 1.0° | 0.1° |
| C11 | C3 | C4 | H4 | 179.6° | 179.8° |
| N2 | C3 | C4 | N3 | 179.0° | 179.8° |
| N2 | C3 | C11 | C6 | 179.0° | 179.8° |
| N2 | C3 | C11 | C10 | 1.2° | 0.3° |
| C3 | N2 | C12 | N1 | 174.0° | 180.0° |
| C3 | N2 | C12 | C13 | 175.0° | 179.9° |
| C3 | N2 | C13 | C14 | 173.3° | 180.0° |
| C3 | N2 | C13 | O1 | 11.6° | 0.1° |
| N2 | C3 | C4 | H4 | 1.0° | 0.0° |
| C4 | N3 | C5 | C6 | 0.1° | 0.1° |
| C4 | N3 | C5 | H5 | 179.9° | 179.9° |
| C6 | C5 | N3 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C11 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 178.8° | 179.9° |
| C5 | C6 | C11 | C10 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 1.2° | 0.0° |
| N3 | C5 | C6 | C7 | 180.0° | 180.0° |
| N3 | C5 | C6 | C11 | 0.1° | 0.0° |
| C5 | N3 | C4 | H4 | 179.7° | 179.7° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C7 | C6 | C11 | C10 | 0.4° | 0.1° |
| C6 | C7 | C8 | H7 | 179.2° | 180.0° |
| C7 | C6 | C5 | H5 | 0.0° | 0.1° |
| C11 | C6 | C7 | C8 | 1.1° | 0.1° |
| C6 | C11 | C10 | C9 | 0.7° | 0.0° |
| C6 | C11 | C10 | H9 | 179.3° | 179.9° |
| C11 | C6 | C7 | H6 | 178.9° | 179.9° |
| C11 | C6 | C5 | H5 | 179.9° | 179.9° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.0° |
| C8 | C9 | C10 | H9 | 179.0° | 179.9° |
| C9 | C8 | C7 | H6 | 179.2° | 179.9° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H7 | 179.7° | 180.0° |
| C11 | C10 | C9 | H8 | 179.0° | 180.0° |
| N1 | C12 | N2 | C13 | 1.0° | 0.0° |
| C12 | N1 | C19 | C14 | 3.9° | 0.0° |
| C12 | N1 | C19 | C18 | 179.4° | 180.0° |
| C12 | N1 | C1 | H3 | 54.1° | 149.9° |
| C12 | N1 | C1 | H2 | 174.1° | 30.0° |
| C12 | N2 | C13 | C14 | 1.7° | 0.1° |
| C12 | N2 | C13 | O1 | 173.4° | 180.0° |
| N2 | C12 | N1 | C19 | 2.0° | 0.0° |
| C14 | C13 | N2 | O1 | 175.1° | 179.8° |
| C13 | C14 | C15 | C19 | 176.8° | 180.0° |
| C13 | C14 | C15 | C16 | 177.1° | 180.0° |
| C13 | C14 | C19 | C18 | 178.6° | 180.0° |
| C13 | C14 | C19 | N1 | 4.6° | 0.0° |
| C13 | C14 | C15 | H10 | 2.9° | 0.1° |
| N2 | C13 | C14 | C15 | 173.2° | 179.9° |
| N2 | C13 | C14 | C19 | 3.5° | 0.1° |
| O1 | C13 | C14 | C15 | 11.9° | 0.1° |
| O1 | C13 | C14 | C19 | 171.4° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 4.1° | 0.1° |
| C15 | C14 | C19 | C18 | 4.7° | 0.0° |
| C15 | C14 | C19 | N1 | 172.1° | 180.0° |
| C19 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C19 | C18 | C17 | 4.6° | 0.0° |
| C14 | C19 | C18 | N1 | 176.7° | 180.0° |
| C19 | C14 | C15 | H10 | 179.7° | 180.0° |
| C14 | C19 | C18 | H12 | 175.4° | 180.0° |
| C15 | C16 | C17 | C18 | 4.2° | 0.1° |
| C15 | C16 | C17 | H11 | 175.8° | 179.9° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C16 | C15 | H10 | 175.9° | 180.0° |
| C16 | C17 | C18 | H12 | 179.9° | 180.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | N1 | 172.0° | 180.0° |
| C19 | C18 | C17 | H11 | 179.8° | 180.0° |
| C19 | N1 | C1 | H3 | 136.3° | 30.0° |
| C19 | N1 | C1 | H2 | 16.3° | 150.0° |
| N1 | C19 | C18 | H12 | 7.9° | 0.0° |
| H3 | C1 | C | H1 | 170.8° | 175.0° |
| H2 | C1 | C | H1 | 69.3° | 65.0° |
| H11 | C17 | C18 | H12 | 0.1° | 0.0° |
| H1 | C | N | H | 0.0° | 0.0° |
| H9 | C10 | C9 | H8 | 1.0° | 0.1° |
| H8 | C9 | C8 | H7 | 0.3° | 0.1° |
| H7 | C8 | C7 | H6 | 0.8° | 0.0° |
