A1CN5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| F12 | C12 | sing | 1.35Å | 1.35Å | |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| O09 | C11 | sing | 1.36Å | 1.37Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C22 | N21 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | sing | 1.54Å | 1.52Å | |
| C18 | N21 | sing | 1.47Å | 1.47Å | |
| N21 | C24 | sing | 1.48Å | 1.47Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 121.1° | 120.8° |
| C07 | C04 | C05 | 119.7° | 120.7° |
| C04 | C07 | H11 | 109.5° | 109.5° |
| C04 | C07 | H12 | 109.5° | 109.5° |
| C04 | C07 | H13 | 109.5° | 109.5° |
| C03 | C04 | C05 | 119.1° | 118.5° |
| C04 | C03 | C02 | 119.6° | 119.2° |
| C04 | C03 | H9 | 120.2° | 120.4° |
| C04 | C05 | C06 | 120.4° | 119.3° |
| C04 | C05 | H10 | 119.8° | 120.3° |
| C03 | C02 | N02 | 118.3° | 119.8° |
| C03 | C02 | N01 | 120.4° | 120.6° |
| C02 | C03 | H9 | 120.2° | 120.4° |
| C05 | C06 | N01 | 119.9° | 120.8° |
| C05 | C06 | C08 | 116.8° | 119.6° |
| C06 | C05 | H10 | 119.8° | 120.3° |
| N02 | C02 | N01 | 121.3° | 119.7° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N02 | H21 | 109.5° | 120.0° |
| C02 | N01 | C06 | 120.6° | 121.6° |
| F12 | C12 | C11 | 119.8° | 120.0° |
| F12 | C12 | C13 | 121.2° | 120.1° |
| N01 | C06 | C08 | 123.3° | 119.6° |
| C06 | C08 | O09 | 107.4° | 109.5° |
| C06 | C08 | H14 | 110.0° | 109.5° |
| C06 | C08 | H15 | 110.0° | 109.5° |
| C11 | O09 | C08 | 122.5° | 117.0° |
| O09 | C11 | C12 | 119.9° | 120.1° |
| O09 | C11 | C16 | 120.2° | 120.0° |
| O09 | C08 | H14 | 110.0° | 109.4° |
| O09 | C08 | H15 | 110.0° | 109.5° |
| C11 | C12 | C13 | 119.0° | 119.9° |
| C12 | C11 | C16 | 119.9° | 119.9° |
| C12 | C13 | F13 | 119.3° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C11 | C16 | C15 | 121.4° | 120.0° |
| C11 | C16 | H2 | 119.3° | 120.0° |
| F13 | C13 | C14 | 119.5° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C13 | C14 | H1 | 120.2° | 119.9° |
| C16 | C15 | C14 | 118.8° | 120.1° |
| C16 | C15 | C17 | 118.6° | 119.9° |
| C15 | C16 | H2 | 119.3° | 120.0° |
| C14 | C15 | C17 | 122.6° | 120.0° |
| C15 | C14 | H1 | 120.2° | 120.0° |
| C15 | C17 | C18 | 113.0° | 109.4° |
| C15 | C17 | H3 | 108.6° | 109.5° |
| C15 | C17 | H4 | 108.6° | 109.4° |
| C17 | C18 | N21 | 108.7° | 109.4° |
| C18 | C17 | H3 | 108.6° | 109.5° |
| C18 | C17 | H4 | 108.6° | 109.5° |
| C17 | C18 | H5 | 109.7° | 109.5° |
| C17 | C18 | H6 | 109.7° | 109.5° |
| N21 | C22 | C23 | 89.9° | 87.9° |
| C22 | N21 | C18 | 110.2° | 111.0° |
| C22 | N21 | C24 | 92.1° | 87.8° |
| N21 | C22 | H7 | 114.1° | 113.5° |
| N21 | C22 | H8 | 114.1° | 113.5° |
| C22 | C23 | C24 | 88.2° | 83.6° |
| C23 | C22 | H7 | 114.1° | 113.5° |
| C23 | C22 | H8 | 114.1° | 113.4° |
| C22 | C23 | H16 | 114.5° | 114.2° |
| C22 | C23 | H17 | 114.5° | 114.1° |
| C18 | N21 | C24 | 110.8° | 111.0° |
| N21 | C18 | H5 | 109.7° | 109.5° |
| N21 | C18 | H6 | 109.7° | 109.5° |
| N21 | C24 | C23 | 89.8° | 87.9° |
| N21 | C24 | H18 | 114.1° | 113.5° |
| N21 | C24 | H19 | 114.1° | 113.6° |
| C24 | C23 | H16 | 114.5° | 114.2° |
| C24 | C23 | H17 | 114.5° | 114.2° |
| C23 | C24 | H18 | 114.1° | 113.5° |
| C23 | C24 | H19 | 114.1° | 113.5° |
| H3 | C17 | H4 | 109.4° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 112.8° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H13 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.4° |
| H14 | C08 | H15 | 109.5° | 109.4° |
| H16 | C23 | H17 | 109.5° | 113.4° |
| H18 | C24 | H19 | 109.5° | 112.8° |
| H20 | N02 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.9° | 179.9° |
| C07 | C04 | C03 | C02 | 179.5° | 180.0° |
| C07 | C04 | C05 | C06 | 179.7° | 180.0° |
| C07 | C04 | C03 | H9 | 0.5° | 0.1° |
| C07 | C04 | C05 | H10 | 0.3° | 0.1° |
| C04 | C07 | H11 | H12 | 120.0° | 120.0° |
| C04 | C07 | H11 | H13 | 120.0° | 120.0° |
| C04 | C07 | H12 | H13 | 120.0° | 120.0° |
| C04 | C03 | C02 | H9 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C02 | N02 | 179.4° | 179.9° |
| C04 | C03 | C02 | N01 | 0.3° | 0.2° |
| C03 | C04 | C05 | H10 | 179.8° | 179.9° |
| C03 | C04 | C07 | H11 | 89.9° | 90.1° |
| C03 | C04 | C07 | H12 | 150.0° | 150.0° |
| C03 | C04 | C07 | H13 | 30.0° | 30.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.1° |
| C04 | C05 | C06 | H10 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.0° | 0.3° |
| C04 | C05 | C06 | C08 | 179.9° | 180.0° |
| C05 | C04 | C03 | H9 | 179.6° | 180.0° |
| C05 | C04 | C07 | H11 | 90.0° | 90.0° |
| C05 | C04 | C07 | H12 | 30.1° | 29.9° |
| C05 | C04 | C07 | H13 | 150.1° | 149.9° |
| C03 | C02 | N02 | N01 | 179.7° | 179.7° |
| C03 | C02 | N01 | C06 | 0.0° | 0.6° |
| C03 | C02 | N02 | H20 | 179.7° | 179.7° |
| C03 | C02 | N02 | H21 | 59.6° | 0.3° |
| C05 | C06 | N01 | C02 | 0.2° | 0.6° |
| C05 | C06 | N01 | C08 | 179.8° | 179.7° |
| C05 | C06 | C08 | O09 | 10.3° | 0.0° |
| C05 | C06 | C08 | H14 | 130.0° | 120.0° |
| C05 | C06 | C08 | H15 | 109.3° | 120.0° |
| N02 | C02 | N01 | C06 | 179.7° | 179.7° |
| N02 | C02 | C03 | H9 | 0.6° | 0.0° |
| C02 | N02 | H20 | H21 | 120.0° | 180.0° |
| C02 | N01 | C06 | C08 | 180.0° | 179.7° |
| N01 | C02 | C03 | H9 | 179.7° | 179.7° |
| N01 | C02 | N02 | H20 | 0.0° | 0.0° |
| N01 | C02 | N02 | H21 | 120.0° | 180.0° |
| F12 | C12 | C11 | O09 | 0.5° | 0.5° |
| F12 | C12 | C11 | C13 | 179.8° | 179.2° |
| F12 | C12 | C11 | C16 | 179.3° | 180.0° |
| F12 | C12 | C13 | F13 | 0.2° | 0.3° |
| F12 | C12 | C13 | C14 | 179.5° | 179.7° |
| N01 | C06 | C08 | O09 | 169.5° | 179.7° |
| N01 | C06 | C05 | H10 | 179.9° | 179.7° |
| N01 | C06 | C08 | H14 | 49.8° | 59.7° |
| N01 | C06 | C08 | H15 | 70.9° | 60.3° |
| C06 | C08 | O09 | C11 | 178.1° | 180.0° |
| C06 | C08 | O09 | H14 | 119.7° | 120.0° |
| C06 | C08 | O09 | H15 | 119.6° | 120.0° |
| C08 | C06 | C05 | H10 | 0.1° | 0.0° |
| C06 | C08 | H14 | H15 | 121.0° | 120.0° |
| O09 | C11 | C12 | C16 | 179.8° | 179.5° |
| O09 | C11 | C12 | C13 | 179.3° | 179.7° |
| O09 | C11 | C16 | C15 | 179.7° | 180.0° |
| O09 | C11 | C16 | H2 | 0.3° | 0.5° |
| C11 | O09 | C08 | H14 | 58.4° | 60.0° |
| C11 | O09 | C08 | H15 | 62.3° | 60.0° |
| C08 | O09 | C11 | C12 | 141.3° | 179.5° |
| C08 | O09 | C11 | C16 | 38.9° | 0.0° |
| O09 | C08 | H14 | H15 | 121.0° | 119.9° |
| C11 | C12 | C13 | F13 | 179.6° | 179.5° |
| C11 | C12 | C13 | C14 | 0.7° | 0.5° |
| C12 | C11 | C16 | C15 | 0.5° | 0.6° |
| C12 | C11 | C16 | H2 | 179.5° | 180.0° |
| C13 | C12 | C11 | C16 | 0.8° | 0.8° |
| C12 | C13 | F13 | C14 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H1 | 179.8° | 179.7° |
| C11 | C16 | C15 | H2 | 180.0° | 179.4° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C15 | C17 | 179.8° | 180.0° |
| F13 | C13 | C14 | C15 | 179.9° | 180.0° |
| F13 | C13 | C14 | H1 | 0.1° | 0.3° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | C17 | 179.9° | 179.7° |
| C16 | C15 | C14 | C17 | 179.7° | 179.9° |
| C16 | C15 | C17 | C18 | 140.2° | 90.1° |
| C16 | C15 | C14 | H1 | 179.8° | 179.9° |
| C16 | C15 | C17 | H3 | 99.3° | 29.9° |
| C16 | C15 | C17 | H4 | 19.6° | 150.0° |
| C14 | C15 | C17 | C18 | 39.5° | 90.0° |
| C14 | C15 | C16 | H2 | 179.9° | 179.5° |
| C14 | C15 | C17 | H3 | 81.0° | 150.0° |
| C14 | C15 | C17 | H4 | 160.1° | 29.9° |
| C15 | C17 | C18 | H3 | 120.5° | 120.0° |
| C15 | C17 | C18 | H4 | 120.5° | 119.9° |
| C15 | C17 | C18 | N21 | 175.1° | 180.0° |
| C17 | C15 | C14 | H1 | 0.1° | 0.0° |
| C17 | C15 | C16 | H2 | 0.2° | 0.6° |
| C15 | C17 | H3 | H4 | 118.4° | 120.0° |
| C15 | C17 | C18 | H5 | 55.2° | 60.0° |
| C15 | C17 | C18 | H6 | 65.1° | 60.0° |
| C17 | C18 | N21 | C22 | 60.4° | 170.0° |
| C17 | C18 | N21 | H5 | 119.9° | 120.0° |
| C17 | C18 | N21 | H6 | 119.9° | 120.0° |
| C17 | C18 | N21 | C24 | 160.8° | 94.0° |
| C18 | C17 | H3 | H4 | 118.4° | 120.0° |
| C17 | C18 | H5 | H6 | 120.4° | 120.0° |
| N21 | C22 | C23 | H7 | 116.6° | 114.8° |
| N21 | C22 | C23 | H8 | 116.5° | 114.7° |
| C22 | N21 | C18 | C24 | 100.4° | 96.0° |
| N21 | C22 | C23 | C24 | 1.9° | 26.0° |
| C22 | N21 | C18 | H5 | 179.7° | 70.0° |
| C22 | N21 | C18 | H6 | 59.5° | 50.0° |
| N21 | C22 | H7 | H8 | 129.3° | 130.8° |
| N21 | C22 | C23 | H16 | 114.3° | 139.7° |
| N21 | C22 | C23 | H17 | 118.1° | 87.7° |
| C22 | N21 | C24 | H18 | 114.5° | 87.7° |
| C22 | N21 | C24 | H19 | 118.5° | 141.8° |
| C23 | C22 | N21 | C18 | 111.1° | 138.7° |
| C22 | C23 | C24 | H16 | 116.2° | 113.7° |
| C22 | C23 | C24 | H17 | 116.2° | 113.6° |
| C23 | C22 | H7 | H8 | 129.3° | 130.8° |
| C22 | C23 | H16 | H17 | 130.1° | 133.0° |
| C22 | C23 | C24 | H18 | 114.6° | 88.7° |
| C22 | C23 | C24 | H19 | 118.5° | 140.9° |
| C18 | N21 | C24 | C23 | 110.5° | 138.7° |
| N21 | C18 | C17 | H3 | 64.4° | 60.0° |
| N21 | C18 | C17 | H4 | 54.5° | 60.1° |
| N21 | C18 | H5 | H6 | 120.4° | 120.0° |
| C18 | N21 | C22 | H7 | 5.5° | 106.6° |
| C18 | N21 | C22 | H8 | 132.4° | 24.0° |
| C18 | N21 | C24 | H18 | 133.0° | 24.0° |
| C18 | N21 | C24 | H19 | 6.0° | 106.5° |
| N21 | C24 | C23 | H18 | 116.5° | 114.7° |
| N21 | C24 | C23 | H19 | 116.5° | 114.8° |
| C24 | N21 | C18 | H5 | 79.3° | 26.0° |
| C24 | N21 | C18 | H6 | 40.9° | 146.0° |
| C24 | N21 | C22 | H7 | 118.5° | 141.8° |
| C24 | N21 | C22 | H8 | 114.5° | 87.7° |
| N21 | C24 | C23 | H16 | 114.3° | 139.7° |
| N21 | C24 | C23 | H17 | 118.1° | 87.6° |
| N21 | C24 | H18 | H19 | 129.3° | 130.9° |
| C24 | C23 | C22 | H7 | 118.5° | 140.8° |
| C24 | C23 | C22 | H8 | 114.6° | 88.7° |
| C24 | C23 | H16 | H17 | 130.1° | 133.1° |
| C23 | C24 | H18 | H19 | 129.3° | 130.8° |
| H3 | C17 | C18 | H5 | 175.7° | 180.0° |
| H3 | C17 | C18 | H6 | 55.5° | 60.0° |
| H4 | C17 | C18 | H5 | 65.4° | 59.9° |
| H4 | C17 | C18 | H6 | 174.4° | 180.0° |
| H7 | C22 | C23 | H16 | 2.3° | 105.5° |
| H7 | C22 | C23 | H17 | 125.3° | 27.1° |
| H8 | C22 | C23 | H16 | 129.2° | 25.0° |
| H8 | C22 | C23 | H17 | 1.6° | 157.6° |
| H11 | C07 | H12 | H13 | 120.0° | 120.0° |
| H16 | C23 | C24 | H18 | 129.2° | 24.9° |
| H16 | C23 | C24 | H19 | 2.3° | 105.5° |
| H17 | C23 | C24 | H18 | 1.6° | 157.6° |
| H17 | C23 | C24 | H19 | 125.3° | 27.2° |
