A1CBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C48 | N41 | sing | 1.47Å | 1.47Å | |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| F13 | C15 | sing | 1.40Å | 1.32Å | |
| C46 | C45 | sing | 1.53Å | 1.52Å | |
| N41 | C44 | sing | 1.47Å | 1.47Å | |
| N41 | N40 | sing | 1.37Å | 1.41Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C15 | F16 | sing | 1.40Å | 1.32Å | |
| C15 | C10 | sing | 1.51Å | 1.50Å | |
| C15 | F17 | sing | 1.40Å | 1.32Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C6 | sing | 1.36Å | 1.37Å | |
| O4 | C3 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| N40 | C31 | sing | 1.35Å | 1.32Å | |
| O39 | C31 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| C8 | C24 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | trip | 1.17Å | 1.18Å | |
| C1 | C5 | sing | 1.47Å | 1.47Å | |
| N25 | C24 | sing | 1.34Å | 1.36Å | Aromatic |
| N25 | C26 | doub | 1.31Å | 1.35Å | Aromatic |
| C24 | N28 | doub | 1.31Å | 1.35Å | Aromatic |
| C26 | N27 | sing | 1.35Å | 1.33Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| N28 | N27 | sing | 1.40Å | 1.40Å | Aromatic |
| N27 | C29 | sing | 1.46Å | 1.48Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N40 | H43 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | C48 | N41 | 110.6° | 109.5° |
| C48 | C47 | C46 | 110.0° | 109.3° |
| C48 | C47 | H471 | 109.3° | 109.5° |
| C48 | C47 | H47 | 109.4° | 109.5° |
| C47 | C48 | H48 | 109.2° | 109.5° |
| C47 | C48 | H481 | 109.2° | 109.5° |
| C48 | N41 | C44 | 110.6° | 111.2° |
| C48 | N41 | N40 | 107.6° | 111.0° |
| N41 | C48 | H48 | 109.2° | 109.5° |
| N41 | C48 | H481 | 109.2° | 109.4° |
| C47 | C46 | C45 | 109.9° | 109.1° |
| C47 | C46 | H46 | 109.3° | 109.5° |
| C47 | C46 | H461 | 109.4° | 109.6° |
| C46 | C47 | H471 | 109.4° | 109.6° |
| C46 | C47 | H47 | 109.3° | 109.5° |
| F13 | C15 | F16 | 109.4° | 109.5° |
| F13 | C15 | C10 | 108.8° | 109.4° |
| F13 | C15 | F17 | 109.5° | 109.5° |
| C46 | C45 | C44 | 112.2° | 109.3° |
| C46 | C45 | H45 | 108.8° | 109.5° |
| C46 | C45 | H451 | 108.8° | 109.6° |
| C45 | C46 | H46 | 109.4° | 109.5° |
| C45 | C46 | H461 | 109.3° | 109.5° |
| C44 | N41 | N40 | 110.5° | 111.0° |
| N41 | C44 | C45 | 112.2° | 109.5° |
| N41 | C44 | H44 | 108.8° | 109.4° |
| N41 | C44 | H441 | 108.8° | 109.4° |
| N41 | N40 | C31 | 122.9° | 120.0° |
| N41 | N40 | H43 | 118.5° | 120.0° |
| C45 | C44 | H44 | 108.8° | 109.5° |
| C45 | C44 | H441 | 108.8° | 109.5° |
| C44 | C45 | H45 | 108.8° | 109.5° |
| C44 | C45 | H451 | 108.8° | 109.5° |
| F16 | C15 | C10 | 110.6° | 109.5° |
| F16 | C15 | F17 | 108.3° | 109.5° |
| C10 | C15 | F17 | 110.1° | 109.5° |
| C15 | C10 | C11 | 119.3° | 119.9° |
| C15 | C10 | C9 | 120.3° | 119.9° |
| C10 | C11 | C6 | 120.4° | 120.2° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C11 | C6 | O4 | 123.1° | 120.0° |
| C11 | C6 | C7 | 119.2° | 120.0° |
| C6 | C11 | H11 | 119.8° | 119.9° |
| C10 | C9 | C8 | 118.1° | 120.0° |
| C10 | C9 | H9 | 120.9° | 119.9° |
| C6 | O4 | C3 | 124.4° | 117.0° |
| O4 | C6 | C7 | 117.6° | 120.0° |
| O4 | C3 | C2 | 107.0° | 109.4° |
| O4 | C3 | H3 | 110.1° | 109.5° |
| O4 | C3 | H31 | 110.1° | 109.5° |
| C6 | C7 | C8 | 120.7° | 119.8° |
| C6 | C7 | H7 | 119.6° | 120.1° |
| N40 | C31 | O39 | 125.2° | 120.0° |
| N40 | C31 | C30 | 111.4° | 120.0° |
| C31 | N40 | H43 | 118.5° | 120.0° |
| O39 | C31 | C30 | 123.4° | 120.0° |
| C9 | C8 | C7 | 121.1° | 119.9° |
| C9 | C8 | C24 | 124.7° | 120.1° |
| C8 | C9 | H9 | 120.9° | 120.0° |
| C7 | C8 | C24 | 114.1° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.1° |
| C3 | C2 | C1 | 177.5° | 180.0° |
| C2 | C3 | H3 | 110.1° | 109.5° |
| C2 | C3 | H31 | 110.1° | 109.5° |
| C31 | C30 | C29 | 112.7° | 109.4° |
| C31 | C30 | H30 | 108.7° | 109.5° |
| C31 | C30 | H301 | 108.6° | 109.4° |
| C8 | C24 | N25 | 122.8° | 125.6° |
| C8 | C24 | N28 | 128.4° | 125.7° |
| C2 | C1 | C5 | 177.9° | 180.0° |
| C1 | C5 | H51 | 109.5° | 109.5° |
| C1 | C5 | H5 | 109.5° | 109.5° |
| C1 | C5 | H52 | 109.5° | 109.4° |
| C24 | N25 | C26 | 109.8° | 109.8° |
| N25 | C24 | N28 | 108.8° | 108.7° |
| N25 | C26 | N27 | 105.8° | 108.3° |
| N25 | C26 | H26 | 127.1° | 125.8° |
| C24 | N28 | N27 | 104.3° | 106.8° |
| C26 | N27 | N28 | 111.4° | 106.5° |
| C26 | N27 | C29 | 133.3° | 126.8° |
| N27 | C26 | H26 | 127.1° | 125.8° |
| C30 | C29 | N27 | 108.9° | 109.4° |
| C30 | C29 | H1 | 109.6° | 109.5° |
| C30 | C29 | H291 | 109.6° | 109.5° |
| C29 | C30 | H30 | 108.7° | 109.5° |
| C29 | C30 | H301 | 108.7° | 109.4° |
| N28 | N27 | C29 | 115.3° | 126.8° |
| N27 | C29 | H1 | 109.6° | 109.5° |
| N27 | C29 | H291 | 109.6° | 109.5° |
| H1 | C29 | H291 | 109.5° | 109.5° |
| H3 | C3 | H31 | 109.5° | 109.5° |
| H30 | C30 | H301 | 109.4° | 109.5° |
| H44 | C44 | H441 | 109.5° | 109.5° |
| H45 | C45 | H451 | 109.5° | 109.5° |
| H46 | C46 | H461 | 109.5° | 109.5° |
| H471 | C47 | H47 | 109.5° | 109.5° |
| H48 | C48 | H481 | 109.5° | 109.5° |
| H51 | C5 | H5 | 109.4° | 109.5° |
| H51 | C5 | H52 | 109.4° | 109.5° |
| H5 | C5 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | C48 | N41 | H48 | 120.2° | 120.0° |
| C47 | C48 | N41 | H481 | 120.2° | 120.0° |
| C48 | C47 | C46 | H471 | 120.1° | 120.0° |
| C48 | C47 | C46 | H47 | 120.1° | 119.9° |
| C48 | C47 | C46 | C45 | 55.3° | 57.7° |
| C47 | C48 | N41 | C44 | 60.5° | 61.7° |
| C47 | C48 | N41 | N40 | 60.4° | 174.1° |
| C48 | C47 | C46 | H46 | 175.4° | 177.6° |
| C48 | C47 | C46 | H461 | 64.7° | 62.2° |
| C48 | C47 | H471 | H47 | 119.8° | 120.1° |
| C47 | C48 | H48 | H481 | 119.5° | 120.0° |
| N41 | C48 | C47 | C46 | 60.4° | 59.2° |
| C48 | N41 | C44 | N40 | 119.1° | 124.1° |
| C48 | N41 | C44 | C45 | 56.2° | 61.7° |
| C48 | N41 | N40 | C31 | 97.8° | 120.0° |
| C48 | N41 | C44 | H44 | 64.3° | 58.3° |
| C48 | N41 | C44 | H441 | 176.6° | 178.3° |
| N41 | C48 | C47 | H471 | 59.7° | 60.8° |
| N41 | C48 | C47 | H47 | 179.5° | 179.1° |
| N41 | C48 | H48 | H481 | 119.5° | 119.9° |
| C48 | N41 | N40 | H43 | 82.2° | 60.0° |
| C47 | C46 | C45 | H46 | 120.0° | 119.9° |
| C47 | C46 | C45 | H461 | 120.0° | 120.0° |
| C47 | C46 | C45 | C44 | 51.6° | 57.7° |
| C47 | C46 | C45 | H45 | 68.8° | 62.3° |
| C47 | C46 | C45 | H451 | 172.0° | 177.6° |
| C47 | C46 | H46 | H461 | 119.8° | 120.3° |
| C46 | C47 | H471 | H47 | 119.7° | 120.1° |
| C46 | C47 | C48 | H48 | 59.8° | 179.2° |
| C46 | C47 | C48 | H481 | 179.4° | 60.8° |
| F13 | C15 | F16 | C10 | 119.9° | 120.0° |
| F13 | C15 | F16 | F17 | 119.3° | 120.0° |
| F13 | C15 | C10 | F17 | 120.0° | 120.0° |
| F13 | C15 | C10 | C11 | 93.2° | 149.7° |
| F13 | C15 | C10 | C9 | 85.8° | 30.0° |
| C46 | C45 | C44 | N41 | 52.4° | 59.2° |
| C46 | C45 | C44 | H45 | 120.4° | 120.0° |
| C46 | C45 | C44 | H451 | 120.4° | 120.0° |
| C46 | C45 | C44 | H44 | 68.0° | 60.8° |
| C46 | C45 | C44 | H441 | 172.8° | 179.1° |
| C46 | C45 | H45 | H451 | 118.7° | 120.2° |
| C45 | C46 | H46 | H461 | 119.8° | 120.1° |
| C45 | C46 | C47 | H471 | 64.8° | 62.3° |
| C45 | C46 | C47 | H47 | 175.4° | 177.6° |
| N41 | C44 | C45 | H44 | 120.4° | 120.0° |
| N41 | C44 | C45 | H441 | 120.4° | 120.0° |
| C44 | N41 | N40 | C31 | 141.3° | 115.8° |
| N41 | C44 | H44 | H441 | 118.7° | 119.9° |
| N41 | C44 | C45 | H45 | 68.0° | 60.8° |
| N41 | C44 | C45 | H451 | 172.8° | 179.2° |
| C44 | N41 | C48 | H48 | 59.7° | 178.2° |
| C44 | N41 | C48 | H481 | 179.4° | 58.3° |
| C44 | N41 | N40 | H43 | 38.7° | 64.2° |
| N40 | N41 | C44 | C45 | 63.0° | 174.2° |
| N41 | N40 | C31 | H43 | 180.0° | 180.0° |
| N41 | N40 | C31 | O39 | 5.6° | 0.1° |
| N41 | N40 | C31 | C30 | 171.4° | 180.0° |
| N40 | N41 | C44 | H44 | 176.6° | 65.8° |
| N40 | N41 | C44 | H441 | 57.5° | 54.1° |
| N40 | N41 | C48 | H48 | 179.4° | 54.1° |
| N40 | N41 | C48 | H481 | 59.8° | 65.8° |
| C45 | C44 | H44 | H441 | 118.8° | 120.0° |
| C44 | C45 | H45 | H451 | 118.7° | 120.0° |
| C44 | C45 | C46 | H46 | 171.6° | 177.6° |
| C44 | C45 | C46 | H461 | 68.5° | 62.3° |
| F16 | C15 | C10 | F17 | 119.8° | 120.0° |
| F16 | C15 | C10 | C11 | 27.0° | 90.3° |
| F16 | C15 | C10 | C9 | 153.9° | 90.0° |
| C15 | C10 | C11 | C9 | 179.0° | 179.8° |
| C15 | C10 | C11 | C6 | 180.0° | 179.7° |
| C15 | C10 | C9 | C8 | 180.0° | 179.7° |
| C15 | C10 | C11 | H11 | 0.0° | 0.3° |
| C15 | C10 | C9 | H9 | 0.0° | 0.3° |
| F17 | C15 | C10 | C11 | 146.8° | 29.7° |
| F17 | C15 | C10 | C9 | 34.2° | 150.0° |
| C10 | C11 | C6 | H11 | 180.0° | 180.0° |
| C10 | C11 | C6 | O4 | 179.3° | 180.0° |
| C10 | C11 | C6 | C7 | 1.0° | 0.0° |
| C11 | C10 | C9 | C8 | 1.0° | 0.0° |
| C11 | C10 | C9 | H9 | 179.0° | 180.0° |
| C6 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | C6 | O4 | C7 | 178.3° | 180.0° |
| C11 | C6 | O4 | C3 | 65.9° | 0.0° |
| C11 | C6 | C7 | C8 | 1.0° | 0.0° |
| C11 | C6 | C7 | H7 | 179.0° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.0° | 0.0° |
| C10 | C9 | C8 | C24 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 179.0° | 180.0° |
| O4 | C6 | C7 | C8 | 179.4° | 180.0° |
| C6 | O4 | C3 | C2 | 153.1° | 180.0° |
| O4 | C6 | C11 | H11 | 0.7° | 0.0° |
| C6 | O4 | C3 | H3 | 87.3° | 60.0° |
| C6 | O4 | C3 | H31 | 33.5° | 60.0° |
| O4 | C6 | C7 | H7 | 0.6° | 0.0° |
| C3 | O4 | C6 | C7 | 115.7° | 180.0° |
| O4 | C3 | C2 | H3 | 119.6° | 120.0° |
| O4 | C3 | C2 | H31 | 119.6° | 120.0° |
| O4 | C3 | C2 | C1 | 48.4° | 166.2° |
| O4 | C3 | H3 | H31 | 121.1° | 120.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C24 | 180.0° | 180.0° |
| C7 | C6 | C11 | H11 | 179.0° | 180.0° |
| N40 | C31 | O39 | C30 | 176.6° | 179.9° |
| N40 | C31 | C30 | C29 | 152.9° | 180.0° |
| N40 | C31 | C30 | H30 | 86.6° | 59.9° |
| N40 | C31 | C30 | H301 | 32.4° | 60.1° |
| O39 | C31 | C30 | C29 | 30.0° | 0.1° |
| O39 | C31 | C30 | H30 | 90.5° | 120.0° |
| O39 | C31 | C30 | H301 | 150.6° | 120.0° |
| O39 | C31 | N40 | H43 | 174.4° | 179.9° |
| C9 | C8 | C7 | C24 | 178.9° | 180.0° |
| C9 | C8 | C24 | N25 | 161.1° | 0.2° |
| C9 | C8 | C24 | N28 | 18.7° | 180.0° |
| C9 | C8 | C7 | H7 | 178.9° | 180.0° |
| C7 | C8 | C24 | N25 | 17.8° | 179.7° |
| C7 | C8 | C24 | N28 | 162.4° | 0.0° |
| C7 | C8 | C9 | H9 | 179.0° | 180.0° |
| C3 | C2 | C1 | C5 | 163.6° | 131.8° |
| C2 | C3 | H3 | H31 | 121.2° | 120.0° |
| C31 | C30 | C29 | H30 | 120.5° | 120.0° |
| C31 | C30 | C29 | H301 | 120.5° | 119.9° |
| C31 | C30 | C29 | N27 | 74.0° | 180.0° |
| C31 | C30 | C29 | H1 | 166.1° | 60.1° |
| C31 | C30 | C29 | H291 | 45.9° | 60.0° |
| C31 | C30 | H30 | H301 | 118.5° | 120.0° |
| C30 | C31 | N40 | H43 | 8.6° | 0.0° |
| C8 | C24 | N25 | N28 | 179.8° | 179.8° |
| C8 | C24 | N25 | C26 | 179.8° | 179.7° |
| C8 | C24 | N28 | N27 | 179.8° | 180.0° |
| C24 | C8 | C7 | H7 | 0.0° | 0.1° |
| C24 | C8 | C9 | H9 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 71.2° | 46.1° |
| C1 | C2 | C3 | H31 | 168.0° | 73.9° |
| C2 | C1 | C5 | H51 | 180.0° | 2.1° |
| C2 | C1 | C5 | H5 | 60.0° | 117.9° |
| C2 | C1 | C5 | H52 | 60.0° | 122.0° |
| C1 | C5 | H51 | H5 | 120.0° | 120.0° |
| C1 | C5 | H51 | H52 | 120.0° | 119.9° |
| C1 | C5 | H5 | H52 | 120.0° | 120.0° |
| C24 | N25 | C26 | N27 | 0.0° | 0.3° |
| N25 | C24 | N28 | N27 | 0.0° | 0.2° |
| C24 | N25 | C26 | H26 | 180.0° | 179.8° |
| C26 | N25 | C24 | N28 | 0.0° | 0.1° |
| N25 | C26 | N27 | H26 | 180.0° | 179.5° |
| N25 | C26 | N27 | N28 | 0.0° | 0.4° |
| N25 | C26 | N27 | C29 | 179.9° | 179.5° |
| C24 | N28 | N27 | C26 | 0.0° | 0.4° |
| C24 | N28 | N27 | C29 | 179.9° | 179.6° |
| C26 | N27 | C29 | C30 | 117.2° | 125.0° |
| C26 | N27 | N28 | C29 | 179.9° | 180.0° |
| C26 | N27 | C29 | H1 | 122.9° | 5.0° |
| C26 | N27 | C29 | H291 | 2.7° | 115.0° |
| C30 | C29 | N27 | N28 | 62.9° | 55.0° |
| C30 | C29 | N27 | H1 | 119.9° | 120.0° |
| C30 | C29 | N27 | H291 | 119.9° | 120.0° |
| C30 | C29 | H1 | H291 | 120.2° | 120.1° |
| C29 | C30 | H30 | H301 | 118.5° | 120.0° |
| N28 | N27 | C26 | H26 | 180.0° | 179.9° |
| N28 | N27 | C29 | H1 | 57.0° | 175.0° |
| N28 | N27 | C29 | H291 | 177.2° | 65.0° |
| C29 | N27 | C26 | H26 | 0.1° | 0.0° |
| N27 | C29 | H1 | H291 | 120.3° | 120.0° |
| N27 | C29 | C30 | H30 | 46.5° | 60.0° |
| N27 | C29 | C30 | H301 | 165.5° | 60.1° |
| H1 | C29 | C30 | H30 | 73.4° | 60.0° |
| H1 | C29 | C30 | H301 | 45.6° | 180.0° |
| H291 | C29 | C30 | H30 | 166.4° | 180.0° |
| H291 | C29 | C30 | H301 | 74.6° | 59.9° |
| H44 | C44 | C45 | H45 | 171.6° | 179.2° |
| H44 | C44 | C45 | H451 | 52.4° | 59.2° |
| H441 | C44 | C45 | H45 | 52.4° | 59.2° |
| H441 | C44 | C45 | H451 | 66.8° | 60.8° |
| H45 | C45 | C46 | H46 | 51.2° | 57.6° |
| H45 | C45 | C46 | H461 | 171.1° | 177.7° |
| H451 | C45 | C46 | H46 | 68.0° | 62.5° |
| H451 | C45 | C46 | H461 | 52.0° | 57.6° |
| H46 | C46 | C47 | H471 | 55.3° | 57.6° |
| H46 | C46 | C47 | H47 | 64.5° | 62.5° |
| H461 | C46 | C47 | H471 | 175.2° | 177.8° |
| H461 | C46 | C47 | H47 | 55.4° | 57.7° |
| H471 | C47 | C48 | H48 | 179.9° | 59.2° |
| H471 | C47 | C48 | H481 | 60.5° | 179.2° |
| H47 | C47 | C48 | H48 | 60.3° | 60.9° |
| H47 | C47 | C48 | H481 | 59.3° | 59.1° |
| H51 | C5 | H5 | H52 | 119.9° | 120.0° |
