A1CB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O4 | sing | 1.43Å | 1.44Å | |
| C2 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.49Å | |
| C9 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| N12 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N32 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | N18 | sing | 1.35Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.35Å | |
| N18 | C19 | doub | 1.30Å | 1.31Å | Aromatic |
| C19 | N32 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C20 | N21 | sing | 1.45Å | 1.46Å | |
| N21 | C30 | sing | 1.34Å | 1.41Å | |
| N21 | C22 | sing | 1.49Å | 1.46Å | |
| C22 | C23 | sing | 1.56Å | 1.52Å | |
| C23 | C24 | sing | 1.52Å | 1.52Å | |
| C23 | N32 | sing | 1.48Å | 1.47Å | |
| C24 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.49Å | 1.48Å | |
| C30 | O31 | doub | 1.22Å | 1.22Å | |
| C7 | H40 | sing | 1.08Å | 1.08Å | |
| C15 | H42 | sing | 1.08Å | 1.08Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H46 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C28 | H51 | sing | 1.08Å | 1.08Å | |
| C1 | H35 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H38 | sing | 1.09Å | 1.10Å | |
| C3 | H36 | sing | 1.09Å | 1.10Å | |
| C3 | H37 | sing | 1.09Å | 1.10Å | |
| O4 | H39 | sing | 0.97Å | 0.95Å | |
| C9 | H41 | sing | 1.08Å | 1.08Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.0° | 109.4° |
| C1 | C2 | O4 | 106.1° | 109.5° |
| C1 | C2 | C5 | 114.8° | 109.5° |
| C2 | C1 | H35 | 109.5° | 109.4° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| C2 | C1 | H33 | 109.5° | 109.5° |
| C3 | C2 | O4 | 106.7° | 109.5° |
| C3 | C2 | C5 | 109.3° | 109.5° |
| C2 | C3 | H38 | 109.5° | 109.5° |
| C2 | C3 | H36 | 109.5° | 109.4° |
| C2 | C3 | H37 | 109.5° | 109.5° |
| O4 | C2 | C5 | 109.7° | 109.5° |
| C2 | O4 | H39 | 109.5° | 114.0° |
| C2 | C5 | N10 | 117.0° | 119.0° |
| C2 | C5 | N6 | 117.0° | 119.0° |
| N10 | C5 | N6 | 126.0° | 122.1° |
| C5 | N10 | C9 | 116.1° | 120.9° |
| C5 | N6 | C7 | 116.1° | 120.9° |
| N6 | C7 | C8 | 123.8° | 119.0° |
| N6 | C7 | H40 | 118.1° | 120.5° |
| C7 | C8 | C9 | 114.3° | 118.1° |
| C7 | C8 | C11 | 121.3° | 120.9° |
| C8 | C7 | H40 | 118.1° | 120.5° |
| C9 | C8 | C11 | 123.8° | 120.9° |
| C8 | C9 | N10 | 123.7° | 119.0° |
| C8 | C9 | H41 | 118.1° | 120.5° |
| C8 | C11 | C16 | 125.6° | 118.5° |
| C8 | C11 | N12 | 113.5° | 118.6° |
| N10 | C9 | H41 | 118.2° | 120.5° |
| C16 | C11 | N12 | 120.7° | 122.9° |
| C11 | C16 | C15 | 122.9° | 120.8° |
| C11 | C16 | F17 | 119.9° | 119.7° |
| C11 | N12 | C13 | 115.8° | 118.5° |
| N12 | C13 | N32 | 127.6° | 132.3° |
| N12 | C13 | C14 | 126.6° | 121.7° |
| N32 | C13 | C14 | 105.8° | 106.0° |
| C13 | N32 | C19 | 106.4° | 106.8° |
| C13 | N32 | C23 | 128.9° | 127.2° |
| C13 | C14 | C15 | 117.9° | 120.7° |
| C13 | C14 | N18 | 109.9° | 107.4° |
| C15 | C14 | N18 | 132.1° | 132.0° |
| C14 | C15 | C16 | 115.9° | 115.5° |
| C14 | C15 | H42 | 122.1° | 122.2° |
| C14 | N18 | C19 | 104.4° | 109.1° |
| C15 | C16 | F17 | 117.0° | 119.5° |
| C16 | C15 | H42 | 122.1° | 122.3° |
| N18 | C19 | N32 | 113.4° | 110.7° |
| N18 | C19 | C20 | 126.4° | 127.0° |
| N32 | C19 | C20 | 120.1° | 122.2° |
| C19 | N32 | C23 | 124.4° | 126.0° |
| C19 | C20 | N21 | 110.5° | 100.8° |
| C19 | C20 | H44 | 109.2° | 111.2° |
| C19 | C20 | H43 | 109.2° | 111.2° |
| C20 | N21 | C30 | 110.2° | 129.2° |
| C20 | N21 | C22 | 111.4° | 115.3° |
| N21 | C20 | H44 | 109.2° | 111.2° |
| N21 | C20 | H43 | 109.2° | 111.1° |
| C30 | N21 | C22 | 116.7° | 114.1° |
| N21 | C30 | C29 | 115.8° | 111.0° |
| N21 | C30 | O31 | 120.9° | 124.5° |
| N21 | C22 | C23 | 107.9° | 98.8° |
| N21 | C22 | H46 | 109.9° | 111.6° |
| N21 | C22 | H45 | 109.9° | 111.5° |
| C22 | C23 | C24 | 106.4° | 105.9° |
| C22 | C23 | N32 | 108.2° | 105.0° |
| C23 | C22 | H46 | 109.9° | 111.5° |
| C23 | C22 | H45 | 109.9° | 111.5° |
| C22 | C23 | H47 | 110.8° | 112.1° |
| C24 | C23 | N32 | 108.9° | 109.0° |
| C23 | C24 | C29 | 117.9° | 121.8° |
| C23 | C24 | C25 | 122.9° | 119.2° |
| C24 | C23 | H47 | 110.8° | 111.9° |
| N32 | C23 | H47 | 111.5° | 112.5° |
| C29 | C24 | C25 | 119.2° | 119.0° |
| C24 | C29 | C28 | 119.7° | 120.8° |
| C24 | C29 | C30 | 120.6° | 118.5° |
| C24 | C25 | C26 | 120.5° | 120.2° |
| C24 | C25 | H48 | 119.8° | 119.9° |
| C25 | C26 | C27 | 120.2° | 120.7° |
| C25 | C26 | H49 | 119.9° | 119.7° |
| C26 | C25 | H48 | 119.7° | 119.9° |
| C26 | C27 | C28 | 120.2° | 119.9° |
| C27 | C26 | H49 | 119.9° | 119.6° |
| C26 | C27 | H50 | 119.9° | 120.1° |
| C27 | C28 | C29 | 120.0° | 119.4° |
| C27 | C28 | H51 | 120.0° | 120.2° |
| C28 | C27 | H50 | 119.9° | 120.1° |
| C28 | C29 | C30 | 119.5° | 120.6° |
| C29 | C28 | H51 | 120.0° | 120.3° |
| C29 | C30 | O31 | 123.1° | 124.5° |
| H44 | C20 | H43 | 109.5° | 111.0° |
| H46 | C22 | H45 | 109.4° | 111.3° |
| H35 | C1 | H34 | 109.5° | 109.5° |
| H35 | C1 | H33 | 109.4° | 109.5° |
| H34 | C1 | H33 | 109.5° | 109.4° |
| H38 | C3 | H36 | 109.4° | 109.4° |
| H38 | C3 | H37 | 109.5° | 109.5° |
| H36 | C3 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O4 | 114.7° | 120.0° |
| C1 | C2 | C3 | C5 | 126.9° | 120.0° |
| C1 | C2 | O4 | C5 | 124.5° | 120.0° |
| C1 | C2 | C5 | N10 | 151.9° | 180.0° |
| C1 | C2 | C5 | N6 | 27.1° | 0.3° |
| C2 | C1 | H35 | H34 | 120.0° | 120.0° |
| C2 | C1 | H35 | H33 | 120.0° | 120.0° |
| C2 | C1 | H34 | H33 | 120.0° | 120.0° |
| C1 | C2 | C3 | H38 | 180.0° | 60.0° |
| C1 | C2 | C3 | H36 | 60.0° | 179.9° |
| C1 | C2 | C3 | H37 | 60.0° | 60.1° |
| C1 | C2 | O4 | H39 | 180.0° | 60.0° |
| C3 | C2 | O4 | C5 | 118.3° | 120.0° |
| C3 | C2 | C5 | N10 | 84.1° | 60.0° |
| C3 | C2 | C5 | N6 | 97.0° | 120.3° |
| C3 | C2 | C1 | H35 | 180.0° | 60.0° |
| C3 | C2 | C1 | H34 | 60.0° | 180.0° |
| C3 | C2 | C1 | H33 | 60.0° | 60.0° |
| C2 | C3 | H38 | H36 | 120.0° | 119.9° |
| C2 | C3 | H38 | H37 | 120.0° | 120.1° |
| C2 | C3 | H36 | H37 | 120.0° | 120.0° |
| C3 | C2 | O4 | H39 | 62.8° | 180.0° |
| O4 | C2 | C5 | N10 | 32.6° | 60.0° |
| O4 | C2 | C5 | N6 | 146.4° | 119.7° |
| O4 | C2 | C1 | H35 | 65.0° | 60.0° |
| O4 | C2 | C1 | H34 | 55.0° | 60.0° |
| O4 | C2 | C1 | H33 | 175.0° | 180.0° |
| O4 | C2 | C3 | H38 | 65.3° | 180.0° |
| O4 | C2 | C3 | H36 | 174.7° | 60.0° |
| O4 | C2 | C3 | H37 | 54.7° | 60.0° |
| C2 | C5 | N10 | N6 | 178.8° | 179.7° |
| C2 | C5 | N6 | C7 | 178.5° | 179.7° |
| C2 | C5 | N10 | C9 | 178.4° | 179.7° |
| C5 | C2 | C1 | H35 | 56.2° | 180.0° |
| C5 | C2 | C1 | H34 | 176.2° | 60.0° |
| C5 | C2 | C1 | H33 | 63.7° | 60.0° |
| C5 | C2 | C3 | H38 | 53.1° | 60.0° |
| C5 | C2 | C3 | H36 | 66.8° | 60.0° |
| C5 | C2 | C3 | H37 | 173.2° | 180.0° |
| C5 | C2 | O4 | H39 | 55.5° | 60.0° |
| N10 | C5 | N6 | C7 | 0.3° | 0.0° |
| C5 | N10 | C9 | C8 | 0.5° | 0.0° |
| C5 | N10 | C9 | H41 | 179.5° | 180.0° |
| C5 | N6 | C7 | C8 | 0.8° | 0.0° |
| N6 | C5 | N10 | C9 | 0.5° | 0.0° |
| C5 | N6 | C7 | H40 | 179.2° | 179.9° |
| N6 | C7 | C8 | H40 | 180.0° | 179.9° |
| N6 | C7 | C8 | C9 | 1.5° | 0.0° |
| N6 | C7 | C8 | C11 | 170.1° | 180.0° |
| C7 | C8 | C9 | C11 | 171.4° | 179.9° |
| C7 | C8 | C9 | N10 | 1.4° | 0.0° |
| C7 | C8 | C11 | C16 | 158.7° | 145.0° |
| C7 | C8 | C11 | N12 | 16.9° | 35.0° |
| C7 | C8 | C9 | H41 | 178.6° | 180.0° |
| C8 | C9 | N10 | H41 | 180.0° | 180.0° |
| C9 | C8 | C11 | C16 | 30.5° | 35.1° |
| C9 | C8 | C11 | N12 | 153.9° | 145.0° |
| C9 | C8 | C7 | H40 | 178.5° | 179.9° |
| C11 | C8 | C9 | N10 | 170.0° | 179.9° |
| C8 | C11 | C16 | N12 | 175.2° | 180.0° |
| C8 | C11 | N12 | C13 | 172.2° | 179.9° |
| C8 | C11 | C16 | C15 | 170.8° | 179.8° |
| C8 | C11 | C16 | F17 | 14.6° | 0.2° |
| C11 | C8 | C7 | H40 | 9.9° | 0.0° |
| C11 | C8 | C9 | H41 | 10.0° | 0.1° |
| C16 | C11 | N12 | C13 | 3.6° | 0.1° |
| C11 | C16 | C15 | C14 | 3.3° | 0.0° |
| C11 | C16 | C15 | F17 | 174.7° | 180.0° |
| C11 | C16 | C15 | H42 | 176.7° | 180.0° |
| C11 | N12 | C13 | N32 | 176.2° | 179.3° |
| C11 | N12 | C13 | C14 | 2.3° | 0.2° |
| N12 | C11 | C16 | C15 | 4.4° | 0.2° |
| N12 | C11 | C16 | F17 | 170.1° | 179.8° |
| N12 | C13 | N32 | C14 | 178.7° | 179.6° |
| N12 | C13 | C14 | C15 | 1.4° | 0.5° |
| N12 | C13 | C14 | N18 | 178.9° | 179.2° |
| N12 | C13 | N32 | C19 | 178.8° | 178.4° |
| N12 | C13 | N32 | C23 | 3.9° | 3.0° |
| N32 | C13 | C14 | C15 | 177.4° | 179.2° |
| N32 | C13 | C14 | N18 | 0.1° | 1.2° |
| C13 | N32 | C19 | N18 | 0.0° | 2.3° |
| C13 | N32 | C19 | C23 | 175.2° | 178.7° |
| C13 | N32 | C19 | C20 | 178.9° | 176.3° |
| C13 | N32 | C23 | C22 | 164.2° | 157.6° |
| C13 | N32 | C23 | C24 | 80.5° | 89.3° |
| C13 | N32 | C23 | H47 | 42.1° | 35.5° |
| C13 | C14 | C15 | N18 | 176.9° | 179.6° |
| C13 | C14 | C15 | C16 | 1.8° | 0.3° |
| C13 | C14 | N18 | C19 | 0.2° | 0.2° |
| C14 | C13 | N32 | C19 | 0.1° | 2.0° |
| C14 | C13 | N32 | C23 | 174.8° | 176.6° |
| C13 | C14 | C15 | H42 | 178.2° | 179.7° |
| C14 | C15 | C16 | H42 | 180.0° | 179.9° |
| C14 | C15 | C16 | F17 | 171.4° | 180.0° |
| C15 | C14 | N18 | C19 | 176.9° | 179.4° |
| N18 | C14 | C15 | C16 | 178.6° | 179.2° |
| C14 | N18 | C19 | N32 | 0.1° | 1.5° |
| C14 | N18 | C19 | C20 | 178.8° | 177.0° |
| N18 | C14 | C15 | H42 | 1.4° | 0.7° |
| F17 | C16 | C15 | H42 | 8.6° | 0.0° |
| N18 | C19 | N32 | C20 | 179.0° | 178.6° |
| N18 | C19 | C20 | N21 | 161.9° | 168.0° |
| N18 | C19 | N32 | C23 | 175.2° | 176.4° |
| N18 | C19 | C20 | H44 | 41.8° | 50.1° |
| N18 | C19 | C20 | H43 | 77.9° | 74.1° |
| N32 | C19 | C20 | N21 | 16.9° | 10.3° |
| C19 | N32 | C23 | C22 | 21.7° | 20.8° |
| C19 | N32 | C23 | C24 | 93.6° | 92.4° |
| N32 | C19 | C20 | H44 | 137.0° | 128.2° |
| N32 | C19 | C20 | H43 | 103.3° | 107.6° |
| C19 | N32 | C23 | H47 | 143.8° | 142.9° |
| C19 | C20 | N21 | H44 | 120.2° | 117.9° |
| C19 | C20 | N21 | H43 | 120.2° | 117.9° |
| C19 | C20 | N21 | C30 | 80.4° | 107.9° |
| C19 | C20 | N21 | C22 | 50.8° | 58.2° |
| C20 | C19 | N32 | C23 | 3.7° | 5.0° |
| C19 | C20 | H44 | H43 | 119.5° | 124.3° |
| C20 | N21 | C30 | C22 | 128.4° | 166.2° |
| C20 | N21 | C22 | C23 | 71.2° | 86.3° |
| C20 | N21 | C30 | C29 | 114.0° | 115.9° |
| C20 | N21 | C30 | O31 | 60.1° | 64.1° |
| N21 | C20 | H44 | H43 | 119.5° | 124.3° |
| C20 | N21 | C22 | H46 | 169.0° | 156.3° |
| C20 | N21 | C22 | H45 | 48.5° | 31.1° |
| C30 | N21 | C22 | C23 | 56.5° | 81.9° |
| N21 | C30 | C29 | C24 | 18.5° | 1.9° |
| N21 | C30 | C29 | C28 | 165.8° | 174.8° |
| N21 | C30 | C29 | O31 | 173.9° | 180.0° |
| C30 | N21 | C20 | H44 | 39.7° | 10.0° |
| C30 | N21 | C20 | H43 | 159.4° | 134.2° |
| C30 | N21 | C22 | H46 | 63.3° | 35.5° |
| C30 | N21 | C22 | H45 | 176.3° | 160.7° |
| N21 | C22 | C23 | H46 | 119.8° | 117.4° |
| N21 | C22 | C23 | H45 | 119.7° | 117.4° |
| N21 | C22 | C23 | C24 | 64.2° | 59.5° |
| N21 | C22 | C23 | N32 | 52.7° | 55.8° |
| C22 | N21 | C30 | C29 | 14.4° | 50.3° |
| C22 | N21 | C30 | O31 | 171.6° | 129.7° |
| C22 | N21 | C20 | H44 | 170.9° | 176.1° |
| C22 | N21 | C20 | H43 | 69.4° | 59.7° |
| N21 | C22 | H46 | H45 | 120.7° | 125.3° |
| N21 | C22 | C23 | H47 | 175.2° | 178.2° |
| C22 | C23 | C24 | N32 | 116.4° | 112.5° |
| C22 | C23 | C24 | H47 | 120.6° | 122.4° |
| C22 | C23 | N32 | H47 | 122.1° | 122.2° |
| C22 | C23 | C24 | C29 | 34.5° | 22.1° |
| C22 | C23 | C24 | C25 | 144.2° | 154.7° |
| C23 | C22 | H46 | H45 | 120.7° | 125.2° |
| C24 | C23 | N32 | H47 | 122.7° | 124.7° |
| C23 | C24 | C29 | C25 | 178.7° | 176.8° |
| C23 | C24 | C25 | C26 | 178.1° | 174.4° |
| C23 | C24 | C29 | C28 | 177.9° | 173.1° |
| C23 | C24 | C29 | C30 | 6.4° | 10.3° |
| C24 | C23 | C22 | H46 | 55.6° | 58.0° |
| C24 | C23 | C22 | H45 | 176.1° | 176.9° |
| C23 | C24 | C25 | H48 | 1.9° | 5.6° |
| N32 | C23 | C24 | C29 | 81.9° | 90.5° |
| N32 | C23 | C24 | C25 | 99.4° | 92.8° |
| N32 | C23 | C22 | H46 | 172.5° | 173.2° |
| N32 | C23 | C22 | H45 | 67.1° | 61.7° |
| C29 | C24 | C25 | C26 | 0.5° | 2.4° |
| C24 | C29 | C28 | C27 | 0.6° | 2.5° |
| C24 | C29 | C28 | C30 | 175.8° | 176.5° |
| C24 | C29 | C30 | O31 | 155.4° | 178.1° |
| C24 | C29 | C28 | H51 | 179.4° | 177.5° |
| C29 | C24 | C23 | H47 | 155.0° | 144.5° |
| C29 | C24 | C25 | H48 | 179.4° | 177.6° |
| C24 | C25 | C26 | H48 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C29 | C28 | 0.8° | 3.7° |
| C25 | C24 | C29 | C30 | 174.9° | 172.9° |
| C24 | C25 | C26 | H49 | 179.9° | 180.0° |
| C25 | C24 | C23 | H47 | 23.6° | 32.3° |
| C25 | C26 | C27 | H49 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 1.2° |
| C25 | C26 | C27 | H50 | 180.0° | 178.8° |
| C26 | C27 | C28 | H50 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.2° | 0.0° |
| C26 | C27 | C28 | H51 | 179.8° | 180.0° |
| C27 | C26 | C25 | H48 | 179.8° | 180.0° |
| C27 | C28 | C29 | H51 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 175.1° | 174.1° |
| C28 | C27 | C26 | H49 | 180.0° | 178.7° |
| C28 | C29 | C30 | O31 | 20.4° | 5.3° |
| C29 | C28 | C27 | H50 | 179.8° | 180.0° |
| C30 | C29 | C28 | H51 | 4.9° | 6.0° |
| H46 | C22 | C23 | H47 | 65.0° | 64.4° |
| H45 | C22 | C23 | H47 | 55.5° | 60.7° |
| H49 | C26 | C25 | H48 | 0.2° | 0.0° |
| H49 | C26 | C27 | H50 | 0.0° | 1.3° |
| H51 | C28 | C27 | H50 | 0.2° | 0.0° |
| H35 | C1 | H34 | H33 | 119.9° | 120.1° |
| H38 | C3 | H36 | H37 | 120.0° | 120.0° |
