A1JW8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N10 | sing | 1.34Å | 1.37Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.38Å | 1.39Å | |
| N14 | C15 | sing | 1.40Å | 1.42Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | F21 | sing | 1.35Å | 1.36Å | |
| C17 | CL22 | sing | 1.74Å | 1.73Å | |
| C12 | C23 | sing | 1.43Å | 1.44Å | |
| C23 | N24 | trip | 1.14Å | 1.14Å | |
| C5 | N25 | sing | 1.40Å | 1.42Å | |
| N25 | C26 | sing | 1.35Å | 1.35Å | |
| C26 | O27 | doub | 1.21Å | 1.23Å | |
| C26 | C28 | sing | 1.51Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C30 | N31 | sing | 1.47Å | 1.50Å | |
| N31 | C32 | sing | 1.47Å | 1.49Å | |
| N31 | C33 | sing | 1.47Å | 1.49Å | |
| C9 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C33 | H33C | sing | 1.09Å | 1.10Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C32 | H32C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 107.1° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C1 | C2 | H2B | 110.0° | 109.4° |
| C1 | C2 | H2A | 110.0° | 109.5° |
| C2 | O3 | C4 | 118.8° | 117.0° |
| O3 | C2 | H2B | 110.1° | 109.5° |
| O3 | C2 | H2A | 110.1° | 109.5° |
| O3 | C4 | C5 | 114.3° | 119.6° |
| O3 | C4 | C9 | 124.9° | 119.7° |
| C4 | C5 | C6 | 120.3° | 120.4° |
| C4 | C5 | N25 | 116.8° | 119.8° |
| C5 | C4 | C9 | 120.5° | 120.7° |
| C5 | C6 | C7 | 120.7° | 119.7° |
| C6 | C5 | N25 | 122.8° | 119.8° |
| C5 | C6 | H6 | 119.6° | 120.1° |
| C6 | C7 | C8 | 118.7° | 120.0° |
| C6 | C7 | C13 | 122.9° | 121.0° |
| C7 | C6 | H6 | 119.7° | 120.2° |
| C7 | C8 | C9 | 119.3° | 119.3° |
| C7 | C8 | N10 | 123.1° | 120.2° |
| C8 | C7 | C13 | 118.3° | 119.0° |
| C9 | C8 | N10 | 117.5° | 120.5° |
| C8 | C9 | C4 | 120.4° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C8 | N10 | C11 | 117.3° | 122.0° |
| N10 | C11 | C12 | 124.8° | 121.7° |
| N10 | C11 | H11 | 117.6° | 119.2° |
| C11 | C12 | C13 | 119.6° | 119.3° |
| C11 | C12 | C23 | 116.0° | 120.4° |
| C12 | C11 | H11 | 117.6° | 119.2° |
| C12 | C13 | N14 | 122.7° | 121.1° |
| C13 | C12 | C23 | 123.2° | 120.4° |
| C12 | C13 | C7 | 116.8° | 117.8° |
| C13 | N14 | C15 | 127.2° | 120.0° |
| N14 | C13 | C7 | 120.5° | 121.1° |
| C13 | N14 | H14 | 116.4° | 120.0° |
| N14 | C15 | C16 | 120.9° | 120.0° |
| N14 | C15 | C20 | 119.6° | 120.0° |
| C15 | N14 | H14 | 116.4° | 120.0° |
| C15 | C16 | C17 | 119.8° | 119.9° |
| C16 | C15 | C20 | 119.4° | 119.9° |
| C15 | C16 | H16 | 120.1° | 120.1° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C16 | C17 | CL22 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C17 | C18 | C19 | 121.6° | 120.1° |
| C17 | C18 | F21 | 118.7° | 120.0° |
| C18 | C17 | CL22 | 120.2° | 120.0° |
| C18 | C19 | C20 | 119.0° | 120.1° |
| C19 | C18 | F21 | 119.7° | 119.9° |
| C18 | C19 | H19 | 120.5° | 120.0° |
| C19 | C20 | C15 | 120.5° | 120.0° |
| C20 | C19 | H19 | 120.5° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C12 | C23 | N24 | 176.7° | 180.0° |
| C5 | N25 | C26 | 129.5° | 120.0° |
| C5 | N25 | H25 | 115.3° | 120.0° |
| N25 | C26 | O27 | 124.7° | 120.0° |
| N25 | C26 | C28 | 114.1° | 120.0° |
| C26 | N25 | H25 | 115.3° | 120.1° |
| O27 | C26 | C28 | 121.2° | 120.0° |
| C26 | C28 | C29 | 110.3° | 109.5° |
| C26 | C28 | H28B | 109.3° | 109.5° |
| C26 | C28 | H28A | 109.3° | 109.5° |
| C28 | C29 | C30 | 111.6° | 109.5° |
| C29 | C28 | H28B | 109.3° | 109.5° |
| C29 | C28 | H28A | 109.3° | 109.5° |
| C28 | C29 | H29A | 109.0° | 109.5° |
| C28 | C29 | H29B | 108.9° | 109.5° |
| C29 | C30 | N31 | 113.9° | 109.5° |
| C30 | C29 | H29A | 108.9° | 109.5° |
| C30 | C29 | H29B | 108.9° | 109.5° |
| C29 | C30 | H30B | 108.4° | 109.4° |
| C29 | C30 | H30A | 108.4° | 109.5° |
| C30 | N31 | C32 | 111.9° | 111.0° |
| C30 | N31 | C33 | 112.6° | 111.0° |
| N31 | C30 | H30B | 108.3° | 109.5° |
| N31 | C30 | H30A | 108.3° | 109.5° |
| C32 | N31 | C33 | 110.8° | 111.0° |
| N31 | C32 | H32A | 109.5° | 109.5° |
| N31 | C32 | H32B | 109.4° | 109.5° |
| N31 | C32 | H32C | 109.5° | 109.5° |
| N31 | C33 | H33C | 109.5° | 109.5° |
| N31 | C33 | H33B | 109.5° | 109.4° |
| N31 | C33 | H33A | 109.5° | 109.5° |
| C4 | C9 | H9 | 119.8° | 120.0° |
| C15 | C20 | H20 | 119.8° | 120.0° |
| H28B | C28 | H28A | 109.5° | 109.4° |
| H33C | C33 | H33B | 109.5° | 109.5° |
| H33C | C33 | H33A | 109.5° | 109.5° |
| H33B | C33 | H33A | 109.4° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.4° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H2B | C2 | H2A | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
| H30B | C30 | H30A | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.4° |
| H32A | C32 | H32C | 109.4° | 109.5° |
| H32B | C32 | H32C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | H2B | 119.6° | 120.0° |
| C1 | C2 | O3 | H2A | 119.6° | 120.0° |
| C1 | C2 | O3 | C4 | 179.5° | 180.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C2 | C1 | H1B | H1A | 120.0° | 120.0° |
| C1 | C2 | H2B | H2A | 121.1° | 120.0° |
| C2 | O3 | C4 | C5 | 161.8° | 180.0° |
| C2 | O3 | C4 | C9 | 12.4° | 0.0° |
| O3 | C2 | C1 | H1C | 180.0° | 180.0° |
| O3 | C2 | C1 | H1B | 60.0° | 60.0° |
| O3 | C2 | C1 | H1A | 60.0° | 60.0° |
| O3 | C2 | H2B | H2A | 121.1° | 120.0° |
| O3 | C4 | C5 | C9 | 174.5° | 180.0° |
| O3 | C4 | C5 | C6 | 173.8° | 180.0° |
| O3 | C4 | C9 | C8 | 173.4° | 179.9° |
| O3 | C4 | C5 | N25 | 9.7° | 0.1° |
| C4 | O3 | C2 | H2B | 60.9° | 60.0° |
| C4 | O3 | C2 | H2A | 59.9° | 60.0° |
| O3 | C4 | C9 | H9 | 6.6° | 0.0° |
| C4 | C5 | C6 | N25 | 176.3° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C9 | C8 | 0.5° | 0.0° |
| C4 | C5 | N25 | C26 | 172.1° | 158.5° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C9 | H9 | 179.5° | 179.9° |
| C4 | C5 | N25 | H25 | 7.9° | 21.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C5 | N25 | C26 | 11.4° | 21.5° |
| C6 | C5 | C4 | C9 | 0.7° | 0.0° |
| C5 | C6 | C7 | C13 | 174.9° | 180.0° |
| C6 | C5 | N25 | H25 | 168.5° | 158.4° |
| C6 | C7 | C8 | C13 | 176.1° | 180.0° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C6 | C7 | C8 | N10 | 177.7° | 179.7° |
| C6 | C7 | C13 | C12 | 176.0° | 179.9° |
| C6 | C7 | C13 | N14 | 3.4° | 0.0° |
| C7 | C6 | C5 | N25 | 176.4° | 180.0° |
| C7 | C8 | C9 | N10 | 176.7° | 179.7° |
| C7 | C8 | N10 | C11 | 1.5° | 0.5° |
| C8 | C7 | C13 | C12 | 0.0° | 0.0° |
| C8 | C7 | C13 | N14 | 179.4° | 180.0° |
| C7 | C8 | C9 | C4 | 0.5° | 0.0° |
| C8 | C7 | C6 | H6 | 179.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.5° | 180.0° |
| C9 | C8 | N10 | C11 | 175.1° | 179.8° |
| C8 | C9 | C4 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | C13 | 174.9° | 180.0° |
| C8 | N10 | C11 | C12 | 0.2° | 0.6° |
| N10 | C8 | C9 | C4 | 177.2° | 179.7° |
| N10 | C8 | C7 | C13 | 1.6° | 0.3° |
| C8 | N10 | C11 | H11 | 179.8° | 179.7° |
| N10 | C8 | C9 | H9 | 2.8° | 0.3° |
| N10 | C11 | C12 | H11 | 180.0° | 179.7° |
| N10 | C11 | C12 | C13 | 1.8° | 0.3° |
| N10 | C11 | C12 | C23 | 165.9° | 179.8° |
| C11 | C12 | C13 | C23 | 166.7° | 179.9° |
| C11 | C12 | C13 | N14 | 179.0° | 180.0° |
| C11 | C12 | C23 | N24 | 130.1° | 108.8° |
| C11 | C12 | C13 | C7 | 1.6° | 0.0° |
| C12 | C13 | N14 | C7 | 179.4° | 180.0° |
| C12 | C13 | N14 | C15 | 33.9° | 86.0° |
| C13 | C12 | C23 | N24 | 37.1° | 71.3° |
| C13 | C12 | C11 | H11 | 178.2° | 180.0° |
| C12 | C13 | N14 | H14 | 146.1° | 93.9° |
| C13 | N14 | C15 | H14 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 32.4° | 173.6° |
| N14 | C13 | C12 | C23 | 14.2° | 0.0° |
| C13 | N14 | C15 | C20 | 151.9° | 6.5° |
| N14 | C15 | C16 | C20 | 175.8° | 179.9° |
| N14 | C15 | C16 | C17 | 175.5° | 179.9° |
| N14 | C15 | C20 | C19 | 175.6° | 179.5° |
| C15 | N14 | C13 | C7 | 146.7° | 94.0° |
| N14 | C15 | C16 | H16 | 4.5° | 0.4° |
| N14 | C15 | C20 | H20 | 4.4° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C15 | C20 | C19 | 0.2° | 0.4° |
| C15 | C16 | C17 | CL22 | 176.7° | 179.7° |
| C16 | C15 | C20 | H20 | 179.8° | 179.8° |
| C16 | C15 | N14 | H14 | 147.7° | 6.3° |
| C16 | C17 | C18 | CL22 | 177.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C16 | C17 | C18 | F21 | 179.4° | 180.0° |
| C17 | C16 | C15 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | F21 | 179.5° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.4° |
| C18 | C17 | C16 | H16 | 179.7° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.3° |
| C19 | C18 | C17 | CL22 | 176.8° | 180.0° |
| C18 | C19 | C20 | C15 | 0.1° | 0.7° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C20 | C19 | C18 | F21 | 179.4° | 179.5° |
| C19 | C20 | C15 | H20 | 180.0° | 179.3° |
| F21 | C18 | C17 | CL22 | 3.6° | 0.0° |
| F21 | C18 | C19 | H19 | 0.5° | 0.2° |
| CL22 | C17 | C16 | H16 | 3.2° | 0.0° |
| C23 | C12 | C13 | C7 | 165.2° | 180.0° |
| C23 | C12 | C11 | H11 | 14.1° | 0.1° |
| C5 | N25 | C26 | H25 | 180.0° | 180.0° |
| C5 | N25 | C26 | O27 | 2.3° | 4.5° |
| C5 | N25 | C26 | C28 | 179.3° | 175.5° |
| N25 | C5 | C4 | C9 | 175.8° | 180.0° |
| N25 | C5 | C6 | H6 | 3.6° | 0.0° |
| N25 | C26 | O27 | C28 | 178.3° | 180.0° |
| N25 | C26 | C28 | C29 | 153.0° | 180.0° |
| N25 | C26 | C28 | H28B | 86.9° | 60.0° |
| N25 | C26 | C28 | H28A | 32.8° | 60.0° |
| O27 | C26 | C28 | C29 | 25.5° | 0.0° |
| O27 | C26 | C28 | H28B | 94.7° | 120.0° |
| O27 | C26 | C28 | H28A | 145.6° | 120.0° |
| O27 | C26 | N25 | H25 | 177.7° | 175.5° |
| C26 | C28 | C29 | H28B | 120.1° | 120.0° |
| C26 | C28 | C29 | H28A | 120.1° | 120.0° |
| C26 | C28 | C29 | C30 | 164.7° | 180.0° |
| C26 | C28 | H28B | H28A | 119.6° | 120.0° |
| C26 | C28 | C29 | H29A | 44.4° | 60.0° |
| C26 | C28 | C29 | H29B | 75.0° | 60.0° |
| C28 | C26 | N25 | H25 | 0.7° | 4.5° |
| C28 | C29 | C30 | H29A | 120.3° | 120.0° |
| C28 | C29 | C30 | H29B | 120.3° | 120.0° |
| C28 | C29 | C30 | N31 | 155.7° | 180.0° |
| C29 | C28 | H28B | H28A | 119.6° | 120.0° |
| C28 | C29 | H29A | H29B | 119.0° | 120.0° |
| C28 | C29 | C30 | H30B | 35.1° | 60.0° |
| C28 | C29 | C30 | H30A | 83.6° | 60.0° |
| C29 | C30 | N31 | H30B | 120.7° | 120.0° |
| C29 | C30 | N31 | H30A | 120.7° | 120.0° |
| C29 | C30 | N31 | C32 | 38.4° | 170.0° |
| C29 | C30 | N31 | C33 | 87.2° | 66.1° |
| C30 | C29 | C28 | H28B | 75.2° | 60.0° |
| C30 | C29 | C28 | H28A | 44.5° | 60.0° |
| C30 | C29 | H29A | H29B | 119.0° | 120.0° |
| C29 | C30 | H30B | H30A | 118.0° | 120.0° |
| C30 | N31 | C32 | C33 | 126.6° | 123.9° |
| C30 | N31 | C33 | H33C | 180.0° | 60.0° |
| C30 | N31 | C33 | H33B | 60.0° | 180.0° |
| C30 | N31 | C33 | H33A | 60.0° | 60.0° |
| N31 | C30 | C29 | H29A | 83.9° | 60.0° |
| N31 | C30 | C29 | H29B | 35.4° | 60.0° |
| N31 | C30 | H30B | H30A | 118.0° | 120.0° |
| C30 | N31 | C32 | H32A | 180.0° | 60.0° |
| C30 | N31 | C32 | H32B | 60.0° | 180.0° |
| C30 | N31 | C32 | H32C | 60.0° | 60.0° |
| C32 | N31 | C33 | H33C | 53.8° | 176.0° |
| C32 | N31 | C33 | H33B | 66.2° | 56.1° |
| C32 | N31 | C33 | H33A | 173.9° | 63.9° |
| C32 | N31 | C30 | H30B | 159.0° | 50.0° |
| C32 | N31 | C30 | H30A | 82.3° | 70.0° |
| N31 | C32 | H32A | H32B | 120.0° | 120.0° |
| N31 | C32 | H32A | H32C | 120.0° | 120.0° |
| N31 | C32 | H32B | H32C | 120.0° | 120.0° |
| N31 | C33 | H33C | H33B | 120.0° | 120.0° |
| N31 | C33 | H33C | H33A | 120.0° | 120.0° |
| N31 | C33 | H33B | H33A | 120.0° | 120.0° |
| C33 | N31 | C30 | H30B | 33.4° | 174.0° |
| C33 | N31 | C30 | H30A | 152.1° | 53.9° |
| C33 | N31 | C32 | H32A | 53.4° | 63.9° |
| C33 | N31 | C32 | H32B | 173.4° | 56.1° |
| C33 | N31 | C32 | H32C | 66.6° | 176.0° |
| C13 | C7 | C6 | H6 | 5.1° | 0.0° |
| C7 | C13 | N14 | H14 | 33.3° | 86.1° |
| C20 | C15 | C16 | H16 | 179.7° | 179.8° |
| C15 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C15 | N14 | H14 | 28.1° | 173.6° |
| H19 | C19 | C20 | H20 | 0.1° | 0.7° |
| H28B | C28 | C29 | H29A | 164.5° | 180.0° |
| H28B | C28 | C29 | H29B | 45.1° | 60.0° |
| H28A | C28 | C29 | H29A | 75.8° | 60.0° |
| H28A | C28 | C29 | H29B | 164.8° | 180.0° |
| H33C | C33 | H33B | H33A | 120.0° | 120.0° |
| H1C | C1 | H1B | H1A | 120.0° | 120.0° |
| H1C | C1 | C2 | H2B | 60.4° | 60.0° |
| H1C | C1 | C2 | H2A | 60.3° | 60.0° |
| H1B | C1 | C2 | H2B | 59.6° | 60.0° |
| H1B | C1 | C2 | H2A | 179.6° | 180.0° |
| H1A | C1 | C2 | H2B | 179.6° | NaN° |
| H1A | C1 | C2 | H2A | 59.6° | 60.0° |
| H29A | C29 | C30 | H30B | 155.4° | 180.0° |
| H29A | C29 | C30 | H30A | 36.7° | 60.0° |
| H29B | C29 | C30 | H30B | 85.2° | 60.0° |
| H29B | C29 | C30 | H30A | 156.1° | 180.0° |
| H32A | C32 | H32B | H32C | 120.0° | 120.0° |
