A1EZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C21 | sing | 1.35Å | 1.37Å | |
| F1 | C16 | sing | 1.35Å | 1.36Å | |
| C21 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O4 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | sing | 1.50Å | 1.54Å | |
| O4 | C17 | sing | 1.41Å | 1.51Å | |
| C20 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | N2 | sing | 1.46Å | 1.50Å | |
| C17 | C22 | sing | 1.52Å | 1.52Å | |
| C22 | C11 | sing | 1.54Å | 1.56Å | |
| N2 | C11 | sing | 1.50Å | 1.46Å | |
| N2 | N1 | sing | 1.38Å | 1.43Å | |
| C11 | N3 | sing | 1.47Å | 1.45Å | |
| C23 | N3 | sing | 1.47Å | 1.50Å | |
| N3 | C14 | sing | 1.36Å | 1.39Å | |
| C14 | O2 | doub | 1.22Å | 1.22Å | |
| C14 | C10 | sing | 1.48Å | 1.49Å | |
| N1 | C5 | sing | 1.34Å | 1.37Å | |
| N1 | C10 | sing | 1.38Å | 1.38Å | |
| C5 | C15 | doub | 1.36Å | 1.39Å | |
| C10 | C9 | doub | 1.36Å | 1.41Å | |
| C15 | C18 | sing | 1.41Å | 1.42Å | |
| C9 | O1 | sing | 1.36Å | 1.35Å | |
| C9 | C18 | sing | 1.47Å | 1.44Å | |
| C18 | O3 | doub | 1.22Å | 1.30Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C21 | C16 | 120.6° | 120.4° |
| F2 | C21 | C19 | 119.3° | 120.4° |
| F1 | C16 | C21 | 118.9° | 120.0° |
| F1 | C16 | C12 | 118.8° | 120.0° |
| C16 | C21 | C19 | 120.0° | 119.3° |
| C21 | C16 | C12 | 121.4° | 120.0° |
| C21 | C19 | C8 | 118.3° | 120.7° |
| C21 | C19 | H7 | 120.9° | 119.7° |
| C16 | C12 | C1 | 120.2° | 121.3° |
| C16 | C12 | H1 | 119.9° | 119.3° |
| C19 | C8 | C1 | 122.8° | 120.4° |
| C19 | C8 | O4 | 116.1° | 116.3° |
| C8 | C19 | H7 | 120.9° | 119.7° |
| C12 | C1 | C8 | 116.6° | 118.4° |
| C12 | C1 | C2 | 120.8° | 116.2° |
| C1 | C12 | H1 | 119.9° | 119.4° |
| C1 | C8 | O4 | 121.0° | 123.3° |
| C8 | C1 | C2 | 122.4° | 125.4° |
| C8 | O4 | C17 | 113.7° | 118.8° |
| C1 | C2 | C3 | 114.2° | 108.5° |
| C1 | C2 | N2 | 123.4° | 114.1° |
| C1 | C2 | H8 | 99.0° | 108.6° |
| O4 | C17 | C22 | 114.3° | 111.8° |
| O4 | C17 | H5 | 108.3° | 109.0° |
| O4 | C17 | H6 | 108.2° | 108.9° |
| C7 | C20 | C6 | 120.5° | 120.0° |
| C20 | C7 | C13 | 119.5° | 120.0° |
| C7 | C20 | H9 | 119.8° | 120.0° |
| C20 | C7 | H18 | 120.3° | 120.0° |
| C20 | C6 | C3 | 120.6° | 120.0° |
| C6 | C20 | H9 | 119.8° | 120.1° |
| C20 | C6 | H17 | 119.7° | 119.9° |
| C7 | C13 | C4 | 120.8° | 120.0° |
| C7 | C13 | H3 | 119.6° | 120.0° |
| C13 | C7 | H18 | 120.3° | 120.0° |
| C6 | C3 | C4 | 119.6° | 120.0° |
| C6 | C3 | C2 | 113.0° | 120.0° |
| C3 | C6 | H17 | 119.7° | 120.0° |
| C13 | C4 | C3 | 118.9° | 120.0° |
| C4 | C13 | H3 | 119.6° | 120.0° |
| C13 | C4 | H15 | 120.5° | 120.0° |
| C4 | C3 | C2 | 127.4° | 120.0° |
| C3 | C4 | H15 | 120.5° | 120.0° |
| C3 | C2 | N2 | 115.0° | 108.5° |
| C3 | C2 | H8 | 99.0° | 108.4° |
| C2 | N2 | C11 | 125.8° | 109.4° |
| C2 | N2 | N1 | 116.5° | 109.4° |
| N2 | C2 | H8 | 99.2° | 108.6° |
| C17 | C22 | C11 | 115.2° | 105.9° |
| C22 | C17 | H5 | 108.3° | 109.0° |
| C22 | C17 | H6 | 108.3° | 109.0° |
| C17 | C22 | H10 | 108.0° | 110.1° |
| C17 | C22 | H11 | 108.0° | 110.1° |
| C22 | C11 | N2 | 121.3° | 106.7° |
| C22 | C11 | N3 | 119.4° | 110.0° |
| C22 | C11 | H2 | 106.7° | 110.8° |
| C11 | C22 | H10 | 108.0° | 110.2° |
| C11 | C22 | H11 | 108.0° | 110.2° |
| C11 | N2 | N1 | 117.4° | 107.3° |
| N2 | C11 | N3 | 92.4° | 107.5° |
| N2 | C11 | H2 | 107.9° | 110.8° |
| N2 | N1 | C5 | 133.2° | 120.4° |
| N2 | N1 | C10 | 102.6° | 117.7° |
| C11 | N3 | C23 | 118.1° | 121.8° |
| C11 | N3 | C14 | 120.4° | 116.3° |
| N3 | C11 | H2 | 108.0° | 110.8° |
| C23 | N3 | C14 | 120.6° | 121.8° |
| N3 | C23 | H12 | 109.5° | 109.5° |
| N3 | C23 | H13 | 109.5° | 109.4° |
| N3 | C23 | H14 | 109.5° | 109.5° |
| N3 | C14 | O2 | 117.5° | 121.8° |
| N3 | C14 | C10 | 121.3° | 116.4° |
| O2 | C14 | C10 | 118.7° | 121.8° |
| C14 | C10 | N1 | 114.7° | 118.6° |
| C14 | C10 | C9 | 125.7° | 120.8° |
| C5 | N1 | C10 | 121.1° | 121.9° |
| N1 | C5 | C15 | 121.3° | 121.7° |
| N1 | C5 | H16 | 119.3° | 119.2° |
| N1 | C10 | C9 | 119.1° | 120.5° |
| C5 | C15 | C18 | 119.6° | 119.7° |
| C5 | C15 | H4 | 120.2° | 120.1° |
| C15 | C5 | H16 | 119.4° | 119.1° |
| C10 | C9 | O1 | 115.7° | 121.0° |
| C10 | C9 | C18 | 120.2° | 118.2° |
| C15 | C18 | C9 | 118.0° | 118.1° |
| C15 | C18 | O3 | 117.3° | 120.9° |
| C18 | C15 | H4 | 120.2° | 120.2° |
| O1 | C9 | C18 | 124.1° | 120.9° |
| C9 | O1 | H19 | 109.5° | 114.0° |
| C9 | C18 | O3 | 124.7° | 121.0° |
| H5 | C17 | H6 | 109.5° | 109.0° |
| H10 | C22 | H11 | 109.5° | 110.2° |
| H12 | C23 | H13 | 109.4° | 109.5° |
| H12 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C21 | C16 | F1 | 6.3° | 0.6° |
| F2 | C21 | C16 | C19 | 176.9° | 180.0° |
| F2 | C21 | C16 | C12 | 175.9° | 179.4° |
| F2 | C21 | C19 | C8 | 176.8° | 179.8° |
| F2 | C21 | C19 | H7 | 3.2° | 0.1° |
| F1 | C16 | C21 | C12 | 169.6° | 180.0° |
| F1 | C16 | C21 | C19 | 176.8° | 179.4° |
| F1 | C16 | C12 | C1 | 177.0° | 179.6° |
| F1 | C16 | C12 | H1 | 3.0° | 0.3° |
| C16 | C21 | C19 | C8 | 6.3° | 0.2° |
| C21 | C16 | C12 | C1 | 7.5° | 0.4° |
| C21 | C16 | C12 | H1 | 172.5° | 179.6° |
| C16 | C21 | C19 | H7 | 173.7° | 179.8° |
| C19 | C21 | C16 | C12 | 7.3° | 0.6° |
| C21 | C19 | C8 | H7 | 180.0° | 180.0° |
| C21 | C19 | C8 | C1 | 5.8° | 1.2° |
| C21 | C19 | C8 | O4 | 177.7° | 178.0° |
| C16 | C12 | C1 | H1 | 180.0° | 180.0° |
| C16 | C12 | C1 | C8 | 6.5° | 0.6° |
| C16 | C12 | C1 | C2 | 178.9° | 178.7° |
| C19 | C8 | C1 | C12 | 5.9° | 1.4° |
| C19 | C8 | C1 | O4 | 176.4° | 179.2° |
| C19 | C8 | C1 | C2 | 179.6° | 177.8° |
| C19 | C8 | O4 | C17 | 93.3° | 100.5° |
| C12 | C1 | C8 | C2 | 174.5° | 179.2° |
| C12 | C1 | C8 | O4 | 177.7° | 177.8° |
| C12 | C1 | C2 | C3 | 93.8° | 59.7° |
| C12 | C1 | C2 | N2 | 117.8° | 179.2° |
| C12 | C1 | C2 | H8 | 10.4° | 57.9° |
| C1 | C8 | O4 | C17 | 90.1° | 80.3° |
| C8 | C1 | C2 | C3 | 92.0° | 121.1° |
| C8 | C1 | C2 | N2 | 56.4° | 0.1° |
| C8 | C1 | C12 | H1 | 173.5° | 179.3° |
| C1 | C8 | C19 | H7 | 174.2° | 178.8° |
| C8 | C1 | C2 | H8 | 163.8° | 121.3° |
| O4 | C8 | C1 | C2 | 3.3° | 3.0° |
| C8 | O4 | C17 | C22 | 29.2° | 36.3° |
| C8 | O4 | C17 | H5 | 149.9° | 84.3° |
| C8 | O4 | C17 | H6 | 91.5° | 156.8° |
| O4 | C8 | C19 | H7 | 2.3° | 1.9° |
| C1 | C2 | C3 | C6 | 75.6° | 113.1° |
| C1 | C2 | C3 | C4 | 104.7° | 66.4° |
| C1 | C2 | C3 | N2 | 151.1° | 124.5° |
| C1 | C2 | C3 | H8 | 104.2° | 117.8° |
| C1 | C2 | N2 | H8 | 107.3° | 121.3° |
| C1 | C2 | N2 | C11 | 10.3° | 89.8° |
| C1 | C2 | N2 | N1 | 177.0° | 152.9° |
| C2 | C1 | C12 | H1 | 1.1° | 1.4° |
| O4 | C17 | C22 | H5 | 120.7° | 120.6° |
| O4 | C17 | C22 | H6 | 120.7° | 120.5° |
| O4 | C17 | C22 | C11 | 76.9° | 79.3° |
| O4 | C17 | H5 | H6 | 117.8° | 118.8° |
| O4 | C17 | C22 | H10 | 162.3° | 39.9° |
| O4 | C17 | C22 | H11 | 44.0° | 161.6° |
| C7 | C20 | C6 | H9 | 180.0° | 179.9° |
| C20 | C7 | C13 | H18 | 180.0° | 180.0° |
| C7 | C20 | C6 | C3 | 1.9° | 0.2° |
| C20 | C7 | C13 | C4 | 2.1° | 0.0° |
| C20 | C7 | C13 | H3 | 177.9° | 179.7° |
| C7 | C20 | C6 | H17 | 178.1° | 180.0° |
| C6 | C20 | C7 | C13 | 2.8° | 0.1° |
| C20 | C6 | C3 | H17 | 180.0° | 179.8° |
| C20 | C6 | C3 | C4 | 0.3° | 0.5° |
| C20 | C6 | C3 | C2 | 180.0° | 180.0° |
| C6 | C20 | C7 | H18 | 177.2° | 180.0° |
| C7 | C13 | C4 | H3 | 180.0° | 179.7° |
| C7 | C13 | C4 | C3 | 0.5° | 0.3° |
| C13 | C7 | C20 | H9 | 177.2° | 180.0° |
| C7 | C13 | C4 | H15 | 179.5° | 179.8° |
| C6 | C3 | C4 | C13 | 0.4° | 0.6° |
| C6 | C3 | C4 | C2 | 179.7° | 179.5° |
| C6 | C3 | C2 | N2 | 75.5° | 122.5° |
| C6 | C3 | C2 | H8 | 179.8° | 4.7° |
| C3 | C6 | C20 | H9 | 178.1° | 179.7° |
| C6 | C3 | C4 | H15 | 179.6° | 179.5° |
| C13 | C4 | C3 | H15 | 180.0° | 179.9° |
| C13 | C4 | C3 | C2 | 179.2° | 180.0° |
| C4 | C13 | C7 | H18 | 177.9° | 180.0° |
| C4 | C3 | C2 | N2 | 104.2° | 58.1° |
| C3 | C4 | C13 | H3 | 179.5° | 180.0° |
| C4 | C3 | C2 | H8 | 0.5° | 175.8° |
| C4 | C3 | C6 | H17 | 179.7° | 179.7° |
| C3 | C2 | N2 | H8 | 104.6° | 117.6° |
| C3 | C2 | N2 | C11 | 158.5° | 149.1° |
| C3 | C2 | N2 | N1 | 28.8° | 31.8° |
| C2 | C3 | C4 | H15 | 0.7° | 0.0° |
| C2 | C3 | C6 | H17 | 0.0° | 0.2° |
| C2 | N2 | C11 | C22 | 35.6° | 66.9° |
| C2 | N2 | C11 | N1 | 172.7° | 118.6° |
| C2 | N2 | C11 | N3 | 91.3° | 51.1° |
| C2 | N2 | N1 | C5 | 61.5° | 106.6° |
| C2 | N2 | N1 | C10 | 98.0° | 73.1° |
| C2 | N2 | C11 | H2 | 158.9° | 172.3° |
| C17 | C22 | C11 | H10 | 120.9° | 119.1° |
| C17 | C22 | C11 | H11 | 120.8° | 119.1° |
| C17 | C22 | C11 | N2 | 49.7° | 57.8° |
| C17 | C22 | C11 | N3 | 163.2° | 174.2° |
| C17 | C22 | C11 | H2 | 74.2° | 62.9° |
| C22 | C17 | H5 | H6 | 117.8° | 118.9° |
| C17 | C22 | H10 | H11 | 117.4° | 121.7° |
| C22 | C11 | N2 | N3 | 126.9° | 118.0° |
| C22 | C11 | N2 | H2 | 123.4° | 120.8° |
| C22 | C11 | N2 | N1 | 151.8° | 174.5° |
| C22 | C11 | N3 | H2 | 122.0° | 122.9° |
| C22 | C11 | N3 | C23 | 30.3° | 18.6° |
| C22 | C11 | N3 | C14 | 160.2° | 161.3° |
| C11 | C22 | C17 | H5 | 43.8° | 160.1° |
| C11 | C22 | C17 | H6 | 162.4° | 41.2° |
| C11 | C22 | H10 | H11 | 117.4° | 121.8° |
| N2 | C11 | N3 | H2 | 109.6° | 121.2° |
| N2 | C11 | N3 | C23 | 158.7° | 134.5° |
| N2 | C11 | N3 | C14 | 31.8° | 45.4° |
| C11 | N2 | N1 | C5 | 125.1° | 134.8° |
| C11 | N2 | N1 | C10 | 75.4° | 45.5° |
| C11 | N2 | C2 | H8 | 97.0° | 31.4° |
| N2 | C11 | C22 | H10 | 170.6° | 61.3° |
| N2 | C11 | C22 | H11 | 71.1° | 176.9° |
| N1 | N2 | C11 | N3 | 81.4° | 67.5° |
| N2 | N1 | C10 | C14 | 15.6° | 1.0° |
| N2 | N1 | C5 | C10 | 156.5° | 179.7° |
| N2 | N1 | C5 | C15 | 166.6° | 178.9° |
| N2 | N1 | C10 | C9 | 171.1° | 179.2° |
| N1 | N2 | C11 | H2 | 28.4° | 53.7° |
| N1 | N2 | C2 | H8 | 75.8° | 85.8° |
| N2 | N1 | C5 | H16 | 13.4° | 0.7° |
| C11 | N3 | C23 | C14 | 169.5° | 179.9° |
| C11 | N3 | C14 | O2 | 170.1° | 178.3° |
| C11 | N3 | C14 | C10 | 8.6° | 1.7° |
| N3 | C11 | C22 | H10 | 76.0° | 55.1° |
| N3 | C11 | C22 | H11 | 42.3° | 66.7° |
| C11 | N3 | C23 | H12 | 180.0° | 90.0° |
| C11 | N3 | C23 | H13 | 60.0° | 150.0° |
| C11 | N3 | C23 | H14 | 60.0° | 30.0° |
| C23 | N3 | C14 | O2 | 0.8° | 1.8° |
| C23 | N3 | C14 | C10 | 160.6° | 178.2° |
| C23 | N3 | C11 | H2 | 91.7° | 104.3° |
| N3 | C23 | H12 | H13 | 120.0° | 119.9° |
| N3 | C23 | H12 | H14 | 120.0° | 120.0° |
| N3 | C23 | H13 | H14 | 120.0° | 120.0° |
| N3 | C14 | O2 | C10 | 162.0° | 180.0° |
| N3 | C14 | C10 | N1 | 19.4° | 23.3° |
| N3 | C14 | C10 | C9 | 153.4° | 156.5° |
| C14 | N3 | C11 | H2 | 77.8° | 75.8° |
| C14 | N3 | C23 | H12 | 10.5° | 89.9° |
| C14 | N3 | C23 | H13 | 109.4° | 30.1° |
| C14 | N3 | C23 | H14 | 130.5° | 150.1° |
| O2 | C14 | C10 | N1 | 179.3° | 156.7° |
| O2 | C14 | C10 | C9 | 7.9° | 23.5° |
| C14 | C10 | N1 | C5 | 178.3° | 179.3° |
| C14 | C10 | N1 | C9 | 173.3° | 179.7° |
| C14 | C10 | C9 | O1 | 4.0° | 0.2° |
| C14 | C10 | C9 | C18 | 174.4° | 179.8° |
| N1 | C5 | C15 | H16 | 180.0° | 179.6° |
| C5 | N1 | C10 | C9 | 8.4° | 0.5° |
| N1 | C5 | C15 | C18 | 5.1° | 0.6° |
| N1 | C5 | C15 | H4 | 174.9° | 179.7° |
| C10 | N1 | C5 | C15 | 10.1° | 0.8° |
| N1 | C10 | C9 | O1 | 176.5° | 179.9° |
| N1 | C10 | C9 | C18 | 1.9° | 0.0° |
| C10 | N1 | C5 | H16 | 169.9° | 179.7° |
| C5 | C15 | C18 | H4 | 180.0° | 179.7° |
| C5 | C15 | C18 | C9 | 1.3° | 0.1° |
| C5 | C15 | C18 | O3 | 179.7° | 180.0° |
| C10 | C9 | C18 | C15 | 2.8° | 0.2° |
| C10 | C9 | O1 | C18 | 178.3° | 179.9° |
| C10 | C9 | C18 | O3 | 178.9° | 179.7° |
| C10 | C9 | O1 | H19 | 0.3° | 180.0° |
| C15 | C18 | C9 | O1 | 178.9° | 179.7° |
| C15 | C18 | C9 | O3 | 178.3° | 179.9° |
| C18 | C15 | C5 | H16 | 175.0° | 179.9° |
| O1 | C9 | C18 | O3 | 0.7° | 0.3° |
| C9 | C18 | C15 | H4 | 178.7° | 179.8° |
| C18 | C9 | O1 | H19 | 178.0° | 0.0° |
| O3 | C18 | C15 | H4 | 0.3° | 0.3° |
| H2 | C11 | C22 | H10 | 46.6° | 178.0° |
| H2 | C11 | C22 | H11 | 165.0° | 56.2° |
| H3 | C13 | C4 | H15 | 0.5° | 0.1° |
| H3 | C13 | C7 | H18 | 2.1° | 0.3° |
| H4 | C15 | C5 | H16 | 5.1° | 0.1° |
| H5 | C17 | C22 | H10 | 77.0° | 80.8° |
| H5 | C17 | C22 | H11 | 164.7° | 41.0° |
| H6 | C17 | C22 | H10 | 41.6° | 160.4° |
| H6 | C17 | C22 | H11 | 76.7° | 77.9° |
| H9 | C20 | C6 | H17 | 1.9° | 0.0° |
| H9 | C20 | C7 | H18 | 2.8° | 0.0° |
| H12 | C23 | H13 | H14 | 120.0° | 120.0° |
