A1ELW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.55Å | 1.53Å | |
| C30 | N11 | sing | 1.47Å | 1.47Å | |
| C29 | C28 | sing | 1.55Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| N11 | C10 | sing | 1.35Å | 1.35Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| C28 | C12 | sing | 1.54Å | 1.53Å | |
| C10 | O31 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.51Å | 1.47Å | |
| N14 | C13 | doub | 1.29Å | 1.29Å | Aromatic |
| N14 | N15 | sing | 1.26Å | 1.40Å | Aromatic |
| C13 | S27 | sing | 1.71Å | 1.75Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.30Å | Aromatic |
| S27 | C16 | sing | 1.76Å | 1.73Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.47Å | |
| C17 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| F23 | C21 | sing | 1.40Å | 1.33Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | F24 | sing | 1.40Å | 1.33Å | |
| C21 | F22 | sing | 1.40Å | 1.33Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | N11 | 103.7° | 104.8° |
| C30 | C29 | C28 | 105.1° | 101.6° |
| C30 | C29 | H13 | 110.6° | 111.0° |
| C30 | C29 | H14 | 110.6° | 111.0° |
| C29 | C30 | H15 | 110.9° | 110.4° |
| C29 | C30 | H16 | 110.9° | 110.4° |
| C30 | N11 | C10 | 125.2° | 125.7° |
| C30 | N11 | C12 | 111.9° | 108.7° |
| N11 | C30 | H15 | 110.9° | 110.4° |
| N11 | C30 | H16 | 110.9° | 110.4° |
| C29 | C28 | C12 | 102.8° | 103.0° |
| C29 | C28 | H7 | 111.1° | 110.7° |
| C29 | C28 | H8 | 111.1° | 110.9° |
| C28 | C29 | H13 | 110.6° | 111.0° |
| C28 | C29 | H14 | 110.6° | 111.0° |
| C8 | C9 | C10 | 112.1° | 109.5° |
| C9 | C8 | H1 | 109.5° | 109.4° |
| C9 | C8 | H2 | 109.4° | 109.5° |
| C9 | C8 | H3 | 109.5° | 109.5° |
| C8 | C9 | H4 | 108.8° | 109.4° |
| C8 | C9 | H5 | 108.8° | 109.5° |
| C9 | C10 | N11 | 117.8° | 120.0° |
| C9 | C10 | O31 | 121.0° | 120.0° |
| C10 | C9 | H4 | 108.8° | 109.5° |
| C10 | C9 | H5 | 108.8° | 109.5° |
| C10 | N11 | C12 | 122.9° | 125.6° |
| N11 | C10 | O31 | 121.2° | 120.0° |
| N11 | C12 | C28 | 102.4° | 107.2° |
| N11 | C12 | C13 | 113.4° | 109.9° |
| N11 | C12 | H9 | 110.5° | 110.0° |
| C28 | C12 | C13 | 110.1° | 109.9° |
| C12 | C28 | H7 | 111.1° | 110.7° |
| C12 | C28 | H8 | 111.1° | 110.7° |
| C28 | C12 | H9 | 109.7° | 109.9° |
| C12 | C13 | N14 | 123.6° | 125.6° |
| C12 | C13 | S27 | 122.9° | 125.5° |
| C13 | C12 | H9 | 110.5° | 109.9° |
| C13 | N14 | N15 | 112.9° | 118.0° |
| N14 | C13 | S27 | 113.4° | 108.9° |
| N14 | N15 | C16 | 112.7° | 116.2° |
| C13 | S27 | C16 | 87.4° | 89.4° |
| N15 | C16 | S27 | 113.5° | 107.6° |
| N15 | C16 | C17 | 123.9° | 126.2° |
| S27 | C16 | C17 | 122.5° | 126.2° |
| C16 | C17 | C26 | 120.5° | 120.1° |
| C16 | C17 | C18 | 121.0° | 120.1° |
| C26 | C17 | C18 | 118.5° | 119.8° |
| C17 | C26 | C25 | 120.7° | 119.8° |
| C17 | C26 | H6 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.6° | 119.8° |
| C17 | C18 | H10 | 119.7° | 120.1° |
| C26 | C25 | C20 | 120.9° | 120.1° |
| C25 | C26 | H6 | 119.7° | 120.1° |
| C26 | C25 | H12 | 119.5° | 119.9° |
| C18 | C19 | C20 | 120.8° | 120.1° |
| C19 | C18 | H10 | 119.7° | 120.1° |
| C18 | C19 | H11 | 119.6° | 119.9° |
| C25 | C20 | C19 | 118.5° | 120.3° |
| C25 | C20 | C21 | 120.7° | 119.9° |
| C20 | C25 | H12 | 119.6° | 120.0° |
| C19 | C20 | C21 | 120.8° | 119.8° |
| C20 | C19 | H11 | 119.6° | 120.0° |
| F23 | C21 | C20 | 112.7° | 109.5° |
| F23 | C21 | F24 | 106.4° | 109.5° |
| F23 | C21 | F22 | 105.9° | 109.4° |
| C20 | C21 | F24 | 112.6° | 109.5° |
| C20 | C21 | F22 | 112.7° | 109.4° |
| F24 | C21 | F22 | 106.0° | 109.5° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.4° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.4° | 109.5° |
| H7 | C28 | H8 | 109.5° | 110.6° |
| H13 | C29 | H14 | 109.4° | 110.9° |
| H15 | C30 | H16 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | N11 | H15 | 119.1° | 118.8° |
| C29 | C30 | N11 | H16 | 119.1° | 118.8° |
| C30 | C29 | C28 | H13 | 119.3° | 118.1° |
| C30 | C29 | C28 | H14 | 119.3° | 118.1° |
| C29 | C30 | N11 | C10 | 176.7° | 155.9° |
| C29 | C30 | N11 | C12 | 2.6° | 24.1° |
| C30 | C29 | C28 | C12 | 35.5° | 35.5° |
| C30 | C29 | C28 | H7 | 154.5° | 153.9° |
| C30 | C29 | C28 | H8 | 83.4° | 82.9° |
| C30 | C29 | H13 | H14 | 122.0° | 123.9° |
| C29 | C30 | H15 | H16 | 122.7° | 122.3° |
| N11 | C30 | C29 | C28 | 20.8° | 37.0° |
| C30 | N11 | C10 | C9 | 0.5° | 0.0° |
| C30 | N11 | C10 | C12 | 179.2° | 180.0° |
| C30 | N11 | C12 | C28 | 24.5° | 1.0° |
| C30 | N11 | C10 | O31 | 179.3° | 180.0° |
| C30 | N11 | C12 | C13 | 94.0° | 118.3° |
| C30 | N11 | C12 | H9 | 141.3° | 120.5° |
| N11 | C30 | C29 | H13 | 98.6° | 81.1° |
| N11 | C30 | C29 | H14 | 140.1° | 155.1° |
| N11 | C30 | H15 | H16 | 122.7° | 122.3° |
| C29 | C28 | C12 | N11 | 36.1° | 22.2° |
| C29 | C28 | C12 | H7 | 118.9° | 118.4° |
| C29 | C28 | C12 | H8 | 118.9° | 118.6° |
| C29 | C28 | C12 | C13 | 84.7° | 141.6° |
| C29 | C28 | H7 | H8 | 123.1° | 123.3° |
| C29 | C28 | C12 | H9 | 153.5° | 97.4° |
| C28 | C29 | H13 | H14 | 122.0° | 123.8° |
| C28 | C29 | C30 | H15 | 98.3° | 155.8° |
| C28 | C29 | C30 | H16 | 139.9° | 81.8° |
| C8 | C9 | C10 | H4 | 120.4° | 120.0° |
| C8 | C9 | C10 | H5 | 120.4° | 120.0° |
| C8 | C9 | C10 | N11 | 172.7° | 180.0° |
| C8 | C9 | C10 | O31 | 7.6° | 0.0° |
| C9 | C8 | H1 | H2 | 120.0° | 120.0° |
| C9 | C8 | H1 | H3 | 120.0° | 120.0° |
| C9 | C8 | H2 | H3 | 120.0° | 120.0° |
| C8 | C9 | H4 | H5 | 118.8° | 120.0° |
| C9 | C10 | N11 | O31 | 179.7° | 180.0° |
| C9 | C10 | N11 | C12 | 178.7° | 180.0° |
| C10 | C9 | C8 | H1 | 180.0° | 60.0° |
| C10 | C9 | C8 | H2 | 60.0° | 180.0° |
| C10 | C9 | C8 | H3 | 60.0° | 59.9° |
| C10 | C9 | H4 | H5 | 118.8° | 120.1° |
| C10 | N11 | C12 | C28 | 154.8° | 179.0° |
| C10 | N11 | C12 | C13 | 86.6° | 61.6° |
| N11 | C10 | C9 | H4 | 66.9° | 60.0° |
| N11 | C10 | C9 | H5 | 52.3° | 60.0° |
| C10 | N11 | C12 | H9 | 38.1° | 59.5° |
| C10 | N11 | C30 | H15 | 57.6° | 37.1° |
| C10 | N11 | C30 | H16 | 64.2° | 85.3° |
| N11 | C12 | C28 | C13 | 120.9° | 119.4° |
| N11 | C12 | C28 | H9 | 117.4° | 119.6° |
| C12 | N11 | C10 | O31 | 1.5° | 0.0° |
| N11 | C12 | C13 | H9 | 124.7° | 121.2° |
| N11 | C12 | C13 | N14 | 17.3° | 44.5° |
| N11 | C12 | C13 | S27 | 160.7° | 135.8° |
| N11 | C12 | C28 | H7 | 155.0° | 140.6° |
| N11 | C12 | C28 | H8 | 82.8° | 96.4° |
| C12 | N11 | C30 | H15 | 121.7° | 142.9° |
| C12 | N11 | C30 | H16 | 116.5° | 94.7° |
| C28 | C12 | C13 | H9 | 121.3° | 121.1° |
| C28 | C12 | C13 | N14 | 131.3° | 73.2° |
| C28 | C12 | C13 | S27 | 46.7° | 106.5° |
| C12 | C28 | H7 | H8 | 123.1° | 123.1° |
| C12 | C28 | C29 | H13 | 83.8° | 82.6° |
| C12 | C28 | C29 | H14 | 154.9° | 153.6° |
| O31 | C10 | C9 | H4 | 112.8° | 120.0° |
| O31 | C10 | C9 | H5 | 128.0° | 120.0° |
| C12 | C13 | N14 | S27 | 178.2° | 179.7° |
| C12 | C13 | N14 | N15 | 178.3° | 179.8° |
| C12 | C13 | S27 | C16 | 178.3° | 179.7° |
| C13 | C12 | C28 | H7 | 34.2° | 100.0° |
| C13 | C12 | C28 | H8 | 156.3° | 23.0° |
| C13 | N14 | N15 | C16 | 0.1° | 0.0° |
| N14 | C13 | S27 | C16 | 0.1° | 0.0° |
| N14 | C13 | C12 | H9 | 107.4° | 165.7° |
| N15 | N14 | C13 | S27 | 0.0° | 0.0° |
| N14 | N15 | C16 | S27 | 0.1° | 0.0° |
| N14 | N15 | C16 | C17 | 179.3° | 179.9° |
| C13 | S27 | C16 | N15 | 0.1° | 0.0° |
| C13 | S27 | C16 | C17 | 179.4° | 179.9° |
| S27 | C13 | C12 | H9 | 74.5° | 14.6° |
| N15 | C16 | S27 | C17 | 179.5° | 179.9° |
| N15 | C16 | C17 | C26 | 164.3° | 0.1° |
| N15 | C16 | C17 | C18 | 17.8° | 179.7° |
| S27 | C16 | C17 | C26 | 16.3° | 180.0° |
| S27 | C16 | C17 | C18 | 161.6° | 0.2° |
| C16 | C17 | C26 | C18 | 178.0° | 179.8° |
| C16 | C17 | C26 | C25 | 177.8° | 179.8° |
| C16 | C17 | C18 | C19 | 177.8° | 179.7° |
| C16 | C17 | C26 | H6 | 2.2° | 0.2° |
| C16 | C17 | C18 | H10 | 2.2° | 0.2° |
| C17 | C26 | C25 | H6 | 180.0° | 179.9° |
| C26 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C26 | C25 | C20 | 0.2° | 0.0° |
| C26 | C17 | C18 | H10 | 179.8° | 180.0° |
| C17 | C26 | C25 | H12 | 179.8° | 179.9° |
| C18 | C17 | C26 | C25 | 0.2° | 0.1° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C26 | H6 | 179.8° | 180.0° |
| C17 | C18 | C19 | H11 | 179.9° | 180.0° |
| C26 | C25 | C20 | H12 | 180.0° | 180.0° |
| C26 | C25 | C20 | C19 | 0.1° | 0.0° |
| C26 | C25 | C20 | C21 | 179.1° | 180.0° |
| C18 | C19 | C20 | C25 | 0.1° | 0.0° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.1° | 180.0° |
| C25 | C20 | C19 | C21 | 179.0° | 180.0° |
| C25 | C20 | C21 | F23 | 65.9° | 149.9° |
| C25 | C20 | C21 | F24 | 173.7° | 90.0° |
| C25 | C20 | C21 | F22 | 53.8° | 30.0° |
| C20 | C25 | C26 | H6 | 179.8° | 180.0° |
| C25 | C20 | C19 | H11 | 179.9° | 180.0° |
| C19 | C20 | C21 | F23 | 115.1° | 30.1° |
| C19 | C20 | C21 | F24 | 5.3° | 90.0° |
| C19 | C20 | C21 | F22 | 125.2° | 150.0° |
| C20 | C19 | C18 | H10 | 179.9° | 180.0° |
| C19 | C20 | C25 | H12 | 179.9° | 179.9° |
| F23 | C21 | C20 | F24 | 120.4° | 120.1° |
| F23 | C21 | C20 | F22 | 119.8° | 119.9° |
| F23 | C21 | F24 | F22 | 112.4° | 120.0° |
| C20 | C21 | F24 | F22 | 123.7° | 119.9° |
| C21 | C20 | C19 | H11 | 0.9° | 0.1° |
| C21 | C20 | C25 | H12 | 0.9° | 0.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.0° |
| H1 | C8 | C9 | H4 | 59.6° | 180.0° |
| H1 | C8 | C9 | H5 | 59.6° | 60.0° |
| H2 | C8 | C9 | H4 | 60.4° | 60.0° |
| H2 | C8 | C9 | H5 | 179.6° | 60.0° |
| H3 | C8 | C9 | H4 | 179.6° | 60.0° |
| H3 | C8 | C9 | H5 | 60.4° | 180.0° |
| H6 | C26 | C25 | H12 | 0.2° | 0.0° |
| H7 | C28 | C12 | H9 | 87.6° | 21.0° |
| H7 | C28 | C29 | H13 | 35.1° | 35.8° |
| H7 | C28 | C29 | H14 | 86.2° | 88.0° |
| H8 | C28 | C12 | H9 | 34.6° | 144.1° |
| H8 | C28 | C29 | H13 | 157.3° | 159.0° |
| H8 | C28 | C29 | H14 | 35.9° | 35.2° |
| H10 | C18 | C19 | H11 | 0.1° | 0.0° |
| H13 | C29 | C30 | H15 | 142.4° | 37.8° |
| H13 | C29 | C30 | H16 | 20.5° | 160.1° |
| H14 | C29 | C30 | H15 | 21.0° | 86.1° |
| H14 | C29 | C30 | H16 | 100.8° | 36.2° |
