IEA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | sing | 1.52Å | 1.53Å | |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | C26 | sing | 1.53Å | 1.53Å | |
| C1 | C33 | sing | 1.53Å | 1.53Å | |
| N2 | C21 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.35Å | 1.37Å | |
| C3 | O7 | doub | 1.22Å | 1.21Å | |
| C3 | N4 | sing | 1.34Å | 1.39Å | |
| N4 | C5 | sing | 1.35Å | 1.40Å | |
| N4 | C8 | sing | 1.40Å | 1.44Å | |
| C5 | O6 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.76Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| S14 | O19 | doub | 1.42Å | 1.44Å | |
| S14 | O20 | doub | 1.42Å | 1.44Å | |
| S14 | C15 | sing | 1.81Å | 1.85Å | |
| C15 | F18 | sing | 1.40Å | 1.33Å | |
| C15 | F16 | sing | 1.40Å | 1.31Å | |
| C15 | F17 | sing | 1.40Å | 1.33Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | doub | 1.37Å | 1.37Å | Aromatic |
| C22 | C27 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N25 | doub | 1.31Å | 1.32Å | Aromatic |
| N25 | C28 | sing | 1.34Å | 1.37Å | Aromatic |
| C27 | C32 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.42Å | 1.42Å | Aromatic |
| C28 | C29 | sing | 1.41Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.36Å | 1.37Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | H34 | sing | 1.08Å | 1.08Å | |
| C10 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C30 | H46 | sing | 1.08Å | 1.08Å | |
| C31 | H47 | sing | 1.08Å | 1.08Å | |
| C32 | H48 | sing | 1.08Å | 1.08Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| C33 | H50 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | N2 | 101.2° | 103.6° |
| C5 | C1 | C26 | 110.9° | 110.6° |
| C5 | C1 | C33 | 110.0° | 110.6° |
| C1 | C5 | N4 | 107.1° | 105.7° |
| C1 | C5 | O6 | 126.3° | 127.1° |
| N2 | C1 | C26 | 113.4° | 110.6° |
| N2 | C1 | C33 | 108.9° | 110.6° |
| C1 | N2 | C21 | 123.1° | 126.6° |
| C1 | N2 | C3 | 112.3° | 106.6° |
| C26 | C1 | C33 | 111.9° | 110.7° |
| C1 | C26 | H42 | 109.5° | 109.4° |
| C1 | C26 | H43 | 109.5° | 109.5° |
| C1 | C26 | H44 | 109.4° | 109.5° |
| C1 | C33 | H49 | 109.5° | 109.4° |
| C1 | C33 | H51 | 109.5° | 109.5° |
| C1 | C33 | H50 | 109.5° | 109.5° |
| C21 | N2 | C3 | 124.6° | 126.8° |
| N2 | C21 | C22 | 116.0° | 109.5° |
| N2 | C21 | H39 | 107.8° | 109.5° |
| N2 | C21 | H38 | 107.8° | 109.4° |
| N2 | C3 | O7 | 125.7° | 123.7° |
| N2 | C3 | N4 | 108.0° | 112.5° |
| O7 | C3 | N4 | 126.3° | 123.8° |
| C3 | N4 | C5 | 111.3° | 111.6° |
| C3 | N4 | C8 | 123.0° | 124.2° |
| C5 | N4 | C8 | 125.7° | 124.2° |
| N4 | C5 | O6 | 126.5° | 127.1° |
| N4 | C8 | C9 | 119.7° | 120.1° |
| N4 | C8 | C13 | 120.3° | 120.1° |
| C9 | C8 | C13 | 119.8° | 119.9° |
| C8 | C9 | C10 | 120.3° | 119.9° |
| C8 | C9 | H34 | 119.8° | 120.0° |
| C8 | C13 | C12 | 120.1° | 120.0° |
| C8 | C13 | H37 | 119.9° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.1° |
| C10 | C9 | H34 | 119.9° | 120.1° |
| C9 | C10 | H35 | 120.4° | 119.9° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C10 | C11 | S14 | 119.4° | 120.0° |
| C11 | C10 | H35 | 120.4° | 119.9° |
| C12 | C11 | S14 | 119.5° | 119.9° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C11 | C12 | H36 | 120.2° | 120.0° |
| C11 | S14 | O19 | 110.0° | 104.3° |
| C11 | S14 | O20 | 109.4° | 104.3° |
| C11 | S14 | C15 | 107.0° | 104.4° |
| C13 | C12 | H36 | 120.2° | 120.0° |
| C12 | C13 | H37 | 120.0° | 120.0° |
| O19 | S14 | O20 | 119.9° | 121.1° |
| O19 | S14 | C15 | 105.0° | 110.5° |
| O20 | S14 | C15 | 104.6° | 110.5° |
| S14 | C15 | F18 | 110.9° | 109.5° |
| S14 | C15 | F16 | 109.9° | 109.4° |
| S14 | C15 | F17 | 111.1° | 109.5° |
| F18 | C15 | F16 | 108.4° | 109.5° |
| F18 | C15 | F17 | 108.7° | 109.5° |
| F16 | C15 | F17 | 107.8° | 109.5° |
| C21 | C22 | C23 | 122.0° | 120.9° |
| C21 | C22 | C27 | 119.7° | 120.9° |
| C22 | C21 | H39 | 107.8° | 109.5° |
| C22 | C21 | H38 | 107.8° | 109.5° |
| C23 | C22 | C27 | 118.3° | 118.2° |
| C22 | C23 | C24 | 119.7° | 119.9° |
| C22 | C23 | H40 | 120.1° | 120.0° |
| C22 | C27 | C32 | 123.7° | 121.4° |
| C22 | C27 | C28 | 117.7° | 119.0° |
| C23 | C24 | N25 | 124.7° | 121.8° |
| C23 | C24 | H41 | 117.6° | 119.1° |
| C24 | C23 | H40 | 120.1° | 120.1° |
| C24 | N25 | C28 | 116.7° | 121.3° |
| N25 | C24 | H41 | 117.6° | 119.1° |
| N25 | C28 | C27 | 122.8° | 119.9° |
| N25 | C28 | C29 | 118.3° | 121.1° |
| C32 | C27 | C28 | 118.6° | 119.6° |
| C27 | C32 | C31 | 120.8° | 119.6° |
| C27 | C32 | H48 | 119.6° | 120.2° |
| C27 | C28 | C29 | 118.9° | 119.1° |
| C28 | C29 | C30 | 120.3° | 119.8° |
| C28 | C29 | H45 | 119.8° | 120.1° |
| C29 | C30 | C31 | 120.7° | 121.0° |
| C29 | C30 | H46 | 119.7° | 119.5° |
| C30 | C29 | H45 | 119.8° | 120.1° |
| C30 | C31 | C32 | 120.6° | 120.9° |
| C31 | C30 | H46 | 119.6° | 119.5° |
| C30 | C31 | H47 | 119.7° | 119.6° |
| C32 | C31 | H47 | 119.7° | 119.5° |
| C31 | C32 | H48 | 119.6° | 120.2° |
| H39 | C21 | H38 | 109.5° | 109.5° |
| H49 | C33 | H51 | 109.5° | 109.5° |
| H49 | C33 | H50 | 109.4° | 109.5° |
| H51 | C33 | H50 | 109.5° | 109.4° |
| H42 | C26 | H43 | 109.4° | 109.5° |
| H42 | C26 | H44 | 109.5° | 109.5° |
| H43 | C26 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | N2 | C26 | 118.8° | 118.5° |
| C5 | C1 | N2 | C33 | 115.9° | 118.5° |
| C5 | C1 | C26 | C33 | 123.3° | 122.9° |
| C5 | C1 | N2 | C21 | 178.6° | 179.9° |
| C5 | C1 | N2 | C3 | 1.2° | 0.0° |
| C1 | C5 | N4 | C3 | 0.1° | 0.0° |
| C1 | C5 | N4 | O6 | 179.6° | 180.0° |
| C1 | C5 | N4 | C8 | 178.5° | 179.9° |
| C5 | C1 | C33 | H49 | 180.0° | 61.5° |
| C5 | C1 | C33 | H51 | 60.0° | 178.5° |
| C5 | C1 | C33 | H50 | 60.0° | 58.5° |
| C5 | C1 | C26 | H42 | 180.0° | 59.2° |
| C5 | C1 | C26 | H43 | 60.0° | 179.2° |
| C5 | C1 | C26 | H44 | 60.0° | 60.8° |
| N2 | C1 | C26 | C33 | 123.6° | 122.9° |
| C1 | N2 | C21 | C3 | 179.8° | 179.9° |
| C1 | N2 | C3 | O7 | 177.6° | 180.0° |
| C1 | N2 | C3 | N4 | 1.3° | 0.0° |
| N2 | C1 | C5 | N4 | 0.6° | 0.0° |
| N2 | C1 | C5 | O6 | 179.8° | 180.0° |
| C1 | N2 | C21 | C22 | 102.6° | 95.8° |
| C1 | N2 | C21 | H39 | 136.5° | 24.2° |
| C1 | N2 | C21 | H38 | 18.4° | 144.2° |
| N2 | C1 | C33 | H49 | 69.9° | 175.6° |
| N2 | C1 | C33 | H51 | 50.1° | 64.4° |
| N2 | C1 | C33 | H50 | 170.1° | 55.6° |
| N2 | C1 | C26 | H42 | 66.9° | 54.9° |
| N2 | C1 | C26 | H43 | 173.1° | 65.0° |
| N2 | C1 | C26 | H44 | 53.1° | 175.0° |
| C26 | C1 | N2 | C21 | 59.8° | 61.5° |
| C26 | C1 | N2 | C3 | 120.0° | 118.5° |
| C26 | C1 | C5 | N4 | 121.2° | 118.5° |
| C26 | C1 | C5 | O6 | 59.2° | 61.4° |
| C26 | C1 | C33 | H49 | 56.2° | 61.4° |
| C26 | C1 | C33 | H51 | 176.2° | 58.5° |
| C26 | C1 | C33 | H50 | 63.8° | 178.5° |
| C1 | C26 | H42 | H43 | 120.0° | 120.0° |
| C1 | C26 | H42 | H44 | 120.0° | 120.0° |
| C1 | C26 | H43 | H44 | 120.0° | 120.0° |
| C33 | C1 | N2 | C21 | 65.5° | 61.5° |
| C33 | C1 | N2 | C3 | 114.8° | 118.5° |
| C33 | C1 | C5 | N4 | 114.5° | 118.5° |
| C33 | C1 | C5 | O6 | 65.1° | 61.5° |
| C1 | C33 | H49 | H51 | 120.0° | 120.0° |
| C1 | C33 | H49 | H50 | 120.0° | 120.1° |
| C1 | C33 | H51 | H50 | 120.0° | 120.0° |
| C33 | C1 | C26 | H42 | 56.7° | 177.9° |
| C33 | C1 | C26 | H43 | 63.3° | 57.9° |
| C33 | C1 | C26 | H44 | 176.7° | 62.1° |
| C21 | N2 | C3 | O7 | 2.6° | 0.1° |
| C21 | N2 | C3 | N4 | 178.5° | 179.9° |
| N2 | C21 | C22 | H39 | 120.9° | 120.0° |
| N2 | C21 | C22 | H38 | 121.0° | 119.9° |
| N2 | C21 | C22 | C23 | 8.0° | 5.4° |
| N2 | C21 | C22 | C27 | 172.9° | 174.3° |
| N2 | C21 | H39 | H38 | 117.1° | 120.0° |
| N2 | C3 | O7 | N4 | 178.7° | 180.0° |
| N2 | C3 | N4 | C5 | 0.9° | 0.0° |
| N2 | C3 | N4 | C8 | 179.3° | 179.9° |
| C3 | N2 | C21 | C22 | 77.2° | 84.2° |
| C3 | N2 | C21 | H39 | 43.7° | 155.8° |
| C3 | N2 | C21 | H38 | 161.9° | 35.7° |
| O7 | C3 | N4 | C5 | 178.0° | 180.0° |
| O7 | C3 | N4 | C8 | 0.3° | 0.1° |
| C3 | N4 | C5 | C8 | 178.3° | 179.9° |
| C3 | N4 | C5 | O6 | 179.4° | 180.0° |
| C3 | N4 | C8 | C9 | 42.7° | 5.8° |
| C3 | N4 | C8 | C13 | 133.5° | 174.4° |
| C5 | N4 | C8 | C9 | 139.1° | 174.1° |
| C5 | N4 | C8 | C13 | 44.6° | 5.7° |
| C8 | N4 | C5 | O6 | 1.1° | 0.0° |
| N4 | C8 | C9 | C13 | 176.3° | 179.8° |
| N4 | C8 | C9 | C10 | 178.4° | 179.7° |
| N4 | C8 | C13 | C12 | 178.9° | 179.8° |
| N4 | C8 | C9 | H34 | 1.6° | 0.3° |
| N4 | C8 | C13 | H37 | 1.1° | 0.2° |
| C8 | C9 | C10 | H34 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C13 | C12 | 2.6° | 0.0° |
| C8 | C9 | C10 | H35 | 179.8° | 180.0° |
| C9 | C8 | C13 | H37 | 177.4° | 180.0° |
| C13 | C8 | C9 | C10 | 2.1° | 0.0° |
| C8 | C13 | C12 | C11 | 1.2° | 0.0° |
| C8 | C13 | C12 | H37 | 180.0° | 180.0° |
| C13 | C8 | C9 | H34 | 177.9° | 179.9° |
| C8 | C13 | C12 | H36 | 178.8° | 180.0° |
| C9 | C10 | C11 | H35 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C9 | C10 | C11 | S14 | 177.4° | 179.9° |
| C10 | C11 | C12 | S14 | 176.1° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | S14 | O19 | 38.5° | 153.9° |
| C10 | C11 | S14 | O20 | 172.2° | 26.0° |
| C10 | C11 | S14 | C15 | 75.0° | 90.0° |
| C11 | C10 | C9 | H34 | 179.8° | 179.9° |
| C10 | C11 | C12 | H36 | 179.2° | 180.0° |
| C11 | C12 | C13 | H36 | 180.0° | 180.0° |
| C12 | C11 | S14 | O19 | 145.3° | 26.0° |
| C12 | C11 | S14 | O20 | 11.6° | 153.9° |
| C12 | C11 | S14 | C15 | 101.2° | 90.1° |
| C12 | C11 | C10 | H35 | 178.7° | 180.0° |
| C11 | C12 | C13 | H37 | 178.8° | 180.0° |
| S14 | C11 | C12 | C13 | 176.9° | 179.9° |
| C11 | S14 | O19 | O20 | 128.2° | 116.8° |
| C11 | S14 | O19 | C15 | 114.8° | 111.7° |
| C11 | S14 | O20 | C15 | 114.3° | 111.7° |
| C11 | S14 | C15 | F18 | 176.0° | 60.0° |
| C11 | S14 | C15 | F16 | 56.2° | 180.0° |
| C11 | S14 | C15 | F17 | 63.1° | 60.0° |
| S14 | C11 | C10 | H35 | 2.6° | 0.1° |
| S14 | C11 | C12 | H36 | 3.1° | 0.1° |
| O19 | S14 | O20 | C15 | 117.3° | 131.5° |
| O19 | S14 | C15 | F18 | 67.2° | 51.6° |
| O19 | S14 | C15 | F16 | 173.1° | 68.4° |
| O19 | S14 | C15 | F17 | 53.8° | 171.6° |
| O20 | S14 | C15 | F18 | 59.9° | 171.6° |
| O20 | S14 | C15 | F16 | 59.8° | 68.4° |
| O20 | S14 | C15 | F17 | 179.1° | 51.6° |
| S14 | C15 | F18 | F16 | 120.7° | 120.0° |
| S14 | C15 | F18 | F17 | 122.4° | 120.0° |
| S14 | C15 | F16 | F17 | 121.3° | 120.0° |
| F18 | C15 | F16 | F17 | 117.5° | 120.0° |
| C21 | C22 | C23 | C27 | 179.1° | 179.7° |
| C21 | C22 | C23 | C24 | 178.2° | 180.0° |
| C21 | C22 | C27 | C32 | 0.1° | 0.1° |
| C21 | C22 | C27 | C28 | 178.9° | 180.0° |
| C22 | C21 | H39 | H38 | 117.0° | 120.0° |
| C21 | C22 | C23 | H40 | 1.8° | 0.0° |
| C22 | C23 | C24 | H40 | 180.0° | 180.0° |
| C22 | C23 | C24 | N25 | 0.8° | 0.0° |
| C23 | C22 | C27 | C32 | 179.3° | 179.8° |
| C23 | C22 | C27 | C28 | 0.2° | 0.3° |
| C23 | C22 | C21 | H39 | 113.0° | 125.5° |
| C23 | C22 | C21 | H38 | 128.9° | 114.5° |
| C22 | C23 | C24 | H41 | 179.2° | 179.7° |
| C27 | C22 | C23 | C24 | 0.9° | 0.2° |
| C22 | C27 | C28 | N25 | 0.7° | 0.0° |
| C22 | C27 | C32 | C28 | 179.0° | 179.9° |
| C22 | C27 | C28 | C29 | 179.5° | 179.7° |
| C22 | C27 | C32 | C31 | 179.4° | 180.0° |
| C27 | C22 | C21 | H39 | 66.1° | 54.3° |
| C27 | C22 | C21 | H38 | 52.0° | 65.8° |
| C22 | C27 | C32 | H48 | 0.6° | 0.0° |
| C27 | C22 | C23 | H40 | 179.1° | 179.7° |
| C23 | C24 | N25 | H41 | 180.0° | 179.7° |
| C23 | C24 | N25 | C28 | 0.1° | 0.3° |
| C24 | N25 | C28 | C27 | 0.9° | 0.2° |
| C24 | N25 | C28 | C29 | 179.7° | 180.0° |
| N25 | C24 | C23 | H40 | 179.2° | 180.0° |
| N25 | C28 | C27 | C32 | 178.4° | 180.0° |
| N25 | C28 | C27 | C29 | 178.8° | 179.8° |
| N25 | C28 | C29 | C30 | 178.7° | 180.0° |
| C28 | N25 | C24 | H41 | 179.9° | 180.0° |
| N25 | C28 | C29 | H45 | 1.3° | 0.0° |
| C32 | C27 | C28 | C29 | 0.4° | 0.2° |
| C27 | C32 | C31 | C30 | 0.0° | 0.2° |
| C27 | C32 | C31 | H48 | 180.0° | 180.0° |
| C27 | C32 | C31 | H47 | 180.0° | 179.7° |
| C27 | C28 | C29 | C30 | 0.2° | 0.2° |
| C28 | C27 | C32 | C31 | 0.3° | 0.0° |
| C28 | C27 | C32 | H48 | 179.7° | 179.9° |
| C27 | C28 | C29 | H45 | 179.8° | 179.8° |
| C28 | C29 | C30 | H45 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.1° |
| C28 | C29 | C30 | H46 | 179.9° | 179.7° |
| C29 | C30 | C31 | H46 | 180.0° | 179.8° |
| C29 | C30 | C31 | C32 | 0.2° | 0.2° |
| C29 | C30 | C31 | H47 | 179.8° | 179.8° |
| C30 | C31 | C32 | H47 | 180.0° | 179.9° |
| C30 | C31 | C32 | H48 | 179.9° | 179.8° |
| C31 | C30 | C29 | H45 | 179.9° | 179.9° |
| C32 | C31 | C30 | H46 | 179.9° | 180.0° |
| H34 | C9 | C10 | H35 | 0.2° | 0.0° |
| H36 | C12 | C13 | H37 | 1.2° | 0.0° |
| H41 | C24 | C23 | H40 | 0.7° | 0.3° |
| H46 | C30 | C31 | H47 | 0.2° | 0.0° |
| H46 | C30 | C29 | H45 | 0.1° | 0.3° |
| H47 | C31 | C32 | H48 | 0.1° | 0.3° |
| H49 | C33 | H51 | H50 | 120.0° | 120.0° |
| H42 | C26 | H43 | H44 | 120.0° | 120.1° |
