IUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C22 | sing | 1.43Å | 1.43Å | |
| C7 | N10 | sing | 1.48Å | 1.48Å | |
| C7 | C25 | sing | 1.51Å | 1.49Å | |
| N8 | C9 | sing | 1.34Å | 1.35Å | |
| N8 | C11 | sing | 1.40Å | 1.43Å | |
| N8 | C24 | sing | 1.37Å | 1.39Å | |
| C9 | N10 | sing | 1.35Å | 1.34Å | |
| C9 | O21 | doub | 1.22Å | 1.21Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | F18 | sing | 1.40Å | 1.39Å | |
| C17 | F19 | sing | 1.40Å | 1.40Å | |
| C17 | F20 | sing | 1.40Å | 1.37Å | |
| C22 | N23 | trip | 1.14Å | 1.13Å | |
| C24 | C25 | doub | 1.35Å | 1.37Å | |
| C24 | C29 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | sing | 1.41Å | 1.40Å | |
| C26 | N27 | sing | 1.35Å | 1.33Å | |
| C26 | O30 | doub | 1.22Å | 1.21Å | |
| N27 | N28 | sing | 1.36Å | 1.37Å | |
| N28 | C29 | sing | 1.47Å | 1.47Å | |
| N28 | C31 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 119.9° |
| C1 | C2 | C3 | 120.1° | 120.2° |
| C2 | C1 | H1 | 120.6° | 120.1° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C1 | C6 | C5 | 120.5° | 119.7° |
| C1 | C6 | C22 | 121.2° | 120.2° |
| C6 | C1 | H1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.3° |
| C2 | C3 | C7 | 120.6° | 119.8° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C4 | C3 | C7 | 119.1° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.2° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C3 | C7 | N10 | 103.2° | 108.1° |
| C3 | C7 | C25 | 111.2° | 108.0° |
| C3 | C7 | H7 | 109.0° | 107.9° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C5 | C4 | H4 | 119.7° | 119.9° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | C22 | 118.2° | 120.2° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C6 | C22 | N23 | 175.2° | 180.0° |
| N10 | C7 | C25 | 114.5° | 116.6° |
| C7 | N10 | C9 | 119.2° | 118.3° |
| N10 | C7 | H7 | 109.4° | 108.0° |
| C7 | N10 | HN10 | 120.4° | 120.8° |
| C7 | C25 | C24 | 119.0° | 118.6° |
| C7 | C25 | C26 | 118.7° | 121.9° |
| C25 | C7 | H7 | 109.3° | 108.0° |
| C9 | N8 | C11 | 117.6° | 118.2° |
| C9 | N8 | C24 | 120.1° | 123.5° |
| N8 | C9 | N10 | 123.6° | 122.5° |
| N8 | C9 | O21 | 118.5° | 118.8° |
| C11 | N8 | C24 | 122.2° | 118.3° |
| N8 | C11 | C12 | 125.4° | 120.0° |
| N8 | C11 | C16 | 116.7° | 120.1° |
| N8 | C24 | C25 | 121.6° | 120.5° |
| N8 | C24 | C29 | 119.9° | 120.8° |
| N10 | C9 | O21 | 117.9° | 118.7° |
| C9 | N10 | HN10 | 120.4° | 121.0° |
| C12 | C11 | C16 | 117.9° | 119.9° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C11 | C16 | C15 | 121.6° | 119.9° |
| C11 | C16 | H16 | 119.2° | 120.1° |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C13 | C12 | H12 | 119.6° | 120.1° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | C16 | 119.0° | 120.0° |
| C14 | C15 | C17 | 119.3° | 120.0° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C16 | C15 | C17 | 121.7° | 120.0° |
| C15 | C16 | H16 | 119.2° | 120.0° |
| C15 | C17 | F18 | 112.8° | 109.5° |
| C15 | C17 | F19 | 108.9° | 109.5° |
| C15 | C17 | F20 | 112.8° | 109.5° |
| F18 | C17 | F19 | 108.9° | 109.5° |
| F18 | C17 | F20 | 107.3° | 109.4° |
| F19 | C17 | F20 | 105.9° | 109.5° |
| C25 | C24 | C29 | 118.5° | 118.7° |
| C24 | C25 | C26 | 122.3° | 119.5° |
| C24 | C29 | N28 | 113.4° | 109.8° |
| C24 | C29 | H29 | 108.5° | 109.4° |
| C24 | C29 | H29A | 108.5° | 109.4° |
| C25 | C26 | N27 | 119.6° | 119.3° |
| C25 | C26 | O30 | 120.8° | 120.4° |
| N27 | C26 | O30 | 119.6° | 120.3° |
| C26 | N27 | N28 | 122.6° | 121.1° |
| C26 | N27 | HN27 | 118.7° | 119.5° |
| N27 | N28 | C29 | 118.6° | 112.8° |
| N27 | N28 | C31 | 107.3° | 111.0° |
| N28 | N27 | HN27 | 118.7° | 119.5° |
| C29 | N28 | C31 | 109.4° | 111.0° |
| N28 | C29 | H29 | 108.5° | 109.4° |
| N28 | C29 | H29A | 108.5° | 109.5° |
| N28 | C31 | H31 | 109.5° | 109.5° |
| N28 | C31 | H31A | 109.5° | 109.4° |
| N28 | C31 | H31B | 109.5° | 109.4° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.5° | 109.5° |
| H31A | C31 | H31B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C7 | 177.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | C22 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C1 | C6 | C5 | C22 | 178.6° | 179.9° |
| C1 | C6 | C22 | N23 | 151.0° | 139.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C2 | C3 | C4 | C7 | 177.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C7 | N10 | 110.1° | 140.0° |
| C2 | C3 | C7 | C25 | 126.7° | 93.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C7 | H7 | 6.2° | 23.4° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C7 | N10 | 67.4° | 40.0° |
| C4 | C3 | C7 | C25 | 55.8° | 86.9° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C7 | H7 | 176.4° | 156.6° |
| C7 | C3 | C4 | C5 | 177.4° | 180.0° |
| C3 | C7 | N10 | C25 | 121.1° | 121.8° |
| C3 | C7 | N10 | H7 | 115.9° | 116.5° |
| C3 | C7 | C25 | H7 | 120.4° | 116.5° |
| C3 | C7 | N10 | C9 | 104.9° | 121.7° |
| C3 | C7 | C25 | C24 | 104.2° | 122.8° |
| C3 | C7 | C25 | C26 | 75.6° | 57.7° |
| C7 | C3 | C2 | H2 | 2.4° | 0.0° |
| C7 | C3 | C4 | H4 | 2.6° | 0.0° |
| C3 | C7 | N10 | HN10 | 75.1° | 58.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C22 | 179.4° | 180.0° |
| C5 | C6 | C22 | N23 | 27.7° | 40.1° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| C22 | C6 | C1 | H1 | 0.9° | 0.2° |
| C22 | C6 | C5 | H5 | 0.6° | 0.1° |
| N10 | C7 | C25 | H7 | 123.1° | 121.7° |
| C7 | N10 | C9 | N8 | 8.6° | 0.5° |
| C7 | N10 | C9 | HN10 | 180.0° | 179.9° |
| C7 | N10 | C9 | O21 | 171.5° | 179.5° |
| N10 | C7 | C25 | C24 | 12.4° | 1.0° |
| N10 | C7 | C25 | C26 | 167.8° | 179.6° |
| C7 | C25 | C24 | N8 | 0.9° | 1.6° |
| C25 | C7 | N10 | C9 | 16.2° | 0.0° |
| C7 | C25 | C24 | C26 | 179.8° | 179.5° |
| C7 | C25 | C24 | C29 | 179.7° | 177.5° |
| C7 | C25 | C26 | N27 | 175.3° | 169.3° |
| C7 | C25 | C26 | O30 | 4.6° | 10.7° |
| C25 | C7 | N10 | HN10 | 163.8° | 180.0° |
| C9 | N8 | C11 | C24 | 179.7° | 180.0° |
| N8 | C9 | N10 | O21 | 179.9° | 180.0° |
| C9 | N8 | C11 | C12 | 84.0° | 91.4° |
| C9 | N8 | C11 | C16 | 96.0° | 88.3° |
| C9 | N8 | C24 | C25 | 7.9° | 1.2° |
| C9 | N8 | C24 | C29 | 171.5° | 177.9° |
| N8 | C9 | N10 | HN10 | 171.4° | 179.6° |
| C11 | N8 | C9 | N10 | 175.8° | 179.9° |
| C11 | N8 | C9 | O21 | 4.3° | 0.1° |
| N8 | C11 | C12 | C16 | 180.0° | 179.7° |
| N8 | C11 | C12 | C13 | 179.7° | 180.0° |
| N8 | C11 | C16 | C15 | 179.7° | 179.7° |
| C11 | N8 | C24 | C25 | 171.8° | 178.8° |
| C11 | N8 | C24 | C29 | 8.8° | 2.1° |
| N8 | C11 | C12 | H12 | 0.3° | 0.0° |
| N8 | C11 | C16 | H16 | 0.3° | 0.0° |
| C24 | N8 | C9 | N10 | 3.9° | 0.1° |
| C24 | N8 | C9 | O21 | 176.0° | 179.9° |
| C24 | N8 | C11 | C12 | 96.3° | 88.6° |
| C24 | N8 | C11 | C16 | 83.7° | 91.7° |
| N8 | C24 | C25 | C29 | 179.4° | 179.1° |
| N8 | C24 | C25 | C26 | 179.3° | 178.9° |
| N8 | C24 | C29 | N28 | 164.5° | 149.4° |
| N8 | C24 | C29 | H29 | 43.9° | 90.5° |
| N8 | C24 | C29 | H29A | 75.0° | 29.2° |
| C9 | N10 | C7 | H7 | 139.2° | 121.8° |
| O21 | C9 | N10 | HN10 | 8.5° | 0.4° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C11 | C12 | C13 | H13 | 179.2° | 180.0° |
| C12 | C11 | C16 | H16 | 179.7° | 179.7° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C16 | C15 | C14 | 0.4° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | C17 | 177.7° | 179.7° |
| C16 | C11 | C12 | H12 | 179.7° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C12 | C13 | C14 | H14 | 179.3° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | C17 | 178.2° | 180.0° |
| C14 | C13 | C12 | H12 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 178.1° | 179.7° |
| C14 | C15 | C17 | F18 | 37.3° | 0.0° |
| C14 | C15 | C17 | F19 | 83.7° | 120.0° |
| C14 | C15 | C17 | F20 | 159.1° | 120.0° |
| C15 | C14 | C13 | H13 | 179.3° | 180.0° |
| C14 | C15 | C16 | H16 | 179.6° | 179.7° |
| C16 | C15 | C17 | F18 | 144.6° | 179.8° |
| C16 | C15 | C17 | F19 | 94.4° | 59.7° |
| C16 | C15 | C17 | F20 | 22.8° | 60.3° |
| C16 | C15 | C14 | H14 | 179.9° | 179.8° |
| C15 | C17 | F18 | F19 | 121.0° | 120.0° |
| C15 | C17 | F18 | F20 | 124.8° | 120.0° |
| C15 | C17 | F19 | F20 | 121.5° | 120.0° |
| C17 | C15 | C14 | H14 | 1.8° | 0.0° |
| C17 | C15 | C16 | H16 | 2.3° | 0.0° |
| F18 | C17 | F19 | F20 | 115.1° | 120.0° |
| C24 | C25 | C26 | N27 | 4.9° | 11.2° |
| C24 | C25 | C26 | O30 | 175.2° | 168.8° |
| C25 | C24 | C29 | N28 | 14.9° | 31.5° |
| C24 | C25 | C7 | H7 | 135.5° | 120.8° |
| C25 | C24 | C29 | H29 | 135.5° | 88.6° |
| C25 | C24 | C29 | H29A | 105.6° | 151.7° |
| C29 | C24 | C25 | C26 | 0.1° | 2.0° |
| C24 | C29 | N28 | N27 | 26.1° | 49.5° |
| C24 | C29 | N28 | H29 | 120.6° | 120.1° |
| C24 | C29 | N28 | H29A | 120.6° | 120.1° |
| C24 | C29 | N28 | C31 | 97.3° | 174.7° |
| C24 | C29 | H29 | H29A | 118.2° | 119.8° |
| C25 | C26 | N27 | O30 | 179.9° | 180.0° |
| C25 | C26 | N27 | N28 | 7.1° | 9.2° |
| C26 | C25 | C7 | H7 | 44.7° | 58.7° |
| C25 | C26 | N27 | HN27 | 172.9° | 170.9° |
| C26 | N27 | N28 | HN27 | 180.0° | 179.9° |
| C26 | N27 | N28 | C29 | 23.4° | 40.7° |
| C26 | N27 | N28 | C31 | 101.1° | 166.0° |
| O30 | C26 | N27 | N28 | 172.8° | 170.8° |
| O30 | C26 | N27 | HN27 | 7.2° | 9.1° |
| N27 | N28 | C29 | C31 | 123.4° | 125.2° |
| N27 | N28 | C29 | H29 | 146.7° | 70.6° |
| N27 | N28 | C29 | H29A | 94.5° | 169.6° |
| N27 | N28 | C31 | H31 | 180.0° | 63.9° |
| N27 | N28 | C31 | H31A | 60.0° | 176.1° |
| N27 | N28 | C31 | H31B | 60.0° | 56.1° |
| C29 | N28 | N27 | HN27 | 156.6° | 139.4° |
| N28 | C29 | H29 | H29A | 118.2° | 119.9° |
| C29 | N28 | C31 | H31 | 50.1° | 62.3° |
| C29 | N28 | C31 | H31A | 170.1° | 57.7° |
| C29 | N28 | C31 | H31B | 69.9° | 177.7° |
| C31 | N28 | N27 | HN27 | 78.9° | 14.2° |
| C31 | N28 | C29 | H29 | 23.2° | 54.6° |
| C31 | N28 | C29 | H29A | 142.1° | 65.2° |
| N28 | C31 | H31 | H31A | 120.0° | 120.0° |
| N28 | C31 | H31 | H31B | 120.0° | 120.0° |
| N28 | C31 | H31A | H31B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H7 | C7 | N10 | HN10 | 40.8° | 58.3° |
| H12 | C12 | C13 | H13 | 0.8° | 0.0° |
| H13 | C13 | C14 | H14 | 0.7° | 0.1° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
