IUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.51Å | |
| C1 | C3 | doub | 1.34Å | 1.37Å | |
| C1 | C12 | sing | 1.41Å | 1.43Å | |
| C2 | C6 | sing | 1.51Å | 1.52Å | |
| C2 | N19 | sing | 1.47Å | 1.47Å | |
| C3 | N4 | sing | 1.37Å | 1.38Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| N4 | C20 | sing | 1.39Å | 1.38Å | |
| N4 | C24 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C17 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | O14 | sing | 1.35Å | 1.36Å | |
| O14 | C15 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | N18 | trip | 1.14Å | 1.14Å | |
| N19 | C20 | doub | 1.32Å | 1.37Å | Aromatic |
| N19 | C23 | sing | 1.34Å | 1.37Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.30Å | Aromatic |
| N21 | C22 | sing | 1.38Å | 1.35Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | F31 | sing | 1.40Å | 1.38Å | |
| C30 | F32 | sing | 1.40Å | 1.39Å | |
| C30 | F33 | sing | 1.40Å | 1.38Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 122.7° | 122.8° |
| C2 | C1 | C12 | 115.2° | 118.6° |
| C1 | C2 | C6 | 112.0° | 109.5° |
| C1 | C2 | N19 | 109.5° | 109.7° |
| C1 | C2 | H2 | 110.2° | 109.5° |
| C3 | C1 | C12 | 122.1° | 118.6° |
| C1 | C3 | N4 | 122.2° | 121.4° |
| C1 | C3 | C5 | 120.3° | 119.3° |
| C1 | C12 | O13 | 122.7° | 120.0° |
| C1 | C12 | O14 | 118.5° | 120.0° |
| C6 | C2 | N19 | 104.2° | 109.4° |
| C2 | C6 | C7 | 121.6° | 119.9° |
| C2 | C6 | C11 | 119.1° | 119.8° |
| C6 | C2 | H2 | 110.0° | 109.4° |
| C2 | N19 | C20 | 123.8° | 123.3° |
| C2 | N19 | C23 | 129.7° | 127.7° |
| N19 | C2 | H2 | 110.8° | 109.4° |
| N4 | C3 | C5 | 117.4° | 119.3° |
| C3 | N4 | C20 | 117.6° | 117.4° |
| C3 | N4 | C24 | 125.3° | 121.3° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H5A | 109.5° | 109.5° |
| C3 | C5 | H5B | 109.5° | 109.4° |
| C20 | N4 | C24 | 117.1° | 121.3° |
| N4 | C20 | N19 | 122.1° | 122.6° |
| N4 | C20 | N21 | 128.4° | 128.6° |
| N4 | C24 | C25 | 120.3° | 120.1° |
| N4 | C24 | C29 | 120.4° | 120.1° |
| C7 | C6 | C11 | 119.2° | 120.3° |
| C6 | C7 | C8 | 120.7° | 120.2° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C6 | C11 | C10 | 120.4° | 120.1° |
| C6 | C11 | H11 | 119.8° | 119.9° |
| C7 | C8 | C9 | 119.5° | 119.8° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | H8 | 120.2° | 120.1° |
| C8 | C9 | C10 | 119.7° | 119.7° |
| C8 | C9 | C17 | 121.0° | 120.1° |
| C9 | C8 | H8 | 120.2° | 120.1° |
| C10 | C9 | C17 | 119.4° | 120.2° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.1° |
| C9 | C17 | N18 | 178.9° | 180.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| O13 | C12 | O14 | 118.8° | 120.1° |
| C12 | O14 | C15 | 116.7° | 116.9° |
| O14 | C15 | C16 | 110.9° | 109.4° |
| O14 | C15 | H15 | 109.1° | 109.5° |
| O14 | C15 | H15A | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C16 | C15 | H15A | 109.1° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.4° |
| C20 | N19 | C23 | 106.3° | 109.0° |
| N19 | C20 | N21 | 109.5° | 108.8° |
| N19 | C23 | C22 | 107.0° | 108.3° |
| N19 | C23 | H23 | 126.5° | 125.9° |
| C20 | N21 | C22 | 109.1° | 106.9° |
| C20 | N21 | HN21 | 125.5° | 126.6° |
| N21 | C22 | C23 | 108.1° | 107.0° |
| C22 | N21 | HN21 | 125.5° | 126.5° |
| N21 | C22 | H22 | 126.0° | 126.5° |
| C23 | C22 | H22 | 126.0° | 126.5° |
| C22 | C23 | H23 | 126.5° | 125.8° |
| C25 | C24 | C29 | 119.3° | 119.8° |
| C24 | C25 | C26 | 121.0° | 119.9° |
| C24 | C25 | H25 | 119.5° | 120.1° |
| C24 | C29 | C28 | 119.7° | 119.9° |
| C24 | C29 | H29 | 120.2° | 120.0° |
| C25 | C26 | C27 | 119.1° | 120.1° |
| C26 | C25 | H25 | 119.5° | 120.0° |
| C25 | C26 | H26 | 120.4° | 120.0° |
| C26 | C27 | C28 | 121.3° | 120.2° |
| C27 | C26 | H26 | 120.4° | 120.0° |
| C26 | C27 | H27 | 119.4° | 119.9° |
| C27 | C28 | C29 | 119.6° | 120.1° |
| C27 | C28 | C30 | 120.8° | 120.0° |
| C28 | C27 | H27 | 119.4° | 119.9° |
| C29 | C28 | C30 | 119.6° | 120.0° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C28 | C30 | F31 | 112.8° | 109.5° |
| C28 | C30 | F32 | 109.9° | 109.5° |
| C28 | C30 | F33 | 109.6° | 109.5° |
| F31 | C30 | F32 | 107.6° | 109.5° |
| F31 | C30 | F33 | 107.1° | 109.5° |
| F32 | C30 | F33 | 109.8° | 109.4° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C12 | 179.6° | 179.7° |
| C1 | C2 | C6 | N19 | 118.3° | 120.3° |
| C1 | C2 | C6 | H2 | 122.9° | 120.0° |
| C1 | C2 | N19 | H2 | 121.7° | 120.1° |
| C2 | C1 | C3 | N4 | 1.5° | 0.6° |
| C2 | C1 | C3 | C5 | 179.7° | 179.4° |
| C1 | C2 | C6 | C7 | 117.2° | 120.0° |
| C1 | C2 | C6 | C11 | 65.0° | 59.7° |
| C2 | C1 | C12 | O13 | 179.4° | 175.3° |
| C2 | C1 | C12 | O14 | 1.0° | 4.6° |
| C1 | C2 | N19 | C20 | 12.3° | 12.7° |
| C1 | C2 | N19 | C23 | 172.4° | 167.4° |
| C3 | C1 | C2 | C6 | 104.9° | 107.2° |
| C3 | C1 | C2 | N19 | 10.2° | 12.9° |
| C1 | C3 | N4 | C5 | 178.3° | 180.0° |
| C1 | C3 | N4 | C20 | 12.3° | 13.0° |
| C1 | C3 | N4 | C24 | 167.6° | 167.0° |
| C3 | C1 | C12 | O13 | 0.9° | 4.9° |
| C3 | C1 | C12 | O14 | 179.4° | 175.1° |
| C3 | C1 | C2 | H2 | 132.3° | 132.9° |
| C1 | C3 | C5 | H5 | 180.0° | 62.1° |
| C1 | C3 | C5 | H5A | 60.0° | 177.8° |
| C1 | C3 | C5 | H5B | 60.0° | 57.9° |
| C12 | C1 | C2 | C6 | 75.4° | 72.5° |
| C12 | C1 | C2 | N19 | 169.4° | 167.4° |
| C12 | C1 | C3 | N4 | 178.9° | 179.7° |
| C12 | C1 | C3 | C5 | 0.7° | 0.3° |
| C1 | C12 | O13 | O14 | 178.4° | 180.0° |
| C1 | C12 | O14 | C15 | 165.2° | 180.0° |
| C12 | C1 | C2 | H2 | 47.4° | 47.4° |
| C6 | C2 | N19 | H2 | 118.3° | 119.8° |
| C2 | C6 | C7 | C11 | 177.9° | 179.7° |
| C2 | C6 | C7 | C8 | 179.8° | 179.9° |
| C2 | C6 | C11 | C10 | 179.7° | 179.8° |
| C6 | C2 | N19 | C20 | 107.7° | 107.4° |
| C6 | C2 | N19 | C23 | 67.6° | 72.5° |
| C2 | C6 | C7 | H7 | 0.2° | 0.0° |
| C2 | C6 | C11 | H11 | 0.3° | 0.1° |
| C2 | N19 | C20 | N4 | 2.8° | 0.4° |
| N19 | C2 | C6 | C7 | 124.5° | 119.7° |
| N19 | C2 | C6 | C11 | 53.3° | 60.6° |
| C2 | N19 | C20 | C23 | 176.2° | 179.9° |
| C2 | N19 | C20 | N21 | 177.4° | 179.7° |
| C2 | N19 | C23 | C22 | 177.2° | 179.8° |
| C2 | N19 | C23 | H23 | 2.8° | 0.3° |
| C3 | N4 | C20 | C24 | 179.9° | 180.0° |
| C3 | N4 | C20 | N19 | 10.3° | 13.4° |
| C3 | N4 | C20 | N21 | 169.4° | 166.5° |
| C3 | N4 | C24 | C25 | 94.7° | 111.9° |
| C3 | N4 | C24 | C29 | 87.1° | 68.4° |
| N4 | C3 | C5 | H5 | 1.7° | 117.9° |
| N4 | C3 | C5 | H5A | 118.3° | 2.2° |
| N4 | C3 | C5 | H5B | 121.7° | 122.1° |
| C5 | C3 | N4 | C20 | 169.4° | 167.0° |
| C5 | C3 | N4 | C24 | 10.7° | 13.0° |
| C3 | C5 | H5 | H5A | 120.0° | 120.0° |
| C3 | C5 | H5 | H5B | 120.0° | 120.0° |
| C3 | C5 | H5A | H5B | 120.0° | 119.9° |
| N4 | C20 | N19 | N21 | 179.8° | 180.0° |
| N4 | C20 | N19 | C23 | 179.0° | 179.7° |
| N4 | C20 | N21 | C22 | 179.6° | 179.7° |
| C20 | N4 | C24 | C25 | 85.5° | 68.1° |
| C20 | N4 | C24 | C29 | 92.7° | 111.6° |
| N4 | C20 | N21 | HN21 | 0.4° | 0.3° |
| C24 | N4 | C20 | N19 | 169.6° | 166.6° |
| C24 | N4 | C20 | N21 | 10.7° | 13.5° |
| N4 | C24 | C25 | C29 | 178.2° | 179.7° |
| N4 | C24 | C25 | C26 | 180.0° | 180.0° |
| N4 | C24 | C29 | C28 | 179.9° | 179.7° |
| N4 | C24 | C25 | H25 | 0.0° | 0.0° |
| N4 | C24 | C29 | H29 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C7 | C6 | C11 | C10 | 1.8° | 0.5° |
| C7 | C6 | C2 | H2 | 5.7° | 0.1° |
| C6 | C7 | C8 | H8 | 179.0° | 180.0° |
| C7 | C6 | C11 | H11 | 178.2° | 179.8° |
| C11 | C6 | C7 | C8 | 1.9° | 0.3° |
| C6 | C11 | C10 | C9 | 0.8° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C6 | C2 | H2 | 172.1° | 179.6° |
| C11 | C6 | C7 | H7 | 178.0° | 179.7° |
| C6 | C11 | C10 | H10 | 179.2° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | C17 | 178.5° | 180.0° |
| C8 | C9 | C10 | C17 | 178.5° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C8 | C9 | C17 | N18 | 102.8° | 164.2° |
| C9 | C8 | C7 | H7 | 179.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C10 | C9 | C17 | N18 | 75.7° | 15.7° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.2° | 179.8° |
| C17 | C9 | C10 | C11 | 178.7° | 179.8° |
| C17 | C9 | C8 | H8 | 1.5° | 0.0° |
| C17 | C9 | C10 | H10 | 1.3° | 0.0° |
| O13 | C12 | O14 | C15 | 13.3° | 0.0° |
| C12 | O14 | C15 | C16 | 168.2° | 180.0° |
| C12 | O14 | C15 | H15 | 71.6° | 60.0° |
| C12 | O14 | C15 | H15A | 48.0° | 60.0° |
| O14 | C15 | C16 | H15 | 120.2° | 120.0° |
| O14 | C15 | C16 | H15A | 120.2° | 120.0° |
| O14 | C15 | H15 | H15A | 119.4° | 120.0° |
| O14 | C15 | C16 | H16 | 180.0° | 60.0° |
| O14 | C15 | C16 | H16A | 60.0° | 60.0° |
| O14 | C15 | C16 | H16B | 60.0° | 180.0° |
| C16 | C15 | H15 | H15A | 119.4° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 119.9° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| N19 | C20 | N21 | C22 | 0.6° | 0.3° |
| C20 | N19 | C23 | C22 | 1.3° | 0.2° |
| C20 | N19 | C2 | H2 | 134.1° | 132.8° |
| N19 | C20 | N21 | HN21 | 179.4° | 179.7° |
| C20 | N19 | C23 | H23 | 178.7° | 179.8° |
| C23 | N19 | C20 | N21 | 1.2° | 0.3° |
| N19 | C23 | C22 | N21 | 0.9° | 0.0° |
| N19 | C23 | C22 | H23 | 180.0° | 180.0° |
| C23 | N19 | C2 | H2 | 50.7° | 47.3° |
| N19 | C23 | C22 | H22 | 179.0° | 180.0° |
| C20 | N21 | C22 | HN21 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 0.2° | 0.2° |
| C20 | N21 | C22 | H22 | 179.8° | 179.8° |
| N21 | C22 | C23 | H22 | 180.0° | 180.0° |
| N21 | C22 | C23 | H23 | 179.1° | 180.0° |
| C23 | C22 | N21 | HN21 | 179.8° | 179.8° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.8° | 0.0° |
| C25 | C24 | C29 | C28 | 1.9° | 0.5° |
| C24 | C25 | C26 | H26 | 179.2° | 180.0° |
| C25 | C24 | C29 | H29 | 178.1° | 179.8° |
| C29 | C24 | C25 | C26 | 1.8° | 0.3° |
| C24 | C29 | C28 | C27 | 1.1° | 0.5° |
| C24 | C29 | C28 | H29 | 180.0° | 179.7° |
| C24 | C29 | C28 | C30 | 179.9° | 179.7° |
| C29 | C24 | C25 | H25 | 178.2° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.2° |
| C26 | C27 | C28 | C30 | 179.1° | 180.0° |
| C27 | C26 | C25 | H25 | 179.2° | 180.0° |
| C27 | C28 | C29 | C30 | 179.0° | 179.8° |
| C27 | C28 | C30 | F31 | 31.8° | 0.1° |
| C27 | C28 | C30 | F32 | 88.2° | 120.1° |
| C27 | C28 | C30 | F33 | 151.0° | 119.9° |
| C28 | C27 | C26 | H26 | 180.0° | 180.0° |
| C27 | C28 | C29 | H29 | 178.9° | 179.8° |
| C29 | C28 | C30 | F31 | 149.2° | 179.8° |
| C29 | C28 | C30 | F32 | 90.8° | 59.7° |
| C29 | C28 | C30 | F33 | 30.0° | 60.3° |
| C29 | C28 | C27 | H27 | 179.9° | 179.8° |
| C28 | C30 | F31 | F32 | 121.3° | 120.0° |
| C28 | C30 | F31 | F33 | 120.7° | 120.0° |
| C28 | C30 | F32 | F33 | 120.7° | 120.0° |
| C30 | C28 | C27 | H27 | 0.9° | 0.0° |
| C30 | C28 | C29 | H29 | 0.1° | 0.0° |
| F31 | C30 | F32 | F33 | 116.2° | 120.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 1.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.8° | 0.0° |
| H15 | C15 | C16 | H16 | 59.8° | 180.0° |
| H15 | C15 | C16 | H16A | 179.8° | 60.0° |
| H15 | C15 | C16 | H16B | 60.2° | 60.1° |
| H15A | C15 | C16 | H16 | 59.8° | 59.9° |
| H15A | C15 | C16 | H16A | 60.2° | 180.0° |
| H15A | C15 | C16 | H16B | 179.8° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| HN21 | N21 | C22 | H22 | 0.2° | 0.2° |
| H22 | C22 | C23 | H23 | 1.0° | 0.0° |
| H25 | C25 | C26 | H26 | 0.8° | 0.0° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
