IUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| O25 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| O24 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.32Å | Aromatic |
| C6 | N5 | sing | 1.46Å | 1.48Å | |
| C6 | C22 | sing | 1.51Å | 1.51Å | |
| F21 | C18 | sing | 1.40Å | 1.33Å | |
| N7 | C8 | sing | 1.34Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N5 | C9 | sing | 1.36Å | 1.34Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | O26 | doub | 1.21Å | 1.26Å | |
| C22 | O27 | sing | 1.34Å | 1.24Å | |
| F20 | C18 | sing | 1.40Å | 1.32Å | |
| C18 | C15 | sing | 1.51Å | 1.50Å | |
| C18 | F19 | sing | 1.40Å | 1.33Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| O27 | H12 | sing | 0.97Å | 0.95Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| O24 | H14 | sing | 0.97Å | 0.95Å | |
| O23 | H15 | sing | 0.97Å | 0.95Å | |
| O25 | H16 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C2 | C3 | 110.0° | 109.5° |
| O23 | C2 | C1 | 107.8° | 109.5° |
| O23 | C2 | H2 | 109.3° | 109.5° |
| C2 | O23 | H15 | 109.5° | 114.0° |
| C3 | C2 | C1 | 113.4° | 109.2° |
| C2 | C3 | O25 | 107.8° | 109.7° |
| C2 | C3 | C4 | 113.0° | 108.2° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C2 | C3 | H3 | 107.9° | 109.7° |
| C2 | C1 | O24 | 106.1° | 109.5° |
| C2 | C1 | C6 | 113.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| O25 | C3 | C4 | 110.2° | 109.7° |
| O25 | C3 | H3 | 109.3° | 109.7° |
| C3 | O25 | H16 | 109.5° | 113.9° |
| C3 | C4 | N7 | 126.4° | 127.4° |
| C3 | C4 | N5 | 125.9° | 124.0° |
| C4 | C3 | H3 | 108.5° | 109.7° |
| O24 | C1 | C6 | 107.3° | 109.5° |
| O24 | C1 | H1 | 110.7° | 109.4° |
| C1 | O24 | H14 | 109.5° | 114.0° |
| C1 | C6 | N5 | 108.3° | 108.8° |
| C1 | C6 | C22 | 108.1° | 109.6° |
| C6 | C1 | H1 | 109.4° | 109.5° |
| C1 | C6 | H13 | 109.0° | 109.6° |
| N7 | C4 | N5 | 107.7° | 108.6° |
| C4 | N7 | C8 | 110.4° | 109.2° |
| C4 | N5 | C6 | 122.5° | 124.8° |
| C4 | N5 | C9 | 109.0° | 107.4° |
| N5 | C6 | C22 | 112.5° | 109.5° |
| C6 | N5 | C9 | 128.5° | 127.8° |
| N5 | C6 | H13 | 109.6° | 109.5° |
| C6 | C22 | O26 | 120.8° | 120.0° |
| C6 | C22 | O27 | 116.2° | 120.1° |
| C22 | C6 | H13 | 109.2° | 109.7° |
| F21 | C18 | F20 | 111.9° | 109.5° |
| F21 | C18 | C15 | 110.5° | 109.5° |
| F21 | C18 | F19 | 106.6° | 109.4° |
| N7 | C8 | C9 | 104.6° | 108.1° |
| N7 | C8 | C10 | 127.0° | 126.0° |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C16 | C17 | C12 | 120.2° | 120.0° |
| C17 | C16 | H11 | 120.1° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C16 | C15 | C18 | 120.5° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C15 | C16 | H11 | 120.2° | 120.0° |
| N5 | C9 | C8 | 108.3° | 106.6° |
| N5 | C9 | H4 | 125.8° | 126.7° |
| C17 | C12 | C11 | 120.5° | 120.0° |
| C17 | C12 | C13 | 119.8° | 120.0° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| O26 | C22 | O27 | 123.0° | 119.9° |
| C22 | O27 | H12 | 109.5° | 117.1° |
| F20 | C18 | C15 | 108.0° | 109.5° |
| F20 | C18 | F19 | 111.0° | 109.5° |
| C15 | C18 | F19 | 108.7° | 109.5° |
| C18 | C15 | C14 | 119.3° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C15 | C14 | H10 | 120.0° | 120.0° |
| C9 | C8 | C10 | 128.4° | 125.9° |
| C8 | C9 | H4 | 125.8° | 126.7° |
| C8 | C10 | C11 | 113.9° | 109.5° |
| C8 | C10 | H5 | 108.4° | 109.4° |
| C8 | C10 | H6 | 108.4° | 109.5° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C12 | C11 | C10 | 109.5° | 109.4° |
| C12 | C11 | H7 | 109.5° | 109.5° |
| C12 | C11 | H8 | 109.5° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H9 | 120.0° | 120.0° |
| C11 | C10 | H5 | 108.3° | 109.5° |
| C11 | C10 | H6 | 108.3° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C14 | C13 | H9 | 120.0° | 120.0° |
| C13 | C14 | H10 | 120.0° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C2 | C3 | C1 | 120.7° | 119.9° |
| O23 | C2 | C3 | H2 | 119.2° | 120.2° |
| O23 | C2 | C1 | H2 | 118.2° | 120.1° |
| O23 | C2 | C3 | O25 | 97.5° | 71.6° |
| O23 | C2 | C3 | C4 | 140.5° | 168.8° |
| O23 | C2 | C1 | O24 | 69.9° | 50.5° |
| O23 | C2 | C1 | C6 | 172.3° | 170.6° |
| O23 | C2 | C1 | H1 | 49.6° | 69.4° |
| O23 | C2 | C3 | H3 | 20.5° | 49.1° |
| C3 | C2 | C1 | H2 | 119.9° | 119.9° |
| C2 | C3 | O25 | C4 | 123.8° | 118.8° |
| C2 | C3 | O25 | H3 | 117.1° | 120.6° |
| C2 | C3 | C4 | H3 | 119.6° | 119.7° |
| C3 | C2 | C1 | O24 | 168.1° | 170.5° |
| C3 | C2 | C1 | C6 | 50.4° | 69.5° |
| C2 | C3 | C4 | N7 | 173.7° | 164.0° |
| C2 | C3 | C4 | N5 | 5.1° | 16.0° |
| C3 | C2 | C1 | H1 | 72.4° | 50.6° |
| C3 | C2 | O23 | H15 | 180.0° | 60.0° |
| C2 | C3 | O25 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | O25 | 141.8° | 168.5° |
| C1 | C2 | C3 | C4 | 19.8° | 48.8° |
| C2 | C1 | O24 | C6 | 122.0° | 120.0° |
| C2 | C1 | O24 | H1 | 118.7° | 120.0° |
| C2 | C1 | C6 | H1 | 122.8° | 120.0° |
| C2 | C1 | C6 | N5 | 53.7° | 50.4° |
| C2 | C1 | C6 | C22 | 175.9° | 170.1° |
| C1 | C2 | C3 | H3 | 100.2° | 70.9° |
| C2 | C1 | C6 | H13 | 65.5° | 69.4° |
| C2 | C1 | O24 | H14 | 180.0° | 59.9° |
| C1 | C2 | O23 | H15 | 56.0° | 179.7° |
| O25 | C3 | C4 | H3 | 119.7° | 120.6° |
| O25 | C3 | C4 | N7 | 65.6° | 44.3° |
| O25 | C3 | C4 | N5 | 115.6° | 135.6° |
| O25 | C3 | C2 | H2 | 21.8° | 48.6° |
| C3 | C4 | N7 | N5 | 179.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.5° | 0.1° |
| C3 | C4 | N7 | C8 | 179.3° | 179.9° |
| C3 | C4 | N5 | C9 | 179.1° | 179.9° |
| C4 | C3 | C2 | H2 | 100.3° | 71.1° |
| C4 | C3 | O25 | H16 | 56.2° | 61.2° |
| O24 | C1 | C6 | H1 | 120.2° | 120.0° |
| O24 | C1 | C6 | N5 | 170.8° | 170.4° |
| O24 | C1 | C6 | C22 | 67.0° | 69.8° |
| O24 | C1 | C2 | H2 | 48.3° | 69.6° |
| O24 | C1 | C6 | H13 | 51.5° | 50.6° |
| C1 | C6 | N5 | C4 | 29.4° | 17.1° |
| C1 | C6 | N5 | C22 | 119.5° | 119.8° |
| C1 | C6 | N5 | H13 | 118.9° | 119.8° |
| C1 | C6 | C22 | H13 | 118.5° | 120.4° |
| C1 | C6 | N5 | C9 | 150.1° | 162.8° |
| C1 | C6 | C22 | O26 | 82.5° | 0.0° |
| C1 | C6 | C22 | O27 | 98.2° | 180.0° |
| C6 | C1 | C2 | H2 | 69.5° | 50.4° |
| C6 | C1 | O24 | H14 | 58.0° | 180.0° |
| N7 | C4 | N5 | C6 | 179.4° | 179.9° |
| N7 | C4 | N5 | C9 | 0.1° | 0.0° |
| C4 | N7 | C8 | C9 | 0.5° | 0.0° |
| C4 | N7 | C8 | C10 | 179.1° | 180.0° |
| N7 | C4 | C3 | H3 | 54.1° | 76.3° |
| C4 | N5 | C6 | C9 | 179.5° | 179.9° |
| C4 | N5 | C6 | C22 | 148.9° | 136.9° |
| N5 | C4 | N7 | C8 | 0.4° | 0.0° |
| C4 | N5 | C9 | C8 | 0.2° | 0.0° |
| N5 | C4 | C3 | H3 | 124.7° | 103.7° |
| C4 | N5 | C9 | H4 | 179.8° | 180.0° |
| C4 | N5 | C6 | H13 | 89.5° | 102.7° |
| N5 | C6 | C22 | H13 | 121.9° | 120.3° |
| N5 | C6 | C22 | O26 | 37.1° | 119.4° |
| N5 | C6 | C22 | O27 | 142.2° | 60.7° |
| C6 | N5 | C9 | C8 | 179.7° | 179.9° |
| N5 | C6 | C1 | H1 | 69.1° | 69.7° |
| C6 | N5 | C9 | H4 | 0.3° | 0.0° |
| C22 | C6 | N5 | C9 | 30.6° | 43.0° |
| C6 | C22 | O26 | O27 | 179.2° | 179.9° |
| C22 | C6 | C1 | H1 | 53.2° | 50.1° |
| C6 | C22 | O27 | H12 | 179.2° | 180.0° |
| F21 | C18 | C15 | C16 | 32.4° | 30.0° |
| F21 | C18 | F20 | C15 | 121.8° | 120.0° |
| F21 | C18 | F20 | F19 | 119.0° | 120.0° |
| F21 | C18 | C15 | F19 | 116.7° | 120.0° |
| F21 | C18 | C15 | C14 | 147.1° | 150.0° |
| N7 | C8 | C9 | N5 | 0.4° | 0.0° |
| N7 | C8 | C9 | C10 | 178.7° | 179.9° |
| N7 | C8 | C10 | C11 | 67.2° | 55.0° |
| N7 | C8 | C9 | H4 | 179.6° | 180.0° |
| N7 | C8 | C10 | H5 | 53.4° | 65.1° |
| N7 | C8 | C10 | H6 | 172.1° | 175.0° |
| C17 | C16 | C15 | H11 | 180.0° | 179.4° |
| C16 | C17 | C12 | H17 | 180.0° | 179.4° |
| C17 | C16 | C15 | C18 | 178.9° | 179.8° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C17 | C12 | C11 | 177.9° | 179.7° |
| C16 | C17 | C12 | C13 | 0.1° | 0.6° |
| C15 | C16 | C17 | C12 | 0.1° | 0.6° |
| C16 | C15 | C18 | F20 | 90.3° | 149.9° |
| C16 | C15 | C18 | C14 | 179.5° | 180.0° |
| C16 | C15 | C18 | F19 | 149.1° | 90.0° |
| C16 | C15 | C14 | C13 | 1.1° | 0.0° |
| C16 | C15 | C14 | H10 | 178.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| N5 | C9 | C8 | H4 | 180.0° | 180.0° |
| N5 | C9 | C8 | C10 | 179.0° | 179.9° |
| C9 | N5 | C6 | H13 | 91.1° | 77.4° |
| C17 | C12 | C11 | C13 | 177.7° | 179.7° |
| C17 | C12 | C11 | C10 | 86.4° | 90.3° |
| C17 | C12 | C13 | C14 | 0.7° | 0.3° |
| C17 | C12 | C11 | H7 | 153.6° | 149.7° |
| C17 | C12 | C11 | H8 | 33.6° | 29.7° |
| C17 | C12 | C13 | H9 | 179.3° | 179.7° |
| C12 | C17 | C16 | H11 | 179.9° | 180.0° |
| O26 | C22 | O27 | H12 | 0.0° | 0.1° |
| O26 | C22 | C6 | H13 | 159.0° | 120.3° |
| O27 | C22 | C6 | H13 | 20.3° | 59.6° |
| F20 | C18 | C15 | F19 | 120.6° | 120.0° |
| F20 | C18 | C15 | C14 | 90.2° | 30.0° |
| C18 | C15 | C14 | C13 | 178.4° | 179.9° |
| C18 | C15 | C14 | H10 | 1.6° | 0.0° |
| C18 | C15 | C16 | H11 | 1.1° | 0.3° |
| F19 | C18 | C15 | C14 | 30.3° | 90.0° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H9 | 178.8° | 180.0° |
| C14 | C15 | C16 | H11 | 179.4° | 179.7° |
| C9 | C8 | C10 | C11 | 111.1° | 125.0° |
| C9 | C8 | C10 | H5 | 128.2° | 115.0° |
| C9 | C8 | C10 | H6 | 9.5° | 4.9° |
| C8 | C10 | C11 | C12 | 53.0° | 179.9° |
| C8 | C10 | C11 | H5 | 120.6° | 120.0° |
| C8 | C10 | C11 | H6 | 120.7° | 120.0° |
| C10 | C8 | C9 | H4 | 1.0° | 0.0° |
| C8 | C10 | H5 | H6 | 118.0° | 120.0° |
| C8 | C10 | C11 | H7 | 173.0° | 60.0° |
| C8 | C10 | C11 | H8 | 67.0° | 60.0° |
| C12 | C11 | C10 | H7 | 120.0° | 120.0° |
| C12 | C11 | C10 | H8 | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 178.4° | 180.0° |
| C12 | C11 | C10 | H5 | 173.6° | 60.0° |
| C12 | C11 | C10 | H6 | 67.7° | 60.0° |
| C12 | C11 | H7 | H8 | 120.0° | 120.0° |
| C11 | C12 | C13 | H9 | 1.6° | 0.0° |
| C11 | C12 | C17 | H17 | 2.1° | 0.3° |
| C13 | C12 | C11 | C10 | 91.3° | 90.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 28.7° | 30.0° |
| C13 | C12 | C11 | H8 | 148.7° | 150.0° |
| C12 | C13 | C14 | H10 | 178.9° | 180.0° |
| C13 | C12 | C17 | H17 | 179.8° | 180.0° |
| C11 | C10 | H5 | H6 | 118.0° | 120.0° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 167.8° | 170.5° |
| H1 | C1 | C6 | H13 | 171.7° | 170.6° |
| H1 | C1 | O24 | H14 | 61.3° | 60.0° |
| H2 | C2 | C3 | H3 | 139.8° | 169.2° |
| H2 | C2 | O23 | H15 | 61.5° | 60.2° |
| H3 | C3 | O25 | H16 | 62.9° | 59.4° |
| H5 | C10 | C11 | H7 | 66.4° | 180.0° |
| H5 | C10 | C11 | H8 | 53.6° | 60.0° |
| H6 | C10 | C11 | H7 | 52.3° | 60.0° |
| H6 | C10 | C11 | H8 | 172.3° | 180.0° |
| H9 | C13 | C14 | H10 | 1.1° | 0.0° |
| H11 | C16 | C17 | H17 | 0.1° | 0.6° |
