IVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.32Å | |
| N1 | N6 | sing | 1.28Å | 1.40Å | |
| C2 | C10 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.48Å | 1.44Å | |
| C3 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C23 | sing | 1.40Å | 1.43Å | |
| N5 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| N6 | C12 | sing | 1.35Å | 1.40Å | |
| N6 | C13 | sing | 1.40Å | 1.43Å | |
| C7 | F17 | sing | 1.40Å | 1.36Å | |
| C7 | F18 | sing | 1.40Å | 1.38Å | |
| C7 | F19 | sing | 1.40Å | 1.37Å | |
| C7 | C14 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O16 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.42Å | 1.44Å | |
| C11 | C12 | doub | 1.36Å | 1.35Å | |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | F29 | sing | 1.35Å | 1.34Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.08Å | 1.08Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H38 | sing | 1.08Å | 1.08Å | |
| C26 | H39 | sing | 1.08Å | 1.08Å | |
| C27 | H40 | sing | 1.08Å | 1.08Å | |
| C28 | H41 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N6 | 117.8° | 122.1° |
| N1 | C2 | C10 | 122.1° | 118.8° |
| N1 | C2 | C3 | 113.1° | 120.6° |
| N1 | N6 | C12 | 124.5° | 123.3° |
| N1 | N6 | C13 | 113.3° | 118.4° |
| C10 | C2 | C3 | 124.6° | 120.6° |
| C2 | C10 | O16 | 122.0° | 121.4° |
| C2 | C10 | C11 | 116.4° | 117.2° |
| C2 | C3 | C8 | 126.5° | 126.4° |
| C2 | C3 | N4 | 127.4° | 126.4° |
| C8 | C3 | N4 | 105.7° | 107.2° |
| C3 | C8 | C9 | 105.2° | 107.6° |
| C3 | C8 | H30 | 127.4° | 126.2° |
| C3 | N4 | N5 | 112.0° | 107.7° |
| C3 | N4 | C23 | 128.9° | 126.1° |
| N5 | N4 | C23 | 118.9° | 126.2° |
| N4 | N5 | C9 | 104.2° | 108.7° |
| N4 | C23 | C24 | 121.7° | 120.1° |
| N4 | C23 | C28 | 120.1° | 120.1° |
| N5 | C9 | C8 | 112.7° | 108.8° |
| N5 | C9 | H31 | 123.6° | 125.6° |
| C12 | N6 | C13 | 122.3° | 118.3° |
| N6 | C12 | C11 | 118.3° | 120.8° |
| N6 | C12 | H33 | 120.8° | 119.6° |
| N6 | C13 | C15 | 120.0° | 120.1° |
| N6 | C13 | C20 | 120.0° | 120.0° |
| F17 | C7 | F18 | 106.5° | 109.5° |
| F17 | C7 | F19 | 105.8° | 109.5° |
| F17 | C7 | C14 | 111.4° | 109.4° |
| F18 | C7 | F19 | 106.6° | 109.5° |
| F18 | C7 | C14 | 113.5° | 109.5° |
| F19 | C7 | C14 | 112.5° | 109.4° |
| C7 | C14 | C15 | 120.4° | 120.0° |
| C7 | C14 | C21 | 120.4° | 120.0° |
| C9 | C8 | H30 | 127.4° | 126.1° |
| C8 | C9 | H31 | 123.7° | 125.6° |
| O16 | C10 | C11 | 121.5° | 121.4° |
| C10 | C11 | C12 | 121.0° | 117.8° |
| C10 | C11 | H32 | 119.5° | 121.1° |
| C12 | C11 | H32 | 119.5° | 121.1° |
| C11 | C12 | H33 | 120.9° | 119.6° |
| C15 | C13 | C20 | 120.0° | 119.9° |
| C13 | C15 | C14 | 120.1° | 119.9° |
| C13 | C15 | H34 | 119.9° | 120.0° |
| C13 | C20 | C22 | 119.6° | 119.9° |
| C13 | C20 | H35 | 120.2° | 120.1° |
| C15 | C14 | C21 | 119.3° | 120.0° |
| C14 | C15 | H34 | 120.0° | 120.0° |
| C14 | C21 | C22 | 120.7° | 120.2° |
| C14 | C21 | H36 | 119.6° | 119.9° |
| C20 | C22 | C21 | 120.3° | 120.1° |
| C22 | C20 | H35 | 120.2° | 120.0° |
| C20 | C22 | H37 | 119.8° | 120.0° |
| C22 | C21 | H36 | 119.6° | 119.9° |
| C21 | C22 | H37 | 119.8° | 120.0° |
| C24 | C23 | C28 | 118.2° | 119.8° |
| C23 | C24 | C25 | 122.5° | 119.9° |
| C23 | C24 | F29 | 118.8° | 120.0° |
| C23 | C28 | C27 | 119.7° | 120.0° |
| C23 | C28 | H41 | 120.1° | 120.0° |
| C25 | C24 | F29 | 118.7° | 120.1° |
| C24 | C25 | C26 | 118.4° | 120.0° |
| C24 | C25 | H38 | 120.8° | 120.0° |
| C25 | C26 | C27 | 120.4° | 120.2° |
| C26 | C25 | H38 | 120.8° | 120.0° |
| C25 | C26 | H39 | 119.8° | 120.0° |
| C26 | C27 | C28 | 120.7° | 120.1° |
| C27 | C26 | H39 | 119.8° | 119.9° |
| C26 | C27 | H40 | 119.6° | 120.0° |
| C28 | C27 | H40 | 119.7° | 119.9° |
| C27 | C28 | H41 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C10 | C3 | 174.6° | 180.0° |
| N1 | C2 | C3 | C8 | 138.8° | 140.9° |
| N1 | C2 | C3 | N4 | 33.1° | 39.5° |
| C2 | N1 | N6 | C12 | 0.3° | 0.3° |
| C2 | N1 | N6 | C13 | 179.4° | 180.0° |
| N1 | C2 | C10 | O16 | 178.6° | 180.0° |
| N1 | C2 | C10 | C11 | 2.2° | 0.3° |
| N6 | N1 | C2 | C10 | 1.6° | 0.0° |
| N6 | N1 | C2 | C3 | 176.8° | 180.0° |
| N1 | N6 | C12 | C13 | 179.7° | 179.7° |
| N1 | N6 | C12 | C11 | 0.3° | 0.3° |
| N1 | N6 | C13 | C15 | 135.3° | 173.1° |
| N1 | N6 | C13 | C20 | 42.9° | 7.2° |
| N1 | N6 | C12 | H33 | 179.6° | 179.7° |
| C10 | C2 | C3 | C8 | 36.2° | 39.1° |
| C10 | C2 | C3 | N4 | 151.8° | 140.6° |
| C2 | C10 | O16 | C11 | 179.1° | 179.6° |
| C2 | C10 | C11 | C12 | 1.5° | 0.4° |
| C2 | C10 | C11 | H32 | 178.5° | 179.8° |
| C2 | C3 | C8 | N4 | 173.4° | 179.7° |
| C2 | C3 | N4 | N5 | 176.7° | 180.0° |
| C2 | C3 | N4 | C23 | 8.1° | 0.1° |
| C2 | C3 | C8 | C9 | 176.0° | 179.9° |
| C3 | C2 | C10 | O16 | 4.0° | 0.1° |
| C3 | C2 | C10 | C11 | 176.9° | 179.7° |
| C2 | C3 | C8 | H30 | 4.0° | 0.0° |
| C8 | C3 | N4 | N5 | 3.4° | 0.3° |
| C8 | C3 | N4 | C23 | 178.6° | 179.8° |
| C3 | C8 | C9 | N5 | 1.2° | 0.4° |
| C3 | C8 | C9 | H30 | 180.0° | 179.9° |
| C3 | C8 | C9 | H31 | 178.8° | 179.8° |
| C3 | N4 | N5 | C23 | 175.7° | 179.9° |
| C3 | N4 | N5 | C9 | 2.6° | 0.0° |
| N4 | C3 | C8 | C9 | 2.7° | 0.4° |
| C3 | N4 | C23 | C24 | 98.0° | 132.1° |
| C3 | N4 | C23 | C28 | 81.7° | 47.7° |
| N4 | C3 | C8 | H30 | 177.3° | 179.7° |
| N4 | N5 | C9 | C8 | 0.8° | 0.2° |
| N5 | N4 | C23 | C24 | 87.1° | 47.8° |
| N5 | N4 | C23 | C28 | 93.2° | 132.4° |
| N4 | N5 | C9 | H31 | 179.2° | 180.0° |
| C23 | N4 | N5 | C9 | 178.4° | 180.0° |
| N4 | C23 | C24 | C28 | 179.7° | 179.8° |
| N4 | C23 | C24 | C25 | 179.9° | 179.7° |
| N4 | C23 | C24 | F29 | 0.1° | 0.2° |
| N4 | C23 | C28 | C27 | 180.0° | 179.8° |
| N4 | C23 | C28 | H41 | 0.0° | 0.2° |
| N5 | C9 | C8 | H31 | 180.0° | 179.8° |
| N5 | C9 | C8 | H30 | 178.8° | 179.7° |
| N6 | C12 | C11 | C10 | 0.4° | 0.1° |
| N6 | C12 | C11 | H33 | 180.0° | 179.9° |
| C12 | N6 | C13 | C15 | 44.9° | 7.3° |
| C12 | N6 | C13 | C20 | 136.8° | 172.5° |
| N6 | C12 | C11 | H32 | 179.6° | 179.9° |
| C13 | N6 | C12 | C11 | 180.0° | 179.9° |
| N6 | C13 | C15 | C20 | 178.3° | 179.8° |
| N6 | C13 | C15 | C14 | 179.4° | 179.7° |
| N6 | C13 | C20 | C22 | 179.4° | 179.7° |
| N6 | C13 | C15 | H34 | 0.5° | 0.2° |
| N6 | C13 | C20 | H35 | 0.6° | 0.2° |
| C13 | N6 | C12 | H33 | 0.1° | 0.0° |
| F17 | C7 | F18 | F19 | 112.6° | 120.0° |
| F17 | C7 | F18 | C14 | 123.0° | 120.0° |
| F17 | C7 | F19 | C14 | 121.8° | 120.0° |
| F17 | C7 | C14 | C15 | 130.6° | 90.0° |
| F17 | C7 | C14 | C21 | 49.0° | 90.0° |
| F18 | C7 | F19 | C14 | 125.1° | 120.0° |
| F18 | C7 | C14 | C15 | 10.3° | 149.9° |
| F18 | C7 | C14 | C21 | 169.3° | 30.0° |
| F19 | C7 | C14 | C15 | 110.9° | 29.9° |
| F19 | C7 | C14 | C21 | 69.5° | 150.0° |
| C7 | C14 | C15 | C13 | 179.6° | 180.0° |
| C7 | C14 | C15 | C21 | 179.6° | 179.9° |
| C7 | C14 | C21 | C22 | 179.9° | 180.0° |
| C7 | C14 | C15 | H34 | 0.4° | 0.0° |
| C7 | C14 | C21 | H36 | 0.1° | 0.0° |
| O16 | C10 | C11 | C12 | 179.3° | 180.0° |
| O16 | C10 | C11 | H32 | 0.7° | 0.1° |
| C10 | C11 | C12 | H32 | 180.0° | 179.9° |
| C10 | C11 | C12 | H33 | 179.7° | 180.0° |
| C13 | C15 | C14 | H34 | 180.0° | 179.9° |
| C13 | C15 | C14 | C21 | 0.7° | 0.1° |
| C15 | C13 | C20 | C22 | 1.2° | 0.1° |
| C15 | C13 | C20 | H35 | 178.9° | 180.0° |
| C20 | C13 | C15 | C14 | 1.2° | 0.1° |
| C13 | C20 | C22 | H35 | 180.0° | 179.9° |
| C13 | C20 | C22 | C21 | 0.7° | 0.0° |
| C20 | C13 | C15 | H34 | 178.8° | 180.0° |
| C13 | C20 | C22 | H37 | 179.4° | 180.0° |
| C15 | C14 | C21 | C22 | 0.2° | 0.1° |
| C15 | C14 | C21 | H36 | 179.8° | 180.0° |
| C14 | C21 | C22 | C20 | 0.2° | 0.0° |
| C14 | C21 | C22 | H36 | 180.0° | 180.0° |
| C21 | C14 | C15 | H34 | 179.2° | 180.0° |
| C14 | C21 | C22 | H37 | 179.8° | 180.0° |
| C20 | C22 | C21 | H37 | 180.0° | 180.0° |
| C20 | C22 | C21 | H36 | 179.8° | 180.0° |
| C21 | C22 | C20 | H35 | 179.3° | 179.9° |
| C23 | C24 | C25 | F29 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.7° | 0.1° |
| C24 | C23 | C28 | C27 | 0.3° | 0.0° |
| C23 | C24 | C25 | H38 | 179.3° | 180.0° |
| C24 | C23 | C28 | H41 | 179.7° | 180.0° |
| C28 | C23 | C24 | C25 | 0.4° | 0.0° |
| C28 | C23 | C24 | F29 | 179.6° | 180.0° |
| C23 | C28 | C27 | C26 | 0.5° | 0.0° |
| C23 | C28 | C27 | H41 | 180.0° | 180.0° |
| C23 | C28 | C27 | H40 | 179.5° | 179.9° |
| C24 | C25 | C26 | H38 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.9° | 0.0° |
| C24 | C25 | C26 | H39 | 179.1° | 180.0° |
| F29 | C24 | C25 | C26 | 179.2° | 180.0° |
| F29 | C24 | C25 | H38 | 0.8° | 0.0° |
| C25 | C26 | C27 | H39 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.9° | 0.0° |
| C25 | C26 | C27 | H40 | 179.2° | 180.0° |
| C26 | C27 | C28 | H40 | 180.0° | 179.9° |
| C27 | C26 | C25 | H38 | 179.1° | 180.0° |
| C26 | C27 | C28 | H41 | 179.5° | 180.0° |
| C28 | C27 | C26 | H39 | 179.1° | 180.0° |
| H32 | C11 | C12 | H33 | 0.3° | 0.1° |
| H35 | C20 | C22 | H37 | 0.6° | 0.0° |
| H36 | C21 | C22 | H37 | 0.2° | 0.0° |
| H38 | C25 | C26 | H39 | 0.9° | 0.0° |
| H39 | C26 | C27 | H40 | 0.8° | 0.1° |
| H40 | C27 | C28 | H41 | 0.5° | 0.1° |
| H30 | C8 | C9 | H31 | 1.2° | 0.1° |
