ICX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C23 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N25 | C23 | sing | 1.35Å | 1.37Å | |
| C23 | O24 | doub | 1.22Å | 1.25Å | |
| N25 | C26 | sing | 1.39Å | 1.35Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C27 | C26 | doub | 1.32Å | 1.31Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.51Å | 1.47Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.53Å | 1.48Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.53Å | 1.49Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.48Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| N33 | C31 | sing | 1.35Å | 1.36Å | |
| C31 | O32 | doub | 1.21Å | 1.24Å | |
| N33 | C34 | sing | 1.46Å | 1.43Å | |
| N33 | HN33 | sing | 0.97Å | 1.00Å | |
| C35 | C34 | sing | 1.51Å | 1.49Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| O36 | C35 | doub | 1.21Å | 1.23Å | |
| C35 | O37 | sing | 1.34Å | 1.36Å | |
| C38 | O37 | sing | 1.45Å | 1.42Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | I1 | sing | 2.09Å | 2.07Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C5 | C6 | I1 | 119.7° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C4 | C3 | C7 | 120.2° | 120.0° |
| C4 | C3 | C2 | 119.0° | 120.1° |
| C7 | C3 | C2 | 120.9° | 120.0° |
| C3 | C7 | C8 | 110.8° | 109.5° |
| C3 | C7 | H7 | 109.0° | 109.5° |
| C3 | C7 | H7A | 108.7° | 109.5° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C8 | C7 | H7A | 108.7° | 109.4° |
| C7 | C8 | C9 | 119.1° | 119.8° |
| C7 | C8 | C13 | 123.0° | 119.9° |
| H7 | C7 | H7A | 110.5° | 109.5° |
| C9 | C8 | C13 | 117.9° | 120.3° |
| C8 | C9 | C10 | 121.7° | 120.1° |
| C8 | C9 | H9 | 119.2° | 120.0° |
| C8 | C13 | C12 | 121.1° | 120.2° |
| C8 | C13 | H13 | 119.4° | 119.9° |
| C10 | C9 | H9 | 119.1° | 119.9° |
| C9 | C10 | C11 | 120.0° | 119.9° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.1° |
| C10 | C11 | C23 | 122.5° | 120.2° |
| C10 | C11 | C12 | 118.7° | 119.6° |
| C23 | C11 | C12 | 118.8° | 120.2° |
| C11 | C23 | N25 | 116.9° | 120.0° |
| C11 | C23 | O24 | 120.7° | 120.0° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.1° |
| C12 | C13 | H13 | 119.4° | 119.9° |
| N25 | C23 | O24 | 122.4° | 120.0° |
| C23 | N25 | C26 | 121.0° | 120.0° |
| C23 | N25 | HN25 | 119.5° | 120.0° |
| C26 | N25 | HN25 | 119.5° | 120.0° |
| N25 | C26 | C27 | 126.3° | 120.0° |
| N25 | C26 | H26 | 116.9° | 120.0° |
| C27 | C26 | H26 | 116.9° | 120.0° |
| C26 | C27 | C28 | 129.0° | 120.0° |
| C26 | C27 | H27 | 115.5° | 120.0° |
| C28 | C27 | H27 | 115.5° | 120.0° |
| C27 | C28 | C29 | 114.4° | 109.5° |
| C27 | C28 | H28 | 107.9° | 109.5° |
| C27 | C28 | H28A | 106.7° | 109.5° |
| C29 | C28 | H28 | 107.9° | 109.5° |
| C29 | C28 | H28A | 106.8° | 109.5° |
| C28 | C29 | C30 | 109.1° | 109.5° |
| C28 | C29 | H29 | 109.6° | 109.5° |
| C28 | C29 | H29A | 109.7° | 109.5° |
| H28 | C28 | H28A | 113.4° | 109.5° |
| C30 | C29 | H29 | 109.6° | 109.4° |
| C30 | C29 | H29A | 109.7° | 109.4° |
| C29 | C30 | C31 | 110.7° | 109.5° |
| C29 | C30 | H30 | 109.0° | 109.5° |
| C29 | C30 | H30A | 108.8° | 109.4° |
| H29 | C29 | H29A | 109.2° | 109.5° |
| C31 | C30 | H30 | 109.1° | 109.5° |
| C31 | C30 | H30A | 108.7° | 109.5° |
| C30 | C31 | N33 | 110.1° | 120.0° |
| C30 | C31 | O32 | 124.8° | 120.0° |
| H30 | C30 | H30A | 110.5° | 109.5° |
| N33 | C31 | O32 | 125.1° | 120.0° |
| C31 | N33 | C34 | 123.2° | 120.0° |
| C31 | N33 | HN33 | 118.4° | 120.0° |
| C34 | N33 | HN33 | 118.4° | 120.0° |
| N33 | C34 | C35 | 109.6° | 109.5° |
| N33 | C34 | H34 | 109.4° | 109.5° |
| N33 | C34 | H34A | 109.4° | 109.5° |
| C35 | C34 | H34 | 109.4° | 109.4° |
| C35 | C34 | H34A | 109.4° | 109.4° |
| C34 | C35 | O36 | 125.3° | 120.0° |
| C34 | C35 | O37 | 107.3° | 120.0° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| O36 | C35 | O37 | 127.4° | 120.1° |
| C35 | O37 | C38 | 114.9° | 117.0° |
| O37 | C38 | H38 | 109.5° | 109.5° |
| O37 | C38 | H38A | 109.5° | 109.5° |
| O37 | C38 | H38B | 109.4° | 109.5° |
| H38 | C38 | H38A | 109.5° | 109.5° |
| H38 | C38 | H38B | 109.5° | 109.4° |
| H38A | C38 | H38B | 109.5° | 109.4° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C2 | C1 | C6 | 118.4° | 120.0° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C1 | C6 | I1 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C7 | 179.2° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | I1 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | I1 | 179.9° | 179.7° |
| C5 | C6 | C1 | H1 | 179.9° | 179.9° |
| H5 | C5 | C4 | C3 | 179.9° | 179.8° |
| H5 | C5 | C4 | H4 | 0.1° | 0.3° |
| H5 | C5 | C6 | C1 | 179.9° | 179.8° |
| H5 | C5 | C6 | I1 | 0.2° | 0.0° |
| C4 | C3 | C7 | C2 | 179.5° | 180.0° |
| C4 | C3 | C7 | C8 | 106.4° | 90.0° |
| C4 | C3 | C7 | H7 | 13.6° | 150.0° |
| C4 | C3 | C7 | H7A | 134.2° | 30.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| H4 | C4 | C3 | C7 | 0.8° | 0.1° |
| H4 | C4 | C3 | C2 | 179.7° | 180.0° |
| C3 | C7 | C8 | H7 | 120.0° | 120.0° |
| C3 | C7 | C8 | H7A | 119.5° | 120.0° |
| C3 | C7 | H7 | H7A | 119.5° | 120.0° |
| C3 | C7 | C8 | C9 | 80.5° | 89.7° |
| C3 | C7 | C8 | C13 | 99.3° | 90.0° |
| C7 | C3 | C2 | C1 | 179.2° | 179.9° |
| C7 | C3 | C2 | H2 | 0.9° | 0.0° |
| C2 | C3 | C7 | C8 | 73.1° | 90.0° |
| C2 | C3 | C7 | H7 | 166.9° | 30.0° |
| C2 | C3 | C7 | H7A | 46.4° | 150.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C8 | C7 | H7 | H7A | 119.4° | 120.0° |
| C7 | C8 | C9 | C13 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 0.1° | 0.0° |
| C7 | C8 | C13 | C12 | 180.0° | 179.7° |
| C7 | C8 | C13 | H13 | 0.0° | 0.0° |
| H7 | C7 | C8 | C9 | 39.5° | 150.2° |
| H7 | C7 | C8 | C13 | 140.7° | 30.0° |
| H7A | C7 | C8 | C9 | 160.0° | 30.3° |
| H7A | C7 | C8 | C13 | 20.2° | 150.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.6° |
| C9 | C8 | C13 | H13 | 179.9° | 179.7° |
| C13 | C8 | C9 | C10 | 0.1° | 0.3° |
| C13 | C8 | C9 | H9 | 179.9° | 179.7° |
| C8 | C13 | C12 | C11 | 0.0° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.7° |
| C8 | C13 | C12 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C23 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| C10 | C11 | C23 | C12 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C10 | C11 | C23 | N25 | 17.0° | 180.0° |
| C10 | C11 | C23 | O24 | 163.8° | 0.0° |
| H10 | C10 | C11 | C23 | 0.0° | 0.0° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| C23 | C11 | C12 | C13 | 180.0° | 179.7° |
| C23 | C11 | C12 | H12 | 0.0° | 0.0° |
| C11 | C23 | N25 | O24 | 179.2° | 180.0° |
| C11 | C23 | N25 | C26 | 178.7° | 180.0° |
| C11 | C23 | N25 | HN25 | 1.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C12 | C11 | C23 | N25 | 162.8° | 0.0° |
| C12 | C11 | C23 | O24 | 16.4° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C23 | N25 | C26 | HN25 | 180.0° | 180.0° |
| C23 | N25 | C26 | C27 | 142.5° | 175.2° |
| C23 | N25 | C26 | H26 | 37.5° | 4.8° |
| O24 | C23 | N25 | C26 | 0.5° | 0.0° |
| O24 | C23 | N25 | HN25 | 179.5° | 180.0° |
| N25 | C26 | C27 | H26 | 180.0° | 180.0° |
| N25 | C26 | C27 | C28 | 0.6° | 6.0° |
| N25 | C26 | C27 | H27 | 179.4° | 174.0° |
| HN25 | N25 | C26 | C27 | 37.5° | 4.8° |
| HN25 | N25 | C26 | H26 | 142.5° | 175.2° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 88.9° | 125.9° |
| C26 | C27 | C28 | H28 | 31.1° | 114.0° |
| C26 | C27 | C28 | H28A | 153.3° | 6.0° |
| H26 | C26 | C27 | C28 | 179.4° | 174.0° |
| H26 | C26 | C27 | H27 | 0.6° | 6.0° |
| C27 | C28 | C29 | H28 | 120.0° | 120.0° |
| C27 | C28 | C29 | H28A | 117.8° | 120.0° |
| C27 | C28 | H28 | H28A | 118.0° | 120.0° |
| C27 | C28 | C29 | C30 | 151.2° | 180.0° |
| C27 | C28 | C29 | H29 | 88.8° | 60.0° |
| C27 | C28 | C29 | H29A | 31.1° | 60.0° |
| H27 | C27 | C28 | C29 | 91.1° | 54.1° |
| H27 | C27 | C28 | H28 | 148.9° | 66.0° |
| H27 | C27 | C28 | H28A | 26.8° | 174.1° |
| C29 | C28 | H28 | H28A | 118.0° | 120.0° |
| C28 | C29 | C30 | H29 | 120.0° | 120.0° |
| C28 | C29 | C30 | H29A | 120.1° | 120.0° |
| C28 | C29 | H29 | H29A | 120.2° | 120.0° |
| C28 | C29 | C30 | C31 | 88.7° | 180.0° |
| C28 | C29 | C30 | H30 | 31.3° | 60.0° |
| C28 | C29 | C30 | H30A | 151.9° | 60.0° |
| H28 | C28 | C29 | C30 | 31.2° | 60.0° |
| H28 | C28 | C29 | H29 | 151.2° | 179.9° |
| H28 | C28 | C29 | H29A | 88.9° | 60.0° |
| H28A | C28 | C29 | C30 | 90.9° | 60.0° |
| H28A | C28 | C29 | H29 | 29.0° | 60.0° |
| H28A | C28 | C29 | H29A | 148.9° | 180.0° |
| C30 | C29 | H29 | H29A | 120.1° | 120.0° |
| C29 | C30 | C31 | H30 | 120.0° | 120.0° |
| C29 | C30 | C31 | H30A | 119.5° | 120.0° |
| C29 | C30 | H30 | H30A | 119.5° | 120.0° |
| C29 | C30 | C31 | N33 | 142.1° | 180.0° |
| C29 | C30 | C31 | O32 | 37.6° | 0.0° |
| H29 | C29 | C30 | C31 | 151.3° | 60.0° |
| H29 | C29 | C30 | H30 | 88.7° | 180.0° |
| H29 | C29 | C30 | H30A | 31.9° | 60.0° |
| H29A | C29 | C30 | C31 | 31.5° | 60.0° |
| H29A | C29 | C30 | H30 | 151.5° | 60.0° |
| H29A | C29 | C30 | H30A | 88.0° | 180.0° |
| C31 | C30 | H30 | H30A | 119.5° | 120.0° |
| C30 | C31 | N33 | O32 | 179.7° | 180.0° |
| C30 | C31 | N33 | C34 | 179.4° | 180.0° |
| C30 | C31 | N33 | HN33 | 0.5° | 0.0° |
| H30 | C30 | C31 | N33 | 97.9° | 59.9° |
| H30 | C30 | C31 | O32 | 82.4° | 120.0° |
| H30A | C30 | C31 | N33 | 22.6° | 60.1° |
| H30A | C30 | C31 | O32 | 157.0° | 120.0° |
| C31 | N33 | C34 | HN33 | 180.0° | 180.0° |
| C31 | N33 | C34 | C35 | 121.2° | 180.0° |
| C31 | N33 | C34 | H34 | 118.8° | 60.0° |
| C31 | N33 | C34 | H34A | 1.3° | 60.0° |
| O32 | C31 | N33 | C34 | 0.2° | 0.0° |
| O32 | C31 | N33 | HN33 | 179.8° | 180.0° |
| N33 | C34 | C35 | H34 | 120.0° | 120.0° |
| N33 | C34 | C35 | H34A | 120.0° | 120.0° |
| N33 | C34 | H34 | H34A | 120.0° | 120.1° |
| N33 | C34 | C35 | O36 | 31.9° | 0.0° |
| N33 | C34 | C35 | O37 | 147.6° | 180.0° |
| HN33 | N33 | C34 | C35 | 58.8° | 0.0° |
| HN33 | N33 | C34 | H34 | 61.2° | 120.0° |
| HN33 | N33 | C34 | H34A | 178.8° | 120.0° |
| C35 | C34 | H34 | H34A | 119.9° | 120.0° |
| C34 | C35 | O36 | O37 | 179.4° | 179.9° |
| C34 | C35 | O37 | C38 | 179.9° | 180.0° |
| H34 | C34 | C35 | O36 | 151.9° | 120.0° |
| H34 | C34 | C35 | O37 | 27.6° | 60.0° |
| H34A | C34 | C35 | O36 | 88.1° | 120.0° |
| H34A | C34 | C35 | O37 | 92.4° | 59.9° |
| O36 | C35 | O37 | C38 | 0.4° | 0.0° |
| C35 | O37 | C38 | H38 | 8.4° | 60.0° |
| C35 | O37 | C38 | H38A | 111.6° | 180.0° |
| C35 | O37 | C38 | H38B | 128.4° | 60.0° |
| O37 | C38 | H38 | H38A | 120.0° | 120.0° |
| O37 | C38 | H38 | H38B | 120.0° | 120.0° |
| O37 | C38 | H38A | H38B | 120.0° | 120.0° |
| H38 | C38 | H38A | H38B | 120.0° | 120.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | I1 | 179.8° | 179.7° |
| H2 | C2 | C1 | C6 | 179.8° | 180.0° |
| H2 | C2 | C1 | H1 | 0.2° | 0.1° |
| H1 | C1 | C6 | I1 | 0.2° | 0.2° |
