4I5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | CL1 | sing | 1.74Å | 1.72Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C14 | sing | 1.35Å | 1.37Å | |
| O1 | C14 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C14 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 118.9° | 119.9° |
| CL1 | C1 | C6 | 119.8° | 119.8° |
| C2 | C1 | C6 | 121.2° | 120.3° |
| C1 | C2 | C3 | 120.6° | 120.7° |
| C1 | C2 | H2 | 119.7° | 119.6° |
| C1 | C6 | C5 | 119.3° | 119.7° |
| C1 | C6 | H6 | 120.4° | 120.2° |
| N1 | C14 | O1 | 119.4° | 120.0° |
| N1 | C14 | C9 | 115.1° | 120.1° |
| C14 | N1 | HN1 | 120.0° | 120.1° |
| C14 | N1 | HN1A | 120.0° | 120.0° |
| O1 | C14 | C9 | 125.5° | 120.0° |
| C2 | C3 | C4 | 117.6° | 119.9° |
| C3 | C2 | H2 | 119.7° | 119.7° |
| C2 | C3 | H3 | 121.2° | 120.0° |
| C4 | N2 | C8 | 111.0° | 110.0° |
| N2 | C4 | C3 | 129.5° | 133.4° |
| N2 | C4 | C5 | 107.0° | 107.1° |
| C4 | N2 | HN2 | 124.5° | 125.0° |
| N2 | C8 | C7 | 107.8° | 109.6° |
| N2 | C8 | C9 | 119.6° | 125.3° |
| C8 | N2 | HN2 | 124.5° | 125.0° |
| C3 | C4 | C5 | 123.5° | 119.5° |
| C4 | C3 | H3 | 121.2° | 120.0° |
| C4 | C5 | C6 | 117.9° | 119.9° |
| C4 | C5 | C7 | 107.5° | 106.0° |
| C6 | C5 | C7 | 134.6° | 134.1° |
| C5 | C6 | H6 | 120.4° | 120.2° |
| C5 | C7 | C8 | 106.7° | 107.3° |
| C5 | C7 | C13 | 125.8° | 126.6° |
| C8 | C7 | C13 | 127.5° | 126.1° |
| C7 | C8 | C9 | 132.5° | 125.1° |
| C7 | C13 | C12 | 115.7° | 109.4° |
| C7 | C13 | H13 | 107.9° | 109.5° |
| C7 | C13 | H13A | 107.9° | 109.5° |
| C8 | C9 | C10 | 113.1° | 109.5° |
| C8 | C9 | C14 | 115.3° | 109.4° |
| C8 | C9 | H9 | 105.2° | 109.5° |
| C10 | C9 | C14 | 112.4° | 109.5° |
| C9 | C10 | C11 | 116.1° | 109.8° |
| C10 | C9 | H9 | 104.8° | 109.5° |
| C9 | C10 | H10 | 107.8° | 109.4° |
| C9 | C10 | H10A | 107.8° | 109.4° |
| C14 | C9 | H9 | 104.8° | 109.5° |
| C10 | C11 | C12 | 115.5° | 110.5° |
| C11 | C10 | H10 | 107.8° | 109.4° |
| C11 | C10 | H10A | 107.8° | 109.4° |
| C10 | C11 | H11 | 107.9° | 109.2° |
| C10 | C11 | H11A | 107.9° | 109.3° |
| C11 | C12 | C13 | 114.4° | 109.5° |
| C12 | C11 | H11 | 107.9° | 109.3° |
| C12 | C11 | H11A | 107.9° | 109.3° |
| C11 | C12 | H12 | 108.2° | 109.5° |
| C11 | C12 | H12A | 108.2° | 109.5° |
| C13 | C12 | H12 | 108.2° | 109.5° |
| C13 | C12 | H12A | 108.2° | 109.5° |
| C12 | C13 | H13 | 107.9° | 109.5° |
| C12 | C13 | H13A | 107.9° | 109.5° |
| HN1 | N1 | HN1A | 120.0° | 119.9° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.2° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C6 | 179.7° | 179.6° |
| CL1 | C1 | C2 | C3 | 180.0° | 179.9° |
| CL1 | C1 | C6 | C5 | 179.5° | 179.7° |
| CL1 | C1 | C2 | H2 | 0.0° | 0.1° |
| CL1 | C1 | C6 | H6 | 0.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.7° |
| C1 | C2 | C3 | H3 | 179.0° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | C7 | 179.9° | 179.6° |
| C6 | C1 | C2 | H2 | 179.6° | 179.7° |
| N1 | C14 | O1 | C9 | 179.2° | 179.9° |
| N1 | C14 | C9 | C8 | 179.9° | 29.0° |
| N1 | C14 | C9 | C10 | 48.5° | 149.0° |
| C14 | N1 | HN1 | HN1A | 180.0° | 180.0° |
| N1 | C14 | C9 | H9 | 64.7° | 90.9° |
| O1 | C14 | C9 | C8 | 0.6° | 151.0° |
| O1 | C14 | C9 | C10 | 132.2° | 31.0° |
| O1 | C14 | N1 | HN1 | 0.0° | 0.0° |
| O1 | C14 | N1 | HN1A | 180.0° | 180.0° |
| O1 | C14 | C9 | H9 | 114.5° | 89.0° |
| C2 | C3 | C4 | N2 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C4 | N2 | C8 | HN2 | 180.0° | 180.0° |
| N2 | C4 | C3 | C5 | 179.1° | 180.0° |
| N2 | C4 | C5 | C6 | 179.9° | 179.6° |
| N2 | C4 | C5 | C7 | 0.1° | 0.1° |
| C4 | N2 | C8 | C7 | 0.7° | 0.2° |
| C4 | N2 | C8 | C9 | 179.0° | 179.3° |
| N2 | C4 | C3 | H3 | 0.3° | 0.0° |
| C8 | N2 | C4 | C3 | 178.9° | 180.0° |
| C8 | N2 | C4 | C5 | 0.3° | 0.0° |
| N2 | C8 | C7 | C5 | 0.7° | 0.3° |
| N2 | C8 | C7 | C9 | 178.0° | 179.5° |
| N2 | C8 | C7 | C13 | 179.8° | 179.1° |
| N2 | C8 | C9 | C10 | 136.2° | 133.5° |
| N2 | C8 | C9 | C14 | 92.5° | 106.5° |
| N2 | C8 | C9 | H9 | 22.4° | 13.4° |
| C3 | C4 | C5 | C6 | 0.7° | 0.4° |
| C3 | C4 | C5 | C7 | 179.4° | 179.9° |
| C4 | C3 | C2 | H2 | 179.0° | 179.9° |
| C3 | C4 | N2 | HN2 | 1.1° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 179.6° |
| C4 | C5 | C7 | C8 | 0.5° | 0.2° |
| C4 | C5 | C7 | C13 | 179.6° | 179.2° |
| C5 | C4 | N2 | HN2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H3 | 178.8° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.6° |
| C6 | C5 | C7 | C8 | 179.6° | 179.4° |
| C6 | C5 | C7 | C13 | 0.5° | 1.2° |
| C5 | C7 | C8 | C13 | 179.1° | 179.4° |
| C5 | C7 | C8 | C9 | 178.7° | 179.3° |
| C5 | C7 | C13 | C12 | 134.9° | 152.8° |
| C7 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C7 | C13 | H13 | 104.2° | 32.8° |
| C5 | C7 | C13 | H13A | 13.9° | 87.2° |
| C7 | C8 | C9 | C10 | 41.7° | 47.1° |
| C7 | C8 | C9 | C14 | 89.6° | 72.9° |
| C8 | C7 | C13 | C12 | 46.2° | 27.9° |
| C7 | C8 | N2 | HN2 | 179.3° | 179.8° |
| C7 | C8 | C9 | H9 | 155.5° | 167.1° |
| C8 | C7 | C13 | H13 | 74.7° | 147.9° |
| C8 | C7 | C13 | H13A | 167.2° | 92.0° |
| C13 | C7 | C8 | C9 | 2.2° | 1.3° |
| C7 | C13 | C12 | C11 | 66.2° | 89.0° |
| C7 | C13 | C12 | H13 | 120.9° | 120.0° |
| C7 | C13 | C12 | H13A | 120.9° | 119.9° |
| C7 | C13 | C12 | H12 | 54.5° | 151.0° |
| C7 | C13 | C12 | H12A | 173.0° | 31.0° |
| C7 | C13 | H13 | H13A | 117.2° | 120.0° |
| C8 | C9 | C10 | C14 | 132.7° | 120.0° |
| C8 | C9 | C10 | H9 | 114.1° | 120.0° |
| C8 | C9 | C14 | H9 | 115.1° | 120.0° |
| C8 | C9 | C10 | C11 | 64.2° | 89.1° |
| C9 | C8 | N2 | HN2 | 1.0° | 0.7° |
| C8 | C9 | C10 | H10 | 56.8° | 31.0° |
| C8 | C9 | C10 | H10A | 174.8° | 150.9° |
| C10 | C9 | C14 | H9 | 113.2° | 120.0° |
| C9 | C10 | C11 | H10 | 121.0° | 120.1° |
| C9 | C10 | C11 | H10A | 121.0° | 120.0° |
| C9 | C10 | C11 | C12 | 75.5° | 33.6° |
| C9 | C10 | H10 | H10A | 117.0° | 119.8° |
| C9 | C10 | C11 | H11 | 163.6° | 153.9° |
| C9 | C10 | C11 | H11A | 45.4° | 86.6° |
| C14 | C9 | C10 | C11 | 68.5° | 30.9° |
| C9 | C14 | N1 | HN1 | 179.3° | 180.0° |
| C9 | C14 | N1 | HN1A | 0.7° | 0.1° |
| C14 | C9 | C10 | H10 | 170.5° | 151.0° |
| C14 | C9 | C10 | H10A | 52.5° | 89.2° |
| C10 | C11 | C12 | H11 | 120.9° | 120.2° |
| C10 | C11 | C12 | H11A | 120.9° | 120.3° |
| C10 | C11 | C12 | C13 | 74.3° | 61.3° |
| C11 | C10 | C9 | H9 | 178.2° | 150.9° |
| C11 | C10 | H10 | H10A | 117.0° | 119.9° |
| C10 | C11 | H11 | H11A | 117.2° | 119.5° |
| C10 | C11 | C12 | H12 | 46.4° | 178.6° |
| C10 | C11 | C12 | H12A | 165.0° | 58.7° |
| C11 | C12 | C13 | H12 | 120.7° | 120.1° |
| C11 | C12 | C13 | H12A | 120.7° | 120.0° |
| C12 | C11 | C10 | H10 | 45.5° | 86.5° |
| C12 | C11 | C10 | H10A | 163.5° | 153.7° |
| C12 | C11 | H11 | H11A | 117.3° | 119.5° |
| C11 | C12 | H12 | H12A | 117.7° | 119.9° |
| C11 | C12 | C13 | H13 | 54.6° | 151.0° |
| C11 | C12 | C13 | H13A | 172.8° | 31.0° |
| C13 | C12 | C11 | H11 | 164.9° | 58.9° |
| C13 | C12 | C11 | H11A | 46.6° | 178.4° |
| C13 | C12 | H12 | H12A | 117.8° | 120.0° |
| C12 | C13 | H13 | H13A | 117.2° | 120.0° |
| H2 | C2 | C3 | H3 | 1.0° | 0.0° |
| H9 | C9 | C10 | H10 | 57.3° | 89.0° |
| H9 | C9 | C10 | H10A | 60.8° | 30.8° |
| H10 | C10 | C11 | H11 | 75.4° | 33.8° |
| H10 | C10 | C11 | H11A | 166.4° | 153.3° |
| H10A | C10 | C11 | H11 | 42.6° | 86.1° |
| H10A | C10 | C11 | H11A | 75.6° | 33.4° |
| H11 | C11 | C12 | H12 | 74.4° | 61.2° |
| H11 | C11 | C12 | H12A | 44.1° | 178.9° |
| H11A | C11 | C12 | H12 | 167.3° | 58.3° |
| H11A | C11 | C12 | H12A | 74.1° | 61.6° |
| H12 | C12 | C13 | H13 | 175.3° | 31.0° |
| H12 | C12 | C13 | H13A | 66.5° | 89.1° |
| H12A | C12 | C13 | H13 | 66.1° | 89.0° |
| H12A | C12 | C13 | H13A | 52.1° | 151.0° |
