I0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.36Å | 1.35Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C10 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | trip | 1.14Å | 1.14Å | |
| C14 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C8 | 121.8° | 120.0° |
| O1 | C7 | C6 | 118.3° | 120.1° |
| C7 | O1 | H6 | 109.5° | 114.0° |
| C7 | C8 | C9 | 119.4° | 119.9° |
| C8 | C7 | C6 | 119.7° | 119.9° |
| C7 | C8 | H7 | 120.3° | 120.0° |
| C8 | C9 | C4 | 121.9° | 120.1° |
| C9 | C8 | H7 | 120.3° | 120.1° |
| C8 | C9 | H8 | 119.1° | 119.9° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C7 | C6 | H5 | 119.7° | 120.1° |
| C9 | C4 | C5 | 117.7° | 120.1° |
| C9 | C4 | C3 | 121.2° | 120.0° |
| C4 | C9 | H8 | 119.1° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C6 | C5 | H4 | 119.7° | 120.0° |
| C5 | C6 | H5 | 119.7° | 120.0° |
| C5 | C4 | C3 | 121.0° | 119.9° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| C4 | C3 | C2 | 114.2° | 109.4° |
| C4 | C3 | H3 | 108.3° | 109.5° |
| C4 | C3 | H2 | 108.3° | 109.5° |
| C3 | C2 | C1 | 114.9° | 109.4° |
| C3 | C2 | C10 | 111.7° | 109.4° |
| C2 | C3 | H3 | 108.3° | 109.4° |
| C2 | C3 | H2 | 108.3° | 109.6° |
| C3 | C2 | H1 | 106.3° | 109.5° |
| C1 | C2 | C10 | 110.3° | 109.5° |
| C2 | C1 | N1 | 176.1° | 180.0° |
| C1 | C2 | H1 | 106.8° | 109.5° |
| C2 | C10 | C15 | 118.4° | 120.0° |
| C2 | C10 | C11 | 123.1° | 119.9° |
| C10 | C2 | H1 | 106.3° | 109.5° |
| C14 | C15 | C10 | 120.8° | 120.1° |
| C15 | C14 | C13 | 119.8° | 119.9° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C14 | C15 | H13 | 119.6° | 120.0° |
| C15 | C10 | C11 | 118.4° | 120.1° |
| C10 | C15 | H13 | 119.6° | 120.0° |
| C14 | C13 | O2 | 118.8° | 120.0° |
| C14 | C13 | C12 | 120.4° | 119.9° |
| C13 | C14 | H12 | 120.1° | 120.1° |
| C10 | C11 | C12 | 121.2° | 120.1° |
| C10 | C11 | H9 | 119.4° | 119.9° |
| O2 | C13 | C12 | 120.8° | 120.1° |
| C13 | O2 | H11 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C13 | C12 | H10 | 120.4° | 120.0° |
| C12 | C11 | H9 | 119.4° | 120.0° |
| C11 | C12 | H10 | 120.3° | 120.0° |
| H3 | C3 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C8 | C6 | 174.4° | 179.9° |
| O1 | C7 | C8 | C9 | 175.9° | 179.7° |
| O1 | C7 | C6 | C5 | 174.1° | 180.0° |
| O1 | C7 | C6 | H5 | 5.9° | 0.1° |
| O1 | C7 | C8 | H7 | 4.1° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | C4 | 3.7° | 0.6° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C8 | C7 | C6 | H5 | 179.5° | 180.0° |
| C7 | C8 | C9 | H8 | 176.3° | 180.0° |
| C8 | C7 | O1 | H6 | 180.0° | 90.0° |
| C9 | C8 | C7 | C6 | 1.5° | 0.3° |
| C8 | C9 | C4 | H8 | 180.0° | 179.4° |
| C8 | C9 | C4 | C5 | 3.8° | 0.6° |
| C8 | C9 | C4 | C3 | 177.8° | 179.7° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H4 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 178.5° | 180.0° |
| C6 | C7 | O1 | H6 | 5.5° | 90.0° |
| C9 | C4 | C5 | C6 | 1.7° | 0.3° |
| C9 | C4 | C5 | C3 | 178.4° | 179.7° |
| C9 | C4 | C3 | C2 | 82.8° | 90.3° |
| C9 | C4 | C5 | H4 | 178.3° | 179.7° |
| C4 | C9 | C8 | H7 | 176.2° | 179.7° |
| C9 | C4 | C3 | H3 | 37.9° | 29.6° |
| C9 | C4 | C3 | H2 | 156.5° | 149.7° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 95.5° | 90.0° |
| C4 | C5 | C6 | H5 | 179.6° | 180.0° |
| C5 | C4 | C9 | H8 | 176.2° | 180.0° |
| C5 | C4 | C3 | H3 | 143.8° | 150.0° |
| C5 | C4 | C3 | H2 | 25.2° | 30.0° |
| C4 | C3 | C2 | H3 | 120.7° | 119.9° |
| C4 | C3 | C2 | H2 | 120.7° | 120.0° |
| C4 | C3 | C2 | C1 | 68.0° | 65.1° |
| C4 | C3 | C2 | C10 | 165.4° | 175.0° |
| C3 | C4 | C5 | H4 | 0.1° | 0.0° |
| C3 | C4 | C9 | H8 | 2.2° | 0.3° |
| C4 | C3 | H3 | H2 | 117.8° | 120.0° |
| C4 | C3 | C2 | H1 | 49.8° | 55.0° |
| C3 | C2 | C1 | C10 | 127.3° | 119.9° |
| C3 | C2 | C1 | H1 | 117.6° | 120.1° |
| C3 | C2 | C10 | H1 | 115.5° | 120.0° |
| C3 | C2 | C10 | C15 | 75.7° | 60.3° |
| C3 | C2 | C1 | N1 | 5.1° | 174.9° |
| C3 | C2 | C10 | C11 | 107.5° | 120.1° |
| C2 | C3 | H3 | H2 | 117.9° | 120.1° |
| C1 | C2 | C10 | H1 | 115.4° | 120.1° |
| C1 | C2 | C10 | C15 | 155.3° | 59.6° |
| C1 | C2 | C10 | C11 | 21.6° | 120.0° |
| C1 | C2 | C3 | H3 | 171.3° | 175.0° |
| C1 | C2 | C3 | H2 | 52.7° | 54.9° |
| C2 | C10 | C15 | C14 | 179.4° | 179.7° |
| C2 | C10 | C15 | C11 | 177.0° | 179.7° |
| C10 | C2 | C1 | N1 | 122.3° | 65.2° |
| C2 | C10 | C11 | C12 | 178.4° | 179.9° |
| C2 | C10 | C11 | H9 | 1.7° | 0.0° |
| C10 | C2 | C3 | H3 | 44.7° | 55.1° |
| C10 | C2 | C3 | H2 | 73.9° | 65.0° |
| C2 | C10 | C15 | H13 | 0.6° | 0.3° |
| C14 | C15 | C10 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.7° |
| C14 | C15 | C10 | C11 | 2.4° | 0.1° |
| C15 | C14 | C13 | O2 | 179.8° | 179.7° |
| C15 | C14 | C13 | C12 | 0.3° | 0.3° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | C12 | 4.8° | 0.3° |
| C10 | C15 | C14 | H12 | 179.9° | 179.8° |
| C15 | C10 | C11 | H9 | 175.2° | 179.6° |
| C15 | C10 | C2 | H1 | 39.9° | 179.7° |
| N1 | C1 | C2 | H1 | 122.6° | 54.9° |
| C14 | C13 | O2 | C12 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 2.0° | 0.5° |
| C14 | C13 | C12 | H10 | 178.0° | 179.9° |
| C14 | C13 | O2 | H11 | 180.0° | 90.0° |
| C13 | C14 | C15 | H13 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 4.6° | 0.5° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 175.4° | 179.9° |
| C11 | C10 | C2 | H1 | 137.0° | 0.0° |
| C11 | C10 | C15 | H13 | 177.6° | 180.0° |
| O2 | C13 | C12 | C11 | 177.9° | 179.5° |
| O2 | C13 | C14 | H12 | 0.3° | 0.0° |
| O2 | C13 | C12 | H10 | 2.1° | 0.1° |
| C13 | C12 | C11 | H10 | 180.0° | 179.4° |
| C12 | C13 | C14 | H12 | 179.7° | 180.0° |
| C13 | C12 | C11 | H9 | 175.3° | 179.4° |
| C12 | C13 | O2 | H11 | 0.0° | 90.0° |
| H12 | C14 | C15 | H13 | 0.1° | 0.3° |
| H4 | C5 | C6 | H5 | 0.4° | 0.0° |
| H9 | C11 | C12 | H10 | 4.7° | 0.0° |
| H7 | C8 | C9 | H8 | 3.7° | 0.3° |
| H3 | C3 | C2 | H1 | 70.9° | 64.9° |
| H2 | C3 | C2 | H1 | 170.5° | 175.0° |
