I2B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C15 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.76Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.47Å | 1.48Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | trip | 1.14Å | 1.14Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.37Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C15 | 121.1° | 120.0° |
| O1 | C1 | C2 | 119.2° | 120.1° |
| C1 | O1 | H6 | 109.5° | 114.0° |
| C1 | C15 | C14 | 119.8° | 119.9° |
| C15 | C1 | C2 | 119.7° | 119.9° |
| C1 | C15 | H5 | 120.1° | 120.1° |
| C15 | C14 | C4 | 121.3° | 120.1° |
| C14 | C15 | H5 | 120.1° | 120.0° |
| C15 | C14 | H12 | 119.3° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | H7 | 120.2° | 120.1° |
| C14 | C4 | C3 | 117.7° | 120.1° |
| C14 | C4 | C5 | 121.7° | 119.9° |
| C4 | C14 | H12 | 119.4° | 120.0° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C3 | C2 | H7 | 120.2° | 120.0° |
| C2 | C3 | H8 | 119.0° | 120.0° |
| CL1 | C13 | C8 | 121.5° | 120.0° |
| CL1 | C13 | C12 | 116.8° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C4 | C3 | H8 | 119.0° | 120.0° |
| C4 | C5 | C6 | 113.7° | 109.5° |
| C4 | C5 | H1 | 108.4° | 109.5° |
| C4 | C5 | H2 | 108.4° | 109.4° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C5 | C6 | C8 | 112.3° | 109.5° |
| C6 | C5 | H1 | 108.4° | 109.4° |
| C6 | C5 | H2 | 108.4° | 109.4° |
| C5 | C6 | H3 | 107.4° | 109.5° |
| C7 | C6 | C8 | 110.2° | 109.5° |
| C6 | C7 | N1 | 174.5° | 179.9° |
| C7 | C6 | H3 | 107.8° | 109.5° |
| C6 | C8 | C13 | 120.7° | 119.9° |
| C6 | C8 | C9 | 121.5° | 120.0° |
| C8 | C6 | H3 | 107.3° | 109.5° |
| C8 | C13 | C12 | 121.6° | 120.0° |
| C13 | C8 | C9 | 117.7° | 120.1° |
| C13 | C12 | C11 | 119.4° | 119.9° |
| C13 | C12 | H11 | 120.3° | 120.0° |
| C8 | C9 | C10 | 121.3° | 120.1° |
| C8 | C9 | H9 | 119.3° | 120.0° |
| C12 | C11 | C10 | 120.6° | 119.9° |
| C12 | C11 | O2 | 118.9° | 120.0° |
| C11 | C12 | H11 | 120.3° | 120.1° |
| C9 | C10 | C11 | 119.3° | 120.0° |
| C9 | C10 | H4 | 120.4° | 120.0° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C10 | C11 | O2 | 120.5° | 120.0° |
| C11 | C10 | H4 | 120.3° | 120.0° |
| C11 | O2 | H10 | 109.5° | 114.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C15 | C2 | 179.6° | 179.7° |
| O1 | C1 | C15 | C14 | 179.2° | 180.0° |
| O1 | C1 | C2 | C3 | 177.1° | 179.7° |
| O1 | C1 | C15 | H5 | 0.8° | 0.3° |
| O1 | C1 | C2 | H7 | 2.9° | 0.4° |
| C1 | C15 | C14 | H5 | 180.0° | 179.7° |
| C1 | C15 | C14 | C4 | 0.5° | 0.0° |
| C15 | C1 | C2 | C3 | 3.2° | 0.6° |
| C15 | C1 | O1 | H6 | 180.0° | 90.0° |
| C15 | C1 | C2 | H7 | 176.8° | 180.0° |
| C1 | C15 | C14 | H12 | 179.5° | 180.0° |
| C14 | C15 | C1 | C2 | 1.1° | 0.3° |
| C15 | C14 | C4 | H12 | 180.0° | 180.0° |
| C15 | C14 | C4 | C3 | 0.0° | 0.0° |
| C15 | C14 | C4 | C5 | 179.6° | 179.7° |
| C1 | C2 | C3 | H7 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 3.8° | 0.6° |
| C2 | C1 | C15 | H5 | 178.8° | 179.9° |
| C2 | C1 | O1 | H6 | 0.4° | 89.6° |
| C1 | C2 | C3 | H8 | 176.2° | 179.4° |
| C14 | C4 | C3 | C2 | 2.1° | 0.3° |
| C14 | C4 | C3 | C5 | 179.6° | 179.8° |
| C14 | C4 | C5 | C6 | 71.2° | 90.3° |
| C14 | C4 | C5 | H1 | 49.4° | 29.7° |
| C14 | C4 | C5 | H2 | 168.1° | 149.8° |
| C4 | C14 | C15 | H5 | 179.5° | 179.8° |
| C14 | C4 | C3 | H8 | 177.9° | 179.7° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| CL1 | C13 | C8 | C6 | 3.2° | 0.0° |
| CL1 | C13 | C8 | C12 | 178.9° | 179.9° |
| CL1 | C13 | C8 | C9 | 180.0° | 179.7° |
| CL1 | C13 | C12 | C11 | 179.6° | 180.0° |
| CL1 | C13 | C12 | H11 | 0.4° | 0.0° |
| C3 | C4 | C5 | C6 | 109.2° | 90.0° |
| C3 | C4 | C5 | H1 | 130.2° | 150.1° |
| C3 | C4 | C5 | H2 | 11.4° | 30.0° |
| C4 | C3 | C2 | H7 | 176.2° | 179.9° |
| C3 | C4 | C14 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | H1 | 120.6° | 120.0° |
| C4 | C5 | C6 | H2 | 120.6° | 120.0° |
| C4 | C5 | C6 | C7 | 71.5° | 65.0° |
| C4 | C5 | C6 | C8 | 164.2° | 175.0° |
| C4 | C5 | H1 | H2 | 118.0° | 120.0° |
| C4 | C5 | C6 | H3 | 46.5° | 55.0° |
| C5 | C4 | C3 | H8 | 1.7° | 0.0° |
| C5 | C4 | C14 | H12 | 0.4° | 0.3° |
| C5 | C6 | C7 | C8 | 125.5° | 120.0° |
| C5 | C6 | C7 | H3 | 117.7° | 120.0° |
| C5 | C6 | C8 | H3 | 117.8° | 120.0° |
| C5 | C6 | C8 | C13 | 79.4° | 119.7° |
| C5 | C6 | C7 | N1 | 170.8° | 100.0° |
| C5 | C6 | C8 | C9 | 103.9° | 60.0° |
| C6 | C5 | H1 | H2 | 118.1° | 120.0° |
| C7 | C6 | C8 | H3 | 117.2° | 120.0° |
| C7 | C6 | C8 | C13 | 155.5° | 120.3° |
| C7 | C6 | C8 | C9 | 21.2° | 60.0° |
| C7 | C6 | C5 | H1 | 167.9° | 175.0° |
| C7 | C6 | C5 | H2 | 49.1° | 55.0° |
| C6 | C8 | C13 | C9 | 176.8° | 179.7° |
| C6 | C8 | C13 | C12 | 178.0° | 180.0° |
| C8 | C6 | C7 | N1 | 45.3° | 140.0° |
| C6 | C8 | C9 | C10 | 177.2° | 180.0° |
| C8 | C6 | C5 | H1 | 43.6° | 55.0° |
| C8 | C6 | C5 | H2 | 75.2° | 65.0° |
| C6 | C8 | C9 | H9 | 2.7° | 0.1° |
| C8 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C8 | C9 | C10 | 0.4° | 0.2° |
| C13 | C8 | C6 | H3 | 38.4° | 0.3° |
| C13 | C8 | C9 | H9 | 179.5° | 179.7° |
| C8 | C13 | C12 | H11 | 179.3° | 180.0° |
| C12 | C13 | C8 | C9 | 1.1° | 0.3° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.3° |
| C13 | C12 | C11 | O2 | 178.8° | 180.0° |
| N1 | C7 | C6 | H3 | 71.5° | 20.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.1° |
| C9 | C8 | C6 | H3 | 138.4° | 179.9° |
| C8 | C9 | C10 | H4 | 179.3° | 179.9° |
| C12 | C11 | C10 | C9 | 1.1° | 0.4° |
| C12 | C11 | C10 | O2 | 178.3° | 179.7° |
| C12 | C11 | C10 | H4 | 178.9° | 179.6° |
| C12 | C11 | O2 | H10 | 180.0° | 90.3° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | O2 | 179.4° | 180.0° |
| C11 | C10 | C9 | H9 | 179.4° | 180.0° |
| C10 | C11 | O2 | H10 | 1.6° | 90.0° |
| C10 | C11 | C12 | H11 | 179.6° | 179.7° |
| O2 | C11 | C10 | H4 | 0.6° | 0.0° |
| O2 | C11 | C12 | H11 | 1.2° | 0.0° |
| H1 | C5 | C6 | H3 | 74.1° | 65.0° |
| H2 | C5 | C6 | H3 | 167.1° | 175.0° |
| H4 | C10 | C9 | H9 | 0.6° | 0.0° |
| H5 | C15 | C14 | H12 | 0.5° | 0.3° |
| H7 | C2 | C3 | H8 | 3.8° | 0.0° |
