I1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C14 | CL1 | sing | 1.74Å | 1.75Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C4 | sing | 1.51Å | 1.52Å | |
| C7 | C15 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N1 | trip | 1.14Å | 1.15Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | C11 | 120.1° | 120.1° |
| O2 | C12 | C13 | 119.6° | 120.0° |
| C12 | O2 | H12 | 109.5° | 114.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C10 | C9 | 121.4° | 120.1° |
| C11 | C10 | H6 | 119.3° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C12 | C13 | C14 | 119.2° | 119.9° |
| C12 | C13 | H7 | 120.4° | 120.1° |
| C10 | C9 | C14 | 117.5° | 120.1° |
| C10 | C9 | C8 | 121.9° | 120.0° |
| C9 | C10 | H6 | 119.3° | 120.0° |
| C13 | C14 | C9 | 122.0° | 120.0° |
| C13 | C14 | CL1 | 117.3° | 120.0° |
| C14 | C13 | H7 | 120.4° | 120.0° |
| C14 | C9 | C8 | 120.6° | 119.9° |
| C9 | C14 | CL1 | 120.7° | 120.0° |
| C9 | C8 | C7 | 114.2° | 109.5° |
| C9 | C8 | H4 | 108.3° | 109.4° |
| C9 | C8 | H5 | 108.3° | 109.4° |
| C8 | C7 | C4 | 110.8° | 109.5° |
| C8 | C7 | C15 | 110.3° | 109.5° |
| C8 | C7 | H3 | 108.1° | 109.5° |
| C7 | C8 | H4 | 108.2° | 109.5° |
| C7 | C8 | H5 | 108.3° | 109.5° |
| C4 | C7 | C15 | 110.9° | 109.5° |
| C7 | C4 | C3 | 121.0° | 119.9° |
| C7 | C4 | C5 | 121.1° | 120.0° |
| C4 | C7 | H3 | 108.0° | 109.5° |
| C7 | C15 | N1 | 175.6° | 180.0° |
| C15 | C7 | H3 | 108.6° | 109.5° |
| C4 | C3 | C2 | 121.4° | 120.0° |
| C3 | C4 | C5 | 117.8° | 120.1° |
| C4 | C3 | H10 | 119.3° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C3 | C2 | H9 | 120.1° | 120.0° |
| C2 | C3 | H10 | 119.3° | 120.0° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C4 | C5 | H1 | 119.3° | 120.0° |
| C2 | C1 | C6 | 119.7° | 119.9° |
| C2 | C1 | O1 | 119.9° | 120.1° |
| C1 | C2 | H9 | 120.1° | 120.0° |
| C5 | C6 | C1 | 119.8° | 119.9° |
| C6 | C5 | H1 | 119.3° | 120.0° |
| C5 | C6 | H2 | 120.1° | 120.1° |
| C6 | C1 | O1 | 120.4° | 120.0° |
| C1 | C6 | H2 | 120.1° | 120.0° |
| C1 | O1 | H8 | 109.5° | 114.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C11 | C13 | 180.0° | 179.9° |
| O2 | C12 | C11 | C10 | 179.9° | 180.0° |
| O2 | C12 | C13 | C14 | 179.8° | 179.7° |
| O2 | C12 | C13 | H7 | 0.2° | 0.2° |
| O2 | C12 | C11 | H11 | 0.1° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C12 | C11 | C10 | H6 | 179.9° | 179.8° |
| C11 | C12 | C13 | H7 | 179.8° | 179.7° |
| C11 | C12 | O2 | H12 | 180.0° | 90.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C9 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | C14 | 0.1° | 0.3° |
| C11 | C10 | C9 | C8 | 179.1° | 179.7° |
| C12 | C13 | C14 | H7 | 180.0° | 179.5° |
| C12 | C13 | C14 | C9 | 0.4° | 0.5° |
| C12 | C13 | C14 | CL1 | 179.9° | 179.9° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | O2 | H12 | 0.0° | 90.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.5° |
| C10 | C9 | C14 | C8 | 179.0° | 180.0° |
| C10 | C9 | C14 | CL1 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 98.3° | 99.9° |
| C10 | C9 | C8 | H4 | 22.3° | 20.0° |
| C10 | C9 | C8 | H5 | 141.0° | 140.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C13 | C14 | C9 | CL1 | 179.7° | 179.4° |
| C13 | C14 | C9 | C8 | 179.4° | 179.4° |
| C14 | C9 | C8 | C7 | 82.7° | 80.0° |
| C14 | C9 | C8 | H4 | 156.7° | 160.0° |
| C14 | C9 | C8 | H5 | 38.1° | 40.0° |
| C14 | C9 | C10 | H6 | 179.9° | 179.9° |
| C9 | C14 | C13 | H7 | 179.6° | 180.0° |
| C8 | C9 | C14 | CL1 | 0.9° | 0.0° |
| C9 | C8 | C7 | H4 | 120.7° | 120.0° |
| C9 | C8 | C7 | H5 | 120.7° | 120.0° |
| C9 | C8 | C7 | C4 | 167.6° | 175.0° |
| C9 | C8 | C7 | C15 | 69.1° | 65.0° |
| C9 | C8 | C7 | H3 | 49.4° | 55.0° |
| C9 | C8 | H4 | H5 | 117.8° | 120.0° |
| C8 | C9 | C10 | H6 | 0.9° | 0.1° |
| CL1 | C14 | C13 | H7 | 0.1° | 0.5° |
| C8 | C7 | C4 | C15 | 122.8° | 120.0° |
| C8 | C7 | C4 | H3 | 118.2° | 120.0° |
| C8 | C7 | C15 | H3 | 118.2° | 120.0° |
| C8 | C7 | C4 | C3 | 56.7° | 60.3° |
| C8 | C7 | C4 | C5 | 123.6° | 120.0° |
| C8 | C7 | C15 | N1 | 130.5° | 71.5° |
| C7 | C8 | H4 | H5 | 117.9° | 120.1° |
| C4 | C7 | C15 | H3 | 118.6° | 120.0° |
| C7 | C4 | C3 | C5 | 179.7° | 179.7° |
| C7 | C4 | C3 | C2 | 179.8° | 179.7° |
| C4 | C7 | C15 | N1 | 7.4° | 168.5° |
| C7 | C4 | C5 | C6 | 179.7° | 180.0° |
| C7 | C4 | C5 | H1 | 0.3° | 0.1° |
| C4 | C7 | C8 | H4 | 46.9° | 65.0° |
| C4 | C7 | C8 | H5 | 71.7° | 55.0° |
| C7 | C4 | C3 | H10 | 0.2° | 0.3° |
| C15 | C7 | C4 | C3 | 179.5° | 59.7° |
| C15 | C7 | C4 | C5 | 0.8° | 120.0° |
| C15 | C7 | C8 | H4 | 170.2° | 55.0° |
| C15 | C7 | C8 | H5 | 51.5° | 175.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.4° |
| C4 | C3 | C2 | C1 | 0.2° | 0.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C7 | H3 | 61.5° | 179.7° |
| C4 | C3 | C2 | H9 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C2 | C1 | H9 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.4° |
| C3 | C2 | C1 | O1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 179.9° |
| C5 | C4 | C7 | H3 | 118.2° | 0.0° |
| C5 | C4 | C3 | H10 | 179.9° | 179.9° |
| N1 | C15 | C7 | H3 | 111.2° | 48.4° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C2 | C1 | C6 | O1 | 179.4° | 179.9° |
| C2 | C1 | C6 | H2 | 179.4° | 180.0° |
| C2 | C1 | O1 | H8 | 180.0° | 89.9° |
| C1 | C2 | C3 | H10 | 179.8° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | O1 | 180.0° | 180.0° |
| C1 | C6 | C5 | H1 | 179.7° | 179.9° |
| C6 | C1 | O1 | H8 | 0.6° | 90.0° |
| C6 | C1 | C2 | H9 | 179.4° | 180.0° |
| O1 | C1 | C6 | H2 | 0.1° | 0.1° |
| O1 | C1 | C2 | H9 | 0.0° | 0.1° |
| H1 | C5 | C6 | H2 | 0.4° | 0.0° |
| H3 | C7 | C8 | H4 | 71.3° | 175.0° |
| H3 | C7 | C8 | H5 | 170.1° | 65.0° |
| H6 | C10 | C11 | H11 | 0.1° | 0.2° |
| H9 | C2 | C3 | H10 | 0.2° | 0.4° |
