I1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | sing | 1.36Å | 1.36Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| CL1 | C9 | sing | 1.74Å | 1.76Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C1 | N1 | trip | 1.14Å | 1.14Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | C14 | 120.4° | 120.1° |
| O2 | C13 | C12 | 119.0° | 120.1° |
| C13 | O2 | H11 | 109.5° | 114.0° |
| C13 | C14 | C15 | 119.2° | 119.9° |
| C14 | C13 | C12 | 120.6° | 119.9° |
| C13 | C14 | H1 | 120.4° | 120.0° |
| C14 | C15 | C10 | 121.4° | 120.1° |
| C15 | C14 | H1 | 120.4° | 120.1° |
| C14 | C15 | H12 | 119.3° | 120.0° |
| C13 | C12 | C11 | 119.5° | 119.9° |
| C13 | C12 | H6 | 120.3° | 120.1° |
| C15 | C10 | C11 | 118.2° | 120.1° |
| C15 | C10 | C2 | 120.6° | 119.9° |
| C10 | C15 | H12 | 119.3° | 119.9° |
| C12 | C11 | C10 | 121.1° | 120.0° |
| C12 | C11 | H4 | 119.5° | 119.9° |
| C11 | C12 | H6 | 120.2° | 120.0° |
| CL1 | C9 | C8 | 118.8° | 120.0° |
| CL1 | C9 | C4 | 120.1° | 120.0° |
| C11 | C10 | C2 | 121.2° | 119.9° |
| C10 | C11 | H4 | 119.4° | 120.0° |
| C10 | C2 | C3 | 110.4° | 109.5° |
| C10 | C2 | C1 | 112.2° | 109.5° |
| C10 | C2 | H9 | 107.8° | 109.4° |
| C3 | C2 | C1 | 109.9° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C2 | C3 | H7 | 109.0° | 109.5° |
| C2 | C3 | H8 | 109.0° | 109.4° |
| C3 | C2 | H9 | 108.1° | 109.5° |
| C2 | C1 | N1 | 177.7° | 180.0° |
| C1 | C2 | H9 | 108.3° | 109.5° |
| C8 | C9 | C4 | 121.1° | 120.0° |
| C9 | C8 | C7 | 119.1° | 120.0° |
| C9 | C8 | H5 | 120.4° | 120.0° |
| C9 | C4 | C3 | 119.0° | 120.0° |
| C9 | C4 | C5 | 118.7° | 120.1° |
| C3 | C4 | C5 | 122.2° | 119.9° |
| C4 | C3 | H7 | 109.0° | 109.5° |
| C4 | C3 | H8 | 109.0° | 109.5° |
| C8 | C7 | O1 | 121.4° | 120.1° |
| C8 | C7 | C6 | 120.7° | 119.9° |
| C7 | C8 | H5 | 120.4° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| O1 | C7 | C6 | 117.9° | 120.0° |
| C7 | O1 | H10 | 109.5° | 113.9° |
| C7 | C6 | C5 | 119.3° | 119.9° |
| C7 | C6 | H3 | 120.3° | 120.0° |
| C6 | C5 | H2 | 119.5° | 119.9° |
| C5 | C6 | H3 | 120.3° | 120.0° |
| H7 | C3 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | C14 | C12 | 179.1° | 180.0° |
| O2 | C13 | C14 | C15 | 178.7° | 179.9° |
| O2 | C13 | C12 | C11 | 179.5° | 180.0° |
| O2 | C13 | C14 | H1 | 1.4° | 0.3° |
| O2 | C13 | C12 | H6 | 0.5° | 0.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 1.8° | 0.1° |
| C14 | C13 | C12 | C11 | 1.4° | 0.1° |
| C14 | C13 | C12 | H6 | 178.6° | 180.0° |
| C14 | C13 | O2 | H11 | 180.0° | 90.0° |
| C13 | C14 | C15 | H12 | 178.2° | 180.0° |
| C15 | C14 | C13 | C12 | 2.3° | 0.1° |
| C14 | C15 | C10 | H12 | 180.0° | 179.8° |
| C14 | C15 | C10 | C11 | 0.6° | 0.1° |
| C14 | C15 | C10 | C2 | 179.4° | 179.9° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | C14 | H1 | 177.7° | 179.7° |
| C13 | C12 | C11 | H4 | 179.9° | 180.0° |
| C12 | C13 | O2 | H11 | 0.9° | 90.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.1° |
| C15 | C10 | C11 | C2 | 180.0° | 180.0° |
| C15 | C10 | C2 | C3 | 95.1° | 60.0° |
| C15 | C10 | C2 | C1 | 142.0° | 60.0° |
| C10 | C15 | C14 | H1 | 178.2° | 179.7° |
| C15 | C10 | C11 | H4 | 179.7° | 180.0° |
| C15 | C10 | C2 | H9 | 22.8° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C2 | 179.7° | 179.9° |
| CL1 | C9 | C8 | C4 | 177.1° | 179.9° |
| CL1 | C9 | C4 | C3 | 3.3° | 0.2° |
| CL1 | C9 | C8 | C7 | 179.2° | 179.9° |
| CL1 | C9 | C4 | C5 | 179.9° | 180.0° |
| CL1 | C9 | C8 | H5 | 0.8° | 0.1° |
| C11 | C10 | C2 | C3 | 84.9° | 120.0° |
| C11 | C10 | C2 | C1 | 38.0° | 120.0° |
| C10 | C11 | C12 | H6 | 179.9° | 180.0° |
| C11 | C10 | C2 | H9 | 157.2° | 0.0° |
| C11 | C10 | C15 | H12 | 179.5° | 180.0° |
| C10 | C2 | C3 | C1 | 124.3° | 120.0° |
| C10 | C2 | C3 | H9 | 117.7° | 120.0° |
| C10 | C2 | C1 | H9 | 118.9° | 120.0° |
| C10 | C2 | C3 | C4 | 165.1° | 175.0° |
| C10 | C2 | C1 | N1 | 179.0° | 15.3° |
| C2 | C10 | C11 | H4 | 0.3° | 0.0° |
| C10 | C2 | C3 | H7 | 44.8° | 64.9° |
| C10 | C2 | C3 | H8 | 74.6° | 55.0° |
| C2 | C10 | C15 | H12 | 0.5° | 0.0° |
| C3 | C2 | C1 | H9 | 117.9° | 120.0° |
| C2 | C3 | C4 | C9 | 85.4° | 80.3° |
| C2 | C3 | C4 | H7 | 120.3° | 120.0° |
| C2 | C3 | C4 | H8 | 120.3° | 119.9° |
| C3 | C2 | C1 | N1 | 55.8° | 104.7° |
| C2 | C3 | C4 | C5 | 91.3° | 100.0° |
| C2 | C3 | H7 | H8 | 119.1° | 119.9° |
| C1 | C2 | C3 | C4 | 70.6° | 65.0° |
| C1 | C2 | C3 | H7 | 169.1° | 55.0° |
| C1 | C2 | C3 | H8 | 49.7° | 175.0° |
| C8 | C9 | C4 | C3 | 179.7° | 179.7° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 2.9° | 0.1° |
| C9 | C8 | C7 | O1 | 179.3° | 179.9° |
| C9 | C8 | C7 | C6 | 0.8° | 0.0° |
| C9 | C4 | C3 | C5 | 176.7° | 179.8° |
| C4 | C9 | C8 | C7 | 2.1° | 0.0° |
| C9 | C4 | C5 | C6 | 2.3° | 0.1° |
| C9 | C4 | C5 | H2 | 177.7° | 180.0° |
| C4 | C9 | C8 | H5 | 177.9° | 180.0° |
| C9 | C4 | C3 | H7 | 34.9° | 39.8° |
| C9 | C4 | C3 | H8 | 154.3° | 159.8° |
| C3 | C4 | C5 | C6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H2 | 1.0° | 0.2° |
| C4 | C3 | H7 | H8 | 119.1° | 120.0° |
| C4 | C3 | C2 | H9 | 47.4° | 55.0° |
| N1 | C1 | C2 | H9 | 62.1° | 135.2° |
| C8 | C7 | O1 | C6 | 179.9° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 179.8° | 179.9° |
| C8 | C7 | O1 | H10 | 180.0° | 90.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.0° | 180.0° |
| C5 | C4 | C3 | H7 | 148.4° | 140.0° |
| C5 | C4 | C3 | H8 | 29.0° | 20.0° |
| O1 | C7 | C6 | C5 | 179.9° | 179.9° |
| O1 | C7 | C6 | H3 | 0.1° | 0.0° |
| O1 | C7 | C8 | H5 | 0.6° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.0° | 179.9° |
| C6 | C7 | C8 | H5 | 179.2° | 180.0° |
| C6 | C7 | O1 | H10 | 0.1° | 90.1° |
| H1 | C14 | C15 | H12 | 1.8° | 0.2° |
| H2 | C5 | C6 | H3 | 1.0° | 0.1° |
| H4 | C11 | C12 | H6 | 0.1° | 0.1° |
| H7 | C3 | C2 | H9 | 72.9° | 175.0° |
| H8 | C3 | C2 | H9 | 167.7° | 65.0° |
