93R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C10 | sing | 1.74Å | 1.84Å | |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | O3 | sing | 1.45Å | 1.44Å | |
| O3 | C14 | sing | 1.35Å | 1.46Å | |
| O2 | C14 | doub | 1.21Å | 1.26Å | |
| C9 | CL1 | sing | 1.74Å | 1.81Å | |
| C9 | C8 | doub | 1.40Å | 1.50Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C6 | sing | 1.48Å | 1.52Å | |
| C8 | C7 | sing | 1.48Å | 1.47Å | |
| C6 | C7 | doub | 1.41Å | 1.49Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.50Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C7 | C3 | sing | 1.41Å | 1.49Å | Aromatic |
| C16 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.52Å | |
| C3 | C4 | doub | 1.40Å | 1.50Å | Aromatic |
| C1 | O | sing | 1.45Å | 1.43Å | |
| N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.20Å | |
| C2 | O | sing | 1.35Å | 1.44Å | |
| C4 | C17 | sing | 1.51Å | 1.52Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C10 | C11 | 128.6° | 120.0° |
| CL | C10 | C9 | 114.7° | 119.9° |
| C10 | C11 | C12 | 122.8° | 120.3° |
| C11 | C10 | C9 | 116.7° | 120.1° |
| C10 | C11 | H17 | 118.6° | 119.9° |
| C11 | C12 | C13 | 122.2° | 120.2° |
| C11 | C12 | H16 | 118.9° | 119.9° |
| C12 | C11 | H17 | 118.6° | 119.8° |
| C10 | C9 | CL1 | 113.6° | 120.1° |
| C10 | C9 | C8 | 118.7° | 119.8° |
| C12 | C13 | C8 | 118.9° | 119.9° |
| C12 | C13 | H15 | 120.6° | 120.1° |
| C13 | C12 | H16 | 118.9° | 119.9° |
| C15 | O3 | C14 | 121.6° | 117.0° |
| O3 | C15 | H1 | 109.5° | 109.5° |
| O3 | C15 | H2 | 109.5° | 109.4° |
| O3 | C15 | H3 | 109.4° | 109.4° |
| O3 | C14 | O2 | 118.5° | 120.1° |
| O3 | C14 | C6 | 118.4° | 120.0° |
| O2 | C14 | C6 | 123.1° | 120.0° |
| CL1 | C9 | C8 | 127.7° | 120.1° |
| C9 | C8 | C13 | 120.8° | 119.7° |
| C9 | C8 | C7 | 120.0° | 120.1° |
| C13 | C8 | C7 | 119.2° | 120.1° |
| C8 | C13 | H15 | 120.5° | 120.0° |
| C14 | C6 | C7 | 116.8° | 120.5° |
| C14 | C6 | C5 | 124.3° | 120.6° |
| C8 | C7 | C6 | 108.5° | 121.0° |
| C8 | C7 | C3 | 109.4° | 121.1° |
| C7 | C6 | C5 | 118.9° | 118.8° |
| C6 | C7 | C3 | 115.7° | 117.9° |
| C6 | C5 | C16 | 125.7° | 119.5° |
| C6 | C5 | N | 120.7° | 121.1° |
| C | C1 | O | 111.6° | 109.5° |
| C | C1 | H10 | 108.9° | 109.5° |
| C | C1 | H11 | 108.9° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C7 | C3 | C2 | 117.2° | 120.6° |
| C7 | C3 | C4 | 119.6° | 118.8° |
| C16 | C5 | N | 113.6° | 119.5° |
| C5 | C16 | H4 | 109.5° | 109.5° |
| C5 | C16 | H5 | 109.5° | 109.5° |
| C5 | C16 | H6 | 109.4° | 109.5° |
| C5 | N | C4 | 124.9° | 122.3° |
| C2 | C3 | C4 | 123.1° | 120.6° |
| C3 | C2 | O1 | 122.2° | 120.1° |
| C3 | C2 | O | 124.5° | 120.0° |
| C3 | C4 | N | 120.2° | 121.0° |
| C3 | C4 | C17 | 120.5° | 119.5° |
| C1 | O | C2 | 116.9° | 117.0° |
| O | C1 | H10 | 108.9° | 109.4° |
| O | C1 | H11 | 108.9° | 109.4° |
| N | C4 | C17 | 119.3° | 119.4° |
| O1 | C2 | O | 113.3° | 120.0° |
| C4 | C17 | H7 | 109.5° | 109.5° |
| C4 | C17 | H8 | 109.4° | 109.4° |
| C4 | C17 | H9 | 109.4° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H4 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C10 | C11 | C9 | 179.8° | 179.7° |
| CL | C10 | C11 | C12 | 179.8° | 180.0° |
| CL | C10 | C9 | CL1 | 1.3° | 0.2° |
| CL | C10 | C9 | C8 | 179.6° | 179.7° |
| CL | C10 | C11 | H17 | 0.2° | 0.3° |
| C10 | C11 | C12 | H17 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | CL1 | 178.5° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.5° |
| C10 | C11 | C12 | H16 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.3° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.2° | 0.1° |
| C11 | C12 | C13 | H15 | 178.8° | 180.0° |
| C10 | C9 | CL1 | C8 | 179.0° | 179.5° |
| C10 | C9 | C8 | C13 | 0.2° | 0.5° |
| C10 | C9 | C8 | C7 | 178.9° | 179.8° |
| C9 | C10 | C11 | H17 | 179.5° | 179.9° |
| C12 | C13 | C8 | C9 | 1.0° | 0.3° |
| C12 | C13 | C8 | H15 | 180.0° | 180.0° |
| C12 | C13 | C8 | C7 | 179.8° | 179.9° |
| C13 | C12 | C11 | H17 | 179.6° | 179.7° |
| C15 | O3 | C14 | O2 | 52.1° | 0.0° |
| C15 | O3 | C14 | C6 | 128.7° | 180.0° |
| O3 | C15 | H1 | H2 | 120.0° | 120.0° |
| O3 | C15 | H1 | H3 | 120.0° | 120.0° |
| O3 | C15 | H2 | H3 | 120.0° | 119.9° |
| O3 | C14 | O2 | C6 | 179.2° | 179.9° |
| O3 | C14 | C6 | C7 | 158.9° | 90.0° |
| O3 | C14 | C6 | C5 | 21.9° | 90.2° |
| C14 | O3 | C15 | H1 | 180.0° | 180.0° |
| C14 | O3 | C15 | H2 | 60.0° | 60.0° |
| C14 | O3 | C15 | H3 | 60.0° | 60.0° |
| O2 | C14 | C6 | C7 | 20.2° | 90.1° |
| O2 | C14 | C6 | C5 | 158.9° | 89.7° |
| CL1 | C9 | C8 | C13 | 179.1° | 179.9° |
| CL1 | C9 | C8 | C7 | 2.2° | 0.3° |
| C9 | C8 | C13 | C7 | 178.7° | 179.6° |
| C9 | C8 | C7 | C6 | 59.5° | 90.3° |
| C9 | C8 | C7 | C3 | 67.5° | 89.9° |
| C9 | C8 | C13 | H15 | 178.9° | 179.7° |
| C13 | C8 | C7 | C6 | 119.2° | 90.1° |
| C13 | C8 | C7 | C3 | 113.7° | 89.7° |
| C8 | C13 | C12 | H16 | 178.8° | 180.0° |
| C14 | C6 | C7 | C8 | 56.0° | 0.0° |
| C14 | C6 | C7 | C5 | 179.2° | 179.8° |
| C14 | C6 | C7 | C3 | 179.4° | 179.8° |
| C14 | C6 | C5 | C16 | 0.5° | 0.1° |
| C14 | C6 | C5 | N | 179.7° | 180.0° |
| C8 | C7 | C6 | C3 | 123.3° | 179.8° |
| C8 | C7 | C6 | C5 | 124.8° | 179.8° |
| C8 | C7 | C3 | C2 | 57.9° | 0.2° |
| C8 | C7 | C3 | C4 | 124.3° | 179.8° |
| C7 | C8 | C13 | H15 | 0.2° | 0.1° |
| C7 | C6 | C5 | C16 | 179.7° | 179.7° |
| C7 | C6 | C5 | N | 0.6° | 0.2° |
| C6 | C7 | C3 | C2 | 179.2° | 180.0° |
| C6 | C7 | C3 | C4 | 1.4° | 0.4° |
| C5 | C6 | C7 | C3 | 1.4° | 0.4° |
| C6 | C5 | C16 | N | 179.7° | 179.9° |
| C6 | C5 | N | C4 | 0.4° | 0.1° |
| C6 | C5 | C16 | H4 | 179.8° | 90.0° |
| C6 | C5 | C16 | H5 | 59.8° | 150.1° |
| C6 | C5 | C16 | H6 | 60.3° | 30.0° |
| C | C1 | O | H10 | 120.3° | 120.0° |
| C | C1 | O | H11 | 120.3° | 120.0° |
| C | C1 | O | C2 | 63.9° | 180.0° |
| C | C1 | H10 | H11 | 119.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C7 | C3 | C2 | C4 | 177.7° | 179.6° |
| C7 | C3 | C4 | N | 0.6° | 0.1° |
| C7 | C3 | C2 | O1 | 47.0° | 89.9° |
| C7 | C3 | C2 | O | 131.4° | 90.0° |
| C7 | C3 | C4 | C17 | 178.6° | 179.8° |
| C16 | C5 | N | C4 | 179.4° | 180.0° |
| C5 | C16 | H4 | H5 | 120.0° | 120.0° |
| C5 | C16 | H4 | H6 | 120.0° | 120.1° |
| C5 | C16 | H5 | H6 | 120.0° | 120.1° |
| C5 | N | C4 | C3 | 0.4° | 0.1° |
| C5 | N | C4 | C17 | 179.6° | 180.0° |
| N | C5 | C16 | H4 | 0.0° | 89.9° |
| N | C5 | C16 | H5 | 120.0° | 30.0° |
| N | C5 | C16 | H6 | 120.0° | 150.1° |
| C3 | C2 | O | C1 | 133.9° | 180.0° |
| C2 | C3 | C4 | N | 178.2° | 179.7° |
| C3 | C2 | O1 | O | 178.6° | 180.0° |
| C2 | C3 | C4 | C17 | 1.0° | 0.1° |
| C3 | C4 | N | C17 | 179.2° | 179.9° |
| C4 | C3 | C2 | O1 | 130.7° | 90.4° |
| C4 | C3 | C2 | O | 50.9° | 89.6° |
| C3 | C4 | C17 | H7 | 179.2° | 89.9° |
| C3 | C4 | C17 | H8 | 59.2° | 30.0° |
| C3 | C4 | C17 | H9 | 60.8° | 150.0° |
| C1 | O | C2 | O1 | 44.7° | 0.0° |
| O | C1 | H10 | H11 | 119.0° | 120.0° |
| O | C1 | C | H12 | 180.0° | 60.0° |
| O | C1 | C | H13 | 60.0° | 60.0° |
| O | C1 | C | H14 | 60.0° | 180.0° |
| N | C4 | C17 | H7 | 0.0° | 90.0° |
| N | C4 | C17 | H8 | 120.0° | 150.1° |
| N | C4 | C17 | H9 | 120.0° | 30.1° |
| C2 | O | C1 | H10 | 56.4° | 60.0° |
| C2 | O | C1 | H11 | 175.7° | 60.0° |
| C4 | C17 | H7 | H8 | 120.0° | 119.9° |
| C4 | C17 | H7 | H9 | 120.0° | 120.0° |
| C4 | C17 | H8 | H9 | 120.0° | 120.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.1° |
| H4 | C16 | H5 | H6 | 120.0° | 119.9° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | C | H12 | 59.7° | 180.0° |
| H10 | C1 | C | H13 | 60.3° | 60.0° |
| H10 | C1 | C | H14 | 179.7° | 60.0° |
| H11 | C1 | C | H12 | 59.7° | 59.9° |
| H11 | C1 | C | H13 | 179.7° | 180.0° |
| H11 | C1 | C | H14 | 60.3° | 60.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C13 | C12 | H16 | 1.2° | 0.0° |
| H16 | C12 | C11 | H17 | 0.4° | 0.3° |
