R66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.43Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.55Å | 1.53Å | |
| C4 | N | sing | 1.40Å | 1.43Å | |
| N | C3 | sing | 1.34Å | 1.36Å | |
| C1 | C | sing | 1.55Å | 1.54Å | |
| C3 | C | sing | 1.51Å | 1.54Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.6° | 119.5° |
| C8 | C9 | C10 | 120.6° | 121.1° |
| C9 | C8 | H3 | 119.7° | 120.3° |
| C8 | C9 | H15 | 119.7° | 119.4° |
| C8 | C7 | C6 | 123.1° | 122.0° |
| C8 | C7 | C12 | 119.1° | 119.3° |
| C7 | C8 | H3 | 119.7° | 120.3° |
| C7 | C6 | N1 | 124.1° | 120.2° |
| C6 | C7 | C12 | 117.8° | 118.7° |
| C7 | C6 | H2 | 117.9° | 119.9° |
| C6 | N1 | C5 | 117.4° | 122.8° |
| N1 | C6 | H2 | 117.9° | 119.9° |
| C9 | C10 | C11 | 120.7° | 121.0° |
| C9 | C10 | H4 | 119.7° | 119.5° |
| C10 | C9 | H15 | 119.7° | 119.5° |
| C7 | C12 | C11 | 118.0° | 119.6° |
| C7 | C12 | C4 | 117.9° | 118.2° |
| N1 | C5 | C4 | 125.2° | 121.6° |
| N1 | C5 | H1 | 117.4° | 119.2° |
| C5 | C4 | C12 | 117.5° | 118.5° |
| C5 | C4 | N | 122.3° | 120.8° |
| C4 | C5 | H1 | 117.4° | 119.3° |
| C10 | C11 | C12 | 121.0° | 119.5° |
| C11 | C10 | H4 | 119.7° | 119.5° |
| C10 | C11 | H14 | 119.5° | 120.2° |
| C11 | C12 | C4 | 124.1° | 122.2° |
| C12 | C11 | H14 | 119.5° | 120.2° |
| C12 | C4 | N | 120.2° | 120.8° |
| N | C2 | C1 | 103.6° | 105.5° |
| C2 | N | C4 | 122.0° | 124.4° |
| C2 | N | C3 | 112.8° | 111.3° |
| N | C2 | H10 | 110.9° | 110.3° |
| N | C2 | H11 | 110.9° | 110.2° |
| C2 | C1 | C | 104.3° | 101.6° |
| C1 | C2 | H10 | 110.9° | 110.3° |
| C1 | C2 | H11 | 110.9° | 110.1° |
| C2 | C1 | H12 | 110.7° | 111.0° |
| C2 | C1 | H13 | 110.7° | 110.9° |
| C4 | N | C3 | 125.1° | 124.3° |
| N | C3 | C | 108.1° | 110.1° |
| N | C3 | O1 | 125.9° | 124.9° |
| C1 | C | C3 | 101.6° | 104.4° |
| C1 | C | O | 110.0° | 110.5° |
| C1 | C | C13 | 113.9° | 110.5° |
| C | C1 | H12 | 110.8° | 111.1° |
| C | C1 | H13 | 110.7° | 111.0° |
| C | C3 | O1 | 125.9° | 125.0° |
| C3 | C | O | 106.4° | 110.5° |
| C3 | C | C13 | 112.1° | 110.5° |
| O | C | C13 | 112.2° | 110.4° |
| C | O | H9 | 109.5° | 114.0° |
| C | C13 | C18 | 119.6° | 120.0° |
| C | C13 | C14 | 121.3° | 120.0° |
| C18 | C13 | C14 | 119.0° | 120.0° |
| C13 | C18 | C17 | 119.5° | 120.0° |
| C13 | C18 | H8 | 120.3° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H7 | 119.6° | 120.0° |
| C18 | C17 | CL | 119.0° | 120.0° |
| C18 | C17 | C16 | 121.9° | 120.0° |
| C17 | C18 | H8 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H5 | 119.9° | 120.0° |
| C15 | C14 | H7 | 119.6° | 120.0° |
| CL | C17 | C16 | 119.2° | 120.0° |
| C17 | C16 | C15 | 118.6° | 120.0° |
| C17 | C16 | H6 | 120.7° | 120.0° |
| C16 | C15 | H5 | 119.9° | 120.0° |
| C15 | C16 | H6 | 120.7° | 120.0° |
| H10 | C2 | H11 | 109.5° | 110.3° |
| H12 | C1 | H13 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.4° | 179.9° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 0.3° | 0.1° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C10 | H4 | 179.6° | 179.9° |
| C8 | C7 | C6 | C12 | 179.7° | 180.0° |
| C8 | C7 | C6 | N1 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C12 | C11 | 0.6° | 0.0° |
| C8 | C7 | C12 | C4 | 179.8° | 180.0° |
| C8 | C7 | C6 | H2 | 0.1° | 0.0° |
| C7 | C8 | C9 | H15 | 179.8° | 180.0° |
| C7 | C6 | N1 | H2 | 180.0° | 180.0° |
| C7 | C6 | N1 | C5 | 0.2° | 0.0° |
| C6 | C7 | C12 | C11 | 179.1° | 180.0° |
| C6 | C7 | C12 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | H3 | 0.6° | 0.0° |
| N1 | C6 | C7 | C12 | 0.2° | 0.0° |
| C6 | N1 | C5 | C4 | 0.5° | 0.0° |
| C6 | N1 | C5 | H1 | 179.5° | 179.9° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | H3 | 179.8° | 179.9° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C7 | C12 | C4 | C5 | 0.3° | 0.0° |
| C7 | C12 | C11 | C10 | 0.4° | 0.0° |
| C7 | C12 | C11 | C4 | 179.6° | 180.0° |
| C7 | C12 | C4 | N | 178.2° | 180.0° |
| C12 | C7 | C6 | H2 | 179.8° | 180.0° |
| C12 | C7 | C8 | H3 | 179.7° | 180.0° |
| C7 | C12 | C11 | H14 | 179.5° | 180.0° |
| N1 | C5 | C4 | H1 | 180.0° | 180.0° |
| N1 | C5 | C4 | C12 | 0.2° | 0.0° |
| N1 | C5 | C4 | N | 177.7° | 180.0° |
| C5 | N1 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C12 | C11 | 179.3° | 180.0° |
| C5 | C4 | C12 | N | 177.9° | 180.0° |
| C5 | C4 | N | C2 | 89.8° | 90.0° |
| C5 | C4 | N | C3 | 92.1° | 90.1° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C4 | 180.0° | 180.0° |
| C11 | C10 | C9 | H15 | 179.7° | 180.0° |
| C11 | C12 | C4 | N | 1.3° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C4 | N | C2 | 92.4° | 90.0° |
| C12 | C4 | N | C3 | 85.7° | 89.9° |
| C12 | C4 | C5 | H1 | 179.8° | 179.9° |
| C4 | C12 | C11 | H14 | 0.0° | 0.0° |
| N | C2 | C1 | H10 | 119.1° | 119.1° |
| N | C2 | C1 | H11 | 119.1° | 118.9° |
| C2 | N | C4 | C3 | 178.1° | 179.9° |
| N | C2 | C1 | C | 26.4° | 25.5° |
| C2 | N | C3 | C | 8.4° | 0.5° |
| C2 | N | C3 | O1 | 174.9° | 179.6° |
| N | C2 | H10 | H11 | 122.7° | 122.0° |
| N | C2 | C1 | H12 | 145.6° | 92.7° |
| N | C2 | C1 | H13 | 92.8° | 143.5° |
| C1 | C2 | N | C4 | 170.1° | 162.9° |
| C1 | C2 | N | C3 | 11.6° | 17.1° |
| C2 | C1 | C | H12 | 119.1° | 118.1° |
| C2 | C1 | C | H13 | 119.2° | 118.0° |
| C2 | C1 | C | C3 | 30.5° | 24.8° |
| C2 | C1 | C | O | 81.8° | 93.9° |
| C2 | C1 | C | C13 | 151.2° | 143.6° |
| C1 | C2 | H10 | H11 | 122.7° | 121.9° |
| C2 | C1 | H12 | H13 | 122.4° | 123.8° |
| C4 | N | C3 | C | 169.8° | 179.6° |
| C4 | N | C3 | O1 | 6.8° | 0.3° |
| N | C4 | C5 | H1 | 2.3° | 0.0° |
| C4 | N | C2 | H10 | 70.8° | 78.0° |
| C4 | N | C2 | H11 | 51.0° | 44.0° |
| N | C3 | C | C1 | 24.4° | 16.3° |
| N | C3 | C | O1 | 176.7° | 179.9° |
| N | C3 | C | O | 90.7° | 102.5° |
| N | C3 | C | C13 | 146.3° | 135.1° |
| C3 | N | C2 | H10 | 107.5° | 102.0° |
| C3 | N | C2 | H11 | 130.7° | 136.0° |
| C1 | C | C3 | O | 115.1° | 118.8° |
| C1 | C | C3 | C13 | 121.9° | 118.8° |
| C1 | C | C3 | O1 | 158.9° | 163.6° |
| C1 | C | O | C13 | 127.9° | 122.5° |
| C1 | C | C13 | C18 | 45.6° | 116.2° |
| C1 | C | C13 | C14 | 138.6° | 64.1° |
| C1 | C | O | H9 | 180.0° | 178.2° |
| C | C1 | C2 | H10 | 92.7° | 93.6° |
| C | C1 | C2 | H11 | 145.4° | 144.4° |
| C | C1 | H12 | H13 | 122.4° | 124.0° |
| C3 | C | O | C13 | 122.9° | 122.5° |
| C3 | C | C13 | C18 | 69.0° | 128.8° |
| C3 | C | C13 | C14 | 106.8° | 50.9° |
| C3 | C | O | H9 | 70.8° | 63.2° |
| C3 | C | C1 | H12 | 149.7° | 93.3° |
| C3 | C | C1 | H13 | 88.6° | 142.8° |
| O1 | C3 | C | O | 86.0° | 77.6° |
| O1 | C3 | C | C13 | 37.0° | 44.8° |
| O | C | C13 | C18 | 171.4° | 6.3° |
| O | C | C13 | C14 | 12.8° | 173.4° |
| O | C | C1 | H12 | 37.3° | 148.0° |
| O | C | C1 | H13 | 159.0° | 24.0° |
| C | C13 | C18 | C14 | 176.0° | 179.7° |
| C | C13 | C18 | C17 | 173.4° | 179.8° |
| C | C13 | C14 | C15 | 173.7° | 179.7° |
| C | C13 | C14 | H7 | 6.3° | 0.3° |
| C | C13 | C18 | H8 | 6.6° | 0.3° |
| C13 | C | O | H9 | 52.1° | 59.3° |
| C13 | C | C1 | H12 | 89.6° | 25.5° |
| C13 | C | C1 | H13 | 32.0° | 98.4° |
| C13 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 2.2° | 0.0° |
| C13 | C18 | C17 | CL | 177.7° | 180.0° |
| C13 | C18 | C17 | C16 | 0.9° | 0.1° |
| C18 | C13 | C14 | H7 | 177.8° | 180.0° |
| C14 | C13 | C18 | C17 | 2.6° | 0.1° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C14 | C13 | C18 | H8 | 177.5° | 180.0° |
| C18 | C17 | CL | C16 | 178.6° | 180.0° |
| C18 | C17 | C16 | C15 | 1.2° | 0.0° |
| C18 | C17 | C16 | H6 | 178.8° | 180.0° |
| C14 | C15 | C16 | C17 | 1.6° | 0.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | H6 | 178.4° | 180.0° |
| CL | C17 | C16 | C15 | 179.8° | 180.0° |
| CL | C17 | C16 | H6 | 0.2° | 0.0° |
| CL | C17 | C18 | H8 | 2.3° | 0.0° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | H5 | 178.4° | 180.0° |
| C16 | C17 | C18 | H8 | 179.1° | 180.0° |
| C16 | C15 | C14 | H7 | 179.9° | 179.9° |
| H3 | C8 | C9 | H15 | 0.2° | 0.0° |
| H4 | C10 | C11 | H14 | 0.0° | 0.0° |
| H4 | C10 | C9 | H15 | 0.4° | 0.0° |
| H5 | C15 | C16 | H6 | 1.6° | 0.0° |
| H5 | C15 | C14 | H7 | 0.1° | 0.0° |
| H10 | C2 | C1 | H12 | 26.5° | 148.2° |
| H10 | C2 | C1 | H13 | 148.2° | 24.5° |
| H11 | C2 | C1 | H12 | 95.4° | 26.3° |
| H11 | C2 | C1 | H13 | 26.3° | 97.5° |
