72O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.34Å | Aromatic |
| N8 | C10 | doub | 1.31Å | 1.37Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | C3 | sing | 1.51Å | 1.52Å | |
| C20 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | O13 | sing | 1.36Å | 1.41Å | |
| C14 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| O13 | C12 | sing | 1.43Å | 1.45Å | |
| C3 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | N2 | sing | 1.31Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C1 | sing | 1.47Å | 1.41Å | |
| C5 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | S4 | sing | 1.76Å | 1.69Å | Aromatic |
| N2 | C6 | doub | 1.29Å | 1.34Å | Aromatic |
| C6 | S4 | sing | 1.71Å | 1.69Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.68Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C14 | 119.8° | 120.0° |
| C19 | C18 | C20 | 120.0° | 120.0° |
| C19 | C18 | H10 | 120.0° | 120.0° |
| C18 | C19 | H11 | 120.1° | 120.0° |
| C19 | C14 | O13 | 127.2° | 120.0° |
| C19 | C14 | C11 | 120.1° | 119.9° |
| C14 | C19 | H11 | 120.1° | 120.0° |
| C18 | C20 | C15 | 118.6° | 120.1° |
| C20 | C18 | H10 | 120.0° | 120.0° |
| C18 | C20 | H12 | 120.7° | 119.9° |
| N7 | N8 | C10 | 105.7° | 108.8° |
| N8 | N7 | C5 | 112.8° | 107.8° |
| N8 | N7 | H1 | 123.6° | 126.1° |
| N8 | C10 | C9 | 110.0° | 108.7° |
| N8 | C10 | H3 | 125.0° | 125.7° |
| N7 | C5 | C1 | 122.4° | 126.5° |
| N7 | C5 | C9 | 106.4° | 107.1° |
| C5 | N7 | H1 | 123.6° | 126.1° |
| C16 | C3 | C1 | 129.1° | 122.9° |
| C16 | C3 | N2 | 117.6° | 122.9° |
| C3 | C16 | H7 | 109.5° | 109.5° |
| C3 | C16 | H8 | 109.5° | 109.5° |
| C3 | C16 | H9 | 109.4° | 109.4° |
| C20 | C15 | C11 | 123.3° | 120.0° |
| C20 | C15 | CL1 | 122.5° | 120.0° |
| C15 | C20 | H12 | 120.7° | 120.0° |
| O13 | C14 | C11 | 112.7° | 120.1° |
| C14 | O13 | C12 | 120.8° | 117.0° |
| C14 | C11 | C15 | 118.2° | 120.0° |
| C14 | C11 | H4 | 120.9° | 120.0° |
| O13 | C12 | C6 | 104.5° | 109.5° |
| O13 | C12 | H5 | 110.7° | 109.5° |
| O13 | C12 | H6 | 110.7° | 109.5° |
| C1 | C3 | N2 | 113.2° | 114.2° |
| C3 | C1 | C5 | 131.6° | 126.1° |
| C3 | C1 | S4 | 112.2° | 107.8° |
| C3 | N2 | C6 | 108.0° | 117.3° |
| C10 | C9 | C5 | 104.4° | 107.6° |
| C10 | C9 | H2 | 127.8° | 126.2° |
| C9 | C10 | H3 | 125.0° | 125.6° |
| C1 | C5 | C9 | 131.2° | 126.4° |
| C5 | C1 | S4 | 116.1° | 126.1° |
| C5 | C9 | H2 | 127.8° | 126.2° |
| C1 | S4 | C6 | 89.7° | 90.4° |
| N2 | C6 | S4 | 116.8° | 110.4° |
| N2 | C6 | C12 | 125.1° | 124.8° |
| S4 | C6 | C12 | 118.1° | 124.8° |
| C6 | C12 | H5 | 110.7° | 109.5° |
| C6 | C12 | H6 | 110.7° | 109.5° |
| C11 | C15 | CL1 | 114.1° | 120.0° |
| C15 | C11 | H4 | 120.9° | 120.0° |
| H5 | C12 | H6 | 109.4° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.4° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C14 | H11 | 180.0° | 179.7° |
| C19 | C18 | C20 | H10 | 180.0° | 179.7° |
| C19 | C18 | C20 | C15 | 0.6° | 0.2° |
| C18 | C19 | C14 | O13 | 179.9° | 180.0° |
| C18 | C19 | C14 | C11 | 1.0° | 0.1° |
| C19 | C18 | C20 | H12 | 179.4° | 180.0° |
| C14 | C19 | C18 | C20 | 1.1° | 0.3° |
| C19 | C14 | O13 | C11 | 179.2° | 179.9° |
| C19 | C14 | O13 | C12 | 157.7° | 0.0° |
| C19 | C14 | C11 | C15 | 0.4° | 0.2° |
| C19 | C14 | C11 | H4 | 179.6° | 180.0° |
| C14 | C19 | C18 | H10 | 178.9° | 180.0° |
| C18 | C20 | C15 | H12 | 180.0° | 179.8° |
| C18 | C20 | C15 | C11 | 0.0° | 0.0° |
| C18 | C20 | C15 | CL1 | 179.6° | 180.0° |
| C20 | C18 | C19 | H11 | 178.9° | 179.9° |
| N8 | N7 | C5 | H1 | 180.0° | 179.9° |
| N7 | N8 | C10 | C9 | 1.1° | 0.2° |
| N8 | N7 | C5 | C1 | 173.2° | 180.0° |
| N8 | N7 | C5 | C9 | 7.6° | 0.3° |
| N7 | N8 | C10 | H3 | 178.9° | 180.0° |
| C10 | N8 | N7 | C5 | 4.1° | 0.0° |
| N8 | C10 | C9 | H3 | 180.0° | 179.7° |
| N8 | C10 | C9 | C5 | 5.5° | 0.4° |
| C10 | N8 | N7 | H1 | 175.9° | 180.0° |
| N8 | C10 | C9 | H2 | 174.5° | 179.7° |
| N7 | C5 | C1 | C3 | 25.6° | 34.3° |
| N7 | C5 | C9 | C10 | 7.6° | 0.4° |
| N7 | C5 | C1 | C9 | 178.9° | 179.6° |
| N7 | C5 | C1 | S4 | 156.0° | 145.3° |
| N7 | C5 | C9 | H2 | 172.4° | 179.7° |
| C16 | C3 | C1 | N2 | 176.9° | 179.9° |
| C16 | C3 | C1 | C5 | 2.3° | 0.4° |
| C16 | C3 | C1 | S4 | 179.3° | 180.0° |
| C16 | C3 | N2 | C6 | 179.2° | 180.0° |
| C3 | C16 | H7 | H8 | 120.0° | 120.1° |
| C3 | C16 | H7 | H9 | 120.0° | 120.0° |
| C3 | C16 | H8 | H9 | 120.0° | 120.0° |
| C20 | C15 | C11 | C14 | 0.1° | 0.2° |
| C20 | C15 | C11 | CL1 | 179.6° | 180.0° |
| C20 | C15 | C11 | H4 | 179.9° | 179.9° |
| C15 | C20 | C18 | H10 | 179.4° | 180.0° |
| C14 | O13 | C12 | C6 | 145.7° | 180.0° |
| O13 | C14 | C11 | C15 | 179.6° | 179.7° |
| O13 | C14 | C11 | H4 | 0.4° | 0.1° |
| C14 | O13 | C12 | H5 | 26.5° | 60.0° |
| C14 | O13 | C12 | H6 | 95.0° | 60.0° |
| O13 | C14 | C19 | H11 | 0.0° | 0.3° |
| C11 | C14 | O13 | C12 | 23.1° | 180.0° |
| C14 | C11 | C15 | H4 | 180.0° | 179.8° |
| C14 | C11 | C15 | CL1 | 179.7° | 179.8° |
| C11 | C14 | C19 | H11 | 179.1° | 179.7° |
| O13 | C12 | C6 | N2 | 72.3° | 90.0° |
| O13 | C12 | C6 | S4 | 106.8° | 90.0° |
| O13 | C12 | C6 | H5 | 119.2° | 120.0° |
| O13 | C12 | C6 | H6 | 119.2° | 120.0° |
| O13 | C12 | H5 | H6 | 122.3° | 120.0° |
| C3 | C1 | C5 | S4 | 178.3° | 179.6° |
| C3 | C1 | C5 | C9 | 153.3° | 145.3° |
| C1 | C3 | N2 | C6 | 2.0° | 0.1° |
| C3 | C1 | S4 | C6 | 1.6° | 0.0° |
| C1 | C3 | C16 | H7 | 176.8° | 90.0° |
| C1 | C3 | C16 | H8 | 56.7° | 149.9° |
| C1 | C3 | C16 | H9 | 63.2° | 29.9° |
| N2 | C3 | C1 | C5 | 179.2° | 179.7° |
| N2 | C3 | C1 | S4 | 2.4° | 0.1° |
| C3 | N2 | C6 | S4 | 0.8° | 0.0° |
| C3 | N2 | C6 | C12 | 179.8° | 180.0° |
| N2 | C3 | C16 | H7 | 0.0° | 90.0° |
| N2 | C3 | C16 | H8 | 120.0° | 30.0° |
| N2 | C3 | C16 | H9 | 120.0° | 150.0° |
| C10 | C9 | C5 | C1 | 173.4° | 179.9° |
| C10 | C9 | C5 | H2 | 180.0° | 179.9° |
| C5 | C1 | S4 | C6 | 179.7° | 179.7° |
| C1 | C5 | N7 | H1 | 6.8° | 0.1° |
| C1 | C5 | C9 | H2 | 6.6° | 0.0° |
| C9 | C5 | C1 | S4 | 25.0° | 35.1° |
| C9 | C5 | N7 | H1 | 172.4° | 179.8° |
| C5 | C9 | C10 | H3 | 174.5° | 179.8° |
| C1 | S4 | C6 | N2 | 0.5° | 0.0° |
| C1 | S4 | C6 | C12 | 178.6° | 179.9° |
| N2 | C6 | S4 | C12 | 179.1° | 179.9° |
| N2 | C6 | C12 | H5 | 168.5° | 149.9° |
| N2 | C6 | C12 | H6 | 47.0° | 30.0° |
| S4 | C6 | C12 | H5 | 12.5° | 30.0° |
| S4 | C6 | C12 | H6 | 134.0° | 150.0° |
| C6 | C12 | H5 | H6 | 122.3° | 120.0° |
| C11 | C15 | C20 | H12 | 180.0° | 179.7° |
| CL1 | C15 | C11 | H4 | 0.3° | 0.1° |
| CL1 | C15 | C20 | H12 | 0.4° | 0.3° |
| H2 | C9 | C10 | H3 | 5.5° | 0.1° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
| H10 | C18 | C19 | H11 | 1.0° | 0.3° |
| H10 | C18 | C20 | H12 | 0.6° | 0.3° |
