72P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | N1 | sing | 1.40Å | 1.43Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| N1 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C5 | S1 | sing | 1.76Å | 1.75Å | |
| S1 | C6 | sing | 1.76Å | 1.78Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.50Å | |
| O1 | C11 | doub | 1.21Å | 1.31Å | |
| C11 | O2 | sing | 1.35Å | 1.22Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C22 | 119.1° | 119.7° |
| CL1 | C1 | C2 | 118.1° | 119.7° |
| C20 | C19 | C18 | 120.5° | 120.1° |
| C19 | C20 | C15 | 119.5° | 119.9° |
| C20 | C19 | H14 | 119.8° | 120.0° |
| C19 | C20 | H15 | 120.2° | 120.1° |
| C19 | C18 | C17 | 119.7° | 120.1° |
| C19 | C18 | H13 | 120.2° | 119.9° |
| C18 | C19 | H14 | 119.8° | 119.9° |
| C22 | C1 | C2 | 122.7° | 120.6° |
| C1 | C22 | C21 | 116.9° | 119.8° |
| C1 | C22 | H16 | 121.5° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.5° |
| C1 | C2 | H1 | 120.1° | 119.8° |
| C22 | C21 | N1 | 131.2° | 133.3° |
| C22 | C21 | C4 | 121.3° | 119.3° |
| C21 | C22 | H16 | 121.5° | 120.1° |
| C20 | C15 | C16 | 120.3° | 119.9° |
| C20 | C15 | N1 | 119.6° | 120.1° |
| C15 | C20 | H15 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.5° | 120.1° |
| C18 | C17 | H12 | 119.7° | 120.0° |
| C17 | C18 | H13 | 120.1° | 119.9° |
| C2 | C3 | C4 | 119.0° | 119.8° |
| C3 | C2 | H1 | 120.1° | 119.7° |
| C2 | C3 | H2 | 120.5° | 120.1° |
| C16 | C15 | N1 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.5° | 119.9° |
| C15 | C16 | H11 | 120.3° | 120.1° |
| C15 | N1 | C21 | 125.6° | 125.1° |
| C15 | N1 | C13 | 125.5° | 125.1° |
| C17 | C16 | H11 | 120.3° | 120.0° |
| C16 | C17 | H12 | 119.7° | 119.9° |
| N1 | C21 | C4 | 107.5° | 107.3° |
| C21 | N1 | C13 | 108.9° | 109.8° |
| C21 | C4 | C3 | 120.2° | 119.9° |
| C21 | C4 | C5 | 106.7° | 106.2° |
| N1 | C13 | C5 | 108.6° | 109.7° |
| N1 | C13 | C14 | 122.4° | 125.1° |
| C3 | C4 | C5 | 133.1° | 133.9° |
| C4 | C3 | H2 | 120.5° | 120.1° |
| C4 | C5 | C13 | 108.2° | 107.0° |
| C4 | C5 | S1 | 125.3° | 126.5° |
| C5 | C13 | C14 | 129.0° | 125.2° |
| C13 | C5 | S1 | 126.4° | 126.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.4° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C5 | S1 | C6 | 105.5° | 103.0° |
| S1 | C6 | C7 | 125.2° | 120.0° |
| S1 | C6 | C12 | 115.7° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.2° |
| C7 | C6 | C12 | 119.1° | 120.0° |
| C6 | C7 | H3 | 119.8° | 119.9° |
| C7 | C8 | C9 | 120.3° | 120.3° |
| C8 | C7 | H3 | 119.8° | 119.9° |
| C7 | C8 | H4 | 119.8° | 119.9° |
| C6 | C12 | C10 | 120.9° | 119.7° |
| C6 | C12 | H7 | 119.6° | 120.1° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H4 | 119.8° | 119.9° |
| C8 | C9 | H5 | 119.9° | 120.0° |
| C12 | C10 | C9 | 119.1° | 119.8° |
| C12 | C10 | C11 | 120.4° | 120.1° |
| C10 | C12 | H7 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C10 | C9 | H5 | 119.9° | 120.0° |
| C10 | C11 | O1 | 115.1° | 120.0° |
| C10 | C11 | O2 | 122.2° | 120.0° |
| O1 | C11 | O2 | 122.7° | 120.0° |
| C11 | O2 | H6 | 109.5° | 117.0° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C22 | C2 | 179.7° | 179.8° |
| CL1 | C1 | C22 | C21 | 179.9° | 179.8° |
| CL1 | C1 | C2 | C3 | 179.9° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.1° | 0.0° |
| CL1 | C1 | C22 | H16 | 0.1° | 0.1° |
| C20 | C19 | C18 | H14 | 180.0° | 179.6° |
| C19 | C20 | C15 | H15 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 0.1° | 0.2° |
| C19 | C20 | C15 | C16 | 1.4° | 0.5° |
| C19 | C20 | C15 | N1 | 179.2° | 179.8° |
| C20 | C19 | C18 | H13 | 179.9° | 179.8° |
| C18 | C19 | C20 | C15 | 0.8° | 0.5° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H12 | 179.9° | 180.0° |
| C18 | C19 | C20 | H15 | 179.2° | 180.0° |
| C1 | C22 | C21 | H16 | 180.0° | 179.8° |
| C22 | C1 | C2 | C3 | 0.4° | 0.2° |
| C1 | C22 | C21 | N1 | 179.8° | 179.8° |
| C1 | C22 | C21 | C4 | 0.1° | 0.5° |
| C22 | C1 | C2 | H1 | 179.6° | 179.8° |
| C2 | C1 | C22 | C21 | 0.4° | 0.5° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C22 | H16 | 179.6° | 179.7° |
| C22 | C21 | N1 | C15 | 0.3° | 0.3° |
| C22 | C21 | N1 | C4 | 179.9° | 179.8° |
| C22 | C21 | N1 | C13 | 179.8° | 179.8° |
| C22 | C21 | C4 | C3 | 0.3° | 0.2° |
| C22 | C21 | C4 | C5 | 179.7° | 179.8° |
| C20 | C15 | C16 | N1 | 177.7° | 179.7° |
| C20 | C15 | C16 | C17 | 1.4° | 0.3° |
| C20 | C15 | N1 | C21 | 102.1° | 64.7° |
| C20 | C15 | N1 | C13 | 77.4° | 115.3° |
| C20 | C15 | C16 | H11 | 178.6° | 179.7° |
| C15 | C20 | C19 | H14 | 179.2° | 180.0° |
| C18 | C17 | C16 | C15 | 0.8° | 0.0° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | H11 | 179.2° | 180.0° |
| C17 | C18 | C19 | H14 | 179.9° | 179.8° |
| C2 | C3 | C4 | C21 | 0.3° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.5° | 179.9° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C16 | C15 | N1 | C21 | 80.1° | 115.0° |
| C16 | C15 | N1 | C13 | 100.4° | 65.0° |
| C15 | C16 | C17 | H12 | 179.2° | 180.0° |
| C16 | C15 | C20 | H15 | 178.5° | 180.0° |
| N1 | C15 | C16 | C17 | 179.2° | 180.0° |
| C15 | N1 | C21 | C13 | 179.6° | 180.0° |
| C15 | N1 | C21 | C4 | 179.7° | 180.0° |
| C15 | N1 | C13 | C5 | 179.8° | 180.0° |
| C15 | N1 | C13 | C14 | 0.3° | 0.1° |
| N1 | C15 | C16 | H11 | 0.8° | 0.0° |
| N1 | C15 | C20 | H15 | 0.8° | 0.3° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| N1 | C21 | C4 | C3 | 179.8° | 180.0° |
| N1 | C21 | C4 | C5 | 0.4° | 0.0° |
| C21 | N1 | C13 | C5 | 0.6° | 0.0° |
| C21 | N1 | C13 | C14 | 179.9° | 180.0° |
| N1 | C21 | C22 | H16 | 0.2° | 0.1° |
| C4 | C21 | N1 | C13 | 0.1° | 0.0° |
| C21 | C4 | C3 | C5 | 179.2° | 180.0° |
| C21 | C4 | C5 | C13 | 0.8° | 0.0° |
| C21 | C4 | C5 | S1 | 179.3° | 180.0° |
| C21 | C4 | C3 | H2 | 179.7° | 180.0° |
| C4 | C21 | C22 | H16 | 179.9° | 179.7° |
| N1 | C13 | C5 | C4 | 0.8° | 0.0° |
| N1 | C13 | C5 | C14 | 179.5° | 180.0° |
| N1 | C13 | C5 | S1 | 179.4° | 180.0° |
| N1 | C13 | C14 | H8 | 89.8° | 90.0° |
| N1 | C13 | C14 | H9 | 150.2° | 30.0° |
| N1 | C13 | C14 | H10 | 30.3° | 150.0° |
| C3 | C4 | C5 | C13 | 179.9° | 180.0° |
| C3 | C4 | C5 | S1 | 1.4° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C5 | C13 | S1 | 178.6° | 180.0° |
| C4 | C5 | C13 | C14 | 179.7° | 180.0° |
| C4 | C5 | S1 | C6 | 69.2° | 90.0° |
| C5 | C4 | C3 | H2 | 0.5° | 0.0° |
| C13 | C5 | S1 | C6 | 112.5° | 90.0° |
| C5 | C13 | C14 | H8 | 89.7° | 90.0° |
| C5 | C13 | C14 | H9 | 30.3° | 150.1° |
| C5 | C13 | C14 | H10 | 150.3° | 30.0° |
| C14 | C13 | C5 | S1 | 1.1° | 0.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C5 | S1 | C6 | C7 | 9.4° | 0.3° |
| C5 | S1 | C6 | C12 | 171.0° | 180.0° |
| S1 | C6 | C7 | C12 | 179.6° | 179.7° |
| S1 | C6 | C7 | C8 | 179.6° | 180.0° |
| S1 | C6 | C12 | C10 | 179.7° | 179.7° |
| S1 | C6 | C7 | H3 | 0.4° | 0.0° |
| S1 | C6 | C12 | H7 | 0.3° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C12 | C10 | 0.1° | 0.5° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C7 | C6 | C12 | H7 | 179.9° | 179.8° |
| C8 | C7 | C6 | C12 | 0.0° | 0.3° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H5 | 179.9° | 180.0° |
| C6 | C12 | C10 | H7 | 180.0° | 179.7° |
| C6 | C12 | C10 | C9 | 0.1° | 0.5° |
| C6 | C12 | C10 | C11 | 179.9° | 179.7° |
| C12 | C6 | C7 | H3 | 180.0° | 179.8° |
| C8 | C9 | C10 | C12 | 0.0° | 0.3° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.9° | 179.9° |
| C12 | C10 | C9 | C11 | 180.0° | 179.8° |
| C12 | C10 | C11 | O1 | 0.6° | 0.3° |
| C12 | C10 | C11 | O2 | 179.5° | 179.7° |
| C12 | C10 | C9 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | O1 | 179.4° | 180.0° |
| C9 | C10 | C11 | O2 | 0.5° | 0.1° |
| C10 | C9 | C8 | H4 | 179.9° | 180.0° |
| C9 | C10 | C12 | H7 | 179.9° | 179.8° |
| C10 | C11 | O1 | O2 | 179.9° | 179.9° |
| C11 | C10 | C9 | H5 | 0.0° | 0.1° |
| C10 | C11 | O2 | H6 | 179.9° | 180.0° |
| C11 | C10 | C12 | H7 | 0.1° | 0.0° |
| O1 | C11 | O2 | H6 | 0.0° | 0.1° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
| H4 | C8 | C9 | H5 | 0.1° | 0.0° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
| H11 | C16 | C17 | H12 | 0.8° | 0.0° |
| H12 | C17 | C18 | H13 | 0.1° | 0.0° |
| H13 | C18 | C19 | H14 | 0.1° | 0.2° |
| H14 | C19 | C20 | H15 | 0.8° | 0.4° |
