AEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| O15 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | N12 | sing | 1.35Å | 1.40Å | |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| N12 | C16 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.35Å | 1.40Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C13 | O14 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| N22 | C18 | doub | 1.29Å | 1.30Å | |
| N22 | N21 | sing | 1.40Å | 1.36Å | |
| C18 | N19 | sing | 1.37Å | 1.38Å | |
| N21 | C20 | sing | 1.35Å | 1.34Å | |
| N19 | C23 | sing | 1.40Å | 1.44Å | |
| N19 | C20 | sing | 1.35Å | 1.38Å | |
| C29 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | S24 | doub | 1.71Å | 1.67Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| N21 | H11 | sing | 0.97Å | 1.00Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 121.2° | 121.6° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C4 | C3 | H2 | 119.4° | 119.2° |
| C3 | C4 | H3 | 119.8° | 119.9° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 119.4° | 119.2° |
| C4 | C5 | C11 | 120.0° | 122.3° |
| C4 | C5 | C6 | 120.1° | 119.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C2 | C1 | C6 | 118.3° | 118.9° |
| C2 | C1 | C10 | 123.4° | 122.2° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C11 | C5 | C6 | 120.0° | 118.7° |
| C5 | C11 | O15 | 122.6° | 119.8° |
| C5 | C11 | N12 | 117.0° | 120.3° |
| C5 | C6 | C1 | 119.5° | 120.3° |
| C5 | C6 | C7 | 121.0° | 119.5° |
| C6 | C1 | C10 | 118.3° | 118.9° |
| C1 | C6 | C7 | 119.5° | 120.3° |
| C1 | C10 | C9 | 120.6° | 120.1° |
| C1 | C10 | H6 | 119.7° | 120.0° |
| O15 | C11 | N12 | 120.4° | 119.8° |
| C11 | N12 | C16 | 117.5° | 118.8° |
| C11 | N12 | C13 | 125.1° | 122.5° |
| C6 | C7 | C8 | 120.1° | 119.0° |
| C6 | C7 | C13 | 120.0° | 118.7° |
| C10 | C9 | C8 | 121.1° | 121.6° |
| C10 | C9 | H5 | 119.4° | 119.2° |
| C9 | C10 | H6 | 119.7° | 120.0° |
| C16 | N12 | C13 | 117.4° | 118.8° |
| N12 | C16 | C17 | 111.8° | 109.4° |
| N12 | C16 | H7 | 108.9° | 109.5° |
| N12 | C16 | H8 | 108.9° | 109.5° |
| N12 | C13 | C7 | 116.9° | 120.4° |
| N12 | C13 | O14 | 120.4° | 119.8° |
| C8 | C7 | C13 | 119.9° | 122.3° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C7 | C8 | H4 | 119.8° | 119.9° |
| C7 | C13 | O14 | 122.6° | 119.8° |
| C9 | C8 | H4 | 119.8° | 120.0° |
| C8 | C9 | H5 | 119.4° | 119.2° |
| C16 | C17 | C18 | 111.9° | 109.5° |
| C17 | C16 | H7 | 108.9° | 109.5° |
| C17 | C16 | H8 | 108.9° | 109.5° |
| C16 | C17 | H9 | 108.9° | 109.5° |
| C16 | C17 | H10 | 108.9° | 109.5° |
| C17 | C18 | N22 | 125.1° | 125.6° |
| C17 | C18 | N19 | 123.7° | 125.6° |
| C18 | C17 | H9 | 108.8° | 109.4° |
| C18 | C17 | H10 | 108.9° | 109.5° |
| C18 | N22 | N21 | 104.2° | 108.1° |
| N22 | C18 | N19 | 111.2° | 108.8° |
| N22 | N21 | C20 | 113.9° | 107.3° |
| N22 | N21 | H11 | 123.0° | 126.4° |
| C18 | N19 | C23 | 128.4° | 125.8° |
| C18 | N19 | C20 | 107.1° | 108.3° |
| N21 | C20 | N19 | 103.6° | 107.4° |
| N21 | C20 | S24 | 128.8° | 126.3° |
| C20 | N21 | H11 | 123.1° | 126.3° |
| C23 | N19 | C20 | 124.4° | 125.9° |
| N19 | C23 | C29 | 119.8° | 120.1° |
| N19 | C23 | C25 | 120.1° | 120.1° |
| N19 | C20 | S24 | 127.6° | 126.3° |
| C23 | C29 | C28 | 119.7° | 119.9° |
| C29 | C23 | C25 | 120.1° | 119.8° |
| C23 | C29 | H16 | 120.1° | 120.0° |
| C29 | C28 | C27 | 120.4° | 120.1° |
| C29 | C28 | H15 | 119.8° | 119.9° |
| C28 | C29 | H16 | 120.2° | 120.1° |
| C23 | C25 | C26 | 119.5° | 119.9° |
| C23 | C25 | H12 | 120.2° | 120.1° |
| C28 | C27 | C26 | 119.9° | 120.1° |
| C28 | C27 | H14 | 120.1° | 119.9° |
| C27 | C28 | H15 | 119.8° | 120.0° |
| C25 | C26 | C27 | 120.4° | 120.1° |
| C26 | C25 | H12 | 120.3° | 120.0° |
| C25 | C26 | H13 | 119.8° | 120.0° |
| C27 | C26 | H13 | 119.8° | 119.9° |
| C26 | C27 | H14 | 120.1° | 120.0° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | C4 | C5 | C11 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C4 | C3 | C2 | H1 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | C10 | 178.3° | 179.7° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C4 | C5 | C11 | C6 | 179.5° | 179.9° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C4 | C5 | C11 | O15 | 2.2° | 0.1° |
| C4 | C5 | C11 | N12 | 178.2° | 180.0° |
| C4 | C5 | C6 | C7 | 177.7° | 179.7° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C6 | C10 | 178.7° | 179.7° |
| C2 | C1 | C6 | C7 | 178.5° | 179.7° |
| C2 | C1 | C10 | C9 | 178.3° | 179.8° |
| C1 | C2 | C3 | H2 | 179.1° | 180.0° |
| C2 | C1 | C10 | H6 | 1.7° | 0.3° |
| C11 | C5 | C6 | C1 | 178.9° | 180.0° |
| C5 | C11 | O15 | N12 | 179.5° | 180.0° |
| C11 | C5 | C6 | C7 | 1.8° | 0.2° |
| C5 | C11 | N12 | C16 | 179.3° | 180.0° |
| C5 | C11 | N12 | C13 | 0.6° | 0.3° |
| C11 | C5 | C4 | H3 | 0.6° | 0.0° |
| C5 | C6 | C1 | C7 | 179.3° | 179.8° |
| C5 | C6 | C1 | C10 | 179.6° | 179.7° |
| C6 | C5 | C11 | O15 | 178.3° | 180.0° |
| C6 | C5 | C11 | N12 | 1.3° | 0.1° |
| C5 | C6 | C7 | C8 | 179.4° | 179.8° |
| C5 | C6 | C7 | C13 | 0.5° | 0.2° |
| C6 | C5 | C4 | H3 | 178.9° | 179.9° |
| C6 | C1 | C10 | C9 | 0.4° | 0.2° |
| C1 | C6 | C7 | C8 | 0.1° | 0.0° |
| C1 | C6 | C7 | C13 | 179.8° | 180.0° |
| C6 | C1 | C2 | H1 | 179.7° | 180.0° |
| C6 | C1 | C10 | H6 | 179.6° | 180.0° |
| C10 | C1 | C6 | C7 | 0.3° | 0.1° |
| C1 | C10 | C9 | H6 | 180.0° | 179.9° |
| C1 | C10 | C9 | C8 | 0.3° | 0.2° |
| C10 | C1 | C2 | H1 | 1.7° | 0.3° |
| C1 | C10 | C9 | H5 | 179.7° | 180.0° |
| O15 | C11 | N12 | C16 | 0.3° | 0.0° |
| O15 | C11 | N12 | C13 | 179.8° | 179.7° |
| C11 | N12 | C16 | C13 | 179.9° | 179.7° |
| C11 | N12 | C13 | C7 | 1.9° | 0.3° |
| C11 | N12 | C16 | C17 | 91.3° | 90.0° |
| C11 | N12 | C13 | O14 | 176.3° | 179.7° |
| C11 | N12 | C16 | H7 | 29.0° | 150.0° |
| C11 | N12 | C16 | H8 | 148.3° | 29.9° |
| C6 | C7 | C13 | N12 | 1.3° | 0.0° |
| C6 | C7 | C8 | C13 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C13 | O14 | 176.8° | 180.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C10 | C9 | C8 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | H4 | 179.9° | 179.9° |
| C16 | N12 | C13 | C7 | 178.0° | 180.0° |
| N12 | C16 | C17 | H7 | 120.4° | 120.0° |
| N12 | C16 | C17 | H8 | 120.4° | 120.0° |
| C16 | N12 | C13 | O14 | 3.8° | 0.0° |
| N12 | C16 | C17 | C18 | 163.7° | 180.0° |
| N12 | C16 | H7 | H8 | 118.9° | 120.0° |
| N12 | C16 | C17 | H9 | 43.4° | 60.0° |
| N12 | C16 | C17 | H10 | 75.9° | 60.0° |
| N12 | C13 | C7 | C8 | 178.9° | 180.0° |
| N12 | C13 | C7 | O14 | 178.1° | 180.0° |
| C13 | N12 | C16 | C17 | 88.8° | 90.3° |
| C13 | N12 | C16 | H7 | 150.9° | 29.7° |
| C13 | N12 | C16 | H8 | 31.6° | 149.8° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C13 | O14 | 3.0° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C13 | C7 | C8 | C9 | 179.9° | 180.0° |
| C13 | C7 | C8 | H4 | 0.1° | 0.0° |
| C8 | C9 | C10 | H6 | 179.7° | 180.0° |
| C16 | C17 | C18 | H9 | 120.4° | 120.0° |
| C16 | C17 | C18 | H10 | 120.4° | 120.0° |
| C16 | C17 | C18 | N22 | 53.8° | 0.6° |
| C16 | C17 | C18 | N19 | 127.1° | 179.7° |
| C17 | C16 | H7 | H8 | 118.9° | 120.0° |
| C16 | C17 | H9 | H10 | 118.9° | 120.0° |
| C17 | C18 | N22 | N19 | 179.2° | 179.7° |
| C17 | C18 | N22 | N21 | 179.7° | 179.9° |
| C17 | C18 | N19 | C23 | 3.9° | 0.1° |
| C17 | C18 | N19 | C20 | 180.0° | 180.0° |
| C18 | C17 | C16 | H7 | 75.9° | 60.0° |
| C18 | C17 | C16 | H8 | 43.4° | 60.0° |
| C18 | C17 | H9 | H10 | 118.9° | 120.0° |
| C18 | N22 | N21 | C20 | 0.0° | 0.3° |
| N22 | C18 | N19 | C23 | 175.4° | 179.8° |
| N22 | C18 | N19 | C20 | 0.8° | 0.3° |
| N22 | C18 | C17 | H9 | 174.2° | 120.6° |
| N22 | C18 | C17 | H10 | 66.6° | 119.3° |
| C18 | N22 | N21 | H11 | 180.0° | 179.8° |
| N21 | N22 | C18 | N19 | 0.5° | 0.4° |
| N22 | N21 | C20 | H11 | 180.0° | 179.9° |
| N22 | N21 | C20 | N19 | 0.4° | 0.2° |
| N22 | N21 | C20 | S24 | 179.2° | 179.8° |
| C18 | N19 | C20 | N21 | 0.7° | 0.0° |
| C18 | N19 | C23 | C20 | 175.5° | 180.0° |
| C18 | N19 | C23 | C29 | 107.5° | 112.8° |
| C18 | N19 | C23 | C25 | 73.3° | 67.0° |
| C18 | N19 | C20 | S24 | 178.9° | 180.0° |
| N19 | C18 | C17 | H9 | 6.7° | 59.7° |
| N19 | C18 | C17 | H10 | 112.6° | 60.3° |
| N21 | C20 | N19 | C23 | 175.6° | 180.0° |
| N21 | C20 | N19 | S24 | 179.6° | 180.0° |
| N19 | C23 | C29 | C25 | 179.3° | 179.8° |
| N19 | C23 | C29 | C28 | 179.2° | 179.7° |
| C23 | N19 | C20 | S24 | 4.8° | 0.0° |
| N19 | C23 | C25 | C26 | 179.2° | 180.0° |
| N19 | C23 | C25 | H12 | 0.8° | 0.0° |
| N19 | C23 | C29 | H16 | 0.8° | 0.1° |
| C20 | N19 | C23 | C29 | 68.0° | 67.3° |
| C20 | N19 | C23 | C25 | 111.2° | 113.0° |
| N19 | C20 | N21 | H11 | 179.6° | 180.0° |
| C23 | C29 | C28 | H16 | 180.0° | 179.8° |
| C23 | C29 | C28 | C27 | 0.0° | 0.5° |
| C29 | C23 | C25 | C26 | 0.1° | 0.2° |
| C29 | C23 | C25 | H12 | 179.9° | 179.8° |
| C23 | C29 | C28 | H15 | 180.0° | 179.7° |
| C28 | C29 | C23 | C25 | 0.1° | 0.5° |
| C29 | C28 | C27 | H15 | 180.0° | 179.8° |
| C29 | C28 | C27 | C26 | 0.0° | 0.2° |
| C29 | C28 | C27 | H14 | 180.0° | 179.8° |
| C23 | C25 | C26 | H12 | 180.0° | 180.0° |
| C23 | C25 | C26 | C27 | 0.1° | 0.0° |
| C23 | C25 | C26 | H13 | 179.9° | 180.0° |
| C25 | C23 | C29 | H16 | 179.9° | 179.7° |
| S24 | C20 | N21 | H11 | 0.8° | 0.1° |
| C28 | C27 | C26 | C25 | 0.0° | 0.0° |
| C28 | C27 | C26 | H14 | 180.0° | 180.0° |
| C28 | C27 | C26 | H13 | 180.0° | 180.0° |
| C27 | C28 | C29 | H16 | 180.0° | 179.7° |
| C25 | C26 | C27 | H13 | 180.0° | 179.9° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C27 | C26 | C25 | H12 | 179.9° | 180.0° |
| C26 | C27 | C28 | H15 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.9° | 0.0° |
| H2 | C3 | C4 | H3 | 0.2° | 0.0° |
| H4 | C8 | C9 | H5 | 0.0° | 0.1° |
| H5 | C9 | C10 | H6 | 0.3° | 0.1° |
| H7 | C16 | C17 | H9 | 163.7° | 180.0° |
| H7 | C16 | C17 | H10 | 44.5° | 60.0° |
| H8 | C16 | C17 | H9 | 77.0° | 59.9° |
| H8 | C16 | C17 | H10 | 163.7° | 180.0° |
| H12 | C25 | C26 | H13 | 0.1° | 0.0° |
| H13 | C26 | C27 | H14 | 0.0° | 0.0° |
| H14 | C27 | C28 | H15 | 0.0° | 0.0° |
| H15 | C28 | C29 | H16 | 0.0° | 0.1° |
