AWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | N16 | sing | 1.46Å | 1.48Å | |
| C28 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| N16 | C6 | sing | 1.38Å | 1.35Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.40Å | |
| N7 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| N7 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C25 | C21 | doub | 1.36Å | 1.33Å | Aromatic |
| C25 | N24 | sing | 1.35Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.33Å | Aromatic |
| C15 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | N9 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.37Å | 1.41Å | Aromatic |
| N24 | N23 | sing | 1.40Å | 1.23Å | Aromatic |
| C22 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| N9 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | O2 | sing | 1.36Å | 1.38Å | |
| C1 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.37Å | |
| O13 | C14 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| N24 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C17 | C18 | 113.2° | 109.5° |
| C29 | C17 | N16 | 109.4° | 109.5° |
| C29 | C17 | H13 | 108.6° | 109.4° |
| C17 | C29 | H14 | 109.5° | 109.5° |
| C17 | C29 | H15 | 109.5° | 109.5° |
| C17 | C29 | H16 | 109.5° | 109.5° |
| C18 | C17 | N16 | 107.2° | 109.5° |
| C17 | C18 | C28 | 121.5° | 119.9° |
| C17 | C18 | C19 | 118.6° | 120.0° |
| C18 | C17 | H13 | 108.8° | 109.5° |
| C17 | N16 | C6 | 125.7° | 120.0° |
| C17 | N16 | H12 | 105.3° | 120.0° |
| N16 | C17 | H13 | 109.5° | 109.5° |
| C18 | C28 | C27 | 120.1° | 120.2° |
| C28 | C18 | C19 | 119.8° | 120.1° |
| C18 | C28 | H18 | 119.9° | 119.9° |
| C28 | C27 | C26 | 120.2° | 120.1° |
| C27 | C28 | H18 | 119.9° | 119.8° |
| C28 | C27 | H19 | 119.9° | 119.9° |
| C18 | C19 | C20 | 120.3° | 119.9° |
| C18 | C19 | H17 | 119.8° | 120.1° |
| C27 | C26 | C20 | 120.3° | 119.9° |
| C26 | C27 | H19 | 119.9° | 120.0° |
| C27 | C26 | H20 | 119.8° | 120.0° |
| N16 | C6 | N7 | 119.3° | 120.9° |
| N16 | C6 | C5 | 122.2° | 120.9° |
| C6 | N16 | H12 | 105.3° | 120.0° |
| C19 | C20 | C26 | 119.2° | 119.7° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C20 | C19 | H17 | 119.9° | 120.0° |
| C26 | C20 | C21 | 120.8° | 120.1° |
| C20 | C26 | H20 | 119.8° | 120.1° |
| C20 | C21 | C25 | 127.1° | 126.2° |
| C20 | C21 | C22 | 127.1° | 126.3° |
| C6 | N7 | C8 | 122.2° | 121.5° |
| N7 | C6 | C5 | 118.4° | 118.2° |
| N7 | C8 | C15 | 120.5° | 118.5° |
| N7 | C8 | N9 | 120.2° | 122.9° |
| C6 | C5 | C4 | 124.0° | 121.9° |
| C6 | C5 | C10 | 117.8° | 118.1° |
| C21 | C25 | N24 | 107.8° | 107.6° |
| C25 | C21 | C22 | 105.8° | 107.6° |
| C21 | C25 | H22 | 126.1° | 126.2° |
| C25 | N24 | N23 | 109.1° | 108.2° |
| N24 | C25 | H22 | 126.1° | 126.2° |
| C25 | N24 | H23 | 125.4° | 125.9° |
| C21 | C22 | N23 | 107.2° | 108.1° |
| C21 | C22 | H21 | 126.4° | 125.9° |
| C15 | C8 | N9 | 119.3° | 118.6° |
| C8 | C15 | H9 | 109.5° | 109.5° |
| C8 | C15 | H10 | 109.5° | 109.5° |
| C8 | C15 | H11 | 109.4° | 109.4° |
| C8 | N9 | C10 | 121.1° | 120.5° |
| C4 | C5 | C10 | 118.2° | 119.9° |
| C5 | C4 | C1 | 121.4° | 119.6° |
| C5 | C4 | H1 | 119.3° | 120.2° |
| C5 | C10 | N9 | 120.3° | 118.7° |
| C5 | C10 | C11 | 120.5° | 119.4° |
| C4 | C1 | O2 | 123.5° | 119.6° |
| C4 | C1 | C12 | 119.3° | 120.8° |
| C1 | C4 | H1 | 119.3° | 120.2° |
| N24 | N23 | C22 | 110.0° | 108.5° |
| N23 | N24 | H23 | 125.5° | 125.9° |
| N23 | C22 | H21 | 126.4° | 126.0° |
| C3 | O2 | C1 | 119.6° | 117.0° |
| O2 | C3 | H6 | 109.5° | 109.5° |
| O2 | C3 | H7 | 109.4° | 109.4° |
| O2 | C3 | H8 | 109.5° | 109.4° |
| N9 | C10 | C11 | 119.1° | 121.9° |
| C10 | C11 | C12 | 120.9° | 119.6° |
| C10 | C11 | H5 | 119.6° | 120.3° |
| O2 | C1 | C12 | 117.3° | 119.6° |
| C1 | C12 | C11 | 119.7° | 120.7° |
| C1 | C12 | O13 | 119.5° | 119.7° |
| C11 | C12 | O13 | 120.9° | 119.7° |
| C12 | C11 | H5 | 119.5° | 120.2° |
| C12 | O13 | C14 | 113.9° | 117.0° |
| O13 | C14 | H2 | 109.5° | 109.4° |
| O13 | C14 | H3 | 109.5° | 109.5° |
| O13 | C14 | H4 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H11 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.4° |
| H14 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C17 | C18 | N16 | 120.8° | 120.0° |
| C29 | C17 | C18 | H13 | 120.8° | 119.9° |
| C29 | C17 | N16 | H13 | 119.0° | 120.0° |
| C29 | C17 | C18 | C28 | 42.5° | 80.3° |
| C29 | C17 | C18 | C19 | 139.6° | 100.0° |
| C29 | C17 | N16 | C6 | 136.9° | 85.0° |
| C29 | C17 | N16 | H12 | 14.7° | 95.0° |
| C17 | C29 | H14 | H15 | 120.0° | 120.0° |
| C17 | C29 | H14 | H16 | 120.0° | 120.0° |
| C17 | C29 | H15 | H16 | 120.0° | 120.1° |
| C18 | C17 | N16 | H13 | 117.9° | 120.0° |
| C17 | C18 | C28 | C19 | 177.9° | 179.6° |
| C17 | C18 | C28 | C27 | 179.1° | 179.9° |
| C18 | C17 | N16 | C6 | 100.0° | 155.0° |
| C17 | C18 | C19 | C20 | 179.3° | 180.0° |
| C18 | C17 | N16 | H12 | 137.8° | 25.0° |
| C18 | C17 | C29 | H14 | 180.0° | 60.1° |
| C18 | C17 | C29 | H15 | 60.0° | 180.0° |
| C18 | C17 | C29 | H16 | 60.0° | 59.9° |
| C17 | C18 | C19 | H17 | 0.7° | 0.1° |
| C17 | C18 | C28 | H18 | 0.9° | 0.1° |
| N16 | C17 | C18 | C28 | 78.3° | 39.7° |
| N16 | C17 | C18 | C19 | 99.6° | 139.9° |
| C17 | N16 | C6 | H12 | 122.2° | 180.0° |
| C17 | N16 | C6 | N7 | 14.6° | 0.1° |
| C17 | N16 | C6 | C5 | 167.0° | 180.0° |
| N16 | C17 | C29 | H14 | 60.5° | 60.0° |
| N16 | C17 | C29 | H15 | 179.5° | 60.0° |
| N16 | C17 | C29 | H16 | 59.5° | 180.0° |
| C18 | C28 | C27 | H18 | 180.0° | 180.0° |
| C18 | C28 | C27 | C26 | 0.6° | 0.0° |
| C28 | C18 | C19 | C20 | 1.3° | 0.4° |
| C28 | C18 | C17 | H13 | 163.3° | 159.7° |
| C28 | C18 | C19 | H17 | 178.7° | 179.8° |
| C18 | C28 | C27 | H19 | 179.4° | 180.0° |
| C27 | C28 | C18 | C19 | 1.2° | 0.3° |
| C28 | C27 | C26 | H19 | 180.0° | 179.9° |
| C28 | C27 | C26 | C20 | 0.1° | 0.3° |
| C28 | C27 | C26 | H20 | 179.8° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C26 | 0.9° | 0.1° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C19 | C18 | C17 | H13 | 18.8° | 19.9° |
| C19 | C18 | C28 | H18 | 178.8° | 179.7° |
| C27 | C26 | C20 | C19 | 0.3° | 0.3° |
| C27 | C26 | C20 | H20 | 180.0° | 179.6° |
| C27 | C26 | C20 | C21 | 179.2° | 179.7° |
| C26 | C27 | C28 | H18 | 179.4° | 179.9° |
| N16 | C6 | N7 | C5 | 178.4° | 179.9° |
| N16 | C6 | N7 | C8 | 178.9° | 180.0° |
| N16 | C6 | C5 | C4 | 1.4° | 0.0° |
| N16 | C6 | C5 | C10 | 178.9° | 180.0° |
| C6 | N16 | C17 | H13 | 17.9° | 35.0° |
| C19 | C20 | C26 | C21 | 178.9° | 180.0° |
| C19 | C20 | C21 | C25 | 26.1° | 179.7° |
| C19 | C20 | C21 | C22 | 151.9° | 0.0° |
| C19 | C20 | C26 | H20 | 179.7° | 179.9° |
| C26 | C20 | C21 | C25 | 155.0° | 0.3° |
| C26 | C20 | C21 | C22 | 27.0° | 180.0° |
| C26 | C20 | C19 | H17 | 179.1° | 179.9° |
| C20 | C26 | C27 | H19 | 179.9° | 179.7° |
| C20 | C21 | C25 | C22 | 178.3° | 179.8° |
| C20 | C21 | C25 | N24 | 178.8° | 180.0° |
| C20 | C21 | C22 | N23 | 178.9° | 180.0° |
| C21 | C20 | C19 | H17 | 0.2° | 0.1° |
| C21 | C20 | C26 | H20 | 0.8° | 0.0° |
| C20 | C21 | C22 | H21 | 1.1° | 0.0° |
| C20 | C21 | C25 | H22 | 1.3° | 0.0° |
| C6 | N7 | C8 | C15 | 180.0° | 180.0° |
| C6 | N7 | C8 | N9 | 0.2° | 0.1° |
| N7 | C6 | C5 | C4 | 179.8° | 179.9° |
| N7 | C6 | C5 | C10 | 0.5° | 0.0° |
| N7 | C6 | N16 | H12 | 107.5° | 180.0° |
| C8 | N7 | C6 | C5 | 0.5° | 0.1° |
| N7 | C8 | C15 | N9 | 179.8° | 179.9° |
| N7 | C8 | N9 | C10 | 0.1° | 0.1° |
| N7 | C8 | C15 | H9 | 0.0° | 90.0° |
| N7 | C8 | C15 | H10 | 120.0° | 30.1° |
| N7 | C8 | C15 | H11 | 120.0° | 150.1° |
| C6 | C5 | C4 | C10 | 179.7° | 180.0° |
| C6 | C5 | C4 | C1 | 179.5° | 180.0° |
| C6 | C5 | C10 | N9 | 0.3° | 0.0° |
| C6 | C5 | C10 | C11 | 179.2° | 180.0° |
| C6 | C5 | C4 | H1 | 0.5° | 0.3° |
| C5 | C6 | N16 | H12 | 70.8° | 0.0° |
| C21 | C25 | N24 | H22 | 180.0° | 180.0° |
| C21 | C25 | N24 | N23 | 0.2° | 0.2° |
| C25 | C21 | C22 | N23 | 0.5° | 0.3° |
| C25 | C21 | C22 | H21 | 179.5° | 179.8° |
| C21 | C25 | N24 | H23 | 179.8° | 179.9° |
| N24 | C25 | C21 | C22 | 0.4° | 0.3° |
| C25 | N24 | N23 | H23 | 180.0° | 179.8° |
| C25 | N24 | N23 | C22 | 0.2° | 0.0° |
| C21 | C22 | N23 | N24 | 0.4° | 0.2° |
| C21 | C22 | N23 | H21 | 180.0° | 179.9° |
| C22 | C21 | C25 | H22 | 179.6° | 179.7° |
| C15 | C8 | N9 | C10 | 179.8° | 180.0° |
| C8 | C15 | H9 | H10 | 120.0° | 120.0° |
| C8 | C15 | H9 | H11 | 120.0° | 120.0° |
| C8 | C15 | H10 | H11 | 120.0° | 119.9° |
| C8 | N9 | C10 | C5 | 0.0° | 0.0° |
| C8 | N9 | C10 | C11 | 179.5° | 180.0° |
| N9 | C8 | C15 | H9 | 179.8° | 89.9° |
| N9 | C8 | C15 | H10 | 59.8° | 150.0° |
| N9 | C8 | C15 | H11 | 60.2° | 30.0° |
| C5 | C4 | C1 | H1 | 180.0° | 179.7° |
| C4 | C5 | C10 | N9 | 180.0° | 180.0° |
| C4 | C5 | C10 | C11 | 0.5° | 0.0° |
| C5 | C4 | C1 | O2 | 180.0° | 179.7° |
| C5 | C4 | C1 | C12 | 0.3° | 0.2° |
| C10 | C5 | C4 | C1 | 0.2° | 0.0° |
| C5 | C10 | N9 | C11 | 179.6° | 180.0° |
| C5 | C10 | C11 | C12 | 0.7° | 0.2° |
| C10 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C10 | C11 | H5 | 179.2° | 179.8° |
| C4 | C1 | O2 | C3 | 7.0° | 0.0° |
| C4 | C1 | O2 | C12 | 179.7° | 180.0° |
| C4 | C1 | C12 | C11 | 0.5° | 0.5° |
| C4 | C1 | C12 | O13 | 179.5° | 179.6° |
| N24 | N23 | C22 | H21 | 179.6° | 179.9° |
| N23 | N24 | C25 | H22 | 179.9° | 179.8° |
| C22 | N23 | N24 | H23 | 179.9° | 179.8° |
| C3 | O2 | C1 | C12 | 173.3° | 180.0° |
| O2 | C3 | H6 | H7 | 120.0° | 120.0° |
| O2 | C3 | H6 | H8 | 120.0° | 120.0° |
| O2 | C3 | H7 | H8 | 120.0° | 119.9° |
| N9 | C10 | C11 | C12 | 179.7° | 179.7° |
| N9 | C10 | C11 | H5 | 0.3° | 0.2° |
| C10 | C11 | C12 | C1 | 0.8° | 0.5° |
| C10 | C11 | C12 | H5 | 180.0° | 179.5° |
| C10 | C11 | C12 | O13 | 179.8° | 179.6° |
| O2 | C1 | C12 | C11 | 179.8° | 179.5° |
| O2 | C1 | C12 | O13 | 0.7° | 0.5° |
| O2 | C1 | C4 | H1 | 0.0° | 0.0° |
| C1 | O2 | C3 | H6 | 180.0° | 180.0° |
| C1 | O2 | C3 | H7 | 60.0° | 60.0° |
| C1 | O2 | C3 | H8 | 60.0° | 59.9° |
| C1 | C12 | C11 | O13 | 179.0° | 179.9° |
| C1 | C12 | O13 | C14 | 146.8° | 180.0° |
| C12 | C1 | C4 | H1 | 179.7° | 180.0° |
| C1 | C12 | C11 | H5 | 179.2° | 180.0° |
| C11 | C12 | O13 | C14 | 34.2° | 0.0° |
| C12 | O13 | C14 | H2 | 180.0° | 60.0° |
| C12 | O13 | C14 | H3 | 60.0° | 60.0° |
| C12 | O13 | C14 | H4 | 60.0° | 179.9° |
| O13 | C12 | C11 | H5 | 0.2° | 0.1° |
| O13 | C14 | H2 | H3 | 120.0° | 120.0° |
| O13 | C14 | H2 | H4 | 120.0° | 119.9° |
| O13 | C14 | H3 | H4 | 120.0° | 120.0° |
| H2 | C14 | H3 | H4 | 120.0° | 120.0° |
| H6 | C3 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
| H12 | N16 | C17 | H13 | 104.3° | 145.0° |
| H13 | C17 | C29 | H14 | 59.0° | 180.0° |
| H13 | C17 | C29 | H15 | 61.0° | 60.0° |
| H13 | C17 | C29 | H16 | 179.0° | 60.0° |
| H14 | C29 | H15 | H16 | 120.0° | 120.0° |
| H18 | C28 | C27 | H19 | 0.6° | 0.0° |
| H19 | C27 | C26 | H20 | 0.2° | 0.1° |
| H22 | C25 | N24 | H23 | 0.2° | 0.0° |
