0BB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C1 | sing | 1.46Å | 1.48Å | |
| C1 | C12 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O1 | C10 | doub | 1.22Å | 1.22Å | |
| C8 | C3 | doub | 1.39Å | 1.50Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.50Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.39Å | 1.51Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.40Å | 1.49Å | Aromatic |
| N11 | C7 | sing | 1.39Å | 1.34Å | |
| N9 | C8 | sing | 1.39Å | 1.33Å | |
| C17 | N9 | sing | 1.47Å | 1.47Å | |
| N9 | C10 | sing | 1.35Å | 1.37Å | |
| C10 | N11 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C39 | sing | 1.51Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.45Å | 1.50Å | Aromatic |
| C18 | C22 | doub | 1.32Å | 1.42Å | Aromatic |
| C23 | C19 | doub | 1.41Å | 1.44Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.46Å | Aromatic |
| C26 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.69Å | Aromatic |
| S21 | C22 | sing | 1.75Å | 1.69Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.36Å | 1.43Å | Aromatic |
| C34 | C23 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.37Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| O40 | C39 | doub | 1.21Å | 1.23Å | |
| C39 | O41 | sing | 1.34Å | 1.24Å | |
| O41 | HO41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C1 | C12 | 112.0° | 109.5° |
| N11 | C1 | H1 | 108.6° | 109.5° |
| N11 | C1 | H1A | 108.6° | 109.4° |
| C1 | N11 | C7 | 126.4° | 125.8° |
| C1 | N11 | C10 | 126.3° | 125.8° |
| C12 | C1 | H1 | 108.6° | 109.5° |
| C12 | C1 | H1A | 108.6° | 109.5° |
| C1 | C12 | C13 | 112.3° | 109.4° |
| C1 | C12 | H12 | 108.5° | 109.5° |
| C1 | C12 | H12A | 108.5° | 109.5° |
| H1 | C1 | H1A | 110.3° | 109.5° |
| O1 | C10 | N9 | 123.0° | 125.2° |
| O1 | C10 | N11 | 125.6° | 125.2° |
| C8 | C3 | C4 | 118.0° | 119.9° |
| C8 | C3 | H3 | 121.0° | 120.1° |
| C3 | C8 | C7 | 119.9° | 119.8° |
| C3 | C8 | N9 | 133.2° | 133.4° |
| C4 | C3 | H3 | 121.0° | 120.1° |
| C3 | C4 | C5 | 122.1° | 120.3° |
| C3 | C4 | H4 | 118.9° | 119.8° |
| C5 | C4 | H4 | 118.9° | 119.9° |
| C4 | C5 | C6 | 122.9° | 120.3° |
| C4 | C5 | H5 | 118.6° | 119.9° |
| C6 | C5 | H5 | 118.5° | 119.9° |
| C5 | C6 | C7 | 117.7° | 119.8° |
| C5 | C6 | H6 | 121.1° | 120.0° |
| C7 | C6 | H6 | 121.1° | 120.1° |
| C6 | C7 | C8 | 119.4° | 119.9° |
| C6 | C7 | N11 | 133.8° | 133.3° |
| C8 | C7 | N11 | 106.8° | 106.8° |
| C7 | C8 | N9 | 107.0° | 106.8° |
| C7 | N11 | C10 | 107.3° | 108.3° |
| C8 | N9 | C17 | 128.1° | 125.8° |
| C8 | N9 | C10 | 107.5° | 108.4° |
| C17 | N9 | C10 | 124.4° | 125.8° |
| N9 | C17 | C18 | 117.5° | 109.5° |
| N9 | C17 | H17 | 106.9° | 109.5° |
| N9 | C17 | H17A | 106.9° | 109.5° |
| N9 | C10 | N11 | 111.4° | 109.7° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C13 | C12 | H12A | 108.5° | 109.5° |
| C12 | C13 | C39 | 113.9° | 109.5° |
| C12 | C13 | H13 | 108.0° | 109.5° |
| C12 | C13 | H13A | 108.0° | 109.5° |
| H12 | C12 | H12A | 110.4° | 109.5° |
| C39 | C13 | H13 | 108.0° | 109.4° |
| C39 | C13 | H13A | 108.0° | 109.4° |
| C13 | C39 | O40 | 117.4° | 120.0° |
| C13 | C39 | O41 | 120.1° | 120.0° |
| H13 | C13 | H13A | 110.9° | 109.5° |
| C18 | C17 | H17 | 106.9° | 109.4° |
| C18 | C17 | H17A | 106.9° | 109.5° |
| C17 | C18 | C19 | 126.5° | 122.6° |
| C17 | C18 | C22 | 122.8° | 122.6° |
| H17 | C17 | H17A | 112.0° | 109.5° |
| C19 | C18 | C22 | 110.7° | 114.9° |
| C18 | C19 | C23 | 133.2° | 129.3° |
| C18 | C19 | C20 | 108.9° | 111.8° |
| C18 | C22 | S21 | 113.8° | 111.4° |
| C18 | C22 | H22 | 123.1° | 124.3° |
| C23 | C19 | C20 | 117.8° | 118.8° |
| C19 | C23 | C24 | 120.0° | 120.5° |
| C19 | C23 | C34 | 122.9° | 119.8° |
| C19 | C20 | C26 | 120.3° | 119.7° |
| C19 | C20 | S21 | 112.7° | 109.7° |
| C26 | C20 | S21 | 127.0° | 130.6° |
| C20 | C26 | C25 | 121.4° | 120.2° |
| C20 | C26 | H26 | 119.3° | 119.9° |
| C20 | S21 | C22 | 93.9° | 92.2° |
| S21 | C22 | H22 | 123.1° | 124.3° |
| C24 | C23 | C34 | 117.1° | 119.8° |
| C23 | C24 | C25 | 120.8° | 120.6° |
| C23 | C24 | H24 | 119.6° | 119.7° |
| C23 | C34 | H34 | 109.5° | 109.5° |
| C23 | C34 | H34A | 109.5° | 109.5° |
| C23 | C34 | H34B | 109.5° | 109.5° |
| C25 | C24 | H24 | 119.6° | 119.7° |
| C24 | C25 | C26 | 119.6° | 120.2° |
| C24 | C25 | H25 | 120.2° | 119.9° |
| C26 | C25 | H25 | 120.2° | 119.9° |
| C25 | C26 | H26 | 119.3° | 120.0° |
| H34 | C34 | H34A | 109.4° | 109.5° |
| H34 | C34 | H34B | 109.5° | 109.4° |
| H34A | C34 | H34B | 109.5° | 109.4° |
| O40 | C39 | O41 | 122.5° | 120.0° |
| C39 | O41 | HO41 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C1 | C12 | H1 | 120.0° | 120.0° |
| N11 | C1 | C12 | H1A | 120.0° | 119.9° |
| N11 | C1 | H1 | H1A | 119.0° | 120.0° |
| C1 | N11 | C10 | O1 | 0.3° | 0.1° |
| C1 | N11 | C7 | C6 | 0.3° | 0.7° |
| C1 | N11 | C7 | C8 | 180.0° | 179.5° |
| C1 | N11 | C7 | C10 | 179.7° | 179.9° |
| C1 | N11 | C10 | N9 | 179.8° | 179.2° |
| N11 | C1 | C12 | C13 | 123.2° | 180.0° |
| N11 | C1 | C12 | H12 | 116.9° | 60.0° |
| N11 | C1 | C12 | H12A | 3.2° | 60.0° |
| C12 | C1 | H1 | H1A | 119.0° | 120.0° |
| C12 | C1 | N11 | C7 | 92.1° | 90.0° |
| C12 | C1 | N11 | C10 | 88.3° | 89.9° |
| C1 | C12 | C13 | H12 | 120.0° | 120.0° |
| C1 | C12 | C13 | H12A | 120.0° | 120.0° |
| C1 | C12 | H12 | H12A | 118.9° | 120.0° |
| C1 | C12 | C13 | C39 | 179.8° | 180.0° |
| C1 | C12 | C13 | H13 | 59.8° | 60.1° |
| C1 | C12 | C13 | H13A | 60.2° | 60.0° |
| H1 | C1 | N11 | C7 | 147.9° | 30.0° |
| H1 | C1 | N11 | C10 | 31.7° | 150.0° |
| H1 | C1 | C12 | C13 | 3.2° | 60.0° |
| H1 | C1 | C12 | H12 | 123.1° | 180.0° |
| H1 | C1 | C12 | H12A | 116.8° | 60.0° |
| H1A | C1 | N11 | C7 | 27.9° | 150.1° |
| H1A | C1 | N11 | C10 | 151.7° | 30.0° |
| H1A | C1 | C12 | C13 | 116.9° | 60.0° |
| H1A | C1 | C12 | H12 | 3.1° | 59.9° |
| H1A | C1 | C12 | H12A | 123.2° | 179.9° |
| O1 | C10 | N11 | C7 | 180.0° | 180.0° |
| O1 | C10 | N9 | C8 | 179.9° | 180.0° |
| O1 | C10 | N9 | C17 | 0.4° | 0.0° |
| O1 | C10 | N9 | N11 | 179.5° | 179.3° |
| C8 | C3 | C4 | H3 | 180.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.1° | 0.3° |
| C8 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.1° | 0.5° |
| C3 | C8 | C7 | N9 | 179.9° | 179.6° |
| C3 | C8 | C7 | N11 | 179.8° | 179.7° |
| C3 | C8 | N9 | C17 | 0.3° | 0.0° |
| C3 | C8 | N9 | C10 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.0° | 0.6° |
| C4 | C3 | C8 | N9 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H3 | C3 | C8 | C7 | 180.0° | 179.7° |
| H3 | C3 | C8 | N9 | 0.1° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | N11 | 179.8° | 180.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C7 | C8 | N11 | 179.7° | 179.8° |
| C6 | C7 | C8 | N9 | 179.8° | 179.9° |
| C6 | C7 | N11 | C10 | 180.0° | 179.4° |
| H6 | C6 | C7 | C8 | 179.9° | 179.8° |
| H6 | C6 | C7 | N11 | 0.2° | 0.0° |
| C7 | C8 | N9 | C17 | 179.9° | 179.5° |
| C7 | C8 | N9 | C10 | 0.2° | 0.5° |
| C8 | C7 | N11 | C10 | 0.3° | 0.4° |
| N11 | C7 | C8 | N9 | 0.1° | 0.0° |
| C7 | N11 | C10 | N9 | 0.5° | 0.7° |
| C8 | N9 | C17 | C10 | 179.6° | 180.0° |
| C8 | N9 | C10 | N11 | 0.4° | 0.7° |
| C8 | N9 | C17 | C18 | 95.0° | 86.4° |
| C8 | N9 | C17 | H17 | 25.0° | 153.6° |
| C8 | N9 | C17 | H17A | 145.0° | 33.6° |
| C17 | N9 | C10 | N11 | 179.9° | 179.3° |
| N9 | C17 | C18 | H17 | 120.0° | 120.0° |
| N9 | C17 | C18 | H17A | 120.0° | 120.0° |
| N9 | C17 | H17 | H17A | 116.7° | 120.0° |
| N9 | C17 | C18 | C19 | 170.2° | 173.3° |
| N9 | C17 | C18 | C22 | 9.9° | 6.3° |
| C10 | N9 | C17 | C18 | 85.4° | 93.6° |
| C10 | N9 | C17 | H17 | 154.6° | 26.4° |
| C10 | N9 | C17 | H17A | 34.6° | 146.4° |
| C13 | C12 | H12 | H12A | 118.8° | 120.0° |
| C12 | C13 | C39 | H13 | 120.0° | 120.0° |
| C12 | C13 | C39 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 118.2° | 120.1° |
| C12 | C13 | C39 | O40 | 170.0° | 0.0° |
| C12 | C13 | C39 | O41 | 10.1° | 180.0° |
| H12 | C12 | C13 | C39 | 60.2° | 60.0° |
| H12 | C12 | C13 | H13 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13A | 59.8° | 59.9° |
| H12A | C12 | C13 | C39 | 59.8° | 60.0° |
| H12A | C12 | C13 | H13 | 60.2° | 60.0° |
| H12A | C12 | C13 | H13A | 179.8° | 179.9° |
| C39 | C13 | H13 | H13A | 118.2° | 119.9° |
| C13 | C39 | O40 | O41 | 179.9° | 180.0° |
| C13 | C39 | O41 | HO41 | 180.0° | 180.0° |
| H13 | C13 | C39 | O40 | 50.0° | 120.0° |
| H13 | C13 | C39 | O41 | 130.0° | 60.0° |
| H13A | C13 | C39 | O40 | 70.0° | 120.0° |
| H13A | C13 | C39 | O41 | 109.9° | 60.0° |
| C18 | C17 | H17 | H17A | 116.7° | 120.0° |
| C17 | C18 | C19 | C22 | 179.9° | 179.6° |
| C17 | C18 | C19 | C23 | 0.1° | 0.1° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C17 | C18 | C22 | S21 | 179.8° | 179.9° |
| C17 | C18 | C22 | H22 | 0.2° | 0.1° |
| H17 | C17 | C18 | C19 | 50.3° | 66.7° |
| H17 | C17 | C18 | C22 | 129.8° | 113.7° |
| H17A | C17 | C18 | C19 | 69.8° | 53.3° |
| H17A | C17 | C18 | C22 | 110.2° | 126.3° |
| C18 | C19 | C23 | C20 | 180.0° | 180.0° |
| C18 | C19 | C20 | C26 | 180.0° | 180.0° |
| C18 | C19 | C20 | S21 | 0.1° | 0.0° |
| C19 | C18 | C22 | S21 | 0.1° | 0.5° |
| C19 | C18 | C22 | H22 | 179.9° | 179.7° |
| C18 | C19 | C23 | C24 | 179.8° | 180.0° |
| C18 | C19 | C23 | C34 | 0.2° | 0.0° |
| C22 | C18 | C19 | C23 | 180.0° | 179.7° |
| C22 | C18 | C19 | C20 | 0.0° | 0.3° |
| C18 | C22 | S21 | C20 | 0.2° | 0.4° |
| C18 | C22 | S21 | H22 | 180.0° | 179.8° |
| C23 | C19 | C20 | C26 | 0.0° | 0.1° |
| C23 | C19 | C20 | S21 | 179.9° | 180.0° |
| C19 | C23 | C24 | C34 | 180.0° | 180.0° |
| C19 | C23 | C24 | C25 | 0.1° | 0.0° |
| C19 | C23 | C24 | H24 | 179.8° | 180.0° |
| C19 | C23 | C34 | H34 | 90.0° | 84.0° |
| C19 | C23 | C34 | H34A | 150.0° | 156.0° |
| C19 | C23 | C34 | H34B | 30.0° | 36.0° |
| C19 | C20 | C26 | S21 | 179.9° | 180.0° |
| C19 | C20 | S21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C23 | C24 | 0.2° | 0.0° |
| C20 | C19 | C23 | C34 | 179.8° | 180.0° |
| C19 | C20 | C26 | C25 | 0.1° | 0.1° |
| C19 | C20 | C26 | H26 | 179.9° | 180.0° |
| C26 | C20 | S21 | C22 | 179.9° | 179.8° |
| C20 | C26 | C25 | C24 | 0.1° | 0.1° |
| C20 | C26 | C25 | H26 | 180.0° | 179.8° |
| C20 | C26 | C25 | H25 | 179.9° | 179.9° |
| C20 | S21 | C22 | H22 | 179.9° | 179.8° |
| S21 | C20 | C26 | C25 | 180.0° | 179.9° |
| S21 | C20 | C26 | H26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C23 | C34 | H34 | 90.0° | 96.0° |
| C24 | C23 | C34 | H34A | 30.0° | 24.0° |
| C24 | C23 | C34 | H34B | 150.0° | 144.0° |
| C34 | C23 | C24 | C25 | 179.8° | 180.0° |
| C34 | C23 | C24 | H24 | 0.2° | 0.0° |
| C23 | C34 | H34 | H34A | 120.0° | 120.1° |
| C23 | C34 | H34 | H34B | 120.0° | 120.0° |
| C23 | C34 | H34A | H34B | 120.0° | 120.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 180.0° | 179.9° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| H34 | C34 | H34A | H34B | 120.0° | 119.9° |
| O40 | C39 | O41 | HO41 | 0.0° | 0.0° |
