B38
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C8 | sing | 1.53Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O12 | C7 | doub | 1.21Å | 1.26Å | |
| C10 | C7 | sing | 1.47Å | 1.50Å | |
| C7 | C3 | sing | 1.52Å | 1.55Å | |
| C10 | C6 | doub | 1.40Å | 1.49Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.33Å | Aromatic |
| C6 | O2 | sing | 1.35Å | 1.32Å | |
| C5 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | N27 | sing | 1.47Å | 1.49Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C15 | C13 | doub | 1.38Å | 1.50Å | Aromatic |
| C13 | C10 | sing | 1.40Å | 1.33Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | N27 | sing | 1.47Å | 1.49Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C3 | C1 | sing | 1.53Å | 1.55Å | |
| O2 | C1 | sing | 1.43Å | 1.46Å | |
| C1 | C5 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C14 | C11 | doub | 1.38Å | 1.50Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.39Å | 1.33Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N27 | C26 | sing | 1.35Å | 1.39Å | |
| C26 | C20 | sing | 1.47Å | 1.53Å | |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| C21 | C25 | sing | 1.46Å | 1.39Å | Aromatic |
| C21 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | O28 | doub | 1.22Å | 1.24Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N23 | C22 | sing | 1.37Å | 1.35Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.32Å | Aromatic |
| N24 | C25 | doub | 1.30Å | 1.35Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C4 | C8 | 113.3° | 109.3° |
| C1 | C4 | H4 | 108.2° | 109.5° |
| C1 | C4 | H4A | 107.4° | 109.5° |
| C4 | C1 | C3 | 112.1° | 109.2° |
| C4 | C1 | O2 | 106.2° | 109.6° |
| C4 | C1 | C5 | 105.3° | 109.6° |
| C8 | C4 | H4 | 108.3° | 109.5° |
| C8 | C4 | H4A | 107.4° | 109.5° |
| C4 | C8 | N27 | 109.6° | 108.8° |
| C4 | C8 | H8 | 109.4° | 109.6° |
| C4 | C8 | H8A | 109.4° | 109.6° |
| H4 | C4 | H4A | 112.5° | 109.5° |
| O12 | C7 | C10 | 121.6° | 121.7° |
| O12 | C7 | C3 | 125.4° | 121.7° |
| C10 | C7 | C3 | 112.9° | 116.6° |
| C7 | C10 | C6 | 117.9° | 119.0° |
| C7 | C10 | C13 | 121.2° | 120.8° |
| C7 | C3 | C1 | 112.4° | 107.2° |
| C7 | C3 | H3 | 108.5° | 109.9° |
| C7 | C3 | H3A | 107.9° | 109.9° |
| C10 | C6 | C11 | 120.7° | 119.2° |
| C10 | C6 | O2 | 122.6° | 120.8° |
| C6 | C10 | C13 | 120.8° | 120.2° |
| C11 | C6 | O2 | 116.7° | 120.0° |
| C6 | C11 | C14 | 119.1° | 120.1° |
| C6 | C11 | H11 | 120.5° | 119.9° |
| C6 | O2 | C1 | 116.4° | 118.7° |
| C5 | C9 | N27 | 112.2° | 108.8° |
| C5 | C9 | H9 | 108.6° | 109.6° |
| C5 | C9 | H9A | 108.0° | 109.7° |
| C9 | C5 | C1 | 119.2° | 109.3° |
| C9 | C5 | H5 | 106.4° | 109.5° |
| C9 | C5 | H5A | 104.1° | 109.5° |
| N27 | C9 | H9 | 108.6° | 109.5° |
| N27 | C9 | H9A | 108.0° | 109.6° |
| C9 | N27 | C8 | 112.4° | 118.7° |
| C9 | N27 | C26 | 122.7° | 120.5° |
| H9 | C9 | H9A | 111.6° | 109.6° |
| C15 | C13 | C10 | 118.6° | 119.6° |
| C15 | C13 | H13 | 120.7° | 120.2° |
| C13 | C15 | C16 | 119.2° | 119.9° |
| C13 | C15 | C14 | 120.6° | 120.2° |
| C10 | C13 | H13 | 120.7° | 120.2° |
| N27 | C8 | H8 | 109.4° | 109.5° |
| N27 | C8 | H8A | 109.4° | 109.6° |
| C8 | N27 | C26 | 124.9° | 120.7° |
| H8 | C8 | H8A | 109.6° | 109.7° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.4° | 109.5° |
| C16 | C15 | C14 | 120.3° | 119.9° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C3 | C1 | O2 | 105.5° | 109.4° |
| C3 | C1 | C5 | 108.8° | 109.3° |
| C1 | C3 | H3 | 108.5° | 109.9° |
| C1 | C3 | H3A | 107.8° | 109.9° |
| O2 | C1 | C5 | 118.9° | 109.6° |
| C1 | C5 | H5 | 106.3° | 109.5° |
| C1 | C5 | H5A | 104.1° | 109.4° |
| H3 | C3 | H3A | 111.7° | 110.0° |
| H5 | C5 | H5A | 117.4° | 109.5° |
| C14 | C11 | H11 | 120.4° | 120.0° |
| C11 | C14 | C15 | 120.2° | 120.7° |
| C11 | C14 | H14 | 119.9° | 119.7° |
| C15 | C14 | H14 | 119.9° | 119.7° |
| N27 | C26 | C20 | 121.3° | 120.0° |
| N27 | C26 | O28 | 119.5° | 119.9° |
| C26 | C20 | C19 | 120.6° | 120.3° |
| C26 | C20 | C22 | 121.9° | 120.2° |
| C20 | C26 | O28 | 119.1° | 120.1° |
| C19 | C20 | C22 | 117.5° | 119.5° |
| C20 | C19 | C18 | 122.8° | 120.5° |
| C20 | C19 | H19 | 118.6° | 119.7° |
| C20 | C22 | C21 | 119.9° | 119.4° |
| C20 | C22 | N23 | 133.0° | 133.8° |
| C22 | C21 | C25 | 106.0° | 106.3° |
| C22 | C21 | C17 | 121.3° | 119.9° |
| C21 | C22 | N23 | 107.0° | 106.8° |
| C25 | C21 | C17 | 132.7° | 133.8° |
| C21 | C25 | N24 | 107.3° | 107.7° |
| C21 | C25 | H25 | 126.3° | 126.2° |
| C21 | C17 | C18 | 119.3° | 120.0° |
| C21 | C17 | H17 | 120.4° | 120.0° |
| C19 | C18 | C17 | 119.2° | 120.7° |
| C19 | C18 | H18 | 120.4° | 119.7° |
| C18 | C19 | H19 | 118.6° | 119.7° |
| C17 | C18 | H18 | 120.4° | 119.6° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| C22 | N23 | N24 | 109.4° | 109.2° |
| C22 | N23 | HN23 | 125.3° | 125.4° |
| N23 | N24 | C25 | 110.3° | 110.0° |
| N24 | N23 | HN23 | 125.3° | 125.4° |
| N24 | C25 | H25 | 126.3° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C4 | C8 | H4 | 120.0° | 120.0° |
| C1 | C4 | C8 | H4A | 118.4° | 119.9° |
| C1 | C4 | H4 | H4A | 118.5° | 120.1° |
| C4 | C1 | C3 | C7 | 176.5° | 178.6° |
| C4 | C1 | O2 | C6 | 178.7° | 172.4° |
| C4 | C1 | C5 | C9 | 45.3° | 61.3° |
| C1 | C4 | C8 | N27 | 63.6° | 54.6° |
| C1 | C4 | C8 | H8 | 176.4° | 174.3° |
| C1 | C4 | C8 | H8A | 56.4° | 65.3° |
| C4 | C1 | C3 | O2 | 115.2° | 120.0° |
| C4 | C1 | C3 | C5 | 116.1° | 119.9° |
| C4 | C1 | O2 | C5 | 118.4° | 120.3° |
| C4 | C1 | C3 | H3 | 63.5° | 62.0° |
| C4 | C1 | C3 | H3A | 57.7° | 59.2° |
| C4 | C1 | C5 | H5 | 74.7° | 58.7° |
| C4 | C1 | C5 | H5A | 160.6° | 178.7° |
| C8 | C4 | H4 | H4A | 118.4° | 120.1° |
| C4 | C8 | N27 | C9 | 58.9° | 53.6° |
| C4 | C8 | N27 | H8 | 120.0° | 119.8° |
| C4 | C8 | N27 | H8A | 120.0° | 119.9° |
| C4 | C8 | H8 | H8A | 120.0° | 120.4° |
| C8 | C4 | C1 | C3 | 171.7° | 178.9° |
| C8 | C4 | C1 | O2 | 73.5° | 59.0° |
| C8 | C4 | C1 | C5 | 53.6° | 61.3° |
| C4 | C8 | N27 | C26 | 124.1° | 126.4° |
| H4 | C4 | C8 | N27 | 56.4° | 174.6° |
| H4 | C4 | C8 | H8 | 63.6° | 65.7° |
| H4 | C4 | C8 | H8A | 176.4° | 54.7° |
| H4 | C4 | C1 | C3 | 51.7° | 59.0° |
| H4 | C4 | C1 | O2 | 166.5° | 61.0° |
| H4 | C4 | C1 | C5 | 66.4° | 178.7° |
| H4A | C4 | C8 | N27 | 178.0° | 65.3° |
| H4A | C4 | C8 | H8 | 58.0° | 54.4° |
| H4A | C4 | C8 | H8A | 62.0° | 174.8° |
| H4A | C4 | C1 | C3 | 69.9° | 61.2° |
| H4A | C4 | C1 | O2 | 44.9° | 178.9° |
| H4A | C4 | C1 | C5 | 171.9° | 58.6° |
| O12 | C7 | C10 | C3 | 175.9° | 180.0° |
| O12 | C7 | C10 | C6 | 171.7° | 168.1° |
| O12 | C7 | C10 | C13 | 5.8° | 11.8° |
| O12 | C7 | C3 | C1 | 140.6° | 140.1° |
| O12 | C7 | C3 | H3 | 20.6° | 20.7° |
| O12 | C7 | C3 | H3A | 100.6° | 100.4° |
| C7 | C10 | C6 | C13 | 177.5° | 179.9° |
| C7 | C10 | C6 | C11 | 178.4° | 179.4° |
| C7 | C10 | C6 | O2 | 0.6° | 0.6° |
| C7 | C10 | C13 | C15 | 178.9° | 179.6° |
| C7 | C10 | C13 | H13 | 1.1° | 0.4° |
| C10 | C7 | C3 | C1 | 35.0° | 39.9° |
| C10 | C7 | C3 | H3 | 155.1° | 159.3° |
| C10 | C7 | C3 | H3A | 83.7° | 79.5° |
| C3 | C7 | C10 | C6 | 4.2° | 11.9° |
| C3 | C7 | C10 | C13 | 178.3° | 168.2° |
| C7 | C3 | C1 | H3 | 120.0° | 119.4° |
| C7 | C3 | C1 | H3A | 118.8° | 119.4° |
| C7 | C3 | C1 | O2 | 61.2° | 58.7° |
| C7 | C3 | C1 | C5 | 67.5° | 61.4° |
| C7 | C3 | H3 | H3A | 118.8° | 121.1° |
| C10 | C6 | C11 | O2 | 179.1° | 179.9° |
| C6 | C10 | C13 | C15 | 1.5° | 0.3° |
| C6 | C10 | C13 | H13 | 178.5° | 179.7° |
| C10 | C6 | O2 | C1 | 30.7° | 22.4° |
| C10 | C6 | C11 | C14 | 0.2° | 0.3° |
| C10 | C6 | C11 | H11 | 179.8° | 179.7° |
| C11 | C6 | C10 | C13 | 0.9° | 0.5° |
| C11 | C6 | O2 | C1 | 148.4° | 157.6° |
| C6 | C11 | C14 | H11 | 180.0° | 180.0° |
| C6 | C11 | C14 | C15 | 0.2° | 0.0° |
| C6 | C11 | C14 | H14 | 179.7° | 179.9° |
| O2 | C6 | C10 | C13 | 178.1° | 179.5° |
| C6 | O2 | C1 | C3 | 59.5° | 52.6° |
| C6 | O2 | C1 | C5 | 62.9° | 67.2° |
| O2 | C6 | C11 | C14 | 178.9° | 179.6° |
| O2 | C6 | C11 | H11 | 1.1° | 0.4° |
| C5 | C9 | N27 | H9 | 120.0° | 119.8° |
| C5 | C9 | N27 | H9A | 118.8° | 120.0° |
| C5 | C9 | H9 | H9A | 118.9° | 120.5° |
| C5 | C9 | N27 | C8 | 49.1° | 53.6° |
| C9 | C5 | C1 | C3 | 165.7° | 179.0° |
| C9 | C5 | C1 | O2 | 73.6° | 59.0° |
| C9 | C5 | C1 | H5 | 120.0° | 120.0° |
| C9 | C5 | C1 | H5A | 115.3° | 119.9° |
| C9 | C5 | H5 | H5A | 116.0° | 120.1° |
| C5 | C9 | N27 | C26 | 133.7° | 126.4° |
| N27 | C9 | H9 | H9A | 118.9° | 120.3° |
| C9 | N27 | C8 | C26 | 177.1° | 180.0° |
| C9 | N27 | C8 | H8 | 178.9° | 173.4° |
| C9 | N27 | C8 | H8A | 61.1° | 66.2° |
| N27 | C9 | C5 | C1 | 44.5° | 54.6° |
| N27 | C9 | C5 | H5 | 75.5° | 65.4° |
| N27 | C9 | C5 | H5A | 159.8° | 174.5° |
| C9 | N27 | C26 | C20 | 1.2° | 5.8° |
| C9 | N27 | C26 | O28 | 179.2° | 174.2° |
| H9 | C9 | N27 | C8 | 70.9° | 66.1° |
| H9 | C9 | C5 | C1 | 75.5° | 65.1° |
| H9 | C9 | C5 | H5 | 164.5° | 174.9° |
| H9 | C9 | C5 | H5A | 39.8° | 54.7° |
| H9 | C9 | N27 | C26 | 106.3° | 113.8° |
| H9A | C9 | N27 | C8 | 168.0° | 173.6° |
| H9A | C9 | C5 | C1 | 163.3° | 174.5° |
| H9A | C9 | C5 | H5 | 43.3° | 54.5° |
| H9A | C9 | C5 | H5A | 81.3° | 65.6° |
| H9A | C9 | N27 | C26 | 14.9° | 6.4° |
| C15 | C13 | C10 | H13 | 180.0° | 180.0° |
| C13 | C15 | C16 | C14 | 179.5° | 180.0° |
| C13 | C15 | C16 | H16 | 124.6° | 90.0° |
| C13 | C15 | C16 | H16A | 115.4° | 150.0° |
| C13 | C15 | C16 | H16B | 4.5° | 29.9° |
| C13 | C15 | C14 | C11 | 0.9° | 0.2° |
| C13 | C15 | C14 | H14 | 179.1° | 179.9° |
| C10 | C13 | C15 | C16 | 178.9° | 180.0° |
| C10 | C13 | C15 | C14 | 1.6° | 0.0° |
| H13 | C13 | C15 | C16 | 1.1° | 0.1° |
| H13 | C13 | C15 | C14 | 178.5° | 179.9° |
| N27 | C8 | H8 | H8A | 120.0° | 120.3° |
| C8 | N27 | C26 | C20 | 178.0° | 174.1° |
| C8 | N27 | C26 | O28 | 4.0° | 5.8° |
| H8 | C8 | N27 | C26 | 4.1° | 6.6° |
| H8A | C8 | N27 | C26 | 116.0° | 113.7° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 119.9° |
| C15 | C16 | H16A | H16B | 119.9° | 120.0° |
| C16 | C15 | C14 | C11 | 179.6° | 179.8° |
| C16 | C15 | C14 | H14 | 0.4° | 0.1° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H16 | C16 | C15 | C14 | 55.0° | 90.0° |
| H16A | C16 | C15 | C14 | 65.0° | 30.0° |
| H16B | C16 | C15 | C14 | 175.0° | 150.1° |
| C3 | C1 | O2 | C5 | 122.4° | 119.9° |
| C1 | C3 | H3 | H3A | 118.8° | 121.2° |
| C3 | C1 | C5 | H5 | 45.7° | 61.0° |
| C3 | C1 | C5 | H5A | 79.0° | 59.0° |
| O2 | C1 | C3 | H3 | 178.7° | 178.0° |
| O2 | C1 | C3 | H3A | 57.5° | 60.8° |
| O2 | C1 | C5 | H5 | 166.4° | 179.0° |
| O2 | C1 | C5 | H5A | 41.8° | 60.9° |
| C5 | C1 | C3 | H3 | 52.6° | 57.9° |
| C5 | C1 | C3 | H3A | 173.8° | 179.1° |
| C1 | C5 | H5 | H5A | 116.0° | 120.0° |
| C11 | C14 | C15 | H14 | 180.0° | 179.9° |
| H11 | C11 | C14 | C15 | 179.8° | 180.0° |
| H11 | C11 | C14 | H14 | 0.3° | 0.0° |
| N27 | C26 | C20 | O28 | 178.0° | 180.0° |
| N27 | C26 | C20 | C19 | 102.7° | 53.8° |
| N27 | C26 | C20 | C22 | 76.4° | 126.4° |
| C26 | C20 | C19 | C22 | 179.1° | 179.8° |
| C26 | C20 | C22 | C21 | 179.5° | 179.7° |
| C26 | C20 | C19 | C18 | 178.9° | 179.7° |
| C26 | C20 | C19 | H19 | 1.1° | 0.2° |
| C26 | C20 | C22 | N23 | 1.5° | 0.2° |
| C19 | C20 | C22 | C21 | 0.4° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C19 | C20 | C26 | O28 | 75.3° | 126.2° |
| C19 | C20 | C22 | N23 | 179.4° | 179.9° |
| C20 | C22 | C21 | N23 | 179.2° | 179.9° |
| C20 | C22 | C21 | C25 | 179.5° | 179.9° |
| C20 | C22 | C21 | C17 | 1.3° | 0.0° |
| C22 | C20 | C19 | C18 | 0.2° | 0.1° |
| C22 | C20 | C19 | H19 | 179.8° | 180.0° |
| C22 | C20 | C26 | O28 | 105.6° | 53.6° |
| C20 | C22 | N23 | N24 | 179.5° | 179.9° |
| C20 | C22 | N23 | HN23 | 0.6° | 0.1° |
| C22 | C21 | C25 | C17 | 179.1° | 179.9° |
| C22 | C21 | C17 | C18 | 1.4° | 0.0° |
| C22 | C21 | C17 | H17 | 178.6° | 180.0° |
| C21 | C22 | N23 | N24 | 0.4° | 0.0° |
| C22 | C21 | C25 | N24 | 0.1° | 0.0° |
| C22 | C21 | C25 | H25 | 179.9° | 180.0° |
| C21 | C22 | N23 | HN23 | 179.6° | 180.0° |
| C25 | C21 | C17 | C18 | 179.6° | 180.0° |
| C25 | C21 | C17 | H17 | 0.5° | 0.1° |
| C25 | C21 | C22 | N23 | 0.3° | 0.0° |
| C21 | C25 | N24 | N23 | 0.2° | 0.0° |
| C21 | C25 | N24 | H25 | 180.0° | 179.9° |
| C21 | C17 | C18 | C19 | 0.8° | 0.0° |
| C21 | C17 | C18 | H17 | 180.0° | 180.0° |
| C21 | C17 | C18 | H18 | 179.3° | 180.0° |
| C17 | C21 | C22 | N23 | 179.5° | 179.9° |
| C17 | C21 | C25 | N24 | 179.2° | 179.9° |
| C17 | C21 | C25 | H25 | 0.8° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 179.2° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H18 | C18 | C17 | H17 | 0.8° | 0.0° |
| C22 | N23 | N24 | HN23 | 180.0° | 180.0° |
| C22 | N23 | N24 | C25 | 0.4° | 0.0° |
| N23 | N24 | C25 | H25 | 179.8° | 179.9° |
| C25 | N24 | N23 | HN23 | 179.7° | 180.0° |
