D55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O8 | sing | 1.44Å | 1.44Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | O3 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O3 | sing | 1.37Å | 1.37Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | O8 | sing | 1.37Å | 1.37Å | |
| C12 | N13 | sing | 1.41Å | 1.41Å | |
| C12 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.34Å | 1.34Å | |
| C14 | O15 | doub | 1.21Å | 1.21Å | |
| C14 | C16 | sing | 1.50Å | 1.50Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | O21 | sing | 1.37Å | 1.37Å | |
| C20 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
| O21 | C22 | sing | 1.44Å | 1.44Å | |
| C22 | C23 | sing | 1.52Å | 1.52Å | |
| C23 | N24 | sing | 1.49Å | 1.49Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2C1 | sing | 1.10Å | 1.10Å | |
| C2 | H2C2 | sing | 1.10Å | 1.10Å | |
| C2 | H2C3 | sing | 1.10Å | 1.10Å | |
| C3 | H3C1 | sing | 1.10Å | 1.10Å | |
| C3 | H3C2 | sing | 1.10Å | 1.10Å | |
| C5 | H5C1 | sing | 1.10Å | 1.10Å | |
| C5 | H5C2 | sing | 1.10Å | 1.10Å | |
| C6 | H6C1 | sing | 1.10Å | 1.10Å | |
| C6 | H6C2 | sing | 1.10Å | 1.10Å | |
| C6 | H6C3 | sing | 1.10Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N13 | H13 | sing | 1.00Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C19 | H193 | sing | 1.10Å | 1.10Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| N24 | H241 | sing | 1.00Å | 1.00Å | |
| N24 | H242 | sing | 1.00Å | 1.00Å | |
| C29 | H291 | sing | 1.10Å | 1.10Å | |
| C29 | H292 | sing | 1.10Å | 1.10Å | |
| C29 | H293 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | O8 | 108.9° | 108.9° |
| C3 | C2 | H2C1 | 109.5° | 109.5° |
| C3 | C2 | H2C2 | 109.5° | 109.5° |
| C3 | C2 | H2C3 | 109.5° | 109.4° |
| C2 | C3 | H3C1 | 109.7° | 109.7° |
| C2 | C3 | H3C2 | 109.8° | 109.8° |
| C3 | O8 | C11 | 118.0° | 118.0° |
| O8 | C3 | H3C1 | 109.7° | 109.7° |
| O8 | C3 | H3C2 | 109.8° | 109.8° |
| C6 | C5 | O3 | 109.0° | 109.0° |
| C6 | C5 | H5C1 | 109.7° | 109.7° |
| C6 | C5 | H5C2 | 109.8° | 109.8° |
| C5 | C6 | H6C1 | 109.5° | 109.5° |
| C5 | C6 | H6C2 | 109.4° | 109.4° |
| C5 | C6 | H6C3 | 109.5° | 109.5° |
| C5 | O3 | C7 | 117.9° | 117.9° |
| O3 | C5 | H5C1 | 109.6° | 109.6° |
| O3 | C5 | H5C2 | 109.7° | 109.7° |
| C8 | C7 | C31 | 119.0° | 119.0° |
| C8 | C7 | O3 | 119.5° | 119.5° |
| C7 | C8 | C9 | 120.6° | 120.6° |
| C7 | C8 | H8 | 119.7° | 119.7° |
| C31 | C7 | O3 | 121.5° | 121.5° |
| C7 | C31 | C12 | 121.1° | 121.1° |
| C7 | C31 | H31 | 119.4° | 119.4° |
| C8 | C9 | C11 | 120.6° | 120.6° |
| C9 | C8 | H8 | 119.7° | 119.7° |
| C8 | C9 | H9 | 119.7° | 119.7° |
| C9 | C11 | C12 | 119.4° | 119.4° |
| C9 | C11 | O8 | 125.3° | 125.3° |
| C11 | C9 | H9 | 119.7° | 119.7° |
| C12 | C11 | O8 | 115.4° | 115.4° |
| C11 | C12 | N13 | 119.2° | 119.2° |
| C11 | C12 | C31 | 119.3° | 119.3° |
| N13 | C12 | C31 | 121.5° | 121.5° |
| C12 | N13 | C14 | 126.1° | 126.1° |
| C12 | N13 | H13 | 117.0° | 117.0° |
| C12 | C31 | H31 | 119.4° | 119.4° |
| N13 | C14 | O15 | 121.8° | 121.8° |
| N13 | C14 | C16 | 116.8° | 116.8° |
| C14 | N13 | H13 | 117.0° | 117.0° |
| O15 | C14 | C16 | 121.4° | 121.4° |
| C14 | C16 | C17 | 120.9° | 120.9° |
| C14 | C16 | C30 | 120.1° | 120.1° |
| C17 | C16 | C30 | 119.0° | 119.0° |
| C16 | C17 | C18 | 121.5° | 121.5° |
| C16 | C17 | H17 | 119.2° | 119.2° |
| C16 | C30 | C28 | 121.4° | 121.4° |
| C16 | C30 | H30 | 119.3° | 119.3° |
| C17 | C18 | C19 | 120.5° | 120.5° |
| C17 | C18 | C20 | 118.6° | 118.6° |
| C18 | C17 | H17 | 119.2° | 119.2° |
| C19 | C18 | C20 | 120.9° | 120.9° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.4° | 109.4° |
| C18 | C20 | O21 | 121.7° | 121.7° |
| C18 | C20 | C28 | 120.4° | 120.4° |
| O21 | C20 | C28 | 118.0° | 118.0° |
| C20 | O21 | C22 | 117.7° | 117.7° |
| C20 | C28 | C29 | 120.3° | 120.3° |
| C20 | C28 | C30 | 119.1° | 119.1° |
| O21 | C22 | C23 | 108.3° | 108.3° |
| O21 | C22 | H221 | 109.9° | 109.9° |
| O21 | C22 | H222 | 110.1° | 110.2° |
| C22 | C23 | N24 | 112.6° | 112.6° |
| C23 | C22 | H221 | 109.8° | 109.9° |
| C23 | C22 | H222 | 110.1° | 110.1° |
| C22 | C23 | H231 | 108.5° | 108.5° |
| C22 | C23 | H232 | 107.7° | 107.7° |
| N24 | C23 | H231 | 108.5° | 108.5° |
| N24 | C23 | H232 | 107.8° | 107.8° |
| C23 | N24 | H241 | 109.5° | 109.5° |
| C23 | N24 | H242 | 109.5° | 109.5° |
| C29 | C28 | C30 | 120.6° | 120.6° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.4° | 109.5° |
| C28 | C29 | H293 | 109.5° | 109.5° |
| C28 | C30 | H30 | 119.3° | 119.3° |
| H2C1 | C2 | H2C2 | 109.5° | 109.4° |
| H2C1 | C2 | H2C3 | 109.5° | 109.5° |
| H2C2 | C2 | H2C3 | 109.4° | 109.5° |
| H3C1 | C3 | H3C2 | 109.0° | 109.0° |
| H5C1 | C5 | H5C2 | 109.1° | 109.1° |
| H6C1 | C6 | H6C2 | 109.5° | 109.5° |
| H6C1 | C6 | H6C3 | 109.4° | 109.4° |
| H6C2 | C6 | H6C3 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H221 | C22 | H222 | 108.6° | 108.5° |
| H231 | C23 | H232 | 111.9° | 111.9° |
| H241 | N24 | H242 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | O8 | H3C1 | 120.0° | 120.0° |
| C2 | C3 | O8 | H3C2 | 120.3° | 120.3° |
| C2 | C3 | O8 | C11 | 163.3° | 163.3° |
| C3 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C3 | C2 | H2C1 | H2C3 | 120.0° | 120.0° |
| C3 | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 120.2° | 120.2° |
| C3 | O8 | C11 | C9 | 37.3° | 37.3° |
| C3 | O8 | C11 | C12 | 141.3° | 141.3° |
| O8 | C3 | C2 | H2C1 | 96.3° | 96.3° |
| O8 | C3 | C2 | H2C2 | 143.7° | 143.7° |
| O8 | C3 | C2 | H2C3 | 23.7° | 23.7° |
| O8 | C3 | H3C1 | H3C2 | 120.2° | 120.2° |
| C6 | C5 | O3 | H5C1 | 120.0° | 120.0° |
| C6 | C5 | O3 | H5C2 | 120.2° | 120.2° |
| C6 | C5 | O3 | C7 | 160.7° | 160.7° |
| C6 | C5 | H5C1 | H5C2 | 120.2° | 120.2° |
| C5 | C6 | H6C1 | H6C2 | 120.0° | 120.0° |
| C5 | C6 | H6C1 | H6C3 | 120.0° | 120.0° |
| C5 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| C5 | O3 | C7 | C8 | 169.0° | 169.0° |
| C5 | O3 | C7 | C31 | 11.5° | 11.5° |
| O3 | C5 | H5C1 | H5C2 | 120.2° | 120.2° |
| O3 | C5 | C6 | H6C1 | 51.8° | 51.8° |
| O3 | C5 | C6 | H6C2 | 68.2° | 68.2° |
| O3 | C5 | C6 | H6C3 | 171.8° | 171.8° |
| C8 | C7 | C31 | O3 | 179.5° | 179.5° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C11 | 0.0° | 0.0° |
| C8 | C7 | C31 | C12 | 1.2° | 1.2° |
| C8 | C7 | C31 | H31 | 178.8° | 178.8° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C31 | C7 | C8 | C9 | 0.9° | 0.9° |
| C7 | C31 | C12 | C11 | 0.6° | 0.6° |
| C7 | C31 | C12 | N13 | 179.5° | 179.5° |
| C7 | C31 | C12 | H31 | 180.0° | 180.0° |
| C31 | C7 | C8 | H8 | 179.1° | 179.1° |
| O3 | C7 | C8 | C9 | 179.6° | 179.6° |
| O3 | C7 | C31 | C12 | 179.3° | 179.3° |
| C7 | O3 | C5 | H5C1 | 40.6° | 40.6° |
| C7 | O3 | C5 | H5C2 | 79.1° | 79.1° |
| O3 | C7 | C8 | H8 | 0.4° | 0.4° |
| O3 | C7 | C31 | H31 | 0.7° | 0.7° |
| C8 | C9 | C11 | H9 | 180.0° | 180.0° |
| C8 | C9 | C11 | C12 | 0.6° | 0.6° |
| C8 | C9 | C11 | O8 | 179.2° | 179.2° |
| C9 | C11 | C12 | O8 | 178.7° | 178.7° |
| C9 | C11 | C12 | N13 | 179.6° | 179.6° |
| C9 | C11 | C12 | C31 | 0.3° | 0.3° |
| C11 | C9 | C8 | H8 | 180.0° | 180.0° |
| C11 | C12 | N13 | C31 | 179.9° | 179.9° |
| C11 | C12 | N13 | C14 | 115.3° | 115.3° |
| C11 | C12 | C31 | H31 | 179.4° | 179.4° |
| C12 | C11 | C9 | H9 | 179.4° | 179.4° |
| C11 | C12 | N13 | H13 | 64.7° | 64.7° |
| O8 | C11 | C12 | N13 | 0.9° | 0.9° |
| O8 | C11 | C12 | C31 | 179.0° | 179.0° |
| C11 | O8 | C3 | H3C1 | 43.3° | 43.3° |
| C11 | O8 | C3 | H3C2 | 76.4° | 76.4° |
| O8 | C11 | C9 | H9 | 0.8° | 0.8° |
| C12 | N13 | C14 | H13 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 0.5° | 0.5° |
| C12 | N13 | C14 | C16 | 179.7° | 179.7° |
| N13 | C12 | C31 | H31 | 0.5° | 0.5° |
| C31 | C12 | N13 | C14 | 64.6° | 64.6° |
| C31 | C12 | N13 | H13 | 115.4° | 115.4° |
| N13 | C14 | O15 | C16 | 179.2° | 179.2° |
| N13 | C14 | C16 | C17 | 135.0° | 135.0° |
| N13 | C14 | C16 | C30 | 45.6° | 45.6° |
| O15 | C14 | C16 | C17 | 45.8° | 45.8° |
| O15 | C14 | C16 | C30 | 133.6° | 133.6° |
| O15 | C14 | N13 | H13 | 179.6° | 179.6° |
| C14 | C16 | C17 | C30 | 179.5° | 179.5° |
| C14 | C16 | C17 | C18 | 179.8° | 179.8° |
| C14 | C16 | C30 | C28 | 179.7° | 179.7° |
| C16 | C14 | N13 | H13 | 0.4° | 0.4° |
| C14 | C16 | C17 | H17 | 0.3° | 0.3° |
| C14 | C16 | C30 | H30 | 0.3° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.1° | 0.1° |
| C17 | C16 | C30 | C28 | 0.1° | 0.1° |
| C17 | C16 | C30 | H30 | 179.8° | 179.8° |
| C30 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C30 | C28 | C20 | 0.1° | 0.1° |
| C16 | C30 | C28 | C29 | 179.8° | 179.8° |
| C16 | C30 | C28 | H30 | 180.0° | 180.0° |
| C30 | C16 | C17 | H17 | 179.8° | 179.8° |
| C17 | C18 | C19 | C20 | 179.8° | 179.8° |
| C17 | C18 | C20 | O21 | 179.5° | 179.5° |
| C17 | C18 | C20 | C28 | 0.1° | 0.1° |
| C17 | C18 | C19 | H191 | 79.5° | 79.5° |
| C17 | C18 | C19 | H192 | 40.6° | 40.6° |
| C17 | C18 | C19 | H193 | 160.6° | 160.6° |
| C19 | C18 | C20 | O21 | 0.3° | 0.3° |
| C19 | C18 | C20 | C28 | 179.7° | 179.7° |
| C19 | C18 | C17 | H17 | 0.0° | 0.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C18 | C20 | O21 | C28 | 179.4° | 179.4° |
| C18 | C20 | O21 | C22 | 83.4° | 83.4° |
| C18 | C20 | C28 | C29 | 180.0° | 180.0° |
| C18 | C20 | C28 | C30 | 0.2° | 0.2° |
| C20 | C18 | C17 | H17 | 179.9° | 179.9° |
| C20 | C18 | C19 | H191 | 100.4° | 100.4° |
| C20 | C18 | C19 | H192 | 139.6° | 139.6° |
| C20 | C18 | C19 | H193 | 19.6° | 19.6° |
| C20 | O21 | C22 | C23 | 159.3° | 159.3° |
| O21 | C20 | C28 | C29 | 0.6° | 0.6° |
| O21 | C20 | C28 | C30 | 179.6° | 179.6° |
| C20 | O21 | C22 | H221 | 80.7° | 80.7° |
| C20 | O21 | C22 | H222 | 38.8° | 38.8° |
| C28 | C20 | O21 | C22 | 97.2° | 97.2° |
| C20 | C28 | C29 | C30 | 179.8° | 179.8° |
| C20 | C28 | C30 | H30 | 180.0° | 180.0° |
| C20 | C28 | C29 | H291 | 57.0° | 57.0° |
| C20 | C28 | C29 | H292 | 63.0° | 63.0° |
| C20 | C28 | C29 | H293 | 177.0° | 177.0° |
| O21 | C22 | C23 | H221 | 120.0° | 120.0° |
| O21 | C22 | C23 | H222 | 120.5° | 120.5° |
| O21 | C22 | C23 | N24 | 77.9° | 77.9° |
| O21 | C22 | H221 | H222 | 120.5° | 120.5° |
| O21 | C22 | C23 | H231 | 162.1° | 162.1° |
| O21 | C22 | C23 | H232 | 40.7° | 40.7° |
| C22 | C23 | N24 | H231 | 120.0° | 120.0° |
| C22 | C23 | N24 | H232 | 118.6° | 118.6° |
| C23 | C22 | H221 | H222 | 120.5° | 120.5° |
| C22 | C23 | H231 | H232 | 118.7° | 118.7° |
| C22 | C23 | N24 | H241 | 77.0° | 77.0° |
| C22 | C23 | N24 | H242 | 43.0° | 43.0° |
| N24 | C23 | C22 | H221 | 42.1° | 42.1° |
| N24 | C23 | C22 | H222 | 161.6° | 161.6° |
| N24 | C23 | H231 | H232 | 118.8° | 118.8° |
| C23 | N24 | H241 | H242 | 120.0° | 120.0° |
| C29 | C28 | C30 | H30 | 0.2° | 0.2° |
| C28 | C29 | H291 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H293 | 120.0° | 120.0° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C30 | C28 | C29 | H291 | 123.3° | 123.2° |
| C30 | C28 | C29 | H292 | 116.7° | 116.8° |
| C30 | C28 | C29 | H293 | 3.2° | 3.2° |
| H2C1 | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| H2C1 | C2 | C3 | H3C1 | 143.7° | 143.7° |
| H2C1 | C2 | C3 | H3C2 | 23.9° | 23.9° |
| H2C2 | C2 | C3 | H3C1 | 23.7° | 23.7° |
| H2C2 | C2 | C3 | H3C2 | 96.1° | 96.0° |
| H2C3 | C2 | C3 | H3C1 | 96.3° | 96.3° |
| H2C3 | C2 | C3 | H3C2 | 144.0° | 143.9° |
| H5C1 | C5 | C6 | H6C1 | 68.2° | 68.2° |
| H5C1 | C5 | C6 | H6C2 | 171.8° | 171.8° |
| H5C1 | C5 | C6 | H6C3 | 51.8° | 51.8° |
| H5C2 | C5 | C6 | H6C1 | 172.0° | 172.0° |
| H5C2 | C5 | C6 | H6C2 | 52.0° | 52.0° |
| H5C2 | C5 | C6 | H6C3 | 68.0° | 68.0° |
| H6C1 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H221 | C22 | C23 | H231 | 77.9° | 77.9° |
| H221 | C22 | C23 | H232 | 160.7° | 160.7° |
| H222 | C22 | C23 | H231 | 41.6° | 41.5° |
| H222 | C22 | C23 | H232 | 79.7° | 79.8° |
| H231 | C23 | N24 | H241 | 162.9° | 162.9° |
| H231 | C23 | N24 | H242 | 77.1° | 77.1° |
| H232 | C23 | N24 | H241 | 41.6° | 41.6° |
| H232 | C23 | N24 | H242 | 161.6° | 161.6° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
