C48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.21Å | |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| O3 | C12 | doub | 1.21Å | 1.20Å | |
| O4 | C21 | doub | 1.21Å | 1.22Å | |
| N5 | C12 | sing | 1.35Å | 1.34Å | |
| N5 | C13 | sing | 1.46Å | 1.46Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| N6 | C21 | sing | 1.35Å | 1.34Å | |
| N6 | C22 | sing | 1.46Å | 1.47Å | |
| N6 | C23 | sing | 1.47Å | 1.47Å | |
| N7 | C9 | sing | 1.35Å | 1.35Å | |
| N7 | C24 | sing | 1.47Å | 1.48Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| N8 | C26 | doub | 1.32Å | 1.38Å | Aromatic |
| N8 | C30 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.49Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | C21 | sing | 1.51Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C24 | C25 | sing | 1.53Å | 1.48Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.39Å | 1.37Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N7 | 126.6° | 119.9° |
| O1 | C9 | C10 | 111.8° | 120.1° |
| O2 | C11 | C10 | 112.0° | 120.0° |
| O2 | C11 | C12 | 102.3° | 120.0° |
| O3 | C12 | N5 | 127.0° | 119.9° |
| O3 | C12 | C11 | 113.6° | 120.1° |
| O4 | C21 | N6 | 122.4° | 120.0° |
| O4 | C21 | C13 | 117.2° | 120.0° |
| C12 | N5 | C13 | 118.6° | 120.1° |
| C12 | N5 | HN5 | 116.6° | 120.0° |
| N5 | C12 | C11 | 119.4° | 120.0° |
| C13 | N5 | HN5 | 124.8° | 120.0° |
| N5 | C13 | C14 | 112.4° | 109.5° |
| N5 | C13 | C21 | 106.4° | 109.4° |
| N5 | C13 | H13 | 110.6° | 109.5° |
| C21 | N6 | C22 | 127.3° | 120.0° |
| C21 | N6 | C23 | 118.8° | 120.0° |
| N6 | C21 | C13 | 120.4° | 120.0° |
| C22 | N6 | C23 | 113.9° | 120.0° |
| N6 | C22 | H221 | 127.3° | 109.5° |
| N6 | C22 | H222 | 105.9° | 109.5° |
| N6 | C22 | H223 | 106.0° | 109.5° |
| N6 | C23 | H231 | 118.8° | 109.5° |
| N6 | C23 | H232 | 108.8° | 109.4° |
| N6 | C23 | H233 | 108.8° | 109.4° |
| C9 | N7 | C24 | 124.2° | 120.0° |
| C9 | N7 | HN7 | 112.8° | 120.0° |
| N7 | C9 | C10 | 107.9° | 120.0° |
| C24 | N7 | HN7 | 123.0° | 120.0° |
| N7 | C24 | C25 | 113.9° | 109.5° |
| N7 | C24 | H241 | 110.7° | 109.5° |
| N7 | C24 | H242 | 110.6° | 109.4° |
| C26 | N8 | C30 | 118.0° | 121.7° |
| N8 | C26 | C25 | 115.5° | 119.6° |
| N8 | C26 | C27 | 123.3° | 120.8° |
| N8 | C30 | C29 | 122.3° | 120.8° |
| N8 | C30 | H30 | 117.2° | 119.6° |
| C9 | C10 | C11 | 104.0° | 109.5° |
| C9 | C10 | H101 | 114.2° | 109.5° |
| C9 | C10 | H102 | 114.2° | 109.5° |
| C11 | C10 | H101 | 114.3° | 109.5° |
| C11 | C10 | H102 | 114.3° | 109.4° |
| C10 | C11 | C12 | 118.4° | 120.0° |
| H101 | C10 | H102 | 96.2° | 109.4° |
| C14 | C13 | C21 | 112.4° | 109.4° |
| C14 | C13 | H13 | 104.4° | 109.5° |
| C13 | C14 | C15 | 115.0° | 109.4° |
| C13 | C14 | H141 | 110.2° | 109.5° |
| C13 | C14 | H142 | 110.2° | 109.5° |
| C21 | C13 | H13 | 110.7° | 109.4° |
| C15 | C14 | H141 | 110.2° | 109.4° |
| C15 | C14 | H142 | 110.2° | 109.5° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C14 | C15 | C20 | 118.4° | 120.0° |
| H141 | C14 | H142 | 100.0° | 109.5° |
| C16 | C15 | C20 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | H16 | 118.8° | 120.0° |
| C15 | C20 | C19 | 119.8° | 120.1° |
| C15 | C20 | H20 | 120.2° | 120.0° |
| C17 | C16 | H16 | 121.6° | 120.0° |
| C16 | C17 | C18 | 120.8° | 120.0° |
| C16 | C17 | H17 | 120.8° | 120.0° |
| C18 | C17 | H17 | 118.4° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.6° | 119.9° |
| C18 | C19 | H19 | 119.2° | 120.0° |
| C20 | C19 | H19 | 121.2° | 120.0° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| H221 | C22 | H222 | 106.0° | 109.4° |
| H221 | C22 | H223 | 106.0° | 109.4° |
| H222 | C22 | H223 | 103.4° | 109.5° |
| H231 | C23 | H232 | 108.9° | 109.5° |
| H231 | C23 | H233 | 108.9° | 109.5° |
| H232 | C23 | H233 | 101.2° | 109.5° |
| C25 | C24 | H241 | 110.5° | 109.5° |
| C25 | C24 | H242 | 110.6° | 109.5° |
| C24 | C25 | C26 | 112.3° | 109.5° |
| C24 | C25 | H251 | 111.2° | 109.5° |
| C24 | C25 | H252 | 111.2° | 109.5° |
| H241 | C24 | H242 | 99.7° | 109.5° |
| C26 | C25 | H251 | 111.1° | 109.5° |
| C26 | C25 | H252 | 111.1° | 109.4° |
| C25 | C26 | C27 | 121.1° | 119.6° |
| H251 | C25 | H252 | 99.2° | 109.5° |
| C26 | C27 | C28 | 116.3° | 119.2° |
| C26 | C27 | H27 | 121.6° | 120.5° |
| C28 | C27 | H27 | 122.1° | 120.3° |
| C27 | C28 | C29 | 121.7° | 118.4° |
| C27 | C28 | H28 | 121.0° | 120.8° |
| C29 | C28 | H28 | 117.3° | 120.8° |
| C28 | C29 | C30 | 118.4° | 119.1° |
| C28 | C29 | H29 | 119.3° | 120.4° |
| C30 | C29 | H29 | 122.3° | 120.4° |
| C29 | C30 | H30 | 120.6° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N7 | C10 | 136.5° | 180.0° |
| O1 | C9 | N7 | C24 | 1.3° | 0.0° |
| O1 | C9 | N7 | HN7 | 178.7° | 180.0° |
| O1 | C9 | C10 | C11 | 105.6° | 0.0° |
| O1 | C9 | C10 | H101 | 19.8° | 120.1° |
| O1 | C9 | C10 | H102 | 129.2° | 120.0° |
| O2 | C11 | C12 | O3 | 135.0° | 180.0° |
| O2 | C11 | C12 | N5 | 46.7° | 0.0° |
| O2 | C11 | C10 | C9 | 63.3° | 0.0° |
| O2 | C11 | C10 | C12 | 118.6° | 180.0° |
| O2 | C11 | C10 | H101 | 171.4° | 120.1° |
| O2 | C11 | C10 | H102 | 61.9° | 120.0° |
| O3 | C12 | N5 | C11 | 178.0° | 180.0° |
| O3 | C12 | N5 | C13 | 0.0° | 0.1° |
| O3 | C12 | N5 | HN5 | 180.0° | 180.0° |
| O3 | C12 | C11 | C10 | 101.4° | 0.0° |
| O4 | C21 | C13 | N5 | 51.7° | 138.0° |
| O4 | C21 | N6 | C13 | 180.0° | 180.0° |
| O4 | C21 | N6 | C22 | 179.9° | 174.9° |
| O4 | C21 | N6 | C23 | 0.1° | 5.2° |
| O4 | C21 | C13 | C14 | 71.7° | 102.0° |
| O4 | C21 | C13 | H13 | 171.9° | 18.0° |
| C12 | N5 | C13 | HN5 | 180.0° | 180.0° |
| N5 | C12 | C11 | C10 | 76.8° | 180.0° |
| C12 | N5 | C13 | C14 | 113.5° | 158.4° |
| C12 | N5 | C13 | C21 | 123.1° | 81.6° |
| C12 | N5 | C13 | H13 | 2.8° | 38.3° |
| N5 | C13 | C21 | N6 | 128.3° | 42.0° |
| C13 | N5 | C12 | C11 | 177.9° | 180.0° |
| N5 | C13 | C14 | C21 | 120.0° | 120.0° |
| N5 | C13 | C14 | H13 | 119.9° | 120.1° |
| N5 | C13 | C21 | H13 | 120.2° | 120.0° |
| N5 | C13 | C14 | C15 | 175.4° | 60.0° |
| N5 | C13 | C14 | H141 | 59.3° | 59.9° |
| N5 | C13 | C14 | H142 | 50.1° | 180.0° |
| HN5 | N5 | C12 | C11 | 2.0° | 0.0° |
| HN5 | N5 | C13 | C14 | 66.4° | 21.6° |
| HN5 | N5 | C13 | C21 | 57.0° | 98.4° |
| HN5 | N5 | C13 | H13 | 177.3° | 141.6° |
| C21 | N6 | C22 | C23 | 180.0° | 180.0° |
| N6 | C21 | C13 | C14 | 108.2° | 78.1° |
| N6 | C21 | C13 | H13 | 8.1° | 162.0° |
| C21 | N6 | C22 | H221 | 180.0° | 174.6° |
| C21 | N6 | C22 | H222 | 54.7° | 54.6° |
| C21 | N6 | C22 | H223 | 54.7° | 65.4° |
| C21 | N6 | C23 | H231 | 180.0° | 5.1° |
| C21 | N6 | C23 | H232 | 54.7° | 125.1° |
| C21 | N6 | C23 | H233 | 54.7° | 114.9° |
| C22 | N6 | C21 | C13 | 0.1° | 5.1° |
| N6 | C22 | H221 | H222 | 125.3° | 120.0° |
| N6 | C22 | H221 | H223 | 125.3° | 120.0° |
| N6 | C22 | H222 | H223 | 111.2° | 120.0° |
| C22 | N6 | C23 | H231 | 0.0° | 174.9° |
| C22 | N6 | C23 | H232 | 125.3° | 54.9° |
| C22 | N6 | C23 | H233 | 125.3° | 65.1° |
| C23 | N6 | C21 | C13 | 179.9° | 174.8° |
| C23 | N6 | C22 | H221 | 0.0° | 5.3° |
| C23 | N6 | C22 | H222 | 125.2° | 125.3° |
| C23 | N6 | C22 | H223 | 125.3° | 114.7° |
| N6 | C23 | H231 | H232 | 125.3° | 120.0° |
| N6 | C23 | H231 | H233 | 125.3° | 120.0° |
| N6 | C23 | H232 | H233 | 114.5° | 120.0° |
| C9 | N7 | C24 | HN7 | 180.0° | 179.9° |
| N7 | C9 | C10 | C11 | 110.9° | 180.0° |
| N7 | C9 | C10 | H101 | 123.8° | 59.9° |
| N7 | C9 | C10 | H102 | 14.4° | 60.1° |
| C9 | N7 | C24 | C25 | 103.8° | 180.0° |
| C9 | N7 | C24 | H241 | 130.9° | 60.0° |
| C9 | N7 | C24 | H242 | 21.4° | 60.1° |
| C24 | N7 | C9 | C10 | 137.8° | 180.0° |
| N7 | C24 | C25 | H241 | 125.3° | 120.0° |
| N7 | C24 | C25 | H242 | 125.3° | 119.9° |
| N7 | C24 | H241 | H242 | 116.5° | 120.0° |
| N7 | C24 | C25 | C26 | 179.3° | 180.0° |
| N7 | C24 | C25 | H251 | 55.4° | 60.0° |
| N7 | C24 | C25 | H252 | 54.1° | 60.1° |
| HN7 | N7 | C9 | C10 | 42.2° | 0.0° |
| HN7 | N7 | C24 | C25 | 76.2° | 0.0° |
| HN7 | N7 | C24 | H241 | 49.1° | 120.0° |
| HN7 | N7 | C24 | H242 | 158.6° | 120.0° |
| N8 | C26 | C25 | C24 | 78.3° | 60.3° |
| N8 | C26 | C25 | C27 | 179.6° | 179.7° |
| N8 | C26 | C25 | H251 | 47.0° | 179.7° |
| N8 | C26 | C25 | H252 | 156.4° | 59.7° |
| N8 | C26 | C27 | C28 | 0.1° | 0.3° |
| N8 | C26 | C27 | H27 | 179.9° | 179.8° |
| C26 | N8 | C30 | C29 | 0.3° | 0.5° |
| C26 | N8 | C30 | H30 | 179.7° | 179.7° |
| C30 | N8 | C26 | C25 | 179.8° | 179.7° |
| C30 | N8 | C26 | C27 | 0.2° | 0.5° |
| N8 | C30 | C29 | C28 | 0.4° | 0.3° |
| N8 | C30 | C29 | H30 | 180.0° | 179.8° |
| N8 | C30 | C29 | H29 | 179.6° | 179.7° |
| C9 | C10 | C11 | H101 | 125.2° | 120.1° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 178.1° | 180.0° |
| C11 | C10 | H101 | H102 | 120.2° | 120.0° |
| H101 | C10 | C11 | C12 | 52.9° | 59.9° |
| H102 | C10 | C11 | C12 | 56.6° | 60.0° |
| C14 | C13 | C21 | H13 | 116.3° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 116.0° | 120.0° |
| C13 | C14 | C15 | C16 | 76.2° | 90.0° |
| C13 | C14 | C15 | C20 | 103.6° | 90.3° |
| C21 | C13 | C14 | C15 | 55.4° | 180.0° |
| C21 | C13 | C14 | H141 | 179.2° | 60.1° |
| C21 | C13 | C14 | H142 | 69.9° | 60.0° |
| H13 | C13 | C14 | C15 | 64.6° | 60.1° |
| H13 | C13 | C14 | H141 | 60.7° | 180.0° |
| H13 | C13 | C14 | H142 | 170.0° | 60.0° |
| C15 | C14 | H141 | H142 | 116.0° | 120.0° |
| C14 | C15 | C16 | C20 | 179.8° | 179.7° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 0.2° | 0.0° |
| C14 | C15 | C20 | C19 | 179.9° | 179.8° |
| C14 | C15 | C20 | H20 | 0.1° | 0.3° |
| H141 | C14 | C15 | C16 | 49.1° | 30.0° |
| H141 | C14 | C15 | C20 | 131.1° | 149.7° |
| H142 | C14 | C15 | C16 | 158.5° | 150.0° |
| H142 | C14 | C15 | C20 | 21.7° | 29.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.5° |
| C16 | C15 | C20 | H20 | 179.9° | 179.9° |
| C20 | C15 | C16 | C17 | 0.1° | 0.3° |
| C20 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C20 | C19 | C18 | 0.1° | 0.4° |
| C15 | C20 | C19 | H20 | 180.0° | 179.5° |
| C15 | C20 | C19 | H19 | 179.9° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.2° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 180.0° | 179.9° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.2° |
| H221 | C22 | H222 | H223 | 111.3° | 119.9° |
| H231 | C23 | H232 | H233 | 114.6° | 120.0° |
| C25 | C24 | H241 | H242 | 116.4° | 120.0° |
| C24 | C25 | C26 | H251 | 125.3° | 120.0° |
| C24 | C25 | C26 | H252 | 125.3° | 120.0° |
| C24 | C25 | H251 | H252 | 117.1° | 120.0° |
| C24 | C25 | C26 | C27 | 101.3° | 120.0° |
| H241 | C24 | C25 | C26 | 54.0° | 60.0° |
| H241 | C24 | C25 | H251 | 179.3° | 180.0° |
| H241 | C24 | C25 | H252 | 71.2° | 59.9° |
| H242 | C24 | C25 | C26 | 55.4° | 60.1° |
| H242 | C24 | C25 | H251 | 69.9° | 59.9° |
| H242 | C24 | C25 | H252 | 179.4° | 180.0° |
| C26 | C25 | H251 | H252 | 117.0° | 120.0° |
| C25 | C26 | C27 | C28 | 179.7° | 180.0° |
| C25 | C26 | C27 | H27 | 0.2° | 0.1° |
| H251 | C25 | C26 | C27 | 133.4° | 0.0° |
| H252 | C25 | C26 | C27 | 23.9° | 120.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.3° | 0.1° |
| C26 | C27 | C28 | H28 | 179.7° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.4° | 0.0° |
| C27 | C28 | C29 | H29 | 179.6° | 180.0° |
| H27 | C27 | C28 | C29 | 179.7° | 180.0° |
| H27 | C27 | C28 | H28 | 0.3° | 0.1° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H30 | 179.6° | 180.0° |
| H28 | C28 | C29 | C30 | 179.6° | 180.0° |
| H28 | C28 | C29 | H29 | 0.4° | 0.0° |
| H29 | C29 | C30 | H30 | 0.4° | 0.0° |
