46C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C4 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | doub | 1.41Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.47Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.44Å | |
| C15 | C10 | sing | 1.48Å | 1.45Å | |
| C10 | C3 | sing | 1.47Å | 1.46Å | |
| C26 | N12 | sing | 1.47Å | 1.48Å | |
| C11 | N12 | sing | 1.38Å | 1.42Å | |
| N12 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O16 | doub | 1.22Å | 1.23Å | |
| C43 | C15 | doub | 1.40Å | 1.47Å | Aromatic |
| C15 | C39 | sing | 1.40Å | 1.47Å | Aromatic |
| O18 | C17 | doub | 1.21Å | 1.23Å | |
| C17 | C19 | sing | 1.51Å | 1.53Å | |
| C17 | C11 | sing | 1.42Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | CL14 | sing | 1.74Å | 1.66Å | |
| C3 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C34 | C27 | doub | 1.38Å | 1.47Å | Aromatic |
| C27 | C30 | sing | 1.38Å | 1.46Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.46Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | sing | 1.40Å | 1.46Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | doub | 1.40Å | 1.47Å | Aromatic |
| C32 | C49 | sing | 1.48Å | 1.52Å | |
| C34 | C33 | sing | 1.38Å | 1.47Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C40 | C39 | doub | 1.38Å | 1.47Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C41 | C40 | sing | 1.38Å | 1.48Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | C41 | doub | 1.38Å | 1.48Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | C43 | sing | 1.38Å | 1.47Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| O50 | C49 | doub | 1.21Å | 1.23Å | |
| C49 | O51 | sing | 1.35Å | 1.26Å | |
| O51 | HO51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C4 | C3 | 118.0° | 118.8° |
| C13 | C4 | C5 | 119.2° | 121.6° |
| C4 | C13 | N12 | 121.0° | 119.9° |
| C4 | C13 | O16 | 119.2° | 120.0° |
| C3 | C4 | C5 | 122.7° | 119.7° |
| C4 | C3 | C10 | 119.1° | 118.6° |
| C4 | C3 | C2 | 120.6° | 119.8° |
| C4 | C5 | C6 | 117.4° | 119.7° |
| C4 | C5 | H5 | 121.3° | 120.1° |
| C6 | C5 | H5 | 121.3° | 120.2° |
| C5 | C6 | C1 | 119.3° | 120.7° |
| C5 | C6 | H6 | 120.3° | 119.7° |
| C1 | C6 | H6 | 120.4° | 119.6° |
| C6 | C1 | C2 | 122.8° | 120.6° |
| C6 | C1 | CL14 | 119.4° | 119.7° |
| C11 | C10 | C15 | 119.8° | 120.5° |
| C11 | C10 | C3 | 119.1° | 119.0° |
| C10 | C11 | N12 | 120.7° | 121.6° |
| C10 | C11 | C17 | 119.5° | 119.2° |
| C15 | C10 | C3 | 121.1° | 120.5° |
| C10 | C15 | C43 | 118.4° | 120.2° |
| C10 | C15 | C39 | 118.8° | 120.2° |
| C10 | C3 | C2 | 120.2° | 121.6° |
| C26 | N12 | C11 | 120.2° | 118.9° |
| C26 | N12 | C13 | 117.9° | 118.9° |
| N12 | C26 | C27 | 113.1° | 109.5° |
| N12 | C26 | H26 | 108.3° | 109.5° |
| N12 | C26 | H26A | 107.4° | 109.5° |
| C11 | N12 | C13 | 121.9° | 122.2° |
| N12 | C11 | C17 | 119.8° | 119.2° |
| N12 | C13 | O16 | 119.7° | 120.1° |
| C43 | C15 | C39 | 122.8° | 119.6° |
| C15 | C43 | C42 | 118.1° | 119.9° |
| C15 | C43 | H43 | 120.9° | 120.0° |
| C15 | C39 | C40 | 118.5° | 119.8° |
| C15 | C39 | H39 | 120.7° | 120.1° |
| O18 | C17 | C19 | 121.2° | 120.0° |
| O18 | C17 | C11 | 118.6° | 120.0° |
| C19 | C17 | C11 | 120.2° | 120.0° |
| C17 | C19 | C20 | 112.6° | 109.5° |
| C17 | C19 | H19 | 108.5° | 109.5° |
| C17 | C19 | H19A | 107.7° | 109.4° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.5° | 109.5° |
| C19 | C20 | H20B | 109.4° | 109.5° |
| C20 | C19 | H19 | 108.4° | 109.5° |
| C20 | C19 | H19A | 107.7° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.4° |
| C27 | C26 | H26 | 108.3° | 109.4° |
| C27 | C26 | H26A | 107.5° | 109.5° |
| C26 | C27 | C34 | 118.7° | 119.8° |
| C26 | C27 | C30 | 118.1° | 119.9° |
| H26 | C26 | H26A | 112.3° | 109.5° |
| C2 | C1 | CL14 | 117.8° | 119.7° |
| C1 | C2 | C3 | 117.2° | 119.6° |
| C1 | C2 | H2 | 121.4° | 120.2° |
| C3 | C2 | H2 | 121.4° | 120.3° |
| H19 | C19 | H19A | 111.9° | 109.4° |
| C34 | C27 | C30 | 123.2° | 120.3° |
| C27 | C34 | C33 | 118.4° | 120.1° |
| C27 | C34 | H34 | 120.8° | 120.0° |
| C27 | C30 | C31 | 118.5° | 120.1° |
| C27 | C30 | H30 | 120.8° | 119.9° |
| C31 | C30 | H30 | 120.8° | 119.9° |
| C30 | C31 | C32 | 119.1° | 119.8° |
| C30 | C31 | H31 | 120.5° | 120.1° |
| C32 | C31 | H31 | 120.4° | 120.1° |
| C31 | C32 | C33 | 122.7° | 119.8° |
| C31 | C32 | C49 | 117.6° | 120.1° |
| C33 | C32 | C49 | 119.7° | 120.1° |
| C32 | C33 | C34 | 118.1° | 119.8° |
| C32 | C33 | H33 | 121.0° | 120.1° |
| C32 | C49 | O50 | 119.4° | 120.0° |
| C32 | C49 | O51 | 118.5° | 120.0° |
| C34 | C33 | H33 | 120.9° | 120.1° |
| C33 | C34 | H34 | 120.8° | 119.9° |
| C40 | C39 | H39 | 120.7° | 120.1° |
| C39 | C40 | C41 | 120.0° | 120.2° |
| C39 | C40 | H40 | 120.0° | 119.9° |
| C41 | C40 | H40 | 120.0° | 119.9° |
| C40 | C41 | C42 | 120.3° | 120.3° |
| C40 | C41 | H41 | 119.9° | 119.9° |
| C42 | C41 | H41 | 119.9° | 119.8° |
| C41 | C42 | C43 | 120.2° | 120.1° |
| C41 | C42 | H42 | 119.9° | 119.9° |
| C43 | C42 | H42 | 119.9° | 120.0° |
| C42 | C43 | H43 | 120.9° | 120.1° |
| O50 | C49 | O51 | 122.0° | 120.0° |
| C49 | O51 | HO51 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C4 | C3 | C5 | 177.3° | 179.7° |
| C13 | C4 | C5 | C6 | 177.0° | 180.0° |
| C13 | C4 | C5 | H5 | 3.0° | 0.1° |
| C13 | C4 | C3 | C10 | 0.5° | 0.2° |
| C4 | C13 | N12 | C26 | 177.9° | 180.0° |
| C4 | C13 | N12 | C11 | 4.5° | 0.0° |
| C4 | C13 | N12 | O16 | 179.3° | 179.9° |
| C13 | C4 | C3 | C2 | 177.3° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C3 | C10 | C11 | 2.6° | 0.0° |
| C4 | C3 | C10 | C15 | 175.4° | 180.0° |
| C4 | C3 | C10 | C2 | 177.8° | 179.5° |
| C3 | C4 | C13 | N12 | 4.2° | 0.2° |
| C3 | C4 | C13 | O16 | 175.2° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C4 | C3 | C2 | H2 | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | C10 | 177.8° | 179.9° |
| C5 | C4 | C13 | N12 | 178.4° | 179.9° |
| C5 | C4 | C13 | O16 | 2.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.5° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | CL14 | 179.6° | 180.0° |
| H5 | C5 | C6 | C1 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C6 | C1 | C2 | CL14 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| H6 | C6 | C1 | C2 | 179.9° | 180.0° |
| H6 | C6 | C1 | CL14 | 0.4° | 0.0° |
| C11 | C10 | C15 | C3 | 178.0° | 180.0° |
| C10 | C11 | N12 | C26 | 178.7° | 179.8° |
| C10 | C11 | N12 | C17 | 178.0° | 179.7° |
| C10 | C11 | N12 | C13 | 1.2° | 0.3° |
| C11 | C10 | C15 | C43 | 71.1° | 66.3° |
| C11 | C10 | C15 | C39 | 109.5° | 114.0° |
| C10 | C11 | C17 | O18 | 122.5° | 122.8° |
| C10 | C11 | C17 | C19 | 58.5° | 57.3° |
| C11 | C10 | C3 | C2 | 179.5° | 179.5° |
| C15 | C10 | C11 | N12 | 175.5° | 179.8° |
| C10 | C15 | C43 | C39 | 179.4° | 179.7° |
| C15 | C10 | C11 | C17 | 2.5° | 0.0° |
| C15 | C10 | C3 | C2 | 2.4° | 0.5° |
| C10 | C15 | C39 | C40 | 179.4° | 179.9° |
| C10 | C15 | C39 | H39 | 0.5° | 0.0° |
| C10 | C15 | C43 | C42 | 179.3° | 179.7° |
| C10 | C15 | C43 | H43 | 0.7° | 0.3° |
| C3 | C10 | C11 | N12 | 2.5° | 0.3° |
| C3 | C10 | C15 | C43 | 106.9° | 113.7° |
| C3 | C10 | C15 | C39 | 72.4° | 66.0° |
| C3 | C10 | C11 | C17 | 179.5° | 180.0° |
| C10 | C3 | C2 | C1 | 177.5° | 180.0° |
| C10 | C3 | C2 | H2 | 2.5° | 0.2° |
| C26 | N12 | C11 | C13 | 177.5° | 180.0° |
| C26 | N12 | C13 | O16 | 2.8° | 0.1° |
| C26 | N12 | C11 | C17 | 0.7° | 0.0° |
| N12 | C26 | C27 | H26 | 120.0° | 120.0° |
| N12 | C26 | C27 | H26A | 118.4° | 120.0° |
| N12 | C26 | H26 | H26A | 118.5° | 120.0° |
| N12 | C26 | C27 | C34 | 109.8° | 84.9° |
| N12 | C26 | C27 | C30 | 69.0° | 95.3° |
| C11 | N12 | C13 | O16 | 174.8° | 179.9° |
| N12 | C11 | C17 | O18 | 55.5° | 57.0° |
| N12 | C11 | C17 | C19 | 123.5° | 123.0° |
| C11 | N12 | C26 | C27 | 78.0° | 88.3° |
| C11 | N12 | C26 | H26 | 162.0° | 31.7° |
| C11 | N12 | C26 | H26A | 40.5° | 151.7° |
| C13 | N12 | C11 | C17 | 176.9° | 180.0° |
| C13 | N12 | C26 | C27 | 104.4° | 91.7° |
| C13 | N12 | C26 | H26 | 15.6° | 148.3° |
| C13 | N12 | C26 | H26A | 137.2° | 28.3° |
| C43 | C15 | C39 | C40 | 0.1° | 0.2° |
| C43 | C15 | C39 | H39 | 179.9° | 179.7° |
| C15 | C43 | C42 | C41 | 0.0° | 0.6° |
| C15 | C43 | C42 | H43 | 180.0° | 179.5° |
| C15 | C43 | C42 | H42 | 180.0° | 179.7° |
| C15 | C39 | C40 | H39 | 180.0° | 179.9° |
| C15 | C39 | C40 | C41 | 0.2° | 0.0° |
| C15 | C39 | C40 | H40 | 179.8° | 180.0° |
| C39 | C15 | C43 | C42 | 0.1° | 0.5° |
| C39 | C15 | C43 | H43 | 179.9° | 180.0° |
| O18 | C17 | C19 | C11 | 179.0° | 180.0° |
| O18 | C17 | C19 | C20 | 11.7° | 2.0° |
| O18 | C17 | C19 | H19 | 131.7° | 122.0° |
| O18 | C17 | C19 | H19A | 107.0° | 118.0° |
| C17 | C19 | C20 | H19 | 120.0° | 120.0° |
| C17 | C19 | C20 | H19A | 118.7° | 120.0° |
| C17 | C19 | C20 | H20 | 13.6° | 180.0° |
| C17 | C19 | C20 | H20A | 133.6° | 60.0° |
| C17 | C19 | C20 | H20B | 106.3° | 60.0° |
| C17 | C19 | H19 | H19A | 118.7° | 120.0° |
| C11 | C17 | C19 | C20 | 169.4° | 178.0° |
| C11 | C17 | C19 | H19 | 49.4° | 57.9° |
| C11 | C17 | C19 | H19A | 72.0° | 62.0° |
| C19 | C20 | H20 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20B | 120.0° | 120.0° |
| C19 | C20 | H20A | H20B | 120.0° | 120.0° |
| C20 | C19 | H19 | H19A | 118.7° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H20 | C20 | C19 | H19 | 106.4° | 60.0° |
| H20 | C20 | C19 | H19A | 132.3° | 60.0° |
| H20A | C20 | C19 | H19 | 13.6° | 180.0° |
| H20A | C20 | C19 | H19A | 107.7° | 60.0° |
| H20B | C20 | C19 | H19 | 133.6° | 60.0° |
| H20B | C20 | C19 | H19A | 12.3° | 180.0° |
| C27 | C26 | H26 | H26A | 118.6° | 120.0° |
| C26 | C27 | C34 | C30 | 178.7° | 179.7° |
| C26 | C27 | C30 | C31 | 178.4° | 180.0° |
| C26 | C27 | C30 | H30 | 1.6° | 0.1° |
| C26 | C27 | C34 | C33 | 178.6° | 179.8° |
| C26 | C27 | C34 | H34 | 1.4° | 0.0° |
| H26 | C26 | C27 | C34 | 130.2° | 155.1° |
| H26 | C26 | C27 | C30 | 51.0° | 24.6° |
| H26A | C26 | C27 | C34 | 8.7° | 35.1° |
| H26A | C26 | C27 | C30 | 172.6° | 144.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| CL14 | C1 | C2 | C3 | 179.9° | 179.7° |
| CL14 | C1 | C2 | H2 | 0.1° | 0.0° |
| C34 | C27 | C30 | C31 | 0.3° | 0.2° |
| C34 | C27 | C30 | H30 | 179.7° | 179.8° |
| C27 | C34 | C33 | C32 | 0.1° | 0.5° |
| C27 | C34 | C33 | H34 | 180.0° | 179.7° |
| C27 | C34 | C33 | H33 | 179.9° | 179.7° |
| C27 | C30 | C31 | H30 | 180.0° | 180.0° |
| C27 | C30 | C31 | C32 | 0.4° | 0.1° |
| C27 | C30 | C31 | H31 | 179.6° | 180.0° |
| C30 | C27 | C34 | C33 | 0.1° | 0.5° |
| C30 | C27 | C34 | H34 | 179.9° | 179.8° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.2° | 0.1° |
| C30 | C31 | C32 | C49 | 179.7° | 180.0° |
| H30 | C30 | C31 | C32 | 179.6° | 179.9° |
| H30 | C30 | C31 | H31 | 0.4° | 0.0° |
| C31 | C32 | C33 | C49 | 179.9° | 180.0° |
| C31 | C32 | C33 | C34 | 0.0° | 0.2° |
| C31 | C32 | C33 | H33 | 180.0° | 180.0° |
| C31 | C32 | C49 | O50 | 161.8° | 0.0° |
| C31 | C32 | C49 | O51 | 17.6° | 180.0° |
| H31 | C31 | C32 | C33 | 179.8° | 180.0° |
| H31 | C31 | C32 | C49 | 0.3° | 0.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.8° |
| C32 | C33 | C34 | H34 | 179.9° | 179.8° |
| C33 | C32 | C49 | O50 | 18.2° | 180.0° |
| C33 | C32 | C49 | O51 | 162.4° | 0.0° |
| C49 | C32 | C33 | C34 | 179.9° | 179.8° |
| C49 | C32 | C33 | H33 | 0.1° | 0.0° |
| C32 | C49 | O50 | O51 | 179.4° | 180.0° |
| C32 | C49 | O51 | HO51 | 179.4° | 180.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.0° |
| C39 | C40 | C41 | H40 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.3° | 0.0° |
| C39 | C40 | C41 | H41 | 179.7° | 179.9° |
| H39 | C39 | C40 | C41 | 179.7° | 180.0° |
| H39 | C39 | C40 | H40 | 0.3° | 0.1° |
| C40 | C41 | C42 | H41 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.2° | 0.3° |
| C40 | C41 | C42 | H42 | 179.8° | 179.9° |
| H40 | C40 | C41 | C42 | 179.7° | 180.0° |
| H40 | C40 | C41 | H41 | 0.3° | 0.0° |
| C41 | C42 | C43 | H42 | 180.0° | 179.8° |
| C41 | C42 | C43 | H43 | 180.0° | 180.0° |
| H41 | C41 | C42 | C43 | 179.8° | 179.8° |
| H41 | C41 | C42 | H42 | 0.2° | 0.0° |
| H42 | C42 | C43 | H43 | 0.0° | 0.2° |
| O50 | C49 | O51 | HO51 | 0.0° | 0.0° |
