S52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C16 | sing | 1.35Å | 1.35Å | |
| O1 | C26 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | N12 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| N12 | C16 | sing | 1.36Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.40Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C39 | sing | 1.46Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C29 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | N40 | sing | 1.35Å | 1.35Å | |
| C39 | O41 | doub | 1.22Å | 1.26Å | |
| N40 | C42 | sing | 1.47Å | 1.47Å | |
| N40 | C46 | sing | 1.47Å | 1.47Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | N44 | sing | 1.47Å | 1.44Å | |
| N44 | C45 | sing | 1.47Å | 1.45Å | |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| N44 | HN44 | sing | 1.01Å | 1.00Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H46A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C1 | C6 | C5 | 119.3° | 120.0° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C16 | O1 | C26 | 121.7° | 117.9° |
| O1 | C16 | N12 | 123.8° | 125.3° |
| O1 | C16 | C15 | 125.6° | 125.3° |
| O1 | C26 | C29 | 117.8° | 120.0° |
| O1 | C26 | C33 | 120.6° | 120.1° |
| C2 | C3 | C4 | 122.5° | 119.9° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | H3 | 118.7° | 120.1° |
| C3 | C4 | C5 | 115.2° | 119.9° |
| C3 | C4 | N12 | 125.3° | 120.0° |
| C4 | C3 | H3 | 118.7° | 120.1° |
| C5 | C4 | N12 | 119.5° | 120.1° |
| C4 | C5 | C6 | 123.3° | 119.9° |
| C4 | C5 | H5 | 118.3° | 120.0° |
| C4 | N12 | C13 | 123.8° | 124.8° |
| C4 | N12 | C16 | 125.0° | 124.8° |
| C6 | C5 | H5 | 118.4° | 120.0° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C13 | N12 | C16 | 109.9° | 110.4° |
| N12 | C13 | C14 | 106.1° | 107.9° |
| N12 | C13 | C17 | 133.9° | 132.8° |
| N12 | C16 | C15 | 110.3° | 109.3° |
| C14 | C13 | C17 | 119.9° | 119.3° |
| C13 | C14 | C15 | 107.2° | 106.1° |
| C13 | C14 | C20 | 121.2° | 120.1° |
| C13 | C17 | C18 | 118.7° | 120.0° |
| C13 | C17 | H17 | 120.7° | 120.0° |
| C15 | C14 | C20 | 131.5° | 133.8° |
| C14 | C15 | C16 | 106.1° | 106.4° |
| C14 | C15 | C39 | 126.0° | 126.8° |
| C14 | C20 | C19 | 118.3° | 119.7° |
| C14 | C20 | H20 | 120.9° | 120.2° |
| C16 | C15 | C39 | 127.3° | 126.8° |
| C15 | C39 | N40 | 126.3° | 120.0° |
| C15 | C39 | O41 | 112.6° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.6° |
| C18 | C17 | H17 | 120.6° | 120.0° |
| C17 | C18 | H18 | 119.6° | 119.7° |
| C18 | C19 | C20 | 121.1° | 120.2° |
| C19 | C18 | H18 | 119.6° | 119.7° |
| C18 | C19 | H19 | 119.5° | 119.8° |
| C20 | C19 | H19 | 119.5° | 119.9° |
| C19 | C20 | H20 | 120.8° | 120.1° |
| C29 | C26 | C33 | 121.5° | 119.9° |
| C26 | C29 | C30 | 118.0° | 120.0° |
| C26 | C29 | H29 | 121.0° | 120.1° |
| C26 | C33 | C32 | 119.0° | 120.0° |
| C26 | C33 | H33 | 120.5° | 120.0° |
| C29 | C30 | C31 | 121.2° | 120.0° |
| C30 | C29 | H29 | 121.0° | 119.9° |
| C29 | C30 | H30 | 119.4° | 120.0° |
| C30 | C31 | C32 | 119.2° | 120.1° |
| C31 | C30 | H30 | 119.4° | 119.9° |
| C30 | C31 | H31 | 120.4° | 119.9° |
| C31 | C32 | C33 | 121.0° | 120.1° |
| C32 | C31 | H31 | 120.4° | 120.0° |
| C31 | C32 | H32 | 119.5° | 120.0° |
| C33 | C32 | H32 | 119.5° | 120.0° |
| C32 | C33 | H33 | 120.5° | 120.0° |
| N40 | C39 | O41 | 121.0° | 120.0° |
| C39 | N40 | C42 | 126.1° | 120.9° |
| C39 | N40 | C46 | 118.7° | 120.9° |
| C42 | N40 | C46 | 115.3° | 118.2° |
| N40 | C42 | C43 | 108.3° | 108.5° |
| N40 | C42 | H42 | 109.8° | 109.6° |
| N40 | C42 | H42A | 109.8° | 109.7° |
| N40 | C46 | C45 | 104.8° | 108.8° |
| N40 | C46 | H46 | 111.1° | 109.6° |
| N40 | C46 | H46A | 111.1° | 109.6° |
| C42 | C43 | N44 | 113.2° | 109.4° |
| C43 | C42 | H42 | 109.9° | 109.6° |
| C43 | C42 | H42A | 109.9° | 109.7° |
| C42 | C43 | H43 | 108.2° | 109.5° |
| C42 | C43 | H43A | 108.3° | 109.5° |
| C43 | N44 | C45 | 119.3° | 111.3° |
| N44 | C43 | H43 | 108.3° | 109.5° |
| N44 | C43 | H43A | 108.2° | 109.4° |
| C43 | N44 | HN44 | 106.3° | 111.0° |
| N44 | C45 | C46 | 109.6° | 109.4° |
| C45 | N44 | HN44 | 106.3° | 111.0° |
| N44 | C45 | H45 | 109.4° | 109.5° |
| N44 | C45 | H45A | 109.4° | 109.5° |
| C46 | C45 | H45 | 109.4° | 109.5° |
| C46 | C45 | H45A | 109.4° | 109.3° |
| C45 | C46 | H46 | 111.1° | 109.6° |
| C45 | C46 | H46A | 111.1° | 109.5° |
| H42 | C42 | H42A | 109.1° | 109.8° |
| H43 | C43 | H43A | 110.7° | 109.6° |
| H45 | C45 | H45A | 109.6° | 109.6° |
| H46 | C46 | H46A | 107.8° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C6 | C5 | C4 | 1.7° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 178.8° | 180.0° |
| C1 | C6 | C5 | H5 | 178.2° | 180.0° |
| O1 | C16 | N12 | C4 | 11.8° | 0.1° |
| O1 | C16 | N12 | C13 | 179.0° | 179.8° |
| O1 | C16 | N12 | C15 | 173.9° | 179.8° |
| O1 | C16 | C15 | C14 | 179.9° | 179.8° |
| O1 | C16 | C15 | C39 | 8.8° | 0.0° |
| C16 | O1 | C26 | C29 | 129.2° | 175.0° |
| C16 | O1 | C26 | C33 | 49.8° | 4.8° |
| C26 | O1 | C16 | N12 | 133.5° | 90.0° |
| C26 | O1 | C16 | C15 | 39.5° | 90.2° |
| O1 | C26 | C29 | C33 | 179.0° | 179.8° |
| O1 | C26 | C29 | C30 | 179.6° | 180.0° |
| O1 | C26 | C33 | C32 | 179.2° | 179.7° |
| O1 | C26 | C29 | H29 | 0.4° | 0.0° |
| O1 | C26 | C33 | H33 | 0.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | N12 | 176.6° | 179.9° |
| C3 | C2 | C1 | H1 | 178.8° | 179.7° |
| C3 | C4 | C5 | N12 | 176.4° | 179.9° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | N12 | C13 | 44.8° | 115.0° |
| C3 | C4 | N12 | C16 | 149.7° | 65.3° |
| C4 | C3 | C2 | H2 | 178.9° | 179.9° |
| C3 | C4 | C5 | H5 | 178.1° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | N12 | C13 | 131.3° | 65.0° |
| C5 | C4 | N12 | C16 | 34.2° | 114.6° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| N12 | C4 | C5 | C6 | 178.3° | 179.9° |
| C4 | N12 | C13 | C16 | 167.4° | 179.7° |
| C4 | N12 | C13 | C14 | 172.4° | 180.0° |
| C4 | N12 | C13 | C17 | 11.4° | 0.0° |
| C4 | N12 | C16 | C15 | 174.3° | 179.9° |
| N12 | C4 | C3 | H3 | 3.4° | 0.0° |
| N12 | C4 | C5 | H5 | 1.7° | 0.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| N12 | C13 | C14 | C17 | 176.8° | 180.0° |
| N12 | C13 | C14 | C15 | 1.1° | 0.0° |
| N12 | C13 | C14 | C20 | 177.1° | 180.0° |
| C13 | N12 | C16 | C15 | 7.1° | 0.4° |
| N12 | C13 | C17 | C18 | 176.2° | 180.0° |
| N12 | C13 | C17 | H17 | 3.7° | 0.0° |
| C16 | N12 | C13 | C14 | 5.0° | 0.3° |
| C16 | N12 | C13 | C17 | 178.9° | 179.7° |
| N12 | C16 | C15 | C14 | 6.1° | 0.4° |
| N12 | C16 | C15 | C39 | 177.4° | 179.8° |
| C13 | C14 | C15 | C20 | 178.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.9° | 0.2° |
| C13 | C14 | C15 | C39 | 174.3° | 180.0° |
| C14 | C13 | C17 | C18 | 0.5° | 0.0° |
| C13 | C14 | C20 | C19 | 0.3° | 0.0° |
| C14 | C13 | C17 | H17 | 179.5° | 179.9° |
| C13 | C14 | C20 | H20 | 179.7° | 180.0° |
| C17 | C13 | C14 | C15 | 178.0° | 180.0° |
| C17 | C13 | C14 | C20 | 0.3° | 0.0° |
| C13 | C17 | C18 | H17 | 180.0° | 180.0° |
| C13 | C17 | C18 | C19 | 0.8° | 0.0° |
| C13 | C17 | C18 | H18 | 179.2° | 180.0° |
| C14 | C15 | C16 | C39 | 171.3° | 179.8° |
| C15 | C14 | C20 | C19 | 177.4° | 180.0° |
| C14 | C15 | C39 | N40 | 59.6° | 85.0° |
| C14 | C15 | C39 | O41 | 119.9° | 95.0° |
| C15 | C14 | C20 | H20 | 2.6° | 0.0° |
| C20 | C14 | C15 | C16 | 179.2° | 179.7° |
| C20 | C14 | C15 | C39 | 7.7° | 0.0° |
| C14 | C20 | C19 | C18 | 0.7° | 0.0° |
| C14 | C20 | C19 | H20 | 180.0° | 180.0° |
| C14 | C20 | C19 | H19 | 179.3° | 180.0° |
| C16 | C15 | C39 | N40 | 130.7° | 95.2° |
| C16 | C15 | C39 | O41 | 49.7° | 84.7° |
| C15 | C39 | N40 | O41 | 179.5° | 180.0° |
| C15 | C39 | N40 | C42 | 0.0° | 174.9° |
| C15 | C39 | N40 | C46 | 179.9° | 5.4° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C17 | C18 | C19 | H19 | 179.1° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 179.2° | 179.9° |
| C18 | C19 | C20 | H20 | 179.4° | 180.0° |
| C20 | C19 | C18 | H18 | 179.1° | 180.0° |
| C26 | C29 | C30 | H29 | 180.0° | 180.0° |
| C26 | C29 | C30 | C31 | 0.7° | 0.0° |
| C29 | C26 | C33 | C32 | 0.3° | 0.5° |
| C26 | C29 | C30 | H30 | 179.4° | 180.0° |
| C29 | C26 | C33 | H33 | 179.7° | 179.7° |
| C33 | C26 | C29 | C30 | 0.7° | 0.2° |
| C26 | C33 | C32 | C31 | 0.2° | 0.5° |
| C26 | C33 | C32 | H33 | 180.0° | 179.8° |
| C33 | C26 | C29 | H29 | 179.4° | 179.8° |
| C26 | C33 | C32 | H32 | 179.8° | 179.7° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.3° | 0.0° |
| C29 | C30 | C31 | H31 | 179.7° | 180.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.2° | 0.3° |
| C31 | C30 | C29 | H29 | 179.4° | 179.9° |
| C30 | C31 | C32 | H32 | 179.8° | 180.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.8° |
| C32 | C31 | C30 | H30 | 179.8° | 180.0° |
| C31 | C32 | C33 | H33 | 179.8° | 179.7° |
| C33 | C32 | C31 | H31 | 179.8° | 179.7° |
| C39 | N40 | C42 | C46 | 179.9° | 179.7° |
| C39 | N40 | C42 | C43 | 121.6° | 128.9° |
| C39 | N40 | C46 | C45 | 113.7° | 128.9° |
| C39 | N40 | C42 | H42 | 1.6° | 111.5° |
| C39 | N40 | C42 | H42A | 118.4° | 9.1° |
| C39 | N40 | C46 | H46 | 126.3° | 9.1° |
| C39 | N40 | C46 | H46A | 6.3° | 111.5° |
| O41 | C39 | N40 | C42 | 179.5° | 5.1° |
| O41 | C39 | N40 | C46 | 0.4° | 174.6° |
| N40 | C42 | C43 | H42 | 120.0° | 119.7° |
| N40 | C42 | C43 | H42A | 120.0° | 119.8° |
| N40 | C42 | C43 | N44 | 41.9° | 53.8° |
| C42 | N40 | C46 | C45 | 66.4° | 50.8° |
| N40 | C42 | H42 | H42A | 120.4° | 120.5° |
| N40 | C42 | C43 | H43 | 78.1° | 173.8° |
| N40 | C42 | C43 | H43A | 161.9° | 66.1° |
| C42 | N40 | C46 | H46 | 53.6° | 170.6° |
| C42 | N40 | C46 | H46A | 173.6° | 68.8° |
| C46 | N40 | C42 | C43 | 58.5° | 50.9° |
| N40 | C46 | C45 | N44 | 57.2° | 53.6° |
| N40 | C46 | C45 | H46 | 120.0° | 119.8° |
| N40 | C46 | C45 | H46A | 120.0° | 119.7° |
| C46 | N40 | C42 | H42 | 178.5° | 68.8° |
| C46 | N40 | C42 | H42A | 61.5° | 170.6° |
| N40 | C46 | C45 | H45 | 62.8° | 173.6° |
| N40 | C46 | C45 | H45A | 177.2° | 66.3° |
| N40 | C46 | H46 | H46A | 121.9° | 120.4° |
| C42 | C43 | N44 | H43 | 120.0° | 120.0° |
| C42 | C43 | N44 | H43A | 120.0° | 119.9° |
| C42 | C43 | N44 | C45 | 42.0° | 63.1° |
| C43 | C42 | H42 | H42A | 120.5° | 120.5° |
| C42 | C43 | H43 | H43A | 118.5° | 120.1° |
| C42 | C43 | N44 | HN44 | 162.0° | 61.1° |
| C43 | N44 | C45 | HN44 | 120.0° | 124.2° |
| C43 | N44 | C45 | C46 | 50.0° | 63.0° |
| N44 | C43 | C42 | H42 | 161.9° | 65.9° |
| N44 | C43 | C42 | H42A | 78.1° | 173.5° |
| N44 | C43 | H43 | H43A | 118.5° | 120.0° |
| C43 | N44 | C45 | H45 | 69.9° | 177.0° |
| C43 | N44 | C45 | H45A | 170.0° | 56.8° |
| N44 | C45 | C46 | H45 | 120.0° | 120.0° |
| N44 | C45 | C46 | H45A | 120.0° | 119.9° |
| C45 | N44 | C43 | H43 | 78.0° | 176.9° |
| C45 | N44 | C43 | H43A | 162.0° | 56.8° |
| N44 | C45 | H45 | H45A | 120.0° | 120.1° |
| N44 | C45 | C46 | H46 | 62.8° | 173.4° |
| N44 | C45 | C46 | H46A | 177.2° | 66.1° |
| C46 | C45 | N44 | HN44 | 170.0° | 61.2° |
| C46 | C45 | H45 | H45A | 119.9° | 119.9° |
| C45 | C46 | H46 | H46A | 121.9° | 120.3° |
| H1 | C1 | C2 | H2 | 1.2° | 0.2° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| H2 | C2 | C3 | H3 | 1.1° | 0.1° |
| H5 | C5 | C6 | H6 | 1.8° | 0.1° |
| H17 | C17 | C18 | H18 | 0.9° | 0.0° |
| H18 | C18 | C19 | H19 | 0.9° | 0.0° |
| H19 | C19 | C20 | H20 | 0.7° | 0.0° |
| H29 | C29 | C30 | H30 | 0.6° | 0.0° |
| H30 | C30 | C31 | H31 | 0.2° | 0.0° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| H32 | C32 | C33 | H33 | 0.2° | 0.1° |
| H42 | C42 | C43 | H43 | 41.9° | 54.1° |
| H42 | C42 | C43 | H43A | 78.1° | 174.2° |
| H42A | C42 | C43 | H43 | 161.9° | 66.5° |
| H42A | C42 | C43 | H43A | 41.9° | 53.7° |
| H43 | C43 | N44 | HN44 | 42.0° | 58.9° |
| H43A | C43 | N44 | HN44 | 78.0° | 179.0° |
| HN44 | N44 | C45 | H45 | 50.0° | 58.9° |
| HN44 | N44 | C45 | H45A | 70.0° | 179.0° |
| H45 | C45 | C46 | H46 | 177.2° | 66.6° |
| H45 | C45 | C46 | H46A | 57.2° | 53.9° |
| H45A | C45 | C46 | H46 | 57.2° | 53.4° |
| H45A | C45 | C46 | H46A | 62.8° | 174.0° |
