S41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O7 | sing | 1.35Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C9 | sing | 1.47Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O12 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.47Å | |
| O7 | C8 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.35Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | O13 | doub | 1.22Å | 1.21Å | |
| C11 | N14 | sing | 1.35Å | 1.35Å | |
| O12 | C15 | sing | 1.36Å | 1.36Å | |
| N14 | C26 | sing | 1.39Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| N17 | C18 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.49Å | |
| N19 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | N22 | sing | 1.35Å | 1.37Å | |
| C21 | O23 | doub | 1.22Å | 1.23Å | |
| N22 | C24 | sing | 1.46Å | 1.47Å | |
| N22 | C25 | sing | 1.47Å | 1.47Å | |
| C26 | N27 | doub | 1.33Å | 1.33Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| N27 | C28 | sing | 1.32Å | 1.33Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | N30 | sing | 1.32Å | 1.34Å | Aromatic |
| C29 | C32 | sing | 1.51Å | 1.51Å | |
| N30 | C31 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 119.5° |
| C2 | C1 | O7 | 107.5° | 107.3° |
| C1 | C2 | C3 | 121.1° | 120.4° |
| C1 | C2 | C9 | 105.3° | 105.5° |
| C6 | C1 | O7 | 133.2° | 133.2° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| C1 | O7 | C8 | 110.2° | 110.9° |
| C3 | C2 | C9 | 133.5° | 134.1° |
| C2 | C3 | C4 | 119.0° | 119.6° |
| C2 | C3 | O12 | 118.7° | 120.2° |
| C2 | C9 | C8 | 106.3° | 106.2° |
| C2 | C9 | H9 | 126.8° | 126.9° |
| C4 | C3 | O12 | 121.9° | 120.2° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C3 | O12 | C15 | 124.6° | 118.0° |
| C4 | C5 | C6 | 121.1° | 120.4° |
| C4 | C5 | C11 | 118.6° | 119.8° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C6 | C5 | C11 | 120.0° | 119.8° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C5 | C11 | O13 | 117.7° | 120.0° |
| C5 | C11 | N14 | 119.2° | 120.0° |
| O7 | C8 | C9 | 110.5° | 110.2° |
| O7 | C8 | C10 | 124.6° | 124.9° |
| C9 | C8 | C10 | 124.8° | 124.9° |
| C8 | C9 | H9 | 126.9° | 126.9° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.5° |
| O13 | C11 | N14 | 122.9° | 120.0° |
| C11 | N14 | C26 | 127.5° | 120.0° |
| C11 | N14 | HN14 | 116.2° | 120.0° |
| O12 | C15 | C16 | 123.0° | 120.8° |
| O12 | C15 | C20 | 119.0° | 120.8° |
| N14 | C26 | N27 | 115.8° | 120.1° |
| N14 | C26 | C31 | 124.2° | 120.1° |
| C26 | N14 | HN14 | 116.2° | 120.0° |
| C16 | C15 | C20 | 117.9° | 118.4° |
| C15 | C16 | N17 | 119.6° | 119.1° |
| C15 | C16 | H16 | 120.2° | 120.4° |
| C15 | C20 | N19 | 119.1° | 119.1° |
| C15 | C20 | H20 | 120.4° | 120.5° |
| C16 | N17 | C18 | 120.3° | 120.8° |
| N17 | C16 | H16 | 120.2° | 120.4° |
| N17 | C18 | N19 | 122.1° | 121.7° |
| N17 | C18 | C21 | 119.0° | 119.1° |
| N19 | C18 | C21 | 118.9° | 119.2° |
| C18 | N19 | C20 | 120.8° | 120.9° |
| C18 | C21 | N22 | 120.8° | 120.0° |
| C18 | C21 | O23 | 117.1° | 120.0° |
| N19 | C20 | H20 | 120.4° | 120.5° |
| N22 | C21 | O23 | 122.1° | 120.0° |
| C21 | N22 | C24 | 120.9° | 120.0° |
| C21 | N22 | C25 | 120.4° | 120.0° |
| C24 | N22 | C25 | 118.7° | 120.0° |
| N22 | C24 | H24 | 109.5° | 109.4° |
| N22 | C24 | H24A | 109.5° | 109.5° |
| N22 | C24 | H24B | 109.5° | 109.5° |
| N22 | C25 | H25 | 109.5° | 109.5° |
| N22 | C25 | H25A | 109.5° | 109.4° |
| N22 | C25 | H25B | 109.4° | 109.5° |
| N27 | C26 | C31 | 119.9° | 119.8° |
| C26 | N27 | C28 | 120.0° | 119.9° |
| C26 | C31 | N30 | 119.9° | 119.9° |
| C26 | C31 | H31 | 120.0° | 120.1° |
| N27 | C28 | C29 | 120.1° | 120.1° |
| N27 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | N30 | 120.2° | 120.2° |
| C28 | C29 | C32 | 118.7° | 119.9° |
| C29 | C28 | H28 | 119.9° | 119.9° |
| N30 | C29 | C32 | 121.0° | 119.9° |
| C29 | N30 | C31 | 119.7° | 120.1° |
| C29 | C32 | H32 | 109.5° | 109.5° |
| C29 | C32 | H32A | 109.5° | 109.5° |
| C29 | C32 | H32B | 109.5° | 109.5° |
| N30 | C31 | H31 | 120.0° | 120.0° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.4° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.4° | 109.4° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.4° | 109.4° |
| H32 | C32 | H32B | 109.4° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 178.8° | 179.7° |
| C1 | C2 | C3 | C9 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 2.1° | 0.0° |
| C1 | C2 | C3 | O12 | 174.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.7° | 0.1° |
| C2 | C1 | O7 | C8 | 2.9° | 0.0° |
| C1 | C2 | C9 | C8 | 0.0° | 0.5° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C1 | C2 | C9 | H9 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | C9 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 2.7° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C11 | 176.5° | 180.0° |
| C6 | C1 | O7 | C8 | 178.2° | 179.7° |
| O7 | C1 | C2 | C3 | 178.7° | 179.8° |
| O7 | C1 | C2 | C9 | 1.7° | 0.3° |
| O7 | C1 | C6 | C5 | 178.1° | 179.7° |
| C1 | O7 | C8 | C9 | 3.0° | 0.3° |
| C1 | O7 | C8 | C10 | 178.8° | 180.0° |
| O7 | C1 | C6 | H6 | 1.8° | 0.3° |
| C2 | C3 | C4 | O12 | 172.4° | 179.9° |
| C2 | C3 | C4 | C5 | 4.2° | 0.0° |
| C3 | C2 | C9 | C8 | 179.5° | 179.6° |
| C2 | C3 | O12 | C15 | 146.3° | 176.0° |
| C2 | C3 | C4 | H4 | 175.9° | 180.0° |
| C3 | C2 | C9 | H9 | 0.5° | 0.1° |
| C9 | C2 | C3 | C4 | 177.3° | 180.0° |
| C9 | C2 | C3 | O12 | 4.6° | 0.0° |
| C2 | C9 | C8 | O7 | 1.7° | 0.5° |
| C2 | C9 | C8 | H9 | 180.0° | 179.5° |
| C2 | C9 | C8 | C10 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 4.6° | 0.1° |
| C3 | C4 | C5 | C11 | 178.4° | 180.0° |
| C4 | C3 | O12 | C15 | 41.3° | 4.1° |
| O12 | C3 | C4 | C5 | 176.6° | 180.0° |
| C3 | O12 | C15 | C16 | 29.0° | 77.5° |
| C3 | O12 | C15 | C20 | 154.5° | 102.7° |
| O12 | C3 | C4 | H4 | 3.4° | 0.1° |
| C4 | C5 | C6 | C11 | 173.7° | 179.9° |
| C4 | C5 | C11 | O13 | 13.5° | 179.9° |
| C4 | C5 | C11 | N14 | 170.4° | 0.1° |
| C4 | C5 | C6 | H6 | 177.3° | 180.0° |
| C6 | C5 | C11 | O13 | 160.4° | 0.0° |
| C6 | C5 | C11 | N14 | 15.8° | 180.0° |
| C6 | C5 | C4 | H4 | 175.5° | 180.0° |
| C5 | C11 | O13 | N14 | 176.0° | 180.0° |
| C5 | C11 | N14 | C26 | 177.5° | 175.2° |
| C11 | C5 | C4 | H4 | 1.6° | 0.1° |
| C11 | C5 | C6 | H6 | 3.6° | 0.1° |
| C5 | C11 | N14 | HN14 | 2.5° | 4.7° |
| O7 | C8 | C9 | C10 | 178.2° | 179.7° |
| O7 | C8 | C9 | H9 | 178.3° | 180.0° |
| O7 | C8 | C10 | H10 | 0.0° | 0.0° |
| O7 | C8 | C10 | H10A | 120.0° | 120.1° |
| O7 | C8 | C10 | H10B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 178.0° | 179.7° |
| C9 | C8 | C10 | H10A | 58.0° | 60.3° |
| C9 | C8 | C10 | H10B | 62.0° | 59.7° |
| C10 | C8 | C9 | H9 | 0.0° | 0.3° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| O13 | C11 | N14 | C26 | 1.5° | 4.8° |
| O13 | C11 | N14 | HN14 | 178.5° | 175.3° |
| C11 | N14 | C26 | HN14 | 180.0° | 179.9° |
| C11 | N14 | C26 | N27 | 175.2° | 5.0° |
| C11 | N14 | C26 | C31 | 3.1° | 174.6° |
| O12 | C15 | C16 | C20 | 176.6° | 179.7° |
| O12 | C15 | C16 | N17 | 180.0° | 180.0° |
| O12 | C15 | C20 | N19 | 179.3° | 179.8° |
| O12 | C15 | C16 | H16 | 0.0° | 0.1° |
| O12 | C15 | C20 | H20 | 0.7° | 0.0° |
| N14 | C26 | N27 | C31 | 178.4° | 179.7° |
| N14 | C26 | N27 | C28 | 178.9° | 180.0° |
| N14 | C26 | C31 | N30 | 180.0° | 179.7° |
| N14 | C26 | C31 | H31 | 0.0° | 0.0° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 2.5° | 0.0° |
| C16 | C15 | C20 | N19 | 2.6° | 0.5° |
| C16 | C15 | C20 | H20 | 177.4° | 179.7° |
| C20 | C15 | C16 | N17 | 3.5° | 0.2° |
| C15 | C20 | N19 | C18 | 0.8° | 0.5° |
| C15 | C20 | N19 | H20 | 180.0° | 179.8° |
| C20 | C15 | C16 | H16 | 176.5° | 179.8° |
| C16 | N17 | C18 | N19 | 0.6° | 0.0° |
| C16 | N17 | C18 | C21 | 176.7° | 180.0° |
| N17 | C18 | N19 | C21 | 177.4° | 179.9° |
| N17 | C18 | N19 | C20 | 0.2° | 0.3° |
| N17 | C18 | C21 | N22 | 81.0° | 137.7° |
| N17 | C18 | C21 | O23 | 99.4° | 42.4° |
| C18 | N17 | C16 | H16 | 177.5° | 180.0° |
| N19 | C18 | C21 | N22 | 101.5° | 42.3° |
| N19 | C18 | C21 | O23 | 78.0° | 137.7° |
| C18 | N19 | C20 | H20 | 179.2° | 179.7° |
| C21 | C18 | N19 | C20 | 177.6° | 179.8° |
| C18 | C21 | N22 | O23 | 179.5° | 179.9° |
| C18 | C21 | N22 | C24 | 0.7° | 174.5° |
| C18 | C21 | N22 | C25 | 178.9° | 5.5° |
| C21 | N22 | C24 | C25 | 178.2° | 180.0° |
| C21 | N22 | C24 | H24 | 180.0° | 90.0° |
| C21 | N22 | C24 | H24A | 60.0° | 150.0° |
| C21 | N22 | C24 | H24B | 60.0° | 30.0° |
| C21 | N22 | C25 | H25 | 180.0° | 0.8° |
| C21 | N22 | C25 | H25A | 60.0° | 119.1° |
| C21 | N22 | C25 | H25B | 60.0° | 120.9° |
| O23 | C21 | N22 | C24 | 178.8° | 5.5° |
| O23 | C21 | N22 | C25 | 0.6° | 174.5° |
| N22 | C24 | H24 | H24A | 120.0° | 120.0° |
| N22 | C24 | H24 | H24B | 120.0° | 120.0° |
| N22 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | N22 | C25 | H25 | 1.7° | 179.2° |
| C24 | N22 | C25 | H25A | 118.3° | 60.9° |
| C24 | N22 | C25 | H25B | 121.8° | 59.1° |
| C25 | N22 | C24 | H24 | 1.7° | 90.0° |
| C25 | N22 | C24 | H24A | 121.8° | 30.0° |
| C25 | N22 | C24 | H24B | 118.3° | 150.0° |
| N22 | C25 | H25 | H25A | 120.0° | 119.9° |
| N22 | C25 | H25 | H25B | 120.0° | 120.0° |
| N22 | C25 | H25A | H25B | 120.0° | 120.0° |
| C26 | N27 | C28 | C29 | 0.5° | 0.0° |
| N27 | C26 | C31 | N30 | 1.7° | 0.6° |
| N27 | C26 | N14 | HN14 | 4.8° | 175.0° |
| C26 | N27 | C28 | H28 | 179.5° | 179.9° |
| N27 | C26 | C31 | H31 | 178.3° | 179.7° |
| C31 | C26 | N27 | C28 | 0.5° | 0.3° |
| C26 | C31 | N30 | C29 | 2.0° | 0.5° |
| C26 | C31 | N30 | H31 | 180.0° | 179.7° |
| C31 | C26 | N14 | HN14 | 176.9° | 5.3° |
| N27 | C28 | C29 | H28 | 180.0° | 179.9° |
| N27 | C28 | C29 | N30 | 0.2° | 0.1° |
| N27 | C28 | C29 | C32 | 179.5° | 179.9° |
| C28 | C29 | N30 | C32 | 179.3° | 180.0° |
| C28 | C29 | N30 | C31 | 1.0° | 0.2° |
| C28 | C29 | C32 | H32 | 179.3° | 90.0° |
| C28 | C29 | C32 | H32A | 60.7° | 150.1° |
| C28 | C29 | C32 | H32B | 59.3° | 30.0° |
| N30 | C29 | C28 | H28 | 179.8° | 180.0° |
| C29 | N30 | C31 | H31 | 178.1° | 179.7° |
| N30 | C29 | C32 | H32 | 0.0° | 90.0° |
| N30 | C29 | C32 | H32A | 120.0° | 29.9° |
| N30 | C29 | C32 | H32B | 120.0° | 150.0° |
| C32 | C29 | N30 | C31 | 178.3° | 179.8° |
| C32 | C29 | C28 | H28 | 0.5° | 0.0° |
| C29 | C32 | H32 | H32A | 120.0° | 120.0° |
| C29 | C32 | H32 | H32B | 120.0° | 120.0° |
| C29 | C32 | H32A | H32B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
