S2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C01 | C27 | sing | 1.53Å | 1.53Å | |
| C02 | N03 | sing | 1.47Å | 1.45Å | |
| N03 | C04 | sing | 1.39Å | 1.42Å | |
| C04 | C05 | doub | 1.39Å | 1.44Å | Aromatic |
| C04 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | N07 | doub | 1.33Å | 1.37Å | Aromatic |
| C06 | N16 | sing | 1.39Å | 1.46Å | |
| N07 | C08 | sing | 1.32Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.42Å | |
| C08 | N15 | doub | 1.33Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | N14 | sing | 1.33Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| N16 | C17 | sing | 1.45Å | 1.44Å | |
| N16 | C26 | sing | 1.45Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.52Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C27 | O28 | sing | 1.43Å | 1.44Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H02A | sing | 1.09Å | 1.10Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C27 | 112.5° | 109.5° |
| C01 | C02 | N03 | 107.4° | 109.5° |
| C02 | C01 | H01 | 108.7° | 109.4° |
| C02 | C01 | H01A | 108.7° | 109.5° |
| C01 | C02 | H02 | 110.0° | 109.5° |
| C01 | C02 | H02A | 110.0° | 109.5° |
| C01 | C27 | O28 | 111.5° | 109.5° |
| C27 | C01 | H01 | 108.7° | 109.5° |
| C27 | C01 | H01A | 108.7° | 109.5° |
| C01 | C27 | H27 | 109.0° | 109.5° |
| C01 | C27 | H27A | 109.0° | 109.5° |
| C02 | N03 | C04 | 126.0° | 120.0° |
| N03 | C02 | H02 | 110.0° | 109.4° |
| N03 | C02 | H02A | 110.0° | 109.5° |
| C02 | N03 | HN03 | 105.2° | 120.0° |
| N03 | C04 | C05 | 125.3° | 120.5° |
| N03 | C04 | N15 | 116.1° | 120.4° |
| C04 | N03 | HN03 | 105.2° | 120.1° |
| C05 | C04 | N15 | 118.6° | 119.1° |
| C04 | C05 | C06 | 119.1° | 118.4° |
| C04 | C05 | H05 | 120.5° | 120.7° |
| C04 | N15 | C08 | 122.2° | 120.8° |
| C05 | C06 | N07 | 117.8° | 119.1° |
| C05 | C06 | N16 | 125.2° | 120.5° |
| C06 | C05 | H05 | 120.5° | 120.8° |
| N07 | C06 | N16 | 117.0° | 120.4° |
| C06 | N07 | C08 | 121.8° | 120.8° |
| C06 | N16 | C17 | 115.6° | 111.0° |
| C06 | N16 | C26 | 115.8° | 111.0° |
| N07 | C08 | C09 | 120.4° | 119.1° |
| N07 | C08 | N15 | 120.5° | 121.8° |
| C09 | C08 | N15 | 119.2° | 119.1° |
| C08 | C09 | C10 | 121.0° | 119.8° |
| C08 | C09 | N14 | 118.1° | 119.7° |
| C10 | C09 | N14 | 120.9° | 120.5° |
| C09 | C10 | C11 | 119.4° | 119.1° |
| C09 | C10 | H10 | 120.3° | 120.4° |
| C09 | N14 | C13 | 121.0° | 121.6° |
| C10 | C11 | C12 | 117.9° | 118.5° |
| C11 | C10 | H10 | 120.3° | 120.5° |
| C10 | C11 | H11 | 121.0° | 120.7° |
| C11 | C12 | C13 | 120.2° | 119.3° |
| C12 | C11 | H11 | 121.1° | 120.8° |
| C11 | C12 | H12 | 119.9° | 120.4° |
| C12 | C13 | N14 | 120.6° | 120.9° |
| C13 | C12 | H12 | 119.9° | 120.3° |
| C12 | C13 | H13 | 119.7° | 119.5° |
| N14 | C13 | H13 | 119.7° | 119.6° |
| C17 | N16 | C26 | 120.8° | 116.7° |
| N16 | C17 | C18 | 112.0° | 110.9° |
| N16 | C17 | H17 | 108.8° | 109.2° |
| N16 | C17 | H17A | 108.9° | 109.2° |
| N16 | C26 | C25 | 111.6° | 110.9° |
| N16 | C26 | H26 | 108.9° | 109.2° |
| N16 | C26 | H26A | 109.0° | 109.2° |
| C17 | C18 | C19 | 114.6° | 108.3° |
| C18 | C17 | H17 | 108.9° | 109.2° |
| C18 | C17 | H17A | 108.8° | 109.2° |
| C17 | C18 | H18 | 108.2° | 109.7° |
| C17 | C18 | H18A | 108.2° | 109.7° |
| C18 | C19 | C20 | 118.9° | 119.8° |
| C18 | C19 | C24 | 122.7° | 119.8° |
| C19 | C18 | H18 | 108.2° | 109.7° |
| C19 | C18 | H18A | 108.2° | 109.7° |
| C20 | C19 | C24 | 118.5° | 120.3° |
| C19 | C20 | C21 | 120.9° | 119.6° |
| C19 | C20 | H20 | 119.6° | 120.2° |
| C19 | C24 | C23 | 120.3° | 120.3° |
| C19 | C24 | C25 | 121.9° | 119.9° |
| C20 | C21 | C22 | 121.0° | 120.1° |
| C21 | C20 | H20 | 119.6° | 120.2° |
| C20 | C21 | H21 | 119.5° | 119.9° |
| C21 | C22 | C23 | 118.4° | 120.1° |
| C22 | C21 | H21 | 119.5° | 120.0° |
| C21 | C22 | H22 | 120.8° | 119.9° |
| C22 | C23 | C24 | 121.0° | 119.6° |
| C23 | C22 | H22 | 120.8° | 119.9° |
| C22 | C23 | H23 | 119.5° | 120.2° |
| C23 | C24 | C25 | 117.8° | 119.8° |
| C24 | C23 | H23 | 119.5° | 120.2° |
| C24 | C25 | C26 | 115.5° | 108.3° |
| C24 | C25 | H25 | 108.0° | 109.7° |
| C24 | C25 | H25A | 108.0° | 109.7° |
| C26 | C25 | H25 | 108.0° | 109.7° |
| C26 | C25 | H25A | 107.9° | 109.7° |
| C25 | C26 | H26 | 109.0° | 109.2° |
| C25 | C26 | H26A | 108.9° | 109.2° |
| O28 | C27 | H27 | 109.0° | 109.5° |
| O28 | C27 | H27A | 109.0° | 109.5° |
| C27 | O28 | HO28 | 109.5° | 114.0° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H02 | C02 | H02A | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.2° |
| H18 | C18 | H18A | 109.5° | 109.8° |
| H25 | C25 | H25A | 109.5° | 109.7° |
| H26 | C26 | H26A | 109.5° | 109.1° |
| H27 | C27 | H27A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C27 | H01 | 120.4° | 120.0° |
| C02 | C01 | C27 | H01A | 120.4° | 120.0° |
| C01 | C02 | N03 | H02 | 119.7° | 120.0° |
| C01 | C02 | N03 | H02A | 119.7° | 120.0° |
| C01 | C02 | N03 | C04 | 85.5° | 180.0° |
| C02 | C01 | C27 | O28 | 69.9° | 180.0° |
| C02 | C01 | H01 | H01A | 118.6° | 119.9° |
| C01 | C02 | H02 | H02A | 120.9° | 120.0° |
| C01 | C02 | N03 | HN03 | 36.7° | 0.0° |
| C02 | C01 | C27 | H27 | 169.8° | 60.0° |
| C02 | C01 | C27 | H27A | 50.4° | 60.0° |
| C27 | C01 | C02 | N03 | 169.7° | 180.0° |
| C01 | C27 | O28 | H27 | 120.3° | 120.0° |
| C01 | C27 | O28 | H27A | 120.3° | 120.0° |
| C27 | C01 | H01 | H01A | 118.6° | 120.0° |
| C27 | C01 | C02 | H02 | 70.7° | 60.0° |
| C27 | C01 | C02 | H02A | 50.0° | 60.0° |
| C01 | C27 | H27 | H27A | 119.1° | 120.0° |
| C01 | C27 | O28 | HO28 | 180.0° | 180.0° |
| C02 | N03 | C04 | HN03 | 122.2° | 180.0° |
| C02 | N03 | C04 | C05 | 1.1° | 0.1° |
| C02 | N03 | C04 | N15 | 178.6° | 179.7° |
| N03 | C02 | C01 | H01 | 69.9° | 60.0° |
| N03 | C02 | C01 | H01A | 49.2° | 60.0° |
| N03 | C02 | H02 | H02A | 121.0° | 120.0° |
| N03 | C04 | C05 | N15 | 179.7° | 179.8° |
| N03 | C04 | C05 | C06 | 179.4° | 180.0° |
| N03 | C04 | N15 | C08 | 179.7° | 179.7° |
| C04 | N03 | C02 | H02 | 154.8° | 60.0° |
| C04 | N03 | C02 | H02A | 34.1° | 60.0° |
| N03 | C04 | C05 | H05 | 0.6° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 0.6° | 0.1° |
| C04 | C05 | C06 | N16 | 180.0° | 180.0° |
| C05 | C04 | N15 | C08 | 0.6° | 0.5° |
| C05 | C04 | N03 | HN03 | 121.1° | 179.9° |
| N15 | C04 | C05 | C06 | 0.3° | 0.2° |
| C04 | N15 | C08 | N07 | 1.1° | 0.6° |
| C04 | N15 | C08 | C09 | 179.9° | 179.8° |
| N15 | C04 | N03 | HN03 | 59.2° | 0.3° |
| N15 | C04 | C05 | H05 | 179.7° | 179.7° |
| C05 | C06 | N07 | N16 | 179.4° | 179.9° |
| C05 | C06 | N07 | C08 | 0.1° | 0.0° |
| C05 | C06 | N16 | C17 | 171.0° | 180.0° |
| C05 | C06 | N16 | C26 | 21.5° | 48.4° |
| C06 | N07 | C08 | C09 | 179.7° | 180.0° |
| C06 | N07 | C08 | N15 | 0.7° | 0.3° |
| N07 | C06 | N16 | C17 | 9.6° | 0.1° |
| N07 | C06 | N16 | C26 | 159.1° | 131.5° |
| N07 | C06 | C05 | H05 | 179.4° | 180.0° |
| N16 | C06 | N07 | C08 | 179.6° | 179.9° |
| C06 | N16 | C17 | C26 | 147.9° | 128.6° |
| C06 | N16 | C17 | C18 | 77.4° | 161.7° |
| C06 | N16 | C26 | C25 | 77.1° | 161.8° |
| N16 | C06 | C05 | H05 | 0.0° | 0.1° |
| C06 | N16 | C17 | H17 | 162.2° | 41.4° |
| C06 | N16 | C17 | H17A | 43.0° | 77.9° |
| C06 | N16 | C26 | H26 | 43.3° | 77.9° |
| C06 | N16 | C26 | H26A | 162.6° | 41.4° |
| N07 | C08 | C09 | N15 | 179.0° | 179.7° |
| N07 | C08 | C09 | C10 | 3.9° | 180.0° |
| N07 | C08 | C09 | N14 | 176.7° | 0.4° |
| C08 | C09 | C10 | N14 | 179.3° | 179.7° |
| C08 | C09 | C10 | C11 | 179.4° | 179.9° |
| C08 | C09 | N14 | C13 | 179.0° | 179.7° |
| C08 | C09 | C10 | H10 | 0.6° | 0.0° |
| N15 | C08 | C09 | C10 | 177.1° | 0.3° |
| N15 | C08 | C09 | N14 | 2.2° | 180.0° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C09 | N14 | C13 | 0.4° | 0.6° |
| C09 | C10 | C11 | H11 | 179.8° | 179.9° |
| N14 | C09 | C10 | C11 | 0.1° | 0.3° |
| C09 | N14 | C13 | C12 | 0.7° | 0.6° |
| N14 | C09 | C10 | H10 | 179.9° | 179.7° |
| C09 | N14 | C13 | H13 | 179.4° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 0.5° | 0.3° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| C12 | C13 | N14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 179.9° | 179.9° |
| N14 | C13 | C12 | H12 | 179.5° | 179.7° |
| N16 | C17 | C18 | H17 | 120.4° | 120.4° |
| N16 | C17 | C18 | H17A | 120.4° | 120.3° |
| N16 | C17 | C18 | C19 | 74.6° | 84.8° |
| C17 | N16 | C26 | C25 | 70.8° | 69.7° |
| N16 | C17 | H17 | H17A | 118.8° | 119.3° |
| N16 | C17 | C18 | H18 | 164.7° | 34.9° |
| N16 | C17 | C18 | H18A | 46.2° | 155.5° |
| C17 | N16 | C26 | H26 | 168.9° | 50.7° |
| C17 | N16 | C26 | H26A | 49.5° | 170.0° |
| C26 | N16 | C17 | C18 | 70.5° | 69.7° |
| N16 | C26 | C25 | C24 | 76.3° | 84.8° |
| N16 | C26 | C25 | H26 | 120.3° | 120.4° |
| N16 | C26 | C25 | H26A | 120.3° | 120.4° |
| C26 | N16 | C17 | H17 | 49.9° | 170.0° |
| C26 | N16 | C17 | H17A | 169.1° | 50.6° |
| N16 | C26 | C25 | H25 | 162.8° | 34.9° |
| N16 | C26 | C25 | H25A | 44.6° | 155.6° |
| N16 | C26 | H26 | H26A | 119.1° | 119.3° |
| C17 | C18 | C19 | H18 | 120.7° | 119.7° |
| C17 | C18 | C19 | H18A | 120.8° | 119.7° |
| C17 | C18 | C19 | C20 | 122.6° | 110.6° |
| C17 | C18 | C19 | C24 | 57.7° | 69.4° |
| C18 | C17 | H17 | H17A | 118.9° | 119.3° |
| C17 | C18 | H18 | H18A | 117.7° | 120.6° |
| C18 | C19 | C20 | C24 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 180.0° | 180.0° |
| C18 | C19 | C24 | C23 | 179.9° | 180.0° |
| C18 | C19 | C24 | C25 | 0.5° | 0.1° |
| C19 | C18 | C17 | H17 | 45.8° | 154.8° |
| C19 | C18 | C17 | H17A | 165.0° | 35.5° |
| C19 | C18 | H18 | H18A | 117.7° | 120.6° |
| C18 | C19 | C20 | H20 | 0.0° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C24 | C23 | 0.4° | 0.1° |
| C20 | C19 | C24 | C25 | 179.2° | 179.9° |
| C20 | C19 | C18 | H18 | 1.9° | 129.7° |
| C20 | C19 | C18 | H18A | 116.6° | 9.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.1° |
| C19 | C24 | C23 | C22 | 0.1° | 0.0° |
| C19 | C24 | C23 | C25 | 179.7° | 180.0° |
| C19 | C24 | C25 | C26 | 60.0° | 69.5° |
| C24 | C19 | C18 | H18 | 178.4° | 50.3° |
| C24 | C19 | C18 | H18A | 63.1° | 170.9° |
| C24 | C19 | C20 | H20 | 179.7° | 180.0° |
| C19 | C24 | C23 | H23 | 179.9° | 180.0° |
| C19 | C24 | C25 | H25 | 179.2° | 50.2° |
| C19 | C24 | C25 | H25A | 60.9° | 170.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.6° | 0.1° |
| C20 | C21 | C22 | H22 | 179.4° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 179.5° | 179.9° |
| C23 | C22 | C21 | H21 | 179.4° | 179.9° |
| C23 | C24 | C25 | C26 | 120.4° | 110.6° |
| C24 | C23 | C22 | H22 | 179.6° | 180.0° |
| C23 | C24 | C25 | H25 | 0.5° | 129.7° |
| C23 | C24 | C25 | H25A | 118.7° | 9.1° |
| C24 | C25 | C26 | H25 | 120.9° | 119.7° |
| C24 | C25 | C26 | H25A | 120.9° | 119.7° |
| C25 | C24 | C23 | H23 | 0.5° | 0.0° |
| C24 | C25 | H25 | H25A | 117.3° | 120.6° |
| C24 | C25 | C26 | H26 | 163.4° | 35.6° |
| C24 | C25 | C26 | H26A | 44.0° | 154.8° |
| C26 | C25 | H25 | H25A | 117.3° | 120.6° |
| C25 | C26 | H26 | H26A | 119.0° | 119.3° |
| O28 | C27 | C01 | H01 | 50.5° | 60.0° |
| O28 | C27 | C01 | H01A | 169.6° | 60.0° |
| O28 | C27 | H27 | H27A | 119.1° | 120.0° |
| H01 | C01 | C02 | H02 | 49.8° | 60.0° |
| H01 | C01 | C02 | H02A | 170.4° | 180.0° |
| H01 | C01 | C27 | H27 | 69.8° | 180.0° |
| H01 | C01 | C27 | H27A | 170.8° | 60.0° |
| H01A | C01 | C02 | H02 | 168.9° | 180.0° |
| H01A | C01 | C02 | H02A | 70.4° | 60.0° |
| H01A | C01 | C27 | H27 | 49.3° | 60.0° |
| H01A | C01 | C27 | H27A | 70.1° | 180.0° |
| H02 | C02 | N03 | HN03 | 83.0° | 120.0° |
| H02A | C02 | N03 | HN03 | 156.4° | 120.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.5° | 0.0° |
| H17 | C17 | C18 | H18 | 74.9° | 85.5° |
| H17 | C17 | C18 | H18A | 166.6° | 35.2° |
| H17A | C17 | C18 | H18 | 44.3° | 155.2° |
| H17A | C17 | C18 | H18A | 74.2° | 84.1° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| H21 | C21 | C22 | H22 | 0.6° | 0.1° |
| H22 | C22 | C23 | H23 | 0.4° | 0.1° |
| H25 | C25 | C26 | H26 | 42.5° | 155.3° |
| H25 | C25 | C26 | H26A | 76.9° | 85.5° |
| H25A | C25 | C26 | H26 | 75.8° | 84.1° |
| H25A | C25 | C26 | H26A | 164.9° | 35.2° |
| H27 | C27 | O28 | HO28 | 59.7° | 60.0° |
| H27A | C27 | O28 | HO28 | 59.7° | 60.0° |
