S42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.32Å | 1.36Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.36Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.50Å | |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C29 | sing | 1.51Å | 1.49Å | |
| N21 | C22 | doub | 1.32Å | 1.36Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.37Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.37Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C28 | sing | 1.51Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | N31 | sing | 1.47Å | 1.45Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C07 | H07B | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| N31 | HN31 | sing | 1.01Å | 1.00Å | |
| N31 | HN3A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C06 | 123.3° | 121.7° |
| N01 | C02 | N02 | 118.2° | 119.7° |
| N01 | C02 | C03 | 119.8° | 120.6° |
| N01 | C06 | C05 | 118.2° | 120.8° |
| N01 | C06 | C08 | 118.5° | 119.6° |
| N02 | C02 | C03 | 122.0° | 119.7° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.5° | 120.0° |
| C02 | C03 | C04 | 118.7° | 119.0° |
| C02 | C03 | H03 | 120.7° | 120.5° |
| C03 | C04 | C05 | 119.7° | 118.5° |
| C03 | C04 | C07 | 121.1° | 120.7° |
| C04 | C03 | H03 | 120.6° | 120.5° |
| C05 | C04 | C07 | 119.2° | 120.8° |
| C04 | C05 | C06 | 120.2° | 119.3° |
| C04 | C05 | H05 | 119.9° | 120.3° |
| C04 | C07 | H07 | 109.5° | 109.4° |
| C04 | C07 | H07A | 109.5° | 109.5° |
| C04 | C07 | H07B | 109.5° | 109.5° |
| C05 | C06 | C08 | 123.3° | 119.6° |
| C06 | C05 | H05 | 119.9° | 120.4° |
| C06 | C08 | C09 | 115.1° | 109.5° |
| C06 | C08 | H08 | 108.1° | 109.4° |
| C06 | C08 | H08A | 108.0° | 109.4° |
| C08 | C09 | C11 | 113.2° | 109.5° |
| C09 | C08 | H08 | 108.1° | 109.5° |
| C09 | C08 | H08A | 108.0° | 109.5° |
| C08 | C09 | H09 | 108.6° | 109.5° |
| C08 | C09 | H09A | 108.5° | 109.4° |
| C09 | C11 | C12 | 124.3° | 120.0° |
| C09 | C11 | C16 | 117.4° | 120.0° |
| C11 | C09 | H09 | 108.5° | 109.5° |
| C11 | C09 | H09A | 108.5° | 109.5° |
| C12 | C11 | C16 | 118.3° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C11 | C16 | C15 | 120.3° | 120.0° |
| C11 | C16 | H16 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | H12 | 119.3° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 117.7° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | H14 | 121.1° | 120.0° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C14 | C15 | C29 | 121.9° | 120.0° |
| C15 | C14 | H14 | 121.1° | 120.0° |
| C16 | C15 | C29 | 116.3° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C15 | C29 | C28 | 108.9° | 109.4° |
| C15 | C29 | C30 | 112.2° | 109.5° |
| C15 | C29 | H29 | 107.8° | 109.5° |
| C22 | N21 | C26 | 122.2° | 121.6° |
| N21 | C22 | N22 | 120.1° | 119.7° |
| N21 | C22 | C23 | 118.2° | 120.6° |
| N21 | C26 | C25 | 121.2° | 120.8° |
| N21 | C26 | C28 | 120.7° | 119.6° |
| N22 | C22 | C23 | 121.6° | 119.7° |
| C22 | N22 | HN22 | 109.5° | 120.0° |
| C22 | N22 | HN2A | 109.4° | 120.0° |
| C22 | C23 | C24 | 119.9° | 119.1° |
| C22 | C23 | H23 | 120.0° | 120.5° |
| C23 | C24 | C25 | 120.1° | 118.5° |
| C23 | C24 | C27 | 121.8° | 120.7° |
| C24 | C23 | H23 | 120.0° | 120.4° |
| C25 | C24 | C27 | 118.1° | 120.8° |
| C24 | C25 | C26 | 118.4° | 119.4° |
| C24 | C25 | H25 | 120.8° | 120.3° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.5° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.5° |
| C25 | C26 | C28 | 118.1° | 119.6° |
| C26 | C25 | H25 | 120.8° | 120.3° |
| C26 | C28 | C29 | 108.9° | 109.4° |
| C26 | C28 | H28 | 109.6° | 109.4° |
| C26 | C28 | H28A | 109.6° | 109.4° |
| C28 | C29 | C30 | 113.1° | 109.5° |
| C29 | C28 | H28 | 109.6° | 109.5° |
| C29 | C28 | H28A | 109.6° | 109.5° |
| C28 | C29 | H29 | 107.3° | 109.5° |
| C29 | C30 | N31 | 111.2° | 109.5° |
| C30 | C29 | H29 | 107.3° | 109.5° |
| C29 | C30 | H30 | 109.0° | 109.5° |
| C29 | C30 | H30A | 109.0° | 109.5° |
| N31 | C30 | H30 | 109.0° | 109.5° |
| N31 | C30 | H30A | 109.0° | 109.5° |
| C30 | N31 | HN31 | 109.5° | 111.0° |
| C30 | N31 | HN3A | 109.5° | 111.0° |
| HN02 | N02 | HN0A | 109.4° | 120.0° |
| H07 | C07 | H07A | 109.5° | 109.5° |
| H07 | C07 | H07B | 109.4° | 109.5° |
| H07A | C07 | H07B | 109.5° | 109.4° |
| H08 | C08 | H08A | 109.5° | 109.5° |
| H09 | C09 | H09A | 109.4° | 109.5° |
| HN22 | N22 | HN2A | 109.5° | 120.0° |
| H27 | C27 | H27A | 109.4° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.4° |
| HN31 | N31 | HN3A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N02 | C03 | 179.9° | 180.0° |
| N01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | N01 | C06 | C05 | 0.2° | 0.0° |
| C02 | N01 | C06 | C08 | 177.9° | 180.0° |
| N01 | C02 | N02 | HN02 | 0.0° | 0.0° |
| N01 | C02 | N02 | HN0A | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C06 | N01 | C02 | N02 | 179.9° | 180.0° |
| C06 | N01 | C02 | C03 | 0.2° | 0.0° |
| N01 | C06 | C05 | C04 | 1.0° | 0.0° |
| N01 | C06 | C05 | C08 | 177.5° | 180.0° |
| N01 | C06 | C08 | C09 | 142.4° | 55.0° |
| N01 | C06 | C05 | H05 | 179.0° | 180.0° |
| N01 | C06 | C08 | H08 | 96.7° | 65.1° |
| N01 | C06 | C08 | H08A | 21.6° | 175.0° |
| N02 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | N02 | HN02 | HN0A | 120.0° | 180.0° |
| N02 | C02 | C03 | H03 | 0.2° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | C07 | 179.9° | 179.9° |
| C03 | C02 | N02 | HN02 | 179.9° | 180.0° |
| C03 | C02 | N02 | HN0A | 60.1° | 0.0° |
| C03 | C04 | C05 | C07 | 179.4° | 179.9° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C03 | C04 | C05 | H05 | 178.7° | 180.0° |
| C03 | C04 | C07 | H07 | 89.7° | 90.0° |
| C03 | C04 | C07 | H07A | 150.3° | 150.0° |
| C03 | C04 | C07 | H07B | 30.3° | 30.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C08 | 178.5° | 180.0° |
| C05 | C04 | C03 | H03 | 179.2° | 179.9° |
| C05 | C04 | C07 | H07 | 89.7° | 90.1° |
| C05 | C04 | C07 | H07A | 30.3° | 30.0° |
| C05 | C04 | C07 | H07B | 150.3° | 149.9° |
| C07 | C04 | C05 | C06 | 179.4° | 180.0° |
| C07 | C04 | C03 | H03 | 0.1° | 0.0° |
| C07 | C04 | C05 | H05 | 0.6° | 0.0° |
| C04 | C07 | H07 | H07A | 120.0° | 120.0° |
| C04 | C07 | H07 | H07B | 120.0° | 120.0° |
| C04 | C07 | H07A | H07B | 120.0° | 120.0° |
| C05 | C06 | C08 | C09 | 40.1° | 125.0° |
| C05 | C06 | C08 | H08 | 80.8° | 115.0° |
| C05 | C06 | C08 | H08A | 160.9° | 5.0° |
| C06 | C08 | C09 | H08 | 120.8° | 120.0° |
| C06 | C08 | C09 | H08A | 120.8° | 120.0° |
| C06 | C08 | C09 | C11 | 177.5° | 180.0° |
| C08 | C06 | C05 | H05 | 1.5° | 0.0° |
| C06 | C08 | H08 | H08A | 117.4° | 119.9° |
| C06 | C08 | C09 | H09 | 61.9° | 60.0° |
| C06 | C08 | C09 | H09A | 56.9° | 60.0° |
| C08 | C09 | C11 | H09 | 120.6° | 120.0° |
| C08 | C09 | C11 | H09A | 120.6° | 119.9° |
| C08 | C09 | C11 | C12 | 33.6° | 90.0° |
| C08 | C09 | C11 | C16 | 147.0° | 90.2° |
| C09 | C08 | H08 | H08A | 117.4° | 120.1° |
| C08 | C09 | H09 | H09A | 118.3° | 120.0° |
| C09 | C11 | C12 | C16 | 179.3° | 179.7° |
| C09 | C11 | C12 | C13 | 179.5° | 180.0° |
| C09 | C11 | C16 | C15 | 178.9° | 179.8° |
| C11 | C09 | C08 | H08 | 56.7° | 60.0° |
| C11 | C09 | C08 | H08A | 61.7° | 60.1° |
| C11 | C09 | H09 | H09A | 118.3° | 120.0° |
| C09 | C11 | C12 | H12 | 0.4° | 0.1° |
| C09 | C11 | C16 | H16 | 1.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C16 | C15 | 1.7° | 0.5° |
| C12 | C11 | C09 | H09 | 154.2° | 30.0° |
| C12 | C11 | C09 | H09A | 86.9° | 150.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C12 | C11 | C16 | H16 | 178.3° | 179.7° |
| C16 | C11 | C12 | C13 | 1.2° | 0.3° |
| C11 | C16 | C15 | C14 | 1.6° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | C29 | 179.2° | 179.7° |
| C16 | C11 | C09 | H09 | 26.5° | 149.7° |
| C16 | C11 | C09 | H09A | 92.4° | 29.7° |
| C16 | C11 | C12 | H12 | 178.9° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.2° |
| C13 | C14 | C15 | C29 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C14 | C15 | C16 | C29 | 179.3° | 179.9° |
| C14 | C15 | C29 | C28 | 60.0° | 60.0° |
| C14 | C15 | C29 | C30 | 66.0° | 60.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 178.5° | 179.8° |
| C14 | C15 | C29 | H29 | 176.1° | 180.0° |
| C16 | C15 | C29 | C28 | 119.3° | 120.2° |
| C16 | C15 | C29 | C30 | 114.7° | 119.9° |
| C16 | C15 | C14 | H14 | 179.3° | 179.9° |
| C16 | C15 | C29 | H29 | 3.1° | 0.2° |
| C15 | C29 | C28 | C26 | 169.3° | 175.0° |
| C15 | C29 | C28 | C30 | 125.4° | 120.0° |
| C15 | C29 | C28 | H29 | 116.5° | 120.0° |
| C15 | C29 | C30 | H29 | 118.2° | 120.0° |
| C15 | C29 | C30 | N31 | 33.9° | 65.0° |
| C29 | C15 | C14 | H14 | 0.1° | 0.0° |
| C29 | C15 | C16 | H16 | 0.8° | 0.1° |
| C15 | C29 | C28 | H28 | 70.8° | 65.0° |
| C15 | C29 | C28 | H28A | 49.4° | 55.1° |
| C15 | C29 | C30 | H30 | 154.2° | 175.0° |
| C15 | C29 | C30 | H30A | 86.3° | 55.0° |
| N21 | C22 | N22 | C23 | 178.9° | 180.0° |
| N21 | C22 | C23 | C24 | 0.7° | 0.1° |
| C22 | N21 | C26 | C25 | 0.2° | 0.0° |
| C22 | N21 | C26 | C28 | 179.4° | 180.0° |
| N21 | C22 | N22 | HN22 | 0.0° | 0.0° |
| N21 | C22 | N22 | HN2A | 120.0° | 180.0° |
| N21 | C22 | C23 | H23 | 179.3° | 180.0° |
| C26 | N21 | C22 | N22 | 179.5° | 180.0° |
| C26 | N21 | C22 | C23 | 0.5° | 0.0° |
| N21 | C26 | C25 | C24 | 0.7° | 0.0° |
| N21 | C26 | C25 | C28 | 179.2° | 180.0° |
| N21 | C26 | C28 | C29 | 63.8° | 55.0° |
| N21 | C26 | C25 | H25 | 179.3° | 180.0° |
| N21 | C26 | C28 | H28 | 176.3° | 65.0° |
| N21 | C26 | C28 | H28A | 56.1° | 175.0° |
| N22 | C22 | C23 | C24 | 179.6° | 180.0° |
| C22 | N22 | HN22 | HN2A | 120.0° | 180.0° |
| N22 | C22 | C23 | H23 | 0.4° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | C27 | 179.5° | 180.0° |
| C23 | C22 | N22 | HN22 | 178.9° | 180.0° |
| C23 | C22 | N22 | HN2A | 58.9° | 0.0° |
| C23 | C24 | C25 | C27 | 179.7° | 179.9° |
| C23 | C24 | C25 | C26 | 0.5° | 0.1° |
| C23 | C24 | C25 | H25 | 179.5° | 180.0° |
| C23 | C24 | C27 | H27 | 90.2° | 90.0° |
| C23 | C24 | C27 | H27A | 149.9° | 150.0° |
| C23 | C24 | C27 | H27B | 29.9° | 30.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C28 | 179.9° | 180.0° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C25 | C24 | C27 | H27 | 90.1° | 90.0° |
| C25 | C24 | C27 | H27A | 29.8° | 30.0° |
| C25 | C24 | C27 | H27B | 149.8° | 150.0° |
| C27 | C24 | C25 | C26 | 179.8° | 180.0° |
| C27 | C24 | C23 | H23 | 0.5° | 0.1° |
| C27 | C24 | C25 | H25 | 0.2° | 0.0° |
| C24 | C27 | H27 | H27A | 120.0° | 120.0° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| C25 | C26 | C28 | C29 | 115.4° | 125.0° |
| C25 | C26 | C28 | H28 | 4.5° | 115.0° |
| C25 | C26 | C28 | H28A | 124.7° | 5.0° |
| C26 | C28 | C29 | H28 | 119.9° | 120.0° |
| C26 | C28 | C29 | H28A | 119.9° | 119.9° |
| C26 | C28 | C29 | C30 | 65.3° | 65.0° |
| C28 | C26 | C25 | H25 | 0.1° | 0.0° |
| C26 | C28 | H28 | H28A | 120.2° | 120.0° |
| C26 | C28 | C29 | H29 | 52.8° | 55.0° |
| C28 | C29 | C30 | H29 | 118.2° | 120.0° |
| C28 | C29 | C30 | N31 | 157.5° | 175.0° |
| C29 | C28 | H28 | H28A | 120.2° | 120.1° |
| C28 | C29 | C30 | H30 | 82.2° | 55.0° |
| C28 | C29 | C30 | H30A | 37.3° | 65.0° |
| C29 | C30 | N31 | H30 | 120.3° | 120.1° |
| C29 | C30 | N31 | H30A | 120.2° | 120.0° |
| C30 | C29 | C28 | H28 | 54.6° | 55.0° |
| C30 | C29 | C28 | H28A | 174.8° | 175.0° |
| C29 | C30 | H30 | H30A | 119.2° | 120.0° |
| C29 | C30 | N31 | HN31 | 180.0° | 180.0° |
| C29 | C30 | N31 | HN3A | 60.0° | 56.0° |
| N31 | C30 | C29 | H29 | 84.3° | 55.0° |
| N31 | C30 | H30 | H30A | 119.2° | 120.0° |
| C30 | N31 | HN31 | HN3A | 120.0° | 123.9° |
| H07 | C07 | H07A | H07B | 120.0° | 120.0° |
| H08 | C08 | C09 | H09 | 177.2° | 179.9° |
| H08 | C08 | C09 | H09A | 63.9° | 60.0° |
| H08A | C08 | C09 | H09 | 58.9° | 60.0° |
| H08A | C08 | C09 | H09A | 177.7° | 180.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
| H28 | C28 | C29 | H29 | 172.7° | 175.0° |
| H28A | C28 | C29 | H29 | 67.1° | 64.9° |
| H29 | C29 | C30 | H30 | 36.0° | 65.0° |
| H29 | C29 | C30 | H30A | 155.4° | 175.0° |
| H30 | C30 | N31 | HN31 | 59.7° | 60.0° |
| H30 | C30 | N31 | HN3A | 179.7° | 176.1° |
| H30A | C30 | N31 | HN31 | 59.8° | 60.0° |
| H30A | C30 | N31 | HN3A | 60.2° | 64.0° |
