S19
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | N6 | sing | 1.40Å | 1.41Å | |
| C5 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.41Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C7 | C20 | doub | 1.41Å | 1.44Å | Aromatic |
| C7 | N8 | sing | 1.33Å | 1.35Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.35Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | C16 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | O14 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | N17 | sing | 1.47Å | 1.46Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 1.01Å | 1.00Å | |
| N17 | HN1A | sing | 1.01Å | 1.00Å | |
| C19 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.47Å | 1.48Å | |
| O23 | C21 | doub | 1.22Å | 1.21Å | |
| C21 | N22 | sing | 1.35Å | 1.37Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | C25 | 120.6° | 119.9° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C25 | 118.9° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.1° |
| C2 | C3 | H3 | 119.4° | 119.9° |
| C2 | C25 | C24 | 119.2° | 120.1° |
| C2 | C25 | H25 | 120.4° | 119.9° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | N6 | 119.2° | 120.1° |
| C4 | C5 | C24 | 117.8° | 119.9° |
| N6 | C5 | C24 | 123.1° | 120.0° |
| C5 | N6 | C7 | 127.1° | 120.0° |
| C5 | N6 | HN6 | 116.4° | 120.0° |
| C5 | C24 | C25 | 122.2° | 119.9° |
| C5 | C24 | H24 | 118.8° | 120.1° |
| C7 | N6 | HN6 | 116.4° | 120.0° |
| N6 | C7 | C20 | 117.2° | 120.6° |
| N6 | C7 | N8 | 122.5° | 120.5° |
| C20 | C7 | N8 | 120.3° | 118.9° |
| C7 | C20 | C19 | 115.8° | 118.1° |
| C7 | C20 | C21 | 124.0° | 120.9° |
| C7 | N8 | C9 | 117.7° | 120.7° |
| N8 | C9 | N18 | 125.5° | 122.1° |
| N8 | C9 | N10 | 116.9° | 119.0° |
| N18 | C9 | N10 | 117.6° | 119.0° |
| C9 | N18 | C19 | 116.3° | 121.1° |
| C9 | N10 | C11 | 125.3° | 120.0° |
| C9 | N10 | HN10 | 104.5° | 120.0° |
| C11 | N10 | HN10 | 104.5° | 120.0° |
| N10 | C11 | C16 | 116.2° | 109.5° |
| N10 | C11 | C12 | 110.5° | 109.5° |
| N10 | C11 | H11 | 104.3° | 109.5° |
| C16 | C11 | C12 | 110.5° | 109.0° |
| C16 | C11 | H11 | 104.2° | 109.6° |
| C11 | C16 | C15 | 107.9° | 109.1° |
| C11 | C16 | N17 | 113.0° | 109.5° |
| C11 | C16 | H16 | 107.6° | 109.5° |
| C12 | C11 | H11 | 110.7° | 109.6° |
| C11 | C12 | C13 | 108.2° | 109.2° |
| C11 | C12 | H12 | 109.9° | 109.5° |
| C11 | C12 | H12A | 109.9° | 109.6° |
| C13 | C12 | H12 | 109.9° | 109.5° |
| C13 | C12 | H12A | 109.9° | 109.6° |
| C12 | C13 | O14 | 108.2° | 109.4° |
| C12 | C13 | H13 | 109.9° | 109.4° |
| C12 | C13 | H13A | 109.9° | 109.5° |
| H12 | C12 | H12A | 109.1° | 109.5° |
| O14 | C13 | H13 | 109.9° | 109.5° |
| O14 | C13 | H13A | 109.9° | 109.5° |
| C13 | O14 | C15 | 112.2° | 114.1° |
| H13 | C13 | H13A | 109.0° | 109.5° |
| O14 | C15 | C16 | 108.6° | 109.4° |
| O14 | C15 | H15 | 109.8° | 109.5° |
| O14 | C15 | H15A | 109.8° | 109.4° |
| C16 | C15 | H15 | 109.8° | 109.5° |
| C16 | C15 | H15A | 109.8° | 109.4° |
| C15 | C16 | N17 | 107.4° | 109.5° |
| C15 | C16 | H16 | 113.1° | 109.6° |
| H15 | C15 | H15A | 109.1° | 109.5° |
| N17 | C16 | H16 | 108.0° | 109.6° |
| C16 | N17 | HN17 | 109.5° | 111.0° |
| C16 | N17 | HN1A | 109.5° | 111.0° |
| HN17 | N17 | HN1A | 109.4° | 111.0° |
| N18 | C19 | C20 | 124.4° | 119.1° |
| N18 | C19 | H19 | 117.8° | 120.4° |
| C20 | C19 | H19 | 117.8° | 120.5° |
| C19 | C20 | C21 | 120.2° | 120.9° |
| C20 | C21 | O23 | 120.9° | 120.0° |
| C20 | C21 | N22 | 115.4° | 120.1° |
| O23 | C21 | N22 | 123.7° | 119.9° |
| C21 | N22 | HN22 | 120.0° | 120.0° |
| C21 | N22 | HN2A | 120.0° | 120.0° |
| HN22 | N22 | HN2A | 120.0° | 120.0° |
| C25 | C24 | H24 | 118.9° | 120.0° |
| C24 | C25 | H25 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | C25 | 178.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3 | 0.7° | 0.1° |
| C1 | C2 | C25 | C24 | 179.9° | 179.7° |
| C1 | C2 | C25 | H25 | 0.1° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 89.5° | 89.7° |
| H1 | C1 | C2 | C25 | 89.4° | 90.0° |
| H1A | C1 | C2 | C3 | 150.5° | 30.3° |
| H1A | C1 | C2 | C25 | 30.6° | 150.0° |
| H1B | C1 | C2 | C3 | 30.5° | 150.3° |
| H1B | C1 | C2 | C25 | 150.5° | 30.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C25 | C24 | 1.2° | 0.5° |
| C3 | C2 | C25 | H25 | 178.8° | 179.7° |
| C25 | C2 | C3 | C4 | 0.5° | 0.3° |
| C25 | C2 | C3 | H3 | 179.6° | 179.8° |
| C2 | C25 | C24 | C5 | 1.5° | 0.5° |
| C2 | C25 | C24 | H25 | 180.0° | 179.8° |
| C2 | C25 | C24 | H24 | 178.4° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 179.0° | 179.9° |
| C3 | C4 | C5 | C24 | 0.3° | 0.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | N6 | C24 | 178.6° | 179.9° |
| C4 | C5 | N6 | C7 | 163.7° | 148.0° |
| C4 | C5 | N6 | HN6 | 16.3° | 32.1° |
| C4 | C5 | C24 | C25 | 1.1° | 0.2° |
| C4 | C5 | C24 | H24 | 178.9° | 180.0° |
| H4 | C4 | C5 | N6 | 1.0° | 0.1° |
| H4 | C4 | C5 | C24 | 179.7° | 180.0° |
| C5 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C5 | N6 | C7 | C20 | 172.5° | 176.4° |
| C5 | N6 | C7 | N8 | 7.0° | 3.8° |
| N6 | C5 | C24 | C25 | 179.7° | 179.7° |
| N6 | C5 | C24 | H24 | 0.3° | 0.1° |
| C24 | C5 | N6 | C7 | 17.7° | 32.0° |
| C24 | C5 | N6 | HN6 | 162.3° | 148.0° |
| C5 | C24 | C25 | H24 | 180.0° | 179.8° |
| C5 | C24 | C25 | H25 | 178.5° | 179.7° |
| N6 | C7 | C20 | N8 | 179.5° | 179.7° |
| N6 | C7 | N8 | C9 | 179.2° | 180.0° |
| N6 | C7 | C20 | C19 | 179.2° | 179.8° |
| N6 | C7 | C20 | C21 | 0.0° | 0.0° |
| HN6 | N6 | C7 | C20 | 7.5° | 3.6° |
| HN6 | N6 | C7 | N8 | 173.0° | 176.1° |
| C20 | C7 | N8 | C9 | 0.3° | 0.2° |
| C7 | C20 | C19 | N18 | 0.1° | 0.5° |
| C7 | C20 | C19 | C21 | 179.2° | 179.8° |
| C7 | C20 | C19 | H19 | 179.9° | 179.7° |
| C7 | C20 | C21 | O23 | 15.7° | 6.3° |
| C7 | C20 | C21 | N22 | 166.9° | 173.7° |
| C7 | N8 | C9 | N18 | 0.0° | 0.1° |
| C7 | N8 | C9 | N10 | 179.9° | 180.0° |
| N8 | C7 | C20 | C19 | 0.3° | 0.5° |
| N8 | C7 | C20 | C21 | 179.5° | 179.7° |
| N8 | C9 | N18 | N10 | 179.9° | 179.9° |
| N8 | C9 | N10 | C11 | 10.6° | 180.0° |
| N8 | C9 | N10 | HN10 | 130.7° | 0.1° |
| N8 | C9 | N18 | C19 | 0.3° | 0.1° |
| N18 | C9 | N10 | C11 | 169.3° | 0.1° |
| N18 | C9 | N10 | HN10 | 49.3° | 180.0° |
| C9 | N18 | C19 | C20 | 0.3° | 0.2° |
| C9 | N18 | C19 | H19 | 179.7° | 180.0° |
| C9 | N10 | C11 | HN10 | 120.0° | 179.9° |
| C9 | N10 | C11 | C16 | 82.3° | 155.0° |
| C9 | N10 | C11 | C12 | 150.8° | 85.4° |
| C9 | N10 | C11 | H11 | 31.8° | 34.9° |
| N10 | C9 | N18 | C19 | 179.8° | 180.0° |
| N10 | C11 | C16 | C12 | 127.0° | 119.9° |
| N10 | C11 | C16 | H11 | 114.1° | 120.2° |
| N10 | C11 | C12 | H11 | 115.0° | 120.2° |
| N10 | C11 | C12 | C13 | 173.1° | 62.9° |
| N10 | C11 | C12 | H12 | 66.9° | 57.0° |
| N10 | C11 | C12 | H12A | 53.1° | 177.2° |
| N10 | C11 | C16 | C15 | 177.5° | 62.9° |
| N10 | C11 | C16 | N17 | 63.9° | 57.0° |
| N10 | C11 | C16 | H16 | 55.2° | 177.2° |
| HN10 | N10 | C11 | C16 | 37.8° | 25.0° |
| HN10 | N10 | C11 | C12 | 89.2° | 94.5° |
| HN10 | N10 | C11 | H11 | 151.8° | 145.2° |
| C16 | C11 | C12 | H11 | 115.0° | 119.9° |
| C16 | C11 | C12 | C13 | 56.9° | 57.0° |
| C16 | C11 | C12 | H12 | 63.1° | 176.9° |
| C16 | C11 | C12 | H12A | 176.9° | 63.0° |
| C11 | C16 | C15 | O14 | 57.9° | 57.6° |
| C11 | C16 | C15 | N17 | 122.1° | 119.9° |
| C11 | C16 | C15 | H16 | 118.8° | 119.9° |
| C11 | C16 | C15 | H15 | 177.9° | 62.4° |
| C11 | C16 | C15 | H15A | 62.1° | 177.6° |
| C11 | C16 | N17 | H16 | 118.9° | 120.1° |
| C11 | C16 | N17 | HN17 | 180.0° | 180.0° |
| C11 | C16 | N17 | HN1A | 60.0° | 56.0° |
| C11 | C12 | C13 | H12 | 120.0° | 119.9° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 120.5° | 120.2° |
| C11 | C12 | C13 | O14 | 60.0° | 57.6° |
| C11 | C12 | C13 | H13 | 179.9° | 62.4° |
| C11 | C12 | C13 | H13A | 59.9° | 177.6° |
| C12 | C11 | C16 | C15 | 55.5° | 57.0° |
| C12 | C11 | C16 | N17 | 63.1° | 176.9° |
| C12 | C11 | C16 | H16 | 177.8° | 62.9° |
| H11 | C11 | C12 | C13 | 58.1° | 176.9° |
| H11 | C11 | C12 | H12 | 178.1° | 63.2° |
| H11 | C11 | C12 | H12A | 61.9° | 56.9° |
| H11 | C11 | C16 | C15 | 63.4° | 177.0° |
| H11 | C11 | C16 | N17 | 178.0° | 63.1° |
| H11 | C11 | C16 | H16 | 58.9° | 57.0° |
| C13 | C12 | H12 | H12A | 120.5° | 120.1° |
| C12 | C13 | O14 | H13 | 120.0° | 119.9° |
| C12 | C13 | O14 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 120.6° | 120.0° |
| C12 | C13 | O14 | C15 | 66.5° | 61.2° |
| H12 | C12 | C13 | O14 | 59.9° | 177.5° |
| H12 | C12 | C13 | H13 | 60.1° | 57.5° |
| H12 | C12 | C13 | H13A | 179.9° | 62.5° |
| H12A | C12 | C13 | O14 | 180.0° | 62.4° |
| H12A | C12 | C13 | H13 | 60.0° | 177.7° |
| H12A | C12 | C13 | H13A | 60.0° | 57.6° |
| O14 | C13 | H13 | H13A | 120.5° | 120.1° |
| C13 | O14 | C15 | C16 | 65.5° | 61.2° |
| C13 | O14 | C15 | H15 | 174.5° | 58.8° |
| C13 | O14 | C15 | H15A | 54.5° | 178.9° |
| H13 | C13 | O14 | C15 | 173.4° | 58.7° |
| H13A | C13 | O14 | C15 | 53.5° | 178.9° |
| O14 | C15 | C16 | H15 | 120.0° | 120.1° |
| O14 | C15 | C16 | H15A | 120.0° | 119.9° |
| O14 | C15 | H15 | H15A | 120.4° | 120.0° |
| O14 | C15 | C16 | N17 | 64.2° | 177.5° |
| O14 | C15 | C16 | H16 | 176.7° | 62.2° |
| C16 | C15 | H15 | H15A | 120.4° | 120.0° |
| C15 | C16 | N17 | H16 | 122.3° | 120.2° |
| C15 | C16 | N17 | HN17 | 61.2° | 60.3° |
| C15 | C16 | N17 | HN1A | 178.8° | 175.7° |
| H15 | C15 | C16 | N17 | 55.8° | 57.5° |
| H15 | C15 | C16 | H16 | 63.3° | 177.7° |
| H15A | C15 | C16 | N17 | 175.8° | 62.6° |
| H15A | C15 | C16 | H16 | 56.7° | 57.7° |
| C16 | N17 | HN17 | HN1A | 120.0° | 123.9° |
| H16 | C16 | N17 | HN17 | 61.1° | 59.9° |
| H16 | C16 | N17 | HN1A | 58.9° | 64.1° |
| N18 | C19 | C20 | H19 | 180.0° | 179.8° |
| N18 | C19 | C20 | C21 | 179.2° | 179.7° |
| C19 | C20 | C21 | O23 | 163.5° | 173.5° |
| C19 | C20 | C21 | N22 | 14.0° | 6.5° |
| H19 | C19 | C20 | C21 | 0.8° | 0.1° |
| C20 | C21 | O23 | N22 | 177.3° | 180.0° |
| C20 | C21 | N22 | HN22 | 177.4° | 0.0° |
| C20 | C21 | N22 | HN2A | 2.6° | 180.0° |
| O23 | C21 | N22 | HN22 | 0.0° | 180.0° |
| O23 | C21 | N22 | HN2A | 180.0° | 0.0° |
| C21 | N22 | HN22 | HN2A | 180.0° | 179.9° |
| H24 | C24 | C25 | H25 | 1.5° | 0.1° |
