2SK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N5 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C5 | C1 | sing | 1.54Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | C8 | sing | 1.47Å | 1.47Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.55Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | S6 | sing | 1.81Å | 1.78Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| S6 | C7 | sing | 1.81Å | 1.80Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C5 | C4 | 110.6° | 110.5° |
| N5 | C5 | C1 | 112.5° | 110.7° |
| N5 | C5 | H5 | 105.0° | 110.4° |
| C5 | N5 | C8 | 121.4° | 106.7° |
| C5 | N5 | HN5 | 105.7° | 106.7° |
| C4 | C5 | C1 | 103.9° | 104.2° |
| C4 | C5 | H5 | 113.5° | 110.5° |
| C5 | C4 | O4 | 112.8° | 110.9° |
| C5 | C4 | C3 | 107.8° | 102.8° |
| C5 | C4 | H4 | 109.4° | 110.8° |
| C1 | C5 | H5 | 111.6° | 110.4° |
| C5 | C1 | C2 | 102.3° | 106.6° |
| C5 | C1 | S6 | 110.8° | 110.0° |
| C5 | C1 | H1 | 116.3° | 110.0° |
| C8 | N5 | HN5 | 105.6° | 106.7° |
| N5 | C8 | C9 | 116.3° | 109.5° |
| N5 | C8 | H81 | 107.2° | 109.4° |
| N5 | C8 | H82 | 105.7° | 109.5° |
| O4 | C4 | C3 | 112.2° | 110.8° |
| O4 | C4 | H4 | 104.7° | 110.7° |
| C4 | O4 | HO4 | 109.5° | 106.9° |
| C3 | C4 | H4 | 109.9° | 110.8° |
| C4 | C3 | O3 | 112.6° | 110.6° |
| C4 | C3 | C2 | 102.8° | 104.2° |
| C4 | C3 | H3 | 111.4° | 110.5° |
| O3 | C3 | C2 | 107.9° | 110.5° |
| O3 | C3 | H3 | 106.5° | 110.4° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C2 | C3 | H3 | 115.8° | 110.5° |
| C3 | C2 | O2 | 118.1° | 110.1° |
| C3 | C2 | C1 | 102.5° | 106.6° |
| C3 | C2 | H2 | 111.1° | 110.0° |
| O2 | C2 | C1 | 115.7° | 110.0° |
| O2 | C2 | H2 | 96.3° | 110.0° |
| C2 | O2 | HO2 | 109.5° | 106.8° |
| C1 | C2 | H2 | 113.7° | 110.0° |
| C2 | C1 | S6 | 117.3° | 110.0° |
| C2 | C1 | H1 | 109.7° | 110.1° |
| S6 | C1 | H1 | 101.1° | 110.1° |
| C1 | S6 | C7 | 114.2° | 100.0° |
| S6 | C7 | H71 | 109.5° | 109.5° |
| S6 | C7 | H72 | 109.5° | 109.5° |
| S6 | C7 | H73 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| C9 | C8 | H81 | 107.3° | 109.4° |
| C9 | C8 | H82 | 105.7° | 109.6° |
| C8 | C9 | C14 | 118.3° | 120.0° |
| C8 | C9 | C10 | 121.5° | 120.0° |
| H81 | C8 | H82 | 115.0° | 109.5° |
| C14 | C9 | C10 | 120.1° | 120.0° |
| C9 | C14 | C13 | 117.7° | 120.0° |
| C9 | C14 | H14 | 121.1° | 120.0° |
| C9 | C10 | C11 | 122.2° | 120.0° |
| C9 | C10 | H10 | 118.9° | 120.0° |
| C13 | C14 | H14 | 121.2° | 120.0° |
| C14 | C13 | C12 | 123.3° | 120.0° |
| C14 | C13 | H13 | 118.4° | 120.0° |
| C12 | C13 | H13 | 118.3° | 120.0° |
| C13 | C12 | C11 | 118.6° | 120.0° |
| C13 | C12 | H12 | 120.7° | 120.0° |
| C11 | C10 | H10 | 118.9° | 120.0° |
| C10 | C11 | C12 | 118.0° | 120.0° |
| C10 | C11 | H11 | 121.0° | 120.0° |
| C12 | C11 | H11 | 121.0° | 120.0° |
| C11 | C12 | H12 | 120.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C5 | C4 | C1 | 121.0° | 118.9° |
| N5 | C5 | C4 | H5 | 117.6° | 122.5° |
| N5 | C5 | C1 | H5 | 117.7° | 122.6° |
| C5 | N5 | C8 | HN5 | 120.0° | 113.8° |
| N5 | C5 | C4 | O4 | 7.3° | 38.4° |
| N5 | C5 | C4 | C3 | 131.8° | 156.8° |
| N5 | C5 | C4 | H4 | 108.8° | 84.9° |
| N5 | C5 | C1 | C2 | 154.3° | 142.3° |
| N5 | C5 | C1 | S6 | 79.8° | 98.4° |
| N5 | C5 | C1 | H1 | 34.8° | 23.0° |
| C5 | N5 | C8 | C9 | 89.5° | 180.0° |
| C5 | N5 | C8 | H81 | 30.5° | 60.0° |
| C5 | N5 | C8 | H82 | 153.6° | 59.9° |
| C4 | C5 | C1 | H5 | 122.6° | 118.7° |
| C4 | C5 | N5 | C8 | 179.9° | 86.5° |
| C4 | C5 | N5 | HN5 | 60.1° | 159.8° |
| C5 | C4 | O4 | C3 | 122.0° | 113.4° |
| C5 | C4 | O4 | H4 | 118.8° | 123.3° |
| C5 | C4 | C3 | H4 | 119.1° | 118.3° |
| C5 | C4 | O4 | HO4 | 83.6° | 174.9° |
| C5 | C4 | C3 | O3 | 98.8° | 156.6° |
| C5 | C4 | C3 | C2 | 17.1° | 37.9° |
| C5 | C4 | C3 | H3 | 141.6° | 80.8° |
| C4 | C5 | C1 | C2 | 34.7° | 23.6° |
| C4 | C5 | C1 | S6 | 160.5° | 142.8° |
| C4 | C5 | C1 | H1 | 84.9° | 95.7° |
| C1 | C5 | N5 | C8 | 64.4° | 158.7° |
| C1 | C5 | N5 | HN5 | 55.6° | 44.9° |
| C1 | C5 | C4 | O4 | 113.7° | 80.5° |
| C1 | C5 | C4 | C3 | 10.8° | 37.9° |
| C1 | C5 | C4 | H4 | 130.3° | 156.3° |
| C5 | C1 | C2 | C3 | 45.9° | 0.1° |
| C5 | C1 | C2 | O2 | 175.8° | 119.3° |
| C5 | C1 | C2 | S6 | 121.4° | 119.3° |
| C5 | C1 | C2 | H1 | 124.1° | 119.3° |
| C5 | C1 | C2 | H2 | 74.1° | 119.3° |
| C5 | C1 | S6 | H1 | 123.9° | 121.4° |
| C5 | C1 | S6 | C7 | 78.8° | 175.7° |
| H5 | C5 | N5 | C8 | 57.2° | 36.1° |
| H5 | C5 | N5 | HN5 | 177.2° | 77.7° |
| H5 | C5 | C4 | O4 | 124.9° | 160.9° |
| H5 | C5 | C4 | C3 | 110.6° | 80.7° |
| H5 | C5 | C4 | H4 | 8.9° | 37.6° |
| H5 | C5 | C1 | C2 | 87.9° | 95.1° |
| H5 | C5 | C1 | S6 | 37.9° | 24.2° |
| H5 | C5 | C1 | H1 | 152.5° | 145.6° |
| N5 | C8 | C9 | H81 | 120.0° | 119.9° |
| N5 | C8 | C9 | H82 | 116.8° | 120.1° |
| N5 | C8 | H81 | H82 | 117.2° | 120.0° |
| N5 | C8 | C9 | C14 | 85.9° | 90.0° |
| N5 | C8 | C9 | C10 | 94.0° | 90.3° |
| HN5 | N5 | C8 | C9 | 150.5° | 66.3° |
| HN5 | N5 | C8 | H81 | 89.5° | 173.8° |
| HN5 | N5 | C8 | H82 | 33.6° | 53.9° |
| O4 | C4 | C3 | H4 | 116.1° | 123.2° |
| O4 | C4 | C3 | O3 | 26.0° | 38.2° |
| O4 | C4 | C3 | C2 | 141.9° | 80.5° |
| O4 | C4 | C3 | H3 | 93.6° | 160.7° |
| C3 | C4 | O4 | HO4 | 38.4° | 61.4° |
| C4 | C3 | O3 | C2 | 112.7° | 114.8° |
| C4 | C3 | O3 | H3 | 122.4° | 122.6° |
| C4 | C3 | C2 | H3 | 121.6° | 118.7° |
| C4 | C3 | O3 | HO3 | 175.2° | 176.3° |
| C4 | C3 | C2 | O2 | 167.0° | 95.7° |
| C4 | C3 | C2 | C1 | 38.6° | 23.6° |
| C4 | C3 | C2 | H2 | 83.2° | 142.9° |
| H4 | C4 | O4 | HO4 | 157.6° | 61.8° |
| H4 | C4 | C3 | O3 | 142.1° | 85.0° |
| H4 | C4 | C3 | C2 | 102.1° | 156.3° |
| H4 | C4 | C3 | H3 | 22.5° | 37.6° |
| O3 | C3 | C2 | H3 | 119.2° | 122.5° |
| O3 | C3 | C2 | O2 | 47.9° | 23.1° |
| O3 | C3 | C2 | C1 | 80.5° | 142.4° |
| O3 | C3 | C2 | H2 | 157.7° | 98.3° |
| C2 | C3 | O3 | HO3 | 62.5° | 61.5° |
| C3 | C2 | O2 | C1 | 121.9° | 117.2° |
| C3 | C2 | O2 | H2 | 118.0° | 121.4° |
| C3 | C2 | C1 | H2 | 120.0° | 119.3° |
| C3 | C2 | O2 | HO2 | 98.2° | 62.9° |
| C3 | C2 | C1 | S6 | 167.4° | 119.2° |
| C3 | C2 | C1 | H1 | 78.2° | 119.3° |
| H3 | C3 | O3 | HO3 | 62.5° | 61.1° |
| H3 | C3 | C2 | O2 | 71.3° | 145.6° |
| H3 | C3 | C2 | C1 | 160.2° | 95.1° |
| H3 | C3 | C2 | H2 | 38.5° | 24.2° |
| O2 | C2 | C1 | H2 | 110.1° | 121.4° |
| O2 | C2 | C1 | S6 | 62.7° | 121.4° |
| O2 | C2 | C1 | H1 | 51.7° | 0.0° |
| C1 | C2 | O2 | HO2 | 139.9° | 179.9° |
| C2 | C1 | S6 | H1 | 119.1° | 121.4° |
| C2 | C1 | S6 | C7 | 38.1° | 67.2° |
| H2 | C2 | O2 | HO2 | 19.8° | 58.5° |
| H2 | C2 | C1 | S6 | 47.4° | 0.1° |
| H2 | C2 | C1 | H1 | 161.8° | 121.4° |
| C1 | S6 | C7 | H71 | 82.1° | 180.0° |
| C1 | S6 | C7 | H72 | 37.9° | 60.0° |
| C1 | S6 | C7 | H73 | 157.9° | 59.9° |
| H1 | C1 | S6 | C7 | 157.3° | 54.3° |
| S6 | C7 | H71 | H72 | 120.0° | 120.0° |
| S6 | C7 | H71 | H73 | 120.0° | 120.1° |
| S6 | C7 | H72 | H73 | 120.0° | 120.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| C9 | C8 | H81 | H82 | 117.2° | 120.1° |
| C8 | C9 | C14 | C10 | 179.9° | 179.7° |
| C8 | C9 | C14 | C13 | 179.7° | 180.0° |
| C8 | C9 | C14 | H14 | 0.4° | 0.1° |
| C8 | C9 | C10 | C11 | 179.2° | 179.8° |
| C8 | C9 | C10 | H10 | 0.8° | 0.3° |
| H81 | C8 | C9 | C14 | 34.1° | 29.9° |
| H81 | C8 | C9 | C10 | 146.0° | 149.8° |
| H82 | C8 | C9 | C14 | 157.3° | 149.9° |
| H82 | C8 | C9 | C10 | 22.9° | 29.7° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | H13 | 179.8° | 179.9° |
| C14 | C9 | C10 | C11 | 0.7° | 0.5° |
| C14 | C9 | C10 | H10 | 179.3° | 179.9° |
| C10 | C9 | C14 | C13 | 0.2° | 0.3° |
| C10 | C9 | C14 | H14 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.7° | 0.4° |
| C9 | C10 | C11 | H11 | 179.3° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | H12 | 179.8° | 179.9° |
| H14 | C14 | C13 | C12 | 179.8° | 180.0° |
| H14 | C14 | C13 | H13 | 0.2° | 0.1° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| H13 | C13 | C12 | C11 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.8° | 179.8° |
| H10 | C10 | C11 | C12 | 179.3° | 180.0° |
| H10 | C10 | C11 | H11 | 0.7° | 0.2° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
