OS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | trip | 1.17Å | 1.28Å | |
| C23 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | S5A | sing | 1.81Å | 1.76Å | |
| S5A | C5A | sing | 1.81Å | 1.78Å | |
| C5A | C4A | sing | 1.53Å | 1.53Å | |
| C4A | C3A | sing | 1.54Å | 1.52Å | |
| C4A | C1A | sing | 1.54Å | 1.53Å | |
| O3A | C3A | sing | 1.43Å | 1.44Å | |
| C3A | C2A | sing | 1.54Å | 1.50Å | |
| C1A | N1A | sing | 1.49Å | 1.49Å | |
| C2A | N1A | sing | 1.49Å | 1.49Å | |
| N1A | C10 | sing | 1.47Å | 1.47Å | |
| C2 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.34Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N6 | H1 | sing | 0.97Å | 1.00Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C2A | H9 | sing | 1.09Å | 1.10Å | |
| C2A | H10 | sing | 1.09Å | 1.10Å | |
| C3A | H11 | sing | 1.09Å | 1.10Å | |
| O3A | H12 | sing | 0.97Å | 0.95Å | |
| C1A | H13 | sing | 1.09Å | 1.10Å | |
| C1A | H14 | sing | 1.09Å | 1.10Å | |
| C4A | H15 | sing | 1.09Å | 1.10Å | |
| C5A | H16 | sing | 1.09Å | 1.10Å | |
| C5A | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 176.0° | 180.0° |
| C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C22 | C21 | 109.7° | 109.5° |
| C23 | C22 | H22 | 109.4° | 109.5° |
| C23 | C22 | H23 | 109.4° | 109.4° |
| C22 | C21 | C20 | 109.0° | 109.5° |
| C22 | C21 | H20 | 109.6° | 109.5° |
| C22 | C21 | H21 | 109.6° | 109.4° |
| C21 | C22 | H22 | 109.4° | 109.5° |
| C21 | C22 | H23 | 109.4° | 109.5° |
| C21 | C20 | S5A | 110.4° | 109.5° |
| C21 | C20 | H18 | 109.2° | 109.5° |
| C21 | C20 | H19 | 109.2° | 109.5° |
| C20 | C21 | H20 | 109.6° | 109.5° |
| C20 | C21 | H21 | 109.6° | 109.5° |
| C20 | S5A | C5A | 102.1° | 103.0° |
| S5A | C20 | H18 | 109.2° | 109.5° |
| S5A | C20 | H19 | 109.2° | 109.5° |
| S5A | C5A | C4A | 114.3° | 109.5° |
| S5A | C5A | H16 | 108.2° | 109.5° |
| S5A | C5A | H17 | 108.3° | 109.4° |
| C5A | C4A | C3A | 114.0° | 110.3° |
| C5A | C4A | C1A | 109.7° | 110.3° |
| C5A | C4A | H15 | 109.8° | 110.3° |
| C4A | C5A | H16 | 108.2° | 109.5° |
| C4A | C5A | H17 | 108.3° | 109.4° |
| C3A | C4A | C1A | 103.6° | 105.1° |
| C4A | C3A | O3A | 111.8° | 110.4° |
| C4A | C3A | C2A | 103.1° | 105.0° |
| C4A | C3A | H11 | 110.0° | 110.3° |
| C3A | C4A | H15 | 109.9° | 110.3° |
| C4A | C1A | N1A | 104.9° | 104.6° |
| C4A | C1A | H13 | 110.6° | 110.4° |
| C4A | C1A | H14 | 110.6° | 110.5° |
| C1A | C4A | H15 | 109.8° | 110.4° |
| O3A | C3A | C2A | 110.1° | 110.3° |
| O3A | C3A | H11 | 111.2° | 110.3° |
| C3A | O3A | H12 | 109.5° | 114.0° |
| C3A | C2A | N1A | 100.7° | 104.6° |
| C3A | C2A | H9 | 111.6° | 110.4° |
| C3A | C2A | H10 | 111.6° | 110.5° |
| C2A | C3A | H11 | 110.3° | 110.3° |
| C1A | N1A | C2A | 108.0° | 104.2° |
| C1A | N1A | C10 | 114.2° | 111.0° |
| N1A | C1A | H13 | 110.6° | 110.4° |
| N1A | C1A | H14 | 110.6° | 110.4° |
| C2A | N1A | C10 | 114.3° | 111.0° |
| N1A | C2A | H9 | 111.6° | 110.4° |
| N1A | C2A | H10 | 111.6° | 110.4° |
| N1A | C10 | C9 | 121.4° | 109.5° |
| N1A | C10 | H6 | 106.4° | 109.4° |
| N1A | C10 | H7 | 106.4° | 109.5° |
| N3 | C2 | N1 | 122.4° | 122.4° |
| C2 | N3 | C4 | 118.4° | 120.4° |
| N3 | C2 | H3 | 118.8° | 118.8° |
| C2 | N1 | C6 | 122.2° | 121.3° |
| N1 | C2 | H3 | 118.8° | 118.8° |
| N3 | C4 | C9 | 130.2° | 134.9° |
| N3 | C4 | C5 | 123.4° | 119.2° |
| N1 | C6 | C5 | 118.9° | 118.6° |
| N1 | C6 | N6 | 123.4° | 120.7° |
| C9 | C4 | C5 | 106.4° | 105.9° |
| C4 | C9 | C10 | 129.3° | 126.4° |
| C4 | C9 | C8 | 104.2° | 107.1° |
| C4 | C5 | C6 | 114.6° | 118.1° |
| C4 | C5 | N7 | 109.1° | 107.3° |
| C5 | C6 | N6 | 117.7° | 120.7° |
| C6 | C5 | N7 | 136.4° | 134.6° |
| C6 | N6 | H1 | 109.5° | 120.0° |
| C6 | N6 | H2 | 109.4° | 120.0° |
| C10 | C9 | C8 | 126.4° | 126.5° |
| C9 | C10 | H6 | 106.4° | 109.4° |
| C9 | C10 | H7 | 106.4° | 109.5° |
| C9 | C8 | N7 | 111.9° | 109.8° |
| C9 | C8 | H5 | 124.0° | 125.1° |
| C5 | N7 | C8 | 108.4° | 109.8° |
| C5 | N7 | H4 | 125.8° | 125.1° |
| C8 | N7 | H4 | 125.8° | 125.1° |
| N7 | C8 | H5 | 124.1° | 125.1° |
| H1 | N6 | H2 | 109.5° | 120.0° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C2A | H10 | 109.4° | 110.3° |
| H13 | C1A | H14 | 109.5° | 110.3° |
| H16 | C5A | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | C21 | 53.1° | 45.2° |
| C24 | C23 | C22 | H22 | 173.1° | 74.9° |
| C24 | C23 | C22 | H23 | 67.0° | 165.2° |
| C23 | C22 | C21 | H22 | 120.1° | 120.1° |
| C23 | C22 | C21 | H23 | 120.0° | 119.9° |
| C23 | C22 | C21 | C20 | 74.3° | 180.0° |
| C23 | C22 | C21 | H20 | 165.8° | 60.0° |
| C23 | C22 | C21 | H21 | 45.6° | 60.1° |
| C23 | C22 | H22 | H23 | 119.9° | 119.9° |
| C22 | C23 | C24 | H24 | 179.1° | 135.1° |
| C22 | C21 | C20 | H20 | 119.9° | 120.0° |
| C22 | C21 | C20 | H21 | 119.9° | 120.0° |
| C22 | C21 | C20 | S5A | 166.8° | 180.0° |
| C22 | C21 | C20 | H18 | 73.1° | 60.0° |
| C22 | C21 | C20 | H19 | 46.6° | 60.0° |
| C22 | C21 | H20 | H21 | 120.2° | 120.0° |
| C21 | C22 | H22 | H23 | 119.8° | 120.0° |
| C21 | C20 | S5A | H18 | 120.1° | 120.0° |
| C21 | C20 | S5A | H19 | 120.1° | 120.0° |
| C21 | C20 | S5A | C5A | 167.1° | 180.0° |
| C21 | C20 | H18 | H19 | 119.6° | 120.0° |
| C20 | C21 | H20 | H21 | 120.2° | 120.0° |
| C20 | C21 | C22 | H22 | 45.8° | 59.9° |
| C20 | C21 | C22 | H23 | 165.7° | 60.0° |
| C20 | S5A | C5A | C4A | 82.2° | 180.0° |
| C20 | S5A | C5A | H16 | 38.4° | 60.0° |
| C20 | S5A | C5A | H17 | 157.0° | 60.0° |
| S5A | C20 | H18 | H19 | 119.6° | 120.0° |
| S5A | C20 | C21 | H20 | 46.8° | 60.0° |
| S5A | C20 | C21 | H21 | 73.3° | 60.0° |
| S5A | C5A | C4A | H16 | 120.7° | 120.0° |
| S5A | C5A | C4A | H17 | 120.7° | 119.9° |
| S5A | C5A | C4A | C3A | 72.3° | 175.0° |
| S5A | C5A | C4A | C1A | 172.2° | 69.3° |
| S5A | C5A | C4A | H15 | 51.5° | 52.9° |
| S5A | C5A | H16 | H17 | 117.8° | 119.9° |
| C5A | S5A | C20 | H18 | 72.8° | 60.0° |
| C5A | S5A | C20 | H19 | 46.9° | 60.0° |
| C5A | C4A | C3A | C1A | 119.1° | 118.9° |
| C5A | C4A | C3A | H15 | 123.7° | 122.1° |
| C5A | C4A | C1A | H15 | 120.7° | 122.2° |
| C5A | C4A | C3A | O3A | 159.2° | 122.1° |
| C5A | C4A | C3A | C2A | 82.5° | 118.9° |
| C5A | C4A | C1A | N1A | 107.8° | 142.7° |
| C5A | C4A | C3A | H11 | 35.1° | 0.0° |
| C5A | C4A | C1A | H13 | 132.9° | 24.0° |
| C5A | C4A | C1A | H14 | 11.5° | 98.4° |
| C4A | C5A | H16 | H17 | 117.8° | 120.0° |
| C3A | C4A | C1A | H15 | 117.3° | 118.9° |
| C4A | C3A | O3A | C2A | 114.0° | 115.6° |
| C4A | C3A | O3A | H11 | 123.4° | 122.2° |
| C4A | C3A | C2A | H11 | 117.5° | 118.9° |
| C3A | C4A | C1A | N1A | 14.2° | 23.8° |
| C4A | C3A | C2A | N1A | 44.3° | 23.8° |
| C4A | C3A | C2A | H9 | 74.3° | 142.7° |
| C4A | C3A | C2A | H10 | 162.9° | 95.0° |
| C4A | C3A | O3A | H12 | 180.0° | 177.1° |
| C3A | C4A | C1A | H13 | 105.1° | 94.9° |
| C3A | C4A | C1A | H14 | 133.5° | 142.7° |
| C3A | C4A | C5A | H16 | 167.0° | 55.0° |
| C3A | C4A | C5A | H17 | 48.4° | 65.1° |
| C1A | C4A | C3A | O3A | 81.8° | 118.9° |
| C1A | C4A | C3A | C2A | 36.5° | 0.0° |
| C4A | C1A | N1A | H13 | 119.3° | 118.8° |
| C4A | C1A | N1A | H14 | 119.3° | 118.9° |
| C4A | C1A | N1A | C2A | 13.6° | 39.4° |
| C4A | C1A | N1A | C10 | 142.0° | 159.1° |
| C1A | C4A | C3A | H11 | 154.2° | 118.9° |
| C4A | C1A | H13 | H14 | 122.1° | 122.5° |
| C1A | C4A | C5A | H16 | 51.5° | 170.6° |
| C1A | C4A | C5A | H17 | 67.1° | 50.6° |
| O3A | C3A | C2A | H11 | 123.1° | 122.2° |
| O3A | C3A | C2A | N1A | 75.1° | 95.1° |
| O3A | C3A | C2A | H9 | 166.3° | 23.7° |
| O3A | C3A | C2A | H10 | 43.5° | 146.1° |
| O3A | C3A | C4A | H15 | 35.5° | 0.0° |
| C3A | C2A | N1A | C1A | 36.1° | 39.4° |
| C3A | C2A | N1A | H9 | 118.6° | 118.8° |
| C3A | C2A | N1A | H10 | 118.6° | 118.9° |
| C3A | C2A | N1A | C10 | 164.4° | 159.1° |
| C3A | C2A | H9 | H10 | 124.1° | 122.5° |
| C2A | C3A | O3A | H12 | 66.0° | 61.5° |
| C2A | C3A | C4A | H15 | 153.7° | 119.0° |
| C1A | N1A | C2A | C10 | 128.3° | 119.6° |
| C1A | N1A | C10 | C9 | 50.1° | 174.7° |
| C1A | N1A | C10 | H6 | 171.7° | 65.3° |
| C1A | N1A | C10 | H7 | 71.6° | 54.7° |
| C1A | N1A | C2A | H9 | 82.4° | 158.3° |
| C1A | N1A | C2A | H10 | 154.7° | 79.5° |
| N1A | C1A | H13 | H14 | 122.1° | 122.3° |
| N1A | C1A | C4A | H15 | 131.5° | 95.1° |
| C2A | N1A | C10 | C9 | 75.0° | 69.8° |
| C2A | N1A | C10 | H6 | 46.7° | 50.1° |
| C2A | N1A | C10 | H7 | 163.4° | 170.1° |
| N1A | C2A | H9 | H10 | 124.1° | 122.3° |
| N1A | C2A | C3A | H11 | 161.8° | 142.7° |
| C2A | N1A | C1A | H13 | 132.9° | 79.3° |
| C2A | N1A | C1A | H14 | 105.7° | 158.4° |
| N1A | C10 | C9 | C4 | 77.6° | 80.1° |
| N1A | C10 | C9 | H6 | 121.7° | 120.0° |
| N1A | C10 | C9 | H7 | 121.7° | 120.0° |
| N1A | C10 | C9 | C8 | 106.5° | 99.9° |
| N1A | C10 | H6 | H7 | 114.6° | 120.0° |
| C10 | N1A | C2A | H9 | 45.8° | 82.1° |
| C10 | N1A | C2A | H10 | 77.0° | 40.2° |
| C10 | N1A | C1A | H13 | 98.7° | 40.3° |
| C10 | N1A | C1A | H14 | 22.7° | 82.0° |
| N3 | C2 | N1 | H3 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 2.7° | 0.0° |
| C2 | N3 | C4 | C9 | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.0° |
| N1 | C2 | N3 | C4 | 1.6° | 0.0° |
| C2 | N1 | C6 | C5 | 2.6° | 0.0° |
| C2 | N1 | C6 | N6 | 178.7° | 179.7° |
| N3 | C4 | C9 | C5 | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.1° |
| N3 | C4 | C9 | C10 | 3.5° | 0.0° |
| N3 | C4 | C9 | C8 | 179.8° | 179.9° |
| N3 | C4 | C5 | N7 | 179.0° | 179.8° |
| C4 | N3 | C2 | H3 | 178.4° | 179.9° |
| N1 | C6 | C5 | C4 | 1.5° | 0.1° |
| N1 | C6 | C5 | N6 | 178.8° | 179.7° |
| N1 | C6 | C5 | N7 | 177.8° | 179.8° |
| N1 | C6 | N6 | H1 | 0.0° | 179.7° |
| N1 | C6 | N6 | H2 | 120.0° | 0.0° |
| C6 | N1 | C2 | H3 | 177.3° | 179.9° |
| C9 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C9 | C10 | C8 | 175.9° | 179.9° |
| C9 | C4 | C5 | N7 | 0.4° | 0.2° |
| C4 | C9 | C8 | N7 | 1.3° | 0.1° |
| C4 | C9 | C8 | H5 | 178.7° | 179.9° |
| C4 | C9 | C10 | H6 | 44.1° | 160.0° |
| C4 | C9 | C10 | H7 | 160.8° | 40.0° |
| C4 | C5 | C6 | N7 | 179.3° | 179.8° |
| C4 | C5 | C6 | N6 | 179.7° | 179.8° |
| C5 | C4 | C9 | C10 | 177.2° | 180.0° |
| C5 | C4 | C9 | C8 | 0.5° | 0.1° |
| C4 | C5 | N7 | C8 | 1.2° | 0.2° |
| C4 | C5 | N7 | H4 | 178.9° | 179.7° |
| C6 | C5 | N7 | C8 | 179.5° | 180.0° |
| C5 | C6 | N6 | H1 | 178.8° | 0.0° |
| C5 | C6 | N6 | H2 | 61.2° | 179.7° |
| C6 | C5 | N7 | H4 | 0.5° | 0.1° |
| N6 | C6 | C5 | N7 | 1.0° | 0.1° |
| C6 | N6 | H1 | H2 | 120.0° | 179.8° |
| C10 | C9 | C8 | N7 | 178.1° | 179.9° |
| C10 | C9 | C8 | H5 | 1.9° | 0.1° |
| C9 | C10 | H6 | H7 | 114.6° | 120.0° |
| C9 | C8 | N7 | C5 | 1.6° | 0.2° |
| C9 | C8 | N7 | H5 | 180.0° | 179.8° |
| C9 | C8 | N7 | H4 | 178.4° | 179.7° |
| C8 | C9 | C10 | H6 | 131.8° | 20.1° |
| C8 | C9 | C10 | H7 | 15.2° | 140.1° |
| C5 | N7 | C8 | H4 | 180.0° | 179.9° |
| C5 | N7 | C8 | H5 | 178.4° | 180.0° |
| H4 | N7 | C8 | H5 | 1.6° | 0.1° |
| H9 | C2A | C3A | H11 | 43.2° | 98.5° |
| H10 | C2A | C3A | H11 | 79.6° | 23.9° |
| H11 | C3A | O3A | H12 | 56.6° | 60.7° |
| H11 | C3A | C4A | H15 | 88.6° | 122.1° |
| H13 | C1A | C4A | H15 | 12.3° | 146.2° |
| H14 | C1A | C4A | H15 | 109.2° | 23.8° |
| H15 | C4A | C5A | H16 | 69.2° | 67.1° |
| H15 | C4A | C5A | H17 | 172.2° | 172.8° |
| H18 | C20 | C21 | H20 | 167.0° | 180.0° |
| H18 | C20 | C21 | H21 | 46.8° | 60.0° |
| H19 | C20 | C21 | H20 | 73.3° | 60.0° |
| H19 | C20 | C21 | H21 | 166.6° | 180.0° |
| H20 | C21 | C22 | H22 | 74.1° | 180.0° |
| H20 | C21 | C22 | H23 | 45.8° | 60.0° |
| H21 | C21 | C22 | H22 | 165.7° | 60.0° |
| H21 | C21 | C22 | H23 | 74.4° | 180.0° |
