BSO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O11 | sing | 1.34Å | 1.25Å | |
| C11 | O12 | doub | 1.21Å | 1.24Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C7 | C2 | sing | 1.53Å | 1.55Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C2 | S1 | sing | 1.84Å | 1.80Å | |
| C2 | C4 | sing | 1.54Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| S1 | C6 | sing | 1.83Å | 1.82Å | |
| S1 | O10 | doub | 1.42Å | 1.50Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.34Å | 1.34Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | O3 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.34Å | 1.34Å | |
| N2 | C4 | sing | 1.47Å | 1.49Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C11 | O12 | 124.0° | 120.0° |
| O11 | C11 | C10 | 119.7° | 120.0° |
| C11 | O11 | H11 | 109.5° | 120.0° |
| O12 | C11 | C10 | 116.3° | 120.0° |
| C11 | C10 | C9 | 116.3° | 109.5° |
| C11 | C10 | H101 | 105.7° | 109.5° |
| C11 | C10 | H102 | 107.3° | 109.5° |
| C9 | C10 | H101 | 105.7° | 109.5° |
| C9 | C10 | H102 | 107.3° | 109.5° |
| C10 | C9 | C8 | 109.0° | 109.5° |
| C10 | C9 | H9C1 | 109.8° | 109.4° |
| C10 | C9 | H9C2 | 109.7° | 109.5° |
| H101 | C10 | H102 | 115.0° | 109.4° |
| C8 | C9 | H9C1 | 109.8° | 109.5° |
| C8 | C9 | H9C2 | 109.6° | 109.5° |
| C9 | C8 | C7 | 109.7° | 109.5° |
| C9 | C8 | H8C1 | 109.3° | 109.4° |
| C9 | C8 | H8C2 | 109.4° | 109.5° |
| H9C1 | C9 | H9C2 | 109.0° | 109.4° |
| C7 | C8 | H8C1 | 109.3° | 109.5° |
| C7 | C8 | H8C2 | 109.4° | 109.5° |
| C8 | C7 | C2 | 109.1° | 109.5° |
| C8 | C7 | H7C1 | 109.7° | 109.5° |
| C8 | C7 | H7C2 | 109.6° | 109.5° |
| H8C1 | C8 | H8C2 | 109.7° | 109.4° |
| C2 | C7 | H7C1 | 109.7° | 109.5° |
| C2 | C7 | H7C2 | 109.6° | 109.4° |
| C7 | C2 | S1 | 114.7° | 111.1° |
| C7 | C2 | C4 | 115.1° | 111.0° |
| C7 | C2 | H2 | 99.7° | 110.9° |
| H7C1 | C7 | H7C2 | 109.2° | 109.4° |
| S1 | C2 | C4 | 102.8° | 101.5° |
| S1 | C2 | H2 | 112.7° | 111.0° |
| C2 | S1 | C6 | 93.1° | 97.5° |
| C2 | S1 | O10 | 104.7° | 109.8° |
| C4 | C2 | H2 | 112.2° | 111.0° |
| C2 | C4 | C5 | 109.6° | 113.7° |
| C2 | C4 | N2 | 113.5° | 109.1° |
| C2 | C4 | H4 | 104.9° | 110.0° |
| C6 | S1 | O10 | 107.6° | 109.5° |
| S1 | C6 | C5 | 104.9° | 101.8° |
| S1 | C6 | H6C1 | 112.0° | 110.3° |
| S1 | C6 | H6C2 | 111.0° | 111.4° |
| C5 | C6 | H6C1 | 112.0° | 111.0° |
| C5 | C6 | H6C2 | 111.0° | 111.1° |
| C6 | C5 | N1 | 108.8° | 109.0° |
| C6 | C5 | C4 | 110.0° | 113.4° |
| C6 | C5 | H5 | 107.8° | 110.1° |
| H6C1 | C6 | H6C2 | 106.0° | 110.9° |
| N1 | C5 | C4 | 103.3° | 104.5° |
| N1 | C5 | H5 | 114.0° | 110.0° |
| C5 | N1 | C3 | 110.4° | 108.9° |
| C5 | N1 | H1 | 124.8° | 125.6° |
| C4 | C5 | H5 | 112.9° | 109.7° |
| C5 | C4 | N2 | 103.1° | 103.7° |
| C5 | C4 | H4 | 114.9° | 110.0° |
| C3 | N1 | H1 | 124.8° | 125.5° |
| N1 | C3 | O3 | 121.4° | 123.1° |
| N1 | C3 | N2 | 114.0° | 113.8° |
| O3 | C3 | N2 | 124.6° | 123.1° |
| C3 | N2 | C4 | 109.2° | 109.1° |
| C3 | N2 | HA | 125.4° | 125.5° |
| C4 | N2 | HA | 125.4° | 125.5° |
| N2 | C4 | H4 | 111.1° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C11 | O12 | C10 | 178.8° | 180.0° |
| O11 | C11 | C10 | C9 | 30.8° | 180.0° |
| O11 | C11 | C10 | H101 | 147.7° | 60.0° |
| O11 | C11 | C10 | H102 | 89.2° | 60.0° |
| O12 | C11 | O11 | H11 | 0.0° | 0.0° |
| O12 | C11 | C10 | C9 | 150.3° | 0.0° |
| O12 | C11 | C10 | H101 | 33.5° | 120.0° |
| O12 | C11 | C10 | H102 | 89.7° | 120.0° |
| C10 | C11 | O11 | H11 | 178.8° | 180.0° |
| C11 | C10 | C9 | H101 | 116.9° | 120.0° |
| C11 | C10 | C9 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 118.1° | 120.0° |
| C11 | C10 | C9 | C8 | 74.2° | 180.0° |
| C11 | C10 | C9 | H9C1 | 165.6° | 59.9° |
| C11 | C10 | C9 | H9C2 | 45.8° | 60.0° |
| C9 | C10 | H101 | H102 | 118.1° | 120.0° |
| C10 | C9 | C8 | H9C1 | 120.2° | 120.0° |
| C10 | C9 | C8 | H9C2 | 120.0° | 120.0° |
| C10 | C9 | H9C1 | H9C2 | 120.1° | 119.9° |
| C10 | C9 | C8 | C7 | 171.2° | 180.0° |
| C10 | C9 | C8 | H8C1 | 51.3° | 60.0° |
| C10 | C9 | C8 | H8C2 | 68.8° | 60.0° |
| H101 | C10 | C9 | C8 | 42.7° | 60.0° |
| H101 | C10 | C9 | H9C1 | 77.5° | 179.9° |
| H101 | C10 | C9 | H9C2 | 162.7° | 60.0° |
| H102 | C10 | C9 | C8 | 165.8° | 60.0° |
| H102 | C10 | C9 | H9C1 | 45.6° | 60.1° |
| H102 | C10 | C9 | H9C2 | 74.2° | 180.0° |
| C8 | C9 | H9C1 | H9C2 | 120.1° | 120.0° |
| C9 | C8 | C7 | H8C1 | 119.9° | 120.0° |
| C9 | C8 | C7 | H8C2 | 120.0° | 120.0° |
| C9 | C8 | H8C1 | H8C2 | 119.9° | 120.0° |
| C9 | C8 | C7 | C2 | 178.7° | 180.0° |
| C9 | C8 | C7 | H7C1 | 61.2° | 60.0° |
| C9 | C8 | C7 | H7C2 | 58.7° | 60.0° |
| H9C1 | C9 | C8 | C7 | 68.6° | 60.0° |
| H9C1 | C9 | C8 | H8C1 | 171.5° | 180.0° |
| H9C1 | C9 | C8 | H8C2 | 51.4° | 60.0° |
| H9C2 | C9 | C8 | C7 | 51.1° | 60.0° |
| H9C2 | C9 | C8 | H8C1 | 68.8° | 60.0° |
| H9C2 | C9 | C8 | H8C2 | 171.1° | 180.0° |
| C7 | C8 | H8C1 | H8C2 | 120.0° | 120.0° |
| C8 | C7 | C2 | H7C1 | 120.1° | 120.1° |
| C8 | C7 | C2 | H7C2 | 120.0° | 120.0° |
| C8 | C7 | H7C1 | H7C2 | 120.1° | 120.0° |
| C8 | C7 | C2 | S1 | 68.8° | 69.6° |
| C8 | C7 | C2 | C4 | 172.1° | 178.3° |
| C8 | C7 | C2 | H2 | 51.8° | 54.3° |
| H8C1 | C8 | C7 | C2 | 58.8° | 60.0° |
| H8C1 | C8 | C7 | H7C1 | 179.0° | 180.0° |
| H8C1 | C8 | C7 | H7C2 | 61.2° | 60.0° |
| H8C2 | C8 | C7 | C2 | 61.3° | 60.0° |
| H8C2 | C8 | C7 | H7C1 | 58.8° | 60.1° |
| H8C2 | C8 | C7 | H7C2 | 178.7° | 180.0° |
| C2 | C7 | H7C1 | H7C2 | 120.1° | 119.9° |
| C7 | C2 | S1 | C4 | 125.8° | 118.1° |
| C7 | C2 | S1 | H2 | 113.2° | 123.8° |
| C7 | C2 | C4 | H2 | 113.2° | 123.8° |
| C7 | C2 | S1 | C6 | 166.8° | 149.4° |
| C7 | C2 | S1 | O10 | 84.1° | 96.7° |
| C7 | C2 | C4 | C5 | 158.2° | 140.0° |
| C7 | C2 | C4 | N2 | 43.5° | 24.8° |
| C7 | C2 | C4 | H4 | 77.9° | 96.1° |
| H7C1 | C7 | C2 | S1 | 51.3° | 170.3° |
| H7C1 | C7 | C2 | C4 | 67.8° | 58.2° |
| H7C1 | C7 | C2 | H2 | 171.9° | 65.7° |
| H7C2 | C7 | C2 | S1 | 171.1° | 50.4° |
| H7C2 | C7 | C2 | C4 | 52.1° | 61.8° |
| H7C2 | C7 | C2 | H2 | 68.2° | 174.3° |
| S1 | C2 | C4 | H2 | 121.3° | 118.0° |
| C2 | S1 | C6 | O10 | 106.5° | 114.1° |
| C2 | S1 | C6 | C5 | 38.0° | 31.4° |
| C2 | S1 | C6 | H6C1 | 83.7° | 86.5° |
| C2 | S1 | C6 | H6C2 | 158.0° | 149.9° |
| S1 | C2 | C4 | C5 | 32.7° | 21.9° |
| S1 | C2 | C4 | N2 | 82.0° | 93.3° |
| S1 | C2 | C4 | H4 | 156.6° | 145.8° |
| C4 | C2 | S1 | C6 | 41.0° | 31.3° |
| C4 | C2 | S1 | O10 | 150.1° | 145.2° |
| C2 | C4 | C5 | C6 | 6.5° | 0.0° |
| C2 | C4 | C5 | N1 | 122.5° | 118.6° |
| C2 | C4 | C5 | N2 | 121.1° | 118.3° |
| C2 | C4 | C5 | H4 | 117.8° | 123.9° |
| C2 | C4 | C5 | H5 | 113.9° | 123.5° |
| C2 | C4 | N2 | C3 | 119.4° | 121.6° |
| C2 | C4 | N2 | H4 | 117.9° | 120.9° |
| C2 | C4 | N2 | HA | 60.5° | 58.4° |
| H2 | C2 | S1 | C6 | 80.1° | 86.7° |
| H2 | C2 | S1 | O10 | 29.1° | 27.2° |
| H2 | C2 | C4 | C5 | 88.7° | 96.1° |
| H2 | C2 | C4 | N2 | 156.7° | 148.7° |
| H2 | C2 | C4 | H4 | 35.2° | 27.8° |
| S1 | C6 | C5 | H6C1 | 121.7° | 117.5° |
| S1 | C6 | C5 | H6C2 | 120.0° | 118.6° |
| S1 | C6 | H6C1 | H6C2 | 121.2° | 123.9° |
| S1 | C6 | C5 | N1 | 89.8° | 93.9° |
| S1 | C6 | C5 | C4 | 22.7° | 22.1° |
| S1 | C6 | C5 | H5 | 146.2° | 145.4° |
| O10 | S1 | C6 | C5 | 144.5° | 145.5° |
| O10 | S1 | C6 | H6C1 | 22.8° | 27.6° |
| O10 | S1 | C6 | H6C2 | 95.5° | 96.0° |
| C5 | C6 | H6C1 | H6C2 | 121.2° | 124.0° |
| C6 | C5 | N1 | C4 | 116.8° | 121.6° |
| C6 | C5 | N1 | H5 | 120.3° | 120.8° |
| C6 | C5 | C4 | H5 | 120.4° | 123.5° |
| C6 | C5 | N1 | C3 | 115.5° | 121.3° |
| C6 | C5 | N1 | H1 | 64.5° | 58.6° |
| C6 | C5 | C4 | N2 | 114.7° | 118.3° |
| C6 | C5 | C4 | H4 | 124.2° | 123.9° |
| H6C1 | C6 | C5 | N1 | 148.5° | 148.7° |
| H6C1 | C6 | C5 | C4 | 99.0° | 95.4° |
| H6C1 | C6 | C5 | H5 | 24.5° | 27.9° |
| H6C2 | C6 | C5 | N1 | 30.3° | 24.8° |
| H6C2 | C6 | C5 | C4 | 142.8° | 140.7° |
| H6C2 | C6 | C5 | H5 | 93.8° | 96.0° |
| N1 | C5 | C4 | H5 | 123.6° | 117.9° |
| C5 | N1 | C3 | H1 | 180.0° | 179.8° |
| C5 | N1 | C3 | O3 | 178.2° | 179.8° |
| C5 | N1 | C3 | N2 | 0.8° | 0.2° |
| N1 | C5 | C4 | N2 | 1.3° | 0.3° |
| N1 | C5 | C4 | H4 | 119.8° | 117.5° |
| C4 | C5 | N1 | C3 | 1.3° | 0.3° |
| C4 | C5 | N1 | H1 | 178.7° | 179.9° |
| C5 | C4 | N2 | C3 | 1.0° | 0.2° |
| C5 | C4 | N2 | H4 | 123.7° | 117.7° |
| C5 | C4 | N2 | HA | 179.0° | 179.8° |
| H5 | C5 | N1 | C3 | 124.2° | 117.9° |
| H5 | C5 | N1 | H1 | 55.8° | 62.2° |
| H5 | C5 | C4 | N2 | 124.9° | 118.2° |
| H5 | C5 | C4 | H4 | 3.8° | 0.4° |
| N1 | C3 | O3 | N2 | 177.1° | 180.0° |
| N1 | C3 | N2 | C4 | 0.2° | 0.0° |
| N1 | C3 | N2 | HA | 179.8° | 180.0° |
| H1 | N1 | C3 | O3 | 1.8° | 0.0° |
| H1 | N1 | C3 | N2 | 179.2° | 180.0° |
| O3 | C3 | N2 | C4 | 177.1° | 180.0° |
| O3 | C3 | N2 | HA | 2.9° | 0.0° |
| C3 | N2 | C4 | HA | 180.0° | 180.0° |
| C3 | N2 | C4 | H4 | 122.7° | 117.5° |
| HA | N2 | C4 | H4 | 57.3° | 62.5° |
