B19
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | O3 | sing | 1.44Å | 1.44Å | |
| C10 | O4 | sing | 1.44Å | 1.42Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| O3 | C2 | sing | 1.43Å | 1.42Å | |
| O4 | C3 | sing | 1.45Å | 1.43Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | O5 | sing | 1.45Å | 1.44Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O5 | C7 | sing | 1.44Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | O6 | sing | 1.44Å | 1.45Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| O6 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.52Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O2 | sing | 1.42Å | 1.46Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O2 | C2 | sing | 1.41Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.46Å | 1.46Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| S1 | O7 | doub | 1.42Å | 1.50Å | |
| S1 | O8 | doub | 1.42Å | 1.50Å | |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C11 | C10 | C12 | 111.4° | 109.7° |
| C11 | C10 | O3 | 111.0° | 109.6° |
| C11 | C10 | O4 | 108.3° | 109.7° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| C12 | C10 | O3 | 108.5° | 109.7° |
| C12 | C10 | O4 | 109.4° | 109.6° |
| C10 | C12 | H121 | 109.5° | 109.5° |
| C10 | C12 | H122 | 109.5° | 109.5° |
| C10 | C12 | H123 | 109.5° | 109.5° |
| O3 | C10 | O4 | 108.2° | 108.6° |
| C10 | O3 | C2 | 108.4° | 106.3° |
| C10 | O4 | C3 | 108.4° | 103.9° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| O3 | C2 | C3 | 106.2° | 103.5° |
| O3 | C2 | O2 | 110.5° | 113.9° |
| O3 | C2 | C1 | 106.2° | 108.6° |
| O4 | C3 | C4 | 104.0° | 106.3° |
| O4 | C3 | C2 | 103.8° | 100.5° |
| O4 | C3 | H3 | 118.7° | 112.7° |
| C4 | C3 | C2 | 115.8° | 111.8° |
| C4 | C3 | H3 | 107.4° | 113.1° |
| C3 | C4 | O5 | 112.9° | 106.9° |
| C3 | C4 | C5 | 112.1° | 111.1° |
| C3 | C4 | H4 | 103.3° | 112.2° |
| C2 | C3 | H3 | 107.6° | 111.7° |
| C3 | C2 | O2 | 111.9° | 113.3° |
| C3 | C2 | C1 | 110.3° | 108.6° |
| O5 | C4 | C5 | 102.6° | 100.6° |
| O5 | C4 | H4 | 112.7° | 112.1° |
| C4 | O5 | C7 | 105.1° | 104.5° |
| C5 | C4 | H4 | 113.5° | 113.2° |
| C4 | C5 | O6 | 103.3° | 103.7° |
| C4 | C5 | C6 | 113.2° | 111.4° |
| C4 | C5 | H5 | 111.2° | 109.8° |
| O5 | C7 | C8 | 110.9° | 109.7° |
| O5 | C7 | C9 | 108.9° | 109.7° |
| O5 | C7 | O6 | 107.3° | 108.5° |
| C8 | C7 | C9 | 110.1° | 109.7° |
| C8 | C7 | O6 | 110.0° | 109.7° |
| C7 | C8 | H81 | 109.4° | 109.5° |
| C7 | C8 | H82 | 109.4° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.4° |
| C9 | C7 | O6 | 109.6° | 109.6° |
| C7 | C9 | H91 | 109.5° | 109.5° |
| C7 | C9 | H92 | 109.5° | 109.5° |
| C7 | C9 | H93 | 109.5° | 109.5° |
| C7 | O6 | C5 | 107.4° | 106.6° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.4° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.4° |
| H92 | C9 | H93 | 109.4° | 109.4° |
| O6 | C5 | C6 | 109.7° | 112.2° |
| O6 | C5 | H5 | 114.6° | 109.8° |
| C6 | C5 | H5 | 105.0° | 109.8° |
| C5 | C6 | O2 | 114.7° | 110.2° |
| C5 | C6 | H61 | 106.6° | 109.4° |
| C5 | C6 | H62 | 107.8° | 109.3° |
| O2 | C6 | H61 | 106.6° | 109.3° |
| O2 | C6 | H62 | 107.7° | 109.4° |
| C6 | O2 | C2 | 118.0° | 108.6° |
| H61 | C6 | H62 | 113.7° | 109.2° |
| O2 | C2 | C1 | 111.5° | 108.7° |
| C2 | C1 | N2 | 108.9° | 109.4° |
| C2 | C1 | H11 | 109.8° | 109.4° |
| C2 | C1 | H12 | 109.7° | 109.4° |
| N2 | C1 | H11 | 109.8° | 109.5° |
| N2 | C1 | H12 | 109.6° | 109.5° |
| C1 | N2 | S1 | 112.6° | 120.0° |
| C1 | N2 | HN2 | 108.4° | 120.0° |
| H11 | C1 | H12 | 109.1° | 109.5° |
| S1 | N2 | HN2 | 108.4° | 120.0° |
| N2 | S1 | O7 | 111.3° | 105.7° |
| N2 | S1 | O8 | 112.6° | 105.7° |
| N2 | S1 | N1 | 105.5° | 107.4° |
| O7 | S1 | O8 | 107.5° | 125.4° |
| O7 | S1 | N1 | 108.8° | 105.8° |
| O8 | S1 | N1 | 111.2° | 105.8° |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.1° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | C12 | O3 | 122.5° | 120.4° |
| C11 | C10 | C12 | O4 | 119.7° | 120.5° |
| C11 | C10 | O3 | O4 | 118.7° | 119.8° |
| C11 | C10 | C12 | H121 | 161.9° | 154.3° |
| C11 | C10 | C12 | H122 | 41.9° | 85.7° |
| C11 | C10 | C12 | H123 | 78.1° | 34.3° |
| C11 | C10 | O3 | C2 | 113.7° | 119.8° |
| C11 | C10 | O4 | C3 | 102.5° | 145.6° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
| H111 | C11 | C10 | C12 | 138.5° | 60.5° |
| H111 | C11 | C10 | O3 | 100.5° | 60.0° |
| H111 | C11 | C10 | O4 | 18.2° | 179.1° |
| H112 | C11 | C10 | C12 | 18.5° | 59.6° |
| H112 | C11 | C10 | O3 | 139.5° | 180.0° |
| H112 | C11 | C10 | O4 | 101.8° | 60.9° |
| H113 | C11 | C10 | C12 | 101.5° | 179.5° |
| H113 | C11 | C10 | O3 | 19.5° | 60.0° |
| H113 | C11 | C10 | O4 | 138.2° | 59.1° |
| C12 | C10 | O3 | O4 | 118.6° | 119.7° |
| C10 | C12 | H121 | H122 | 120.0° | 120.0° |
| C10 | C12 | H121 | H123 | 120.0° | 120.0° |
| C10 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C10 | O3 | C2 | 123.6° | 119.8° |
| C12 | C10 | O4 | C3 | 136.0° | 93.9° |
| O3 | C10 | C12 | H121 | 39.4° | 33.8° |
| O3 | C10 | C12 | H122 | 80.6° | 153.9° |
| O3 | C10 | C12 | H123 | 159.4° | 86.1° |
| O3 | C10 | O4 | C3 | 18.0° | 25.8° |
| C10 | O3 | C2 | C3 | 8.9° | 24.4° |
| C10 | O3 | C2 | O2 | 112.7° | 147.9° |
| C10 | O3 | C2 | C1 | 126.3° | 90.9° |
| O4 | C10 | C12 | H121 | 78.5° | 85.3° |
| O4 | C10 | C12 | H122 | 161.6° | 34.8° |
| O4 | C10 | C12 | H123 | 41.5° | 154.8° |
| O4 | C10 | O3 | C2 | 5.0° | 0.0° |
| C10 | O4 | C3 | C4 | 144.1° | 77.5° |
| C10 | O4 | C3 | C2 | 22.6° | 39.0° |
| C10 | O4 | C3 | H3 | 96.7° | 158.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| O3 | C2 | C3 | O4 | 19.2° | 39.4° |
| O3 | C2 | C3 | C4 | 132.4° | 73.0° |
| O3 | C2 | C3 | O2 | 120.6° | 123.9° |
| O3 | C2 | C3 | C1 | 114.7° | 115.2° |
| O3 | C2 | C3 | H3 | 107.5° | 159.2° |
| O3 | C2 | O2 | C6 | 78.5° | 54.2° |
| O3 | C2 | O2 | C1 | 117.8° | 121.2° |
| O3 | C2 | C1 | N2 | 159.5° | 65.1° |
| O3 | C2 | C1 | H11 | 80.3° | 54.9° |
| O3 | C2 | C1 | H12 | 39.5° | 174.9° |
| O4 | C3 | C4 | C2 | 113.1° | 108.7° |
| O4 | C3 | C4 | H3 | 126.7° | 124.2° |
| O4 | C3 | C2 | H3 | 126.7° | 119.7° |
| O4 | C3 | C4 | O5 | 178.0° | 101.5° |
| O4 | C3 | C4 | C5 | 62.7° | 149.6° |
| O4 | C3 | C4 | H4 | 59.9° | 21.7° |
| O4 | C3 | C2 | O2 | 101.4° | 163.3° |
| O4 | C3 | C2 | C1 | 133.9° | 75.8° |
| C4 | C3 | C2 | H3 | 120.1° | 127.9° |
| C3 | C4 | O5 | C5 | 120.9° | 116.1° |
| C3 | C4 | O5 | H4 | 116.7° | 123.3° |
| C3 | C4 | C5 | H4 | 116.6° | 127.3° |
| C3 | C4 | O5 | C7 | 157.7° | 78.4° |
| C3 | C4 | C5 | O6 | 156.8° | 75.2° |
| C3 | C4 | C5 | C6 | 38.2° | 45.7° |
| C3 | C4 | C5 | H5 | 79.7° | 167.6° |
| C4 | C3 | C2 | O2 | 11.8° | 50.9° |
| C4 | C3 | C2 | C1 | 112.9° | 171.8° |
| C2 | C3 | C4 | O5 | 64.9° | 149.8° |
| C2 | C3 | C4 | C5 | 50.4° | 40.9° |
| C2 | C3 | C4 | H4 | 173.0° | 87.0° |
| C3 | C2 | O2 | C6 | 39.6° | 63.7° |
| C3 | C2 | O2 | C1 | 124.1° | 120.8° |
| C3 | C2 | C1 | N2 | 85.8° | 177.0° |
| C3 | C2 | C1 | H11 | 34.4° | 57.0° |
| C3 | C2 | C1 | H12 | 154.2° | 63.0° |
| H3 | C3 | C4 | O5 | 55.3° | 22.7° |
| H3 | C3 | C4 | C5 | 170.6° | 86.2° |
| H3 | C3 | C4 | H4 | 66.8° | 145.9° |
| H3 | C3 | C2 | O2 | 131.9° | 77.0° |
| H3 | C3 | C2 | C1 | 7.2° | 44.0° |
| O5 | C4 | C5 | H4 | 121.9° | 119.8° |
| C4 | O5 | C7 | C8 | 95.2° | 145.0° |
| C4 | O5 | C7 | C9 | 143.5° | 94.5° |
| C4 | O5 | C7 | O6 | 24.9° | 25.2° |
| O5 | C4 | C5 | O6 | 35.4° | 37.7° |
| O5 | C4 | C5 | C6 | 83.2° | 158.6° |
| O5 | C4 | C5 | H5 | 158.9° | 79.5° |
| C5 | C4 | O5 | C7 | 36.8° | 37.7° |
| C4 | C5 | O6 | C7 | 20.5° | 23.2° |
| C4 | C5 | O6 | C6 | 121.0° | 120.3° |
| C4 | C5 | O6 | H5 | 121.2° | 117.3° |
| C4 | C5 | C6 | H5 | 121.5° | 121.9° |
| C4 | C5 | C6 | O2 | 9.2° | 59.2° |
| C4 | C5 | C6 | H61 | 108.5° | 179.4° |
| C4 | C5 | C6 | H62 | 129.1° | 61.0° |
| H4 | C4 | O5 | C7 | 85.6° | 158.3° |
| H4 | C4 | C5 | O6 | 86.6° | 157.5° |
| H4 | C4 | C5 | C6 | 154.8° | 81.6° |
| H4 | C4 | C5 | H5 | 36.9° | 40.3° |
| O5 | C7 | C8 | C9 | 120.6° | 120.5° |
| O5 | C7 | C8 | O6 | 118.5° | 119.1° |
| O5 | C7 | C9 | O6 | 117.1° | 119.1° |
| O5 | C7 | C8 | H81 | 143.0° | 59.8° |
| O5 | C7 | C8 | H82 | 97.0° | 60.2° |
| O5 | C7 | C8 | H83 | 23.0° | 179.8° |
| O5 | C7 | C9 | H91 | 30.5° | 157.4° |
| O5 | C7 | C9 | H92 | 89.6° | 82.6° |
| O5 | C7 | C9 | H93 | 150.5° | 37.4° |
| O5 | C7 | O6 | C5 | 1.8° | 0.3° |
| C8 | C7 | C9 | O6 | 121.1° | 120.5° |
| C7 | C8 | H81 | H82 | 120.0° | 120.1° |
| C7 | C8 | H81 | H83 | 120.0° | 119.9° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C7 | C9 | H91 | 91.3° | 36.9° |
| C8 | C7 | C9 | H92 | 148.6° | 157.0° |
| C8 | C7 | C9 | H93 | 28.7° | 83.0° |
| C8 | C7 | O6 | C5 | 118.9° | 120.1° |
| C9 | C7 | C8 | H81 | 22.4° | 60.7° |
| C9 | C7 | C8 | H82 | 142.4° | 179.3° |
| C9 | C7 | C8 | H83 | 97.6° | 59.3° |
| C7 | C9 | H91 | H92 | 120.0° | 120.1° |
| C7 | C9 | H91 | H93 | 120.0° | 120.0° |
| C7 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | C7 | O6 | C5 | 119.9° | 119.5° |
| O6 | C7 | C8 | H81 | 98.5° | 178.9° |
| O6 | C7 | C8 | H82 | 21.5° | 58.8° |
| O6 | C7 | C8 | H83 | 141.5° | 61.2° |
| O6 | C7 | C9 | H91 | 147.6° | 83.5° |
| O6 | C7 | C9 | H92 | 27.6° | 36.5° |
| O6 | C7 | C9 | H93 | 92.4° | 156.5° |
| C7 | O6 | C5 | C6 | 100.5° | 143.5° |
| C7 | O6 | C5 | H5 | 141.7° | 94.1° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| H91 | C9 | H92 | H93 | 120.0° | 119.9° |
| O6 | C5 | C6 | H5 | 123.7° | 122.3° |
| O6 | C5 | C6 | O2 | 105.7° | 56.5° |
| O6 | C5 | C6 | H61 | 136.7° | 63.7° |
| O6 | C5 | C6 | H62 | 14.3° | 176.8° |
| C5 | C6 | O2 | H61 | 117.7° | 120.2° |
| C5 | C6 | O2 | H62 | 120.0° | 120.2° |
| C5 | C6 | H61 | H62 | 118.6° | 119.6° |
| C5 | C6 | O2 | C2 | 51.8° | 67.5° |
| H5 | C5 | C6 | O2 | 130.7° | 178.9° |
| H5 | C5 | C6 | H61 | 13.0° | 58.7° |
| H5 | C5 | C6 | H62 | 109.4° | 60.9° |
| O2 | C6 | H61 | H62 | 118.5° | 119.7° |
| C6 | O2 | C2 | C1 | 163.7° | 175.4° |
| H61 | C6 | O2 | C2 | 65.8° | 172.3° |
| H62 | C6 | O2 | C2 | 171.8° | 52.7° |
| O2 | C2 | C1 | N2 | 39.2° | 59.3° |
| O2 | C2 | C1 | H11 | 159.4° | 179.3° |
| O2 | C2 | C1 | H12 | 80.8° | 60.7° |
| C2 | C1 | N2 | H11 | 120.2° | 120.0° |
| C2 | C1 | N2 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.2° | 120.0° |
| C2 | C1 | N2 | S1 | 170.0° | 165.0° |
| C2 | C1 | N2 | HN2 | 50.0° | 15.0° |
| N2 | C1 | H11 | H12 | 120.1° | 120.1° |
| C1 | N2 | S1 | HN2 | 120.0° | 180.0° |
| C1 | N2 | S1 | O7 | 72.9° | 47.6° |
| C1 | N2 | S1 | O8 | 47.9° | 177.6° |
| C1 | N2 | S1 | N1 | 169.3° | 65.0° |
| H11 | C1 | N2 | S1 | 49.8° | 45.1° |
| H11 | C1 | N2 | HN2 | 70.2° | 135.0° |
| H12 | C1 | N2 | S1 | 70.0° | 75.0° |
| H12 | C1 | N2 | HN2 | 170.0° | 105.0° |
| N2 | S1 | O7 | O8 | 123.8° | 123.0° |
| N2 | S1 | O7 | N1 | 115.8° | 113.7° |
| N2 | S1 | O8 | N1 | 118.1° | 113.7° |
| N2 | S1 | N1 | HN11 | 89.2° | 0.0° |
| N2 | S1 | N1 | HN12 | 30.8° | 180.0° |
| HN2 | N2 | S1 | O7 | 167.1° | 132.4° |
| HN2 | N2 | S1 | O8 | 72.1° | 2.4° |
| HN2 | N2 | S1 | N1 | 49.4° | 115.0° |
| O7 | S1 | O8 | N1 | 118.9° | 123.3° |
| O7 | S1 | N1 | HN11 | 30.3° | 112.5° |
| O7 | S1 | N1 | HN12 | 150.3° | 67.4° |
| O8 | S1 | N1 | HN11 | 148.5° | 112.6° |
| O8 | S1 | N1 | HN12 | 91.5° | 67.5° |
| S1 | N1 | HN11 | HN12 | 120.0° | 179.9° |
