A1BMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O2 | doub | 1.21Å | 1.23Å | |
| C3 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.54Å | 1.56Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C7 | S1 | sing | 1.83Å | 1.77Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | C8 | sing | 1.83Å | 1.76Å | |
| C4 | C8 | sing | 1.54Å | 1.54Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 116.6° | 114.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C2 | C3 | 111.1° | 109.5° |
| O1 | C2 | H5 | 109.1° | 109.5° |
| O1 | C2 | H4 | 109.1° | 109.4° |
| C2 | C3 | O2 | 119.3° | 120.0° |
| C2 | C3 | N1 | 116.5° | 120.0° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| O2 | C3 | N1 | 124.0° | 120.0° |
| C3 | N1 | C4 | 125.1° | 120.0° |
| C3 | N1 | H6 | 117.5° | 120.0° |
| N1 | C4 | C5 | 109.5° | 109.7° |
| N1 | C4 | C6 | 110.7° | 109.6° |
| N1 | C4 | C8 | 112.3° | 109.7° |
| C4 | N1 | H6 | 117.4° | 120.0° |
| C5 | C4 | C6 | 109.4° | 109.6° |
| C5 | C4 | C8 | 109.0° | 109.6° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C6 | C7 | 111.3° | 106.6° |
| C6 | C4 | C8 | 105.7° | 108.6° |
| C4 | C6 | H11 | 109.0° | 110.0° |
| C4 | C6 | H10 | 109.0° | 110.0° |
| C6 | C7 | S1 | 100.9° | 102.6° |
| C7 | C6 | H11 | 109.0° | 110.0° |
| C7 | C6 | H10 | 109.0° | 110.1° |
| C6 | C7 | H13 | 111.6° | 110.8° |
| C6 | C7 | H12 | 111.6° | 110.7° |
| C7 | S1 | O3 | 109.8° | 109.3° |
| C7 | S1 | O4 | 109.5° | 109.3° |
| C7 | S1 | C8 | 95.8° | 97.0° |
| S1 | C7 | H13 | 111.6° | 110.8° |
| S1 | C7 | H12 | 111.6° | 110.8° |
| O3 | S1 | O4 | 117.6° | 119.8° |
| O3 | S1 | C8 | 110.6° | 109.4° |
| O4 | S1 | C8 | 111.3° | 109.5° |
| S1 | C8 | C4 | 108.9° | 105.2° |
| S1 | C8 | H15 | 109.6° | 110.2° |
| S1 | C8 | H14 | 109.6° | 110.4° |
| C4 | C8 | H15 | 109.6° | 110.3° |
| C4 | C8 | H14 | 109.6° | 110.3° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H9 | C5 | H7 | 109.5° | 109.4° |
| H8 | C5 | H7 | 109.4° | 109.5° |
| H11 | C6 | H10 | 109.5° | 110.0° |
| H13 | C7 | H12 | 109.5° | 110.8° |
| H15 | C8 | H14 | 109.5° | 110.3° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 160.3° | 180.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | O1 | C2 | H5 | 79.5° | 60.0° |
| C1 | O1 | C2 | H4 | 40.0° | 60.0° |
| O1 | C2 | C3 | H5 | 120.2° | 120.0° |
| O1 | C2 | C3 | H4 | 120.3° | 119.9° |
| O1 | C2 | C3 | O2 | 23.3° | 0.0° |
| O1 | C2 | C3 | N1 | 152.9° | 180.0° |
| C2 | O1 | C1 | H3 | 180.0° | 60.1° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | H5 | H4 | 119.3° | 120.0° |
| C2 | C3 | O2 | N1 | 175.9° | 180.0° |
| C2 | C3 | N1 | C4 | 152.9° | 180.0° |
| C2 | C3 | N1 | H6 | 27.1° | 0.2° |
| C3 | C2 | H5 | H4 | 119.2° | 120.0° |
| O2 | C3 | N1 | C4 | 31.1° | 0.0° |
| O2 | C3 | N1 | H6 | 148.9° | 179.7° |
| O2 | C3 | C2 | H5 | 143.6° | 120.0° |
| O2 | C3 | C2 | H4 | 96.9° | 120.0° |
| C3 | N1 | C4 | H6 | 180.0° | 179.8° |
| C3 | N1 | C4 | C5 | 170.4° | 59.5° |
| C3 | N1 | C4 | C6 | 49.7° | 180.0° |
| C3 | N1 | C4 | C8 | 68.3° | 60.9° |
| N1 | C3 | C2 | H5 | 32.6° | 60.0° |
| N1 | C3 | C2 | H4 | 86.9° | 60.1° |
| N1 | C4 | C5 | C6 | 121.6° | 120.4° |
| N1 | C4 | C5 | C8 | 123.3° | 120.4° |
| N1 | C4 | C6 | C8 | 121.9° | 119.8° |
| N1 | C4 | C6 | C7 | 94.1° | 72.7° |
| N1 | C4 | C8 | S1 | 121.3° | 91.9° |
| N1 | C4 | C5 | H9 | 180.0° | 60.7° |
| N1 | C4 | C5 | H8 | 60.0° | 179.3° |
| N1 | C4 | C5 | H7 | 60.0° | 59.3° |
| N1 | C4 | C6 | H11 | 145.6° | 168.0° |
| N1 | C4 | C6 | H10 | 26.1° | 46.7° |
| N1 | C4 | C8 | H15 | 118.8° | 26.9° |
| N1 | C4 | C8 | H14 | 1.3° | 149.0° |
| C5 | C4 | C6 | C8 | 117.3° | 119.7° |
| C5 | C4 | C6 | C7 | 145.0° | 166.9° |
| C5 | C4 | C8 | S1 | 117.1° | 147.7° |
| C5 | C4 | N1 | H6 | 9.6° | 120.7° |
| C4 | C5 | H9 | H8 | 120.0° | 120.0° |
| C4 | C5 | H9 | H7 | 120.0° | 120.0° |
| C4 | C5 | H8 | H7 | 120.0° | 120.0° |
| C5 | C4 | C6 | H11 | 24.8° | 47.6° |
| C5 | C4 | C6 | H10 | 94.7° | 73.8° |
| C5 | C4 | C8 | H15 | 2.8° | 93.5° |
| C5 | C4 | C8 | H14 | 122.9° | 28.6° |
| C4 | C6 | C7 | H11 | 120.3° | 119.3° |
| C4 | C6 | C7 | H10 | 120.3° | 119.3° |
| C4 | C6 | C7 | S1 | 42.3° | 42.4° |
| C6 | C4 | C8 | S1 | 0.4° | 27.9° |
| C6 | C4 | N1 | H6 | 130.3° | 0.3° |
| C6 | C4 | C5 | H9 | 58.4° | 59.8° |
| C6 | C4 | C5 | H8 | 178.5° | 60.3° |
| C6 | C4 | C5 | H7 | 61.6° | 179.7° |
| C4 | C6 | H11 | H10 | 119.2° | 121.4° |
| C4 | C6 | C7 | H13 | 160.9° | 160.7° |
| C4 | C6 | C7 | H12 | 76.3° | 75.9° |
| C6 | C4 | C8 | H15 | 120.3° | 146.7° |
| C6 | C4 | C8 | H14 | 119.5° | 91.2° |
| C6 | C7 | S1 | H13 | 118.6° | 118.3° |
| C6 | C7 | S1 | H12 | 118.6° | 118.2° |
| C6 | C7 | S1 | O3 | 77.8° | 90.2° |
| C6 | C7 | S1 | O4 | 151.7° | 136.7° |
| C6 | C7 | S1 | C8 | 36.6° | 23.2° |
| C7 | C6 | C4 | C8 | 27.8° | 47.1° |
| C7 | C6 | H11 | H10 | 119.1° | 121.4° |
| C6 | C7 | H13 | H12 | 124.0° | 123.4° |
| C7 | S1 | O3 | O4 | 126.1° | 127.3° |
| C7 | S1 | O3 | C8 | 104.5° | 105.1° |
| C7 | S1 | O4 | C8 | 104.7° | 105.2° |
| C7 | S1 | C8 | C4 | 22.6° | 2.1° |
| S1 | C7 | C6 | H11 | 78.0° | 76.9° |
| S1 | C7 | C6 | H10 | 162.6° | 161.7° |
| S1 | C7 | H13 | H12 | 124.0° | 123.5° |
| C7 | S1 | C8 | H15 | 142.5° | 121.0° |
| C7 | S1 | C8 | H14 | 97.3° | 116.9° |
| O3 | S1 | O4 | C8 | 129.1° | 127.5° |
| O3 | S1 | C8 | C4 | 91.1° | 115.5° |
| O3 | S1 | C7 | H13 | 40.8° | 28.0° |
| O3 | S1 | C7 | H12 | 163.6° | 151.5° |
| O3 | S1 | C8 | H15 | 28.8° | 125.6° |
| O3 | S1 | C8 | H14 | 148.9° | 3.5° |
| O4 | S1 | C8 | C4 | 136.2° | 111.3° |
| O4 | S1 | C7 | H13 | 89.7° | 105.0° |
| O4 | S1 | C7 | H12 | 33.1° | 18.5° |
| O4 | S1 | C8 | H15 | 103.9° | 7.6° |
| O4 | S1 | C8 | H14 | 16.2° | 129.7° |
| S1 | C8 | C4 | H15 | 119.9° | 118.8° |
| S1 | C8 | C4 | H14 | 119.9° | 119.1° |
| C8 | S1 | C7 | H13 | 155.2° | 141.5° |
| C8 | S1 | C7 | H12 | 82.0° | 95.0° |
| S1 | C8 | H15 | H14 | 120.2° | 122.2° |
| C8 | C4 | N1 | H6 | 111.8° | 118.9° |
| C8 | C4 | C5 | H9 | 56.7° | 178.9° |
| C8 | C4 | C5 | H8 | 63.3° | 58.9° |
| C8 | C4 | C5 | H7 | 176.7° | 61.1° |
| C8 | C4 | C6 | H11 | 92.5° | 72.2° |
| C8 | C4 | C6 | H10 | 148.0° | 166.5° |
| C4 | C8 | H15 | H14 | 120.3° | 122.1° |
| H9 | C5 | H8 | H7 | 120.0° | 119.9° |
| H11 | C6 | C7 | H13 | 40.6° | 41.4° |
| H11 | C6 | C7 | H12 | 163.4° | 164.9° |
| H10 | C6 | C7 | H13 | 78.8° | 80.0° |
| H10 | C6 | C7 | H12 | 44.0° | 43.4° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
