A1BM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C4 | sing | 1.71Å | 1.73Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.39Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C4 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.53Å | 1.54Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | 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 | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 126.1° | 122.7° |
| C1 | C2 | N2 | 119.3° | 122.7° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | S1 | 111.1° | 108.1° |
| C3 | C2 | N2 | 114.6° | 114.6° |
| C2 | C3 | H4 | 124.5° | 126.0° |
| C3 | S1 | C4 | 88.6° | 90.3° |
| S1 | C3 | H4 | 124.5° | 125.9° |
| S1 | C4 | N1 | 123.4° | 125.0° |
| S1 | C4 | N2 | 114.6° | 110.1° |
| C4 | N1 | C5 | 123.3° | 120.0° |
| N1 | C4 | N2 | 122.0° | 124.9° |
| C4 | N1 | H5 | 118.4° | 120.0° |
| N1 | C5 | O1 | 122.3° | 120.0° |
| N1 | C5 | C6 | 116.4° | 120.0° |
| C5 | N1 | H5 | 118.3° | 120.0° |
| O1 | C5 | C6 | 121.2° | 120.0° |
| C5 | C6 | C7 | 113.0° | 109.5° |
| C5 | C6 | C10 | 111.1° | 109.5° |
| C5 | C6 | H6 | 107.3° | 109.5° |
| C6 | C7 | C8 | 111.0° | 109.1° |
| C7 | C6 | C10 | 110.8° | 109.0° |
| C7 | C6 | H6 | 107.2° | 109.6° |
| C6 | C7 | H8 | 109.1° | 109.5° |
| C6 | C7 | H7 | 109.1° | 109.5° |
| C7 | C8 | O2 | 112.2° | 109.4° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C8 | C7 | H7 | 109.1° | 109.6° |
| C7 | C8 | H10 | 108.8° | 109.5° |
| C7 | C8 | H9 | 108.8° | 109.5° |
| C8 | O2 | C9 | 112.3° | 114.1° |
| O2 | C8 | H10 | 108.8° | 109.5° |
| O2 | C8 | H9 | 108.8° | 109.5° |
| O2 | C9 | C10 | 113.2° | 109.4° |
| O2 | C9 | H12 | 108.5° | 109.5° |
| O2 | C9 | H11 | 108.5° | 109.5° |
| C9 | C10 | C6 | 110.4° | 109.2° |
| C9 | C10 | H14 | 109.2° | 109.6° |
| C9 | C10 | H13 | 109.2° | 109.6° |
| C10 | C9 | H12 | 108.5° | 109.5° |
| C10 | C9 | H11 | 108.5° | 109.5° |
| C4 | N2 | C2 | 110.6° | 116.9° |
| C10 | C6 | H6 | 107.1° | 109.7° |
| C6 | C10 | H14 | 109.3° | 109.5° |
| C6 | C10 | H13 | 109.2° | 109.5° |
| H8 | C7 | H7 | 109.5° | 109.6° |
| H10 | C8 | H9 | 109.4° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H12 | C9 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 179.6° | 179.8° |
| C1 | C2 | C3 | S1 | 172.4° | 180.0° |
| C1 | C2 | N2 | C4 | 174.3° | 179.8° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 7.6° | 0.1° |
| C2 | C3 | S1 | H4 | 180.0° | 180.0° |
| C2 | C3 | S1 | C4 | 5.8° | 0.2° |
| C3 | C2 | N2 | C4 | 6.0° | 0.0° |
| C3 | C2 | C1 | H3 | 179.6° | 89.9° |
| C3 | C2 | C1 | H1 | 60.4° | 150.0° |
| C3 | C2 | C1 | H2 | 59.6° | 30.1° |
| C3 | S1 | C4 | N1 | 179.4° | 180.0° |
| C3 | S1 | C4 | N2 | 2.6° | 0.2° |
| S1 | C3 | C2 | N2 | 8.0° | 0.2° |
| S1 | C4 | N1 | N2 | 177.9° | 179.7° |
| S1 | C4 | N1 | C5 | 14.5° | 0.3° |
| S1 | C4 | N2 | C2 | 1.3° | 0.2° |
| S1 | C4 | N1 | H5 | 165.5° | 179.4° |
| C4 | S1 | C3 | H4 | 174.2° | 179.8° |
| C4 | N1 | C5 | H5 | 180.0° | 179.6° |
| C4 | N1 | C5 | O1 | 1.6° | 0.3° |
| C4 | N1 | C5 | C6 | 178.3° | 179.7° |
| N1 | C4 | N2 | C2 | 176.8° | 180.0° |
| N1 | C5 | O1 | C6 | 176.5° | 180.0° |
| N1 | C5 | C6 | C7 | 65.7° | 180.0° |
| C5 | N1 | C4 | N2 | 163.4° | 180.0° |
| N1 | C5 | C6 | C10 | 169.0° | 60.5° |
| N1 | C5 | C6 | H6 | 52.2° | 59.8° |
| O1 | C5 | C6 | C7 | 117.6° | 0.0° |
| O1 | C5 | C6 | C10 | 7.7° | 119.6° |
| O1 | C5 | N1 | H5 | 178.4° | 180.0° |
| O1 | C5 | C6 | H6 | 124.5° | 120.2° |
| C5 | C6 | C7 | C10 | 125.5° | 119.9° |
| C5 | C6 | C7 | H6 | 118.0° | 120.1° |
| C5 | C6 | C7 | C8 | 170.1° | 176.9° |
| C5 | C6 | C10 | C9 | 179.4° | 176.8° |
| C5 | C6 | C10 | H6 | 116.9° | 120.2° |
| C6 | C5 | N1 | H5 | 1.7° | 0.1° |
| C5 | C6 | C7 | H8 | 69.7° | 63.2° |
| C5 | C6 | C7 | H7 | 49.9° | 56.9° |
| C5 | C6 | C10 | H14 | 59.3° | 56.9° |
| C5 | C6 | C10 | H13 | 60.5° | 63.2° |
| C6 | C7 | C8 | H8 | 120.2° | 119.9° |
| C6 | C7 | C8 | H7 | 120.2° | 119.9° |
| C6 | C7 | C8 | O2 | 11.3° | 57.7° |
| C7 | C6 | C10 | C9 | 54.1° | 57.0° |
| C7 | C6 | C10 | H6 | 116.6° | 120.0° |
| C6 | C7 | H8 | H7 | 119.3° | 120.2° |
| C6 | C7 | C8 | H10 | 131.8° | 62.4° |
| C6 | C7 | C8 | H9 | 109.1° | 177.6° |
| C7 | C6 | C10 | H14 | 174.2° | 63.0° |
| C7 | C6 | C10 | H13 | 66.0° | 177.0° |
| C7 | C8 | O2 | H10 | 120.4° | 120.0° |
| C7 | C8 | O2 | H9 | 120.4° | 119.9° |
| C7 | C8 | O2 | C9 | 62.6° | 61.2° |
| C8 | C7 | C6 | C10 | 44.6° | 57.0° |
| C8 | C7 | C6 | H6 | 71.9° | 63.0° |
| C8 | C7 | H8 | H7 | 119.3° | 120.2° |
| C7 | C8 | H10 | H9 | 118.8° | 120.0° |
| C8 | O2 | C9 | C10 | 52.4° | 61.1° |
| O2 | C8 | C7 | H8 | 108.9° | 177.5° |
| O2 | C8 | C7 | H7 | 131.6° | 62.3° |
| O2 | C8 | H10 | H9 | 118.7° | 120.0° |
| C8 | O2 | C9 | H12 | 173.0° | 178.8° |
| C8 | O2 | C9 | H11 | 68.1° | 58.9° |
| O2 | C9 | C10 | H12 | 120.5° | 120.0° |
| O2 | C9 | C10 | H11 | 120.6° | 120.0° |
| O2 | C9 | C10 | C6 | 6.4° | 57.6° |
| C9 | O2 | C8 | H10 | 177.0° | 58.9° |
| C9 | O2 | C8 | H9 | 57.8° | 178.9° |
| O2 | C9 | C10 | H14 | 126.5° | 62.3° |
| O2 | C9 | C10 | H13 | 113.8° | 177.6° |
| O2 | C9 | H12 | H11 | 118.3° | 120.0° |
| C9 | C10 | C6 | H14 | 120.1° | 120.0° |
| C9 | C10 | C6 | H13 | 120.1° | 120.0° |
| C9 | C10 | C6 | H6 | 62.5° | 63.0° |
| C9 | C10 | H14 | H13 | 119.5° | 120.1° |
| C10 | C9 | H12 | H11 | 118.3° | 120.1° |
| N2 | C4 | N1 | H5 | 16.6° | 0.4° |
| N2 | C2 | C1 | H3 | 0.0° | 89.9° |
| N2 | C2 | C1 | H1 | 120.0° | 30.2° |
| N2 | C2 | C1 | H2 | 120.0° | 150.1° |
| N2 | C2 | C3 | H4 | 172.0° | 179.9° |
| C10 | C6 | C7 | H8 | 164.9° | 176.9° |
| C10 | C6 | C7 | H7 | 75.6° | 62.9° |
| C6 | C10 | H14 | H13 | 119.6° | 120.1° |
| C6 | C10 | C9 | H12 | 114.2° | 177.6° |
| C6 | C10 | C9 | H11 | 126.9° | 62.4° |
| H6 | C6 | C7 | H8 | 48.3° | 56.9° |
| H6 | C6 | C7 | H7 | 167.9° | 177.1° |
| H6 | C6 | C10 | H14 | 57.6° | 177.1° |
| H6 | C6 | C10 | H13 | 177.4° | 57.0° |
| H8 | C7 | C8 | H10 | 11.5° | 57.5° |
| H8 | C7 | C8 | H9 | 130.7° | 62.5° |
| H7 | C7 | C8 | H10 | 108.0° | 177.7° |
| H7 | C7 | C8 | H9 | 11.2° | 57.7° |
| H14 | C10 | C9 | H12 | 6.0° | 57.6° |
| H14 | C10 | C9 | H11 | 112.9° | 177.7° |
| H13 | C10 | C9 | H12 | 125.7° | 62.4° |
| H13 | C10 | C9 | H11 | 6.8° | 57.6° |
| H3 | C1 | H1 | H2 | 119.9° | 119.9° |
