A1BBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C10 | sing | 1.82Å | 1.80Å | |
| S1 | C11 | sing | 1.82Å | 1.80Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C1 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.58Å | |
| C2 | N1 | sing | 1.46Å | 1.49Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| N1 | C3 | sing | 1.38Å | 1.38Å | |
| C3 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | S1 | C11 | 100.8° | 102.2° |
| S1 | C10 | C9 | 113.2° | 108.8° |
| S1 | C10 | H12 | 108.6° | 109.5° |
| S1 | C10 | H11 | 108.6° | 109.6° |
| S1 | C11 | C12 | 112.3° | 108.9° |
| S1 | C11 | H13 | 108.8° | 109.6° |
| S1 | C11 | H14 | 108.8° | 109.7° |
| C10 | C9 | C1 | 112.1° | 110.0° |
| C10 | C9 | H10 | 108.8° | 109.4° |
| C10 | C9 | H9 | 108.8° | 109.4° |
| C9 | C10 | H12 | 108.5° | 109.6° |
| C9 | C10 | H11 | 108.5° | 109.6° |
| C9 | C1 | C12 | 108.6° | 110.7° |
| C9 | C1 | C2 | 109.3° | 109.3° |
| C9 | C1 | O1 | 108.5° | 109.2° |
| C1 | C9 | H10 | 108.8° | 109.4° |
| C1 | C9 | H9 | 108.8° | 109.4° |
| C11 | C12 | C1 | 114.2° | 110.0° |
| C11 | C12 | H16 | 108.3° | 109.4° |
| C11 | C12 | H15 | 108.3° | 109.4° |
| C12 | C11 | H13 | 108.8° | 109.6° |
| C12 | C11 | H14 | 108.8° | 109.6° |
| C12 | C1 | C2 | 111.8° | 109.2° |
| C12 | C1 | O1 | 107.8° | 109.2° |
| C1 | C12 | H16 | 108.3° | 109.4° |
| C1 | C12 | H15 | 108.3° | 109.4° |
| C1 | C2 | N1 | 115.9° | 109.5° |
| C2 | C1 | O1 | 110.7° | 109.2° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C1 | C2 | H3 | 107.8° | 109.4° |
| C2 | N1 | C3 | 123.9° | 120.0° |
| N1 | C2 | H2 | 107.8° | 109.5° |
| N1 | C2 | H3 | 107.8° | 109.5° |
| C2 | N1 | H4 | 105.8° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| N1 | C3 | C6 | 122.5° | 120.8° |
| N1 | C3 | N2 | 117.8° | 120.9° |
| C3 | N1 | H4 | 105.8° | 120.0° |
| C6 | C3 | N2 | 119.7° | 118.3° |
| C3 | C6 | C7 | 140.0° | 135.1° |
| C3 | C6 | C5 | 114.0° | 118.6° |
| C3 | N2 | C4 | 118.1° | 121.1° |
| C6 | C7 | C8 | 108.6° | 106.8° |
| C7 | C6 | C5 | 106.0° | 106.2° |
| C6 | C7 | H6 | 125.7° | 126.6° |
| C7 | C8 | N4 | 108.2° | 109.8° |
| C8 | C7 | H6 | 125.7° | 126.6° |
| C7 | C8 | H7 | 125.9° | 125.1° |
| C6 | C5 | N4 | 108.9° | 107.1° |
| C6 | C5 | N3 | 127.7° | 118.5° |
| N2 | C4 | N3 | 128.3° | 122.7° |
| N2 | C4 | H5 | 115.9° | 118.7° |
| C8 | N4 | C5 | 108.3° | 110.1° |
| N4 | C8 | H7 | 125.9° | 125.1° |
| C8 | N4 | H8 | 125.9° | 125.0° |
| N4 | C5 | N3 | 123.4° | 134.3° |
| C5 | N4 | H8 | 125.9° | 125.0° |
| C5 | N3 | C4 | 112.3° | 120.8° |
| N3 | C4 | H5 | 115.8° | 118.7° |
| H10 | C9 | H9 | 109.5° | 109.3° |
| H16 | C12 | H15 | 109.5° | 109.3° |
| H12 | C10 | H11 | 109.4° | 109.6° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C10 | C9 | H12 | 120.6° | 119.8° |
| S1 | C10 | C9 | H11 | 120.6° | 119.9° |
| S1 | C10 | C9 | C1 | 61.6° | 63.0° |
| C10 | S1 | C11 | C12 | 48.6° | 53.3° |
| S1 | C10 | C9 | H10 | 178.0° | 57.2° |
| S1 | C10 | C9 | H9 | 58.7° | 176.8° |
| S1 | C10 | H12 | H11 | 118.3° | 120.4° |
| C10 | S1 | C11 | H13 | 169.0° | 66.5° |
| C10 | S1 | C11 | H14 | 71.8° | 173.1° |
| C11 | S1 | C10 | C9 | 50.3° | 53.3° |
| S1 | C11 | C12 | H13 | 120.4° | 119.8° |
| S1 | C11 | C12 | H14 | 120.4° | 120.0° |
| S1 | C11 | C12 | C1 | 60.1° | 63.0° |
| S1 | C11 | C12 | H16 | 60.5° | 176.8° |
| S1 | C11 | C12 | H15 | 179.1° | 57.2° |
| C11 | S1 | C10 | H12 | 70.3° | 173.1° |
| C11 | S1 | C10 | H11 | 170.8° | 66.6° |
| S1 | C11 | H13 | H14 | 118.7° | 120.4° |
| C10 | C9 | C1 | H10 | 120.4° | 120.2° |
| C10 | C9 | C1 | H9 | 120.4° | 120.1° |
| C10 | C9 | C1 | C12 | 64.1° | 70.7° |
| C10 | C9 | C1 | C2 | 173.7° | 168.9° |
| C10 | C9 | C1 | O1 | 52.9° | 49.6° |
| C10 | C9 | H10 | H9 | 118.8° | 119.7° |
| C9 | C10 | H12 | H11 | 118.3° | 120.4° |
| C9 | C1 | C12 | C11 | 64.2° | 70.7° |
| C9 | C1 | C12 | C2 | 120.7° | 120.4° |
| C9 | C1 | C12 | O1 | 117.4° | 120.3° |
| C9 | C1 | C2 | O1 | 119.5° | 119.4° |
| C9 | C1 | C2 | N1 | 174.5° | 180.0° |
| C1 | C9 | H10 | H9 | 118.8° | 119.7° |
| C9 | C1 | C12 | H16 | 56.4° | 169.2° |
| C9 | C1 | C12 | H15 | 175.1° | 49.5° |
| C1 | C9 | C10 | H12 | 58.9° | 177.2° |
| C1 | C9 | C10 | H11 | 177.8° | 56.8° |
| C9 | C1 | C2 | H2 | 64.6° | 60.0° |
| C9 | C1 | C2 | H3 | 53.6° | 60.0° |
| C9 | C1 | O1 | H1 | 180.0° | 180.0° |
| C11 | C12 | C1 | H16 | 120.7° | 120.2° |
| C11 | C12 | C1 | H15 | 120.7° | 120.2° |
| C11 | C12 | C1 | C2 | 175.1° | 169.0° |
| C11 | C12 | C1 | O1 | 53.2° | 49.7° |
| C11 | C12 | H16 | H15 | 117.9° | 119.7° |
| C12 | C11 | H13 | H14 | 118.7° | 120.2° |
| C12 | C1 | C2 | O1 | 120.2° | 119.4° |
| C12 | C1 | C2 | N1 | 54.2° | 58.7° |
| C12 | C1 | C9 | H10 | 175.5° | 49.5° |
| C12 | C1 | C9 | H9 | 56.3° | 169.2° |
| C1 | C12 | H16 | H15 | 117.9° | 119.8° |
| C1 | C12 | C11 | H13 | 179.5° | 56.8° |
| C1 | C12 | C11 | H14 | 60.3° | 177.0° |
| C12 | C1 | C2 | H2 | 175.2° | 178.8° |
| C12 | C1 | C2 | H3 | 66.7° | 61.3° |
| C12 | C1 | O1 | H1 | 62.5° | 58.8° |
| C1 | C2 | N1 | H2 | 120.9° | 120.0° |
| C1 | C2 | N1 | H3 | 120.9° | 120.0° |
| C1 | C2 | N1 | C3 | 77.5° | 180.0° |
| C2 | C1 | C9 | H10 | 53.3° | 70.9° |
| C2 | C1 | C9 | H9 | 65.9° | 48.8° |
| C2 | C1 | C12 | H16 | 64.2° | 48.8° |
| C2 | C1 | C12 | H15 | 54.4° | 70.9° |
| C1 | C2 | H2 | H3 | 117.1° | 119.9° |
| C1 | C2 | N1 | H4 | 160.5° | 0.0° |
| C2 | C1 | O1 | H1 | 60.1° | 60.6° |
| N1 | C2 | C1 | O1 | 66.0° | 60.6° |
| C2 | N1 | C3 | H4 | 122.0° | 180.0° |
| C2 | N1 | C3 | C6 | 167.8° | 180.0° |
| C2 | N1 | C3 | N2 | 12.0° | 0.1° |
| N1 | C2 | H2 | H3 | 117.1° | 120.0° |
| O1 | C1 | C9 | H10 | 67.5° | 169.8° |
| O1 | C1 | C9 | H9 | 173.3° | 70.5° |
| O1 | C1 | C12 | H16 | 173.9° | 70.5° |
| O1 | C1 | C12 | H15 | 67.5° | 169.8° |
| O1 | C1 | C2 | H2 | 54.9° | 59.4° |
| O1 | C1 | C2 | H3 | 173.1° | 179.3° |
| N1 | C3 | C6 | N2 | 179.8° | 179.9° |
| N1 | C3 | C6 | C7 | 0.7° | 0.0° |
| N1 | C3 | C6 | C5 | 179.9° | 180.0° |
| N1 | C3 | N2 | C4 | 179.4° | 180.0° |
| C3 | N1 | C2 | H2 | 43.4° | 60.0° |
| C3 | N1 | C2 | H3 | 161.6° | 60.0° |
| C3 | C6 | C7 | C5 | 179.4° | 180.0° |
| C3 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C3 | N2 | C4 | 0.8° | 0.1° |
| C3 | C6 | C5 | N4 | 179.9° | 180.0° |
| C3 | C6 | C5 | N3 | 0.3° | 0.1° |
| C3 | C6 | C7 | H6 | 0.1° | 0.0° |
| C6 | C3 | N1 | H4 | 45.8° | 0.0° |
| N2 | C3 | C6 | C7 | 179.1° | 180.0° |
| N2 | C3 | C6 | C5 | 0.3° | 0.1° |
| C3 | N2 | C4 | N3 | 1.0° | 0.0° |
| C3 | N2 | C4 | H5 | 179.0° | 180.0° |
| N2 | C3 | N1 | H4 | 134.0° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | N4 | 0.4° | 0.0° |
| C7 | C6 | C5 | N4 | 0.3° | 0.0° |
| C7 | C6 | C5 | N3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 179.6° | 179.9° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C8 | N4 | H7 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.3° | 0.0° |
| C7 | C8 | N4 | H8 | 179.8° | 180.0° |
| C6 | C5 | N4 | C8 | 0.0° | 0.0° |
| C6 | C5 | N4 | N3 | 179.8° | 179.9° |
| C6 | C5 | N3 | C4 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 179.5° | 179.9° |
| C6 | C5 | N4 | H8 | 179.9° | 180.0° |
| N2 | C4 | N3 | C5 | 0.4° | 0.0° |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| C8 | N4 | C5 | H8 | 180.0° | 179.9° |
| C8 | N4 | C5 | N3 | 179.9° | 180.0° |
| N4 | C8 | C7 | H6 | 179.6° | 180.0° |
| N4 | C5 | N3 | C4 | 180.0° | 179.9° |
| C5 | N4 | C8 | H7 | 179.8° | 179.9° |
| C5 | N3 | C4 | H5 | 179.5° | 180.0° |
| N3 | C5 | N4 | H8 | 0.1° | 0.1° |
| H10 | C9 | C10 | H12 | 61.5° | 62.6° |
| H10 | C9 | C10 | H11 | 57.4° | 177.1° |
| H9 | C9 | C10 | H12 | 179.3° | 57.1° |
| H9 | C9 | C10 | H11 | 61.8° | 63.3° |
| H16 | C12 | C11 | H13 | 59.9° | 63.3° |
| H16 | C12 | C11 | H14 | 179.1° | 56.8° |
| H15 | C12 | C11 | H13 | 58.7° | 177.0° |
| H15 | C12 | C11 | H14 | 60.4° | 62.8° |
| H2 | C2 | N1 | H4 | 78.5° | 120.0° |
| H3 | C2 | N1 | H4 | 39.6° | 120.0° |
| H6 | C7 | C8 | H7 | 0.4° | 0.1° |
| H7 | C8 | N4 | H8 | 0.2° | 0.1° |
