A1BBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | S1 | sing | 1.82Å | 1.84Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C1 | sing | 1.53Å | 1.56Å | |
| C12 | S1 | sing | 1.82Å | 1.82Å | |
| C12 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.59Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C3 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | 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 | C11 | S1 | 113.0° | 108.8° |
| C11 | C10 | C9 | 112.6° | 110.0° |
| C11 | C10 | H11 | 108.7° | 109.4° |
| C11 | C10 | H12 | 108.7° | 109.3° |
| C10 | C11 | H14 | 108.6° | 109.6° |
| C10 | C11 | H13 | 108.6° | 109.6° |
| C11 | S1 | C12 | 99.7° | 102.2° |
| S1 | C11 | H14 | 108.6° | 109.6° |
| S1 | C11 | H13 | 108.6° | 109.6° |
| C10 | C9 | C1 | 113.3° | 110.7° |
| C10 | C9 | H9 | 108.5° | 109.2° |
| C10 | C9 | H10 | 108.5° | 109.2° |
| C9 | C10 | H11 | 108.7° | 109.4° |
| C9 | C10 | H12 | 108.7° | 109.4° |
| C9 | C1 | C12 | 107.9° | 110.0° |
| C9 | C1 | C2 | 109.9° | 109.4° |
| C9 | C1 | O1 | 109.9° | 109.4° |
| C1 | C9 | H9 | 108.5° | 109.2° |
| C1 | C9 | H10 | 108.5° | 109.3° |
| S1 | C12 | C1 | 112.5° | 108.8° |
| S1 | C12 | H16 | 108.7° | 109.6° |
| S1 | C12 | H15 | 108.7° | 109.6° |
| C12 | C1 | C2 | 109.3° | 109.4° |
| C12 | C1 | O1 | 110.2° | 109.4° |
| C1 | C12 | H16 | 108.7° | 109.6° |
| C1 | C12 | H15 | 108.7° | 109.6° |
| C1 | C2 | N1 | 116.1° | 109.5° |
| C2 | C1 | O1 | 109.7° | 109.4° |
| C1 | C2 | H3 | 107.8° | 109.4° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C2 | N1 | C3 | 124.7° | 120.0° |
| N1 | C2 | H3 | 107.8° | 109.5° |
| N1 | C2 | H2 | 107.8° | 109.5° |
| C2 | N1 | H4 | 105.5° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| N1 | C3 | C6 | 124.2° | 120.8° |
| N1 | C3 | N2 | 117.4° | 120.9° |
| C3 | N1 | H4 | 105.6° | 120.0° |
| C6 | C3 | N2 | 118.5° | 118.3° |
| C3 | C6 | C7 | 140.5° | 135.1° |
| C3 | C6 | C5 | 115.1° | 118.7° |
| C3 | N2 | C4 | 119.6° | 121.0° |
| C6 | C7 | C8 | 108.6° | 106.8° |
| C7 | C6 | C5 | 104.5° | 106.2° |
| C6 | C7 | H6 | 125.7° | 126.6° |
| C7 | C8 | N4 | 108.7° | 109.8° |
| C8 | C7 | H6 | 125.7° | 126.6° |
| C7 | C8 | H7 | 125.6° | 125.1° |
| C6 | C5 | N4 | 110.4° | 107.2° |
| C6 | C5 | N3 | 127.5° | 118.5° |
| N2 | C4 | N3 | 127.5° | 122.7° |
| N2 | C4 | H5 | 116.2° | 118.6° |
| C8 | N4 | C5 | 107.8° | 110.0° |
| N4 | C8 | H7 | 125.6° | 125.1° |
| C8 | N4 | H8 | 126.1° | 125.0° |
| N4 | C5 | N3 | 122.1° | 134.3° |
| C5 | N4 | H8 | 126.1° | 125.0° |
| C5 | N3 | C4 | 111.7° | 120.7° |
| N3 | C4 | H5 | 116.2° | 118.7° |
| H9 | C9 | H10 | 109.4° | 109.2° |
| H16 | C12 | H15 | 109.5° | 109.7° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H14 | C11 | H13 | 109.5° | 109.7° |
| H3 | C2 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | S1 | H14 | 120.5° | 119.8° |
| C10 | C11 | S1 | H13 | 120.5° | 119.8° |
| C11 | C10 | C9 | H11 | 120.5° | 120.1° |
| C11 | C10 | C9 | H12 | 120.5° | 120.0° |
| C11 | C10 | C9 | C1 | 61.9° | 70.7° |
| C10 | C11 | S1 | C12 | 49.1° | 53.3° |
| C11 | C10 | C9 | H9 | 177.6° | 49.6° |
| C11 | C10 | C9 | H10 | 58.7° | 169.0° |
| C11 | C10 | H11 | H12 | 118.6° | 119.7° |
| C10 | C11 | H14 | H13 | 118.4° | 120.4° |
| S1 | C11 | C10 | C9 | 55.1° | 63.0° |
| C11 | S1 | C12 | C1 | 55.6° | 53.3° |
| C11 | S1 | C12 | H16 | 64.9° | 173.1° |
| C11 | S1 | C12 | H15 | 176.0° | 66.6° |
| S1 | C11 | C10 | H11 | 65.3° | 176.8° |
| S1 | C11 | C10 | H12 | 175.6° | 57.1° |
| S1 | C11 | H14 | H13 | 118.4° | 120.3° |
| C10 | C9 | C1 | H9 | 120.6° | 120.2° |
| C10 | C9 | C1 | H10 | 120.6° | 120.3° |
| C10 | C9 | C1 | C12 | 66.1° | 70.7° |
| C10 | C9 | C1 | C2 | 174.8° | 169.2° |
| C10 | C9 | C1 | O1 | 54.0° | 49.5° |
| C10 | C9 | H9 | H10 | 118.2° | 119.3° |
| C9 | C10 | H11 | H12 | 118.6° | 119.8° |
| C9 | C10 | C11 | H14 | 65.4° | 56.8° |
| C9 | C10 | C11 | H13 | 175.6° | 177.2° |
| C9 | C1 | C12 | S1 | 65.6° | 63.1° |
| C9 | C1 | C12 | C2 | 119.5° | 120.1° |
| C9 | C1 | C12 | O1 | 120.0° | 120.1° |
| C9 | C1 | C2 | O1 | 120.9° | 119.8° |
| C9 | C1 | C2 | N1 | 172.9° | 180.0° |
| C1 | C9 | H9 | H10 | 118.2° | 119.5° |
| C9 | C1 | C12 | H16 | 54.8° | 177.2° |
| C9 | C1 | C12 | H15 | 173.9° | 56.8° |
| C1 | C9 | C10 | H11 | 58.6° | 169.2° |
| C1 | C9 | C10 | H12 | 177.7° | 49.4° |
| C9 | C1 | C2 | H3 | 66.1° | 60.0° |
| C9 | C1 | C2 | H2 | 52.0° | 59.9° |
| C9 | C1 | O1 | H1 | 180.0° | 180.0° |
| S1 | C12 | C1 | H16 | 120.5° | 119.8° |
| S1 | C12 | C1 | H15 | 120.5° | 119.8° |
| S1 | C12 | C1 | C2 | 174.9° | 176.8° |
| S1 | C12 | C1 | O1 | 54.3° | 57.1° |
| S1 | C12 | H16 | H15 | 118.6° | 120.3° |
| C12 | S1 | C11 | H14 | 71.4° | 66.6° |
| C12 | S1 | C11 | H13 | 169.6° | 173.1° |
| C12 | C1 | C2 | O1 | 120.9° | 119.8° |
| C12 | C1 | C2 | N1 | 54.6° | 59.5° |
| C12 | C1 | C9 | H9 | 173.3° | 49.6° |
| C12 | C1 | C9 | H10 | 54.5° | 169.0° |
| C1 | C12 | H16 | H15 | 118.6° | 120.3° |
| C12 | C1 | C2 | H3 | 175.6° | 179.5° |
| C12 | C1 | C2 | H2 | 66.3° | 60.5° |
| C12 | C1 | O1 | H1 | 61.2° | 59.5° |
| C1 | C2 | N1 | H3 | 121.0° | 120.0° |
| C1 | C2 | N1 | H2 | 121.0° | 120.1° |
| C1 | C2 | N1 | C3 | 75.7° | 179.9° |
| C2 | C1 | C9 | H9 | 54.2° | 70.5° |
| C2 | C1 | C9 | H10 | 64.6° | 48.9° |
| C2 | C1 | C12 | H16 | 64.7° | 57.1° |
| C2 | C1 | C12 | H15 | 54.4° | 63.3° |
| C1 | C2 | H3 | H2 | 117.0° | 120.0° |
| C1 | C2 | N1 | H4 | 162.2° | 0.0° |
| C2 | C1 | O1 | H1 | 59.1° | 60.2° |
| N1 | C2 | C1 | O1 | 66.2° | 60.2° |
| C2 | N1 | C3 | H4 | 122.1° | 179.9° |
| C2 | N1 | C3 | C6 | 170.5° | 180.0° |
| C2 | N1 | C3 | N2 | 8.8° | 0.1° |
| N1 | C2 | H3 | H2 | 116.9° | 120.0° |
| O1 | C1 | C9 | H9 | 66.6° | 169.7° |
| O1 | C1 | C9 | H10 | 174.6° | 70.9° |
| O1 | C1 | C12 | H16 | 174.8° | 62.7° |
| O1 | C1 | C12 | H15 | 66.1° | 176.9° |
| O1 | C1 | C2 | H3 | 54.7° | 59.8° |
| O1 | C1 | C2 | H2 | 172.8° | 179.7° |
| N1 | C3 | C6 | N2 | 179.3° | 179.9° |
| N1 | C3 | C6 | C7 | 0.3° | 0.1° |
| N1 | C3 | C6 | C5 | 179.9° | 180.0° |
| N1 | C3 | N2 | C4 | 179.0° | 179.9° |
| C3 | N1 | C2 | H3 | 45.3° | 60.0° |
| C3 | N1 | C2 | H2 | 163.4° | 60.0° |
| C3 | C6 | C7 | C5 | 179.8° | 179.9° |
| C3 | C6 | C7 | C8 | 179.7° | 179.9° |
| C6 | C3 | N2 | C4 | 1.7° | 0.1° |
| C3 | C6 | C5 | N4 | 179.9° | 180.0° |
| C3 | C6 | C5 | N3 | 0.5° | 0.1° |
| C3 | C6 | C7 | H6 | 0.3° | 0.1° |
| C6 | C3 | N1 | H4 | 48.4° | 0.1° |
| N2 | C3 | C6 | C7 | 179.0° | 180.0° |
| N2 | C3 | C6 | C5 | 0.8° | 0.1° |
| C3 | N2 | C4 | N3 | 1.4° | 0.0° |
| C3 | N2 | C4 | H5 | 178.6° | 180.0° |
| N2 | C3 | N1 | H4 | 130.9° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.6° | 0.0° |
| C7 | C6 | C5 | N4 | 0.3° | 0.1° |
| C7 | C6 | C5 | N3 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 179.4° | 179.9° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C8 | N4 | H7 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.4° | 0.1° |
| C7 | C8 | N4 | H8 | 179.6° | 180.0° |
| C6 | C5 | N4 | C8 | 0.1° | 0.1° |
| C6 | C5 | N4 | N3 | 179.5° | 179.9° |
| C6 | C5 | N3 | C4 | 0.8° | 0.0° |
| C5 | C6 | C7 | H6 | 179.5° | 180.0° |
| C6 | C5 | N4 | H8 | 180.0° | 180.0° |
| N2 | C4 | N3 | C5 | 0.2° | 0.0° |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| C8 | N4 | C5 | H8 | 180.0° | 179.9° |
| C8 | N4 | C5 | N3 | 179.4° | 180.0° |
| N4 | C8 | C7 | H6 | 179.4° | 179.9° |
| N4 | C5 | N3 | C4 | 179.9° | 179.9° |
| C5 | N4 | C8 | H7 | 179.6° | 180.0° |
| C5 | N3 | C4 | H5 | 179.8° | 180.0° |
| N3 | C5 | N4 | H8 | 0.6° | 0.1° |
| H9 | C9 | C10 | H11 | 62.0° | 70.5° |
| H9 | C9 | C10 | H12 | 57.1° | 169.6° |
| H10 | C9 | C10 | H11 | 179.2° | 48.8° |
| H10 | C9 | C10 | H12 | 61.7° | 71.0° |
| H11 | C10 | C11 | H14 | 174.2° | 63.4° |
| H11 | C10 | C11 | H13 | 55.2° | 57.0° |
| H12 | C10 | C11 | H14 | 55.1° | 176.9° |
| H12 | C10 | C11 | H13 | 63.9° | 62.7° |
| H3 | C2 | N1 | H4 | 76.8° | 120.0° |
| H2 | C2 | N1 | H4 | 41.3° | 120.1° |
| H6 | C7 | C8 | H7 | 0.6° | 0.1° |
| H7 | C8 | N4 | H8 | 0.4° | 0.2° |
