A1BSN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| C5 | N | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | O1 | doub | 1.21Å | 1.24Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| N | C11 | sing | 1.47Å | 1.47Å | |
| C12 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.3° | 119.6° |
| C | C1 | N2 | 117.2° | 119.6° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.4° | 119.2° |
| C2 | C1 | N2 | 121.5° | 120.7° |
| C1 | C2 | H4 | 119.8° | 120.4° |
| C2 | C3 | C4 | 120.6° | 120.8° |
| C2 | C3 | C12 | 117.6° | 118.4° |
| C3 | C2 | H4 | 119.8° | 120.4° |
| C3 | C4 | C5 | 111.0° | 109.4° |
| C4 | C3 | C12 | 121.7° | 120.8° |
| C3 | C4 | H6 | 109.1° | 109.4° |
| C3 | C4 | H5 | 109.1° | 109.4° |
| C4 | C5 | O | 120.7° | 120.0° |
| C4 | C5 | N | 117.1° | 120.0° |
| C5 | C4 | H6 | 109.1° | 109.5° |
| C5 | C4 | H5 | 109.1° | 109.5° |
| O | C5 | N | 122.1° | 120.0° |
| C5 | N | C6 | 125.8° | 120.6° |
| C5 | N | C11 | 121.1° | 120.7° |
| N | C6 | C7 | 110.7° | 108.8° |
| C6 | N | C11 | 113.1° | 118.7° |
| N | C6 | H8 | 109.2° | 109.5° |
| N | C6 | H7 | 109.2° | 109.7° |
| C6 | C7 | C8 | 110.7° | 109.3° |
| C7 | C6 | H8 | 109.1° | 109.6° |
| C7 | C6 | H7 | 109.1° | 109.6° |
| C6 | C7 | H9 | 109.2° | 109.5° |
| C6 | C7 | H10 | 109.1° | 109.5° |
| C7 | C8 | C9 | 111.7° | 109.5° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| C8 | C7 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 108.9° | 109.4° |
| C7 | C8 | H12 | 108.9° | 109.5° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C8 | C9 | C11 | 108.8° | 109.3° |
| C9 | C8 | H11 | 108.9° | 109.5° |
| C9 | C8 | H12 | 108.9° | 109.4° |
| C8 | C9 | H | 108.8° | 109.5° |
| C9 | C10 | N1 | 116.1° | 120.0° |
| C9 | C10 | O1 | 121.1° | 120.0° |
| C10 | C9 | C11 | 109.6° | 109.5° |
| C10 | C9 | H | 109.1° | 109.5° |
| N1 | C10 | O1 | 122.7° | 120.0° |
| C10 | N1 | H14 | 120.0° | 120.0° |
| C10 | N1 | H13 | 120.0° | 120.0° |
| C9 | C11 | N | 110.1° | 108.8° |
| C11 | C9 | H | 108.9° | 109.5° |
| C9 | C11 | H15 | 109.3° | 109.6° |
| C9 | C11 | H16 | 109.3° | 109.5° |
| N | C11 | H15 | 109.3° | 109.6° |
| N | C11 | H16 | 109.3° | 109.7° |
| C3 | C12 | C13 | 119.2° | 119.2° |
| C3 | C12 | H17 | 120.4° | 120.4° |
| C12 | C13 | N2 | 123.4° | 120.8° |
| C12 | C13 | H18 | 118.3° | 119.6° |
| C13 | C12 | H17 | 120.4° | 120.4° |
| C13 | N2 | C1 | 117.9° | 121.7° |
| N2 | C13 | H18 | 118.3° | 119.6° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H8 | C6 | H7 | 109.5° | 109.6° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.6° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N2 | 179.1° | 179.8° |
| C | C1 | C2 | C3 | 179.1° | 180.0° |
| C | C1 | N2 | C13 | 178.6° | 179.8° |
| C | C1 | C2 | H4 | 1.0° | 0.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 176.7° | 180.0° |
| C1 | C2 | C3 | C12 | 0.3° | 0.4° |
| C2 | C1 | N2 | C13 | 0.5° | 0.0° |
| C2 | C1 | C | H2 | 179.1° | 90.0° |
| C2 | C1 | C | H1 | 59.1° | 150.0° |
| C2 | C1 | C | H3 | 60.9° | 30.0° |
| C2 | C3 | C4 | C12 | 176.8° | 179.5° |
| C2 | C3 | C4 | C5 | 53.0° | 90.0° |
| C2 | C3 | C12 | C13 | 1.0° | 0.5° |
| C3 | C2 | C1 | N2 | 0.0° | 0.2° |
| C2 | C3 | C4 | H6 | 173.2° | 30.0° |
| C2 | C3 | C4 | H5 | 67.2° | 150.0° |
| C2 | C3 | C12 | H17 | 179.0° | 179.5° |
| C3 | C4 | C5 | H6 | 120.2° | 119.9° |
| C3 | C4 | C5 | H5 | 120.2° | 120.0° |
| C3 | C4 | C5 | O | 36.7° | 0.0° |
| C3 | C4 | C5 | N | 142.5° | 180.0° |
| C4 | C3 | C12 | C13 | 175.9° | 180.0° |
| C3 | C4 | H6 | H5 | 119.3° | 119.9° |
| C4 | C3 | C2 | H4 | 3.4° | 0.0° |
| C4 | C3 | C12 | H17 | 4.1° | 0.0° |
| C4 | C5 | O | N | 179.2° | 180.0° |
| C4 | C5 | N | C6 | 0.6° | 0.0° |
| C4 | C5 | N | C11 | 178.4° | 180.0° |
| C5 | C4 | C3 | C12 | 123.8° | 90.5° |
| C5 | C4 | H6 | H5 | 119.3° | 120.1° |
| O | C5 | N | C6 | 179.8° | 180.0° |
| O | C5 | N | C11 | 0.9° | 0.1° |
| O | C5 | C4 | H6 | 83.5° | 119.9° |
| O | C5 | C4 | H5 | 157.0° | 120.0° |
| C5 | N | C6 | C11 | 179.0° | 179.9° |
| C5 | N | C6 | C7 | 120.9° | 126.4° |
| C5 | N | C11 | C9 | 118.1° | 126.4° |
| N | C5 | C4 | H6 | 97.3° | 60.1° |
| N | C5 | C4 | H5 | 22.3° | 60.1° |
| C5 | N | C6 | H8 | 119.0° | 6.6° |
| C5 | N | C6 | H7 | 0.7° | 113.7° |
| C5 | N | C11 | H15 | 121.9° | 113.8° |
| C5 | N | C11 | H16 | 2.0° | 6.6° |
| N | C6 | C7 | H8 | 120.2° | 119.7° |
| N | C6 | C7 | H7 | 120.2° | 119.9° |
| N | C6 | C7 | C8 | 53.1° | 54.7° |
| C6 | N | C11 | C9 | 61.0° | 53.7° |
| N | C6 | H8 | H7 | 119.5° | 120.4° |
| N | C6 | C7 | H9 | 173.3° | 174.6° |
| N | C6 | C7 | H10 | 67.1° | 65.3° |
| C6 | N | C11 | H15 | 59.1° | 66.2° |
| C6 | N | C11 | H16 | 178.9° | 173.5° |
| C6 | C7 | C8 | H9 | 120.2° | 120.0° |
| C6 | C7 | C8 | H10 | 120.2° | 119.9° |
| C6 | C7 | C8 | C9 | 53.2° | 61.4° |
| C7 | C6 | N | C11 | 58.1° | 53.7° |
| C7 | C6 | H8 | H7 | 119.4° | 120.4° |
| C6 | C7 | H9 | H10 | 119.4° | 120.1° |
| C6 | C7 | C8 | H11 | 67.2° | 58.6° |
| C6 | C7 | C8 | H12 | 173.5° | 178.6° |
| C7 | C8 | C9 | H11 | 120.4° | 120.0° |
| C7 | C8 | C9 | H12 | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 176.3° | 178.7° |
| C7 | C8 | C9 | C11 | 55.2° | 61.4° |
| C8 | C7 | C6 | H8 | 67.1° | 174.4° |
| C8 | C7 | C6 | H7 | 173.3° | 65.3° |
| C8 | C7 | H9 | H10 | 119.4° | 120.1° |
| C7 | C8 | H11 | H12 | 119.0° | 120.0° |
| C7 | C8 | C9 | H | 63.4° | 58.6° |
| C8 | C9 | C10 | C11 | 120.6° | 119.8° |
| C8 | C9 | C10 | H | 120.2° | 120.1° |
| C8 | C9 | C10 | N1 | 109.4° | 180.0° |
| C8 | C9 | C10 | O1 | 71.0° | 0.0° |
| C8 | C9 | C11 | H | 118.4° | 120.0° |
| C8 | C9 | C11 | N | 57.9° | 54.7° |
| C9 | C8 | C7 | H9 | 173.4° | 178.7° |
| C9 | C8 | C7 | H10 | 67.0° | 58.6° |
| C9 | C8 | H11 | H12 | 119.0° | 120.0° |
| C8 | C9 | C11 | H15 | 62.2° | 65.1° |
| C8 | C9 | C11 | H16 | 178.0° | 174.6° |
| C9 | C10 | N1 | O1 | 179.6° | 180.0° |
| C10 | C9 | C11 | H | 119.3° | 120.0° |
| C10 | C9 | C11 | N | 179.8° | 174.6° |
| C9 | C10 | N1 | H14 | 179.6° | 180.0° |
| C9 | C10 | N1 | H13 | 0.4° | 0.3° |
| C10 | C9 | C8 | H11 | 55.9° | 61.3° |
| C10 | C9 | C8 | H12 | 63.4° | 58.7° |
| C10 | C9 | C11 | H15 | 60.1° | 54.8° |
| C10 | C9 | C11 | H16 | 59.8° | 65.5° |
| N1 | C10 | C9 | C11 | 130.1° | 60.1° |
| C10 | N1 | H14 | H13 | 180.0° | 179.7° |
| N1 | C10 | C9 | H | 10.9° | 59.9° |
| O1 | C10 | C9 | C11 | 49.6° | 119.8° |
| O1 | C10 | N1 | H14 | 0.0° | 0.1° |
| O1 | C10 | N1 | H13 | 180.0° | 179.7° |
| O1 | C10 | C9 | H | 168.8° | 120.1° |
| C9 | C11 | N | H15 | 120.1° | 119.8° |
| C9 | C11 | N | H16 | 120.1° | 119.8° |
| C11 | C9 | C8 | H11 | 65.2° | 58.6° |
| C11 | C9 | C8 | H12 | 175.5° | 178.6° |
| C9 | C11 | H15 | H16 | 119.7° | 120.2° |
| C11 | N | C6 | H8 | 62.1° | 173.5° |
| C11 | N | C6 | H7 | 178.3° | 66.2° |
| N | C11 | C9 | H | 60.6° | 65.3° |
| N | C11 | H15 | H16 | 119.7° | 120.5° |
| C3 | C12 | C13 | H17 | 180.0° | 180.0° |
| C3 | C12 | C13 | N2 | 1.6° | 0.3° |
| C12 | C3 | C4 | H6 | 3.6° | 149.5° |
| C12 | C3 | C4 | H5 | 116.0° | 29.5° |
| C3 | C12 | C13 | H18 | 178.5° | 179.9° |
| C12 | C3 | C2 | H4 | 179.7° | 179.5° |
| C12 | C13 | N2 | H18 | 180.0° | 179.7° |
| C12 | C13 | N2 | C1 | 1.3° | 0.0° |
| N2 | C13 | C12 | H17 | 178.5° | 179.7° |
| C1 | N2 | C13 | H18 | 178.8° | 179.7° |
| N2 | C1 | C2 | H4 | 180.0° | 179.8° |
| N2 | C1 | C | H2 | 0.0° | 89.8° |
| N2 | C1 | C | H1 | 120.0° | 30.2° |
| N2 | C1 | C | H3 | 120.0° | 150.2° |
| H8 | C6 | C7 | H9 | 53.1° | 65.7° |
| H8 | C6 | C7 | H10 | 172.7° | 54.4° |
| H7 | C6 | C7 | H9 | 66.5° | 54.7° |
| H7 | C6 | C7 | H10 | 53.1° | 174.8° |
| H9 | C7 | C8 | H11 | 53.0° | 61.3° |
| H9 | C7 | C8 | H12 | 66.3° | 58.6° |
| H10 | C7 | C8 | H11 | 172.7° | 178.6° |
| H10 | C7 | C8 | H12 | 53.3° | 61.5° |
| H11 | C8 | C9 | H | 176.3° | 178.6° |
| H12 | C8 | C9 | H | 56.9° | 61.4° |
| H18 | C13 | C12 | H17 | 1.5° | 0.1° |
| H | C9 | C11 | H15 | 179.3° | 174.8° |
| H | C9 | C11 | H16 | 59.5° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
