A1BSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.43Å | 1.44Å | |
| N | C5 | trip | 1.14Å | 1.14Å | |
| C4 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C8 | sing | 1.35Å | 1.36Å | |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N3 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 125.3° | 120.0° |
| O | C1 | C7 | 114.4° | 119.9° |
| C1 | C2 | C3 | 119.4° | 120.2° |
| C2 | C1 | C7 | 120.2° | 120.1° |
| C1 | C2 | H4 | 120.3° | 119.8° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C3 | C4 | C6 | 120.2° | 119.8° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | N | 177.5° | 180.0° |
| C5 | C4 | C6 | 118.7° | 120.1° |
| C4 | C6 | C7 | 120.4° | 119.8° |
| C4 | C6 | H6 | 119.8° | 120.1° |
| C6 | C7 | C1 | 119.5° | 120.0° |
| C6 | C7 | N1 | 121.5° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.1° |
| C1 | C7 | N1 | 119.0° | 120.0° |
| C7 | N1 | C8 | 125.6° | 120.0° |
| C7 | N1 | H7 | 117.2° | 120.0° |
| N1 | C8 | O1 | 122.3° | 120.0° |
| N1 | C8 | N2 | 115.9° | 120.0° |
| C8 | N1 | H7 | 117.2° | 120.0° |
| O1 | C8 | N2 | 121.7° | 120.0° |
| C8 | N2 | C9 | 123.8° | 120.6° |
| C8 | N2 | C14 | 120.2° | 120.6° |
| N2 | C9 | C10 | 111.7° | 108.8° |
| C9 | N2 | C14 | 116.0° | 118.8° |
| N2 | C9 | H9 | 108.9° | 109.6° |
| N2 | C9 | H8 | 108.9° | 109.6° |
| C9 | C10 | C11 | 110.5° | 109.3° |
| C9 | C10 | H10 | 109.2° | 109.5° |
| C9 | C10 | H11 | 109.2° | 109.5° |
| C10 | C9 | H9 | 108.9° | 109.6° |
| C10 | C9 | H8 | 108.9° | 109.6° |
| C10 | C11 | C12 | 110.9° | 109.5° |
| C11 | C10 | H10 | 109.2° | 109.5° |
| C11 | C10 | H11 | 109.2° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C10 | C11 | H13 | 109.1° | 109.5° |
| C11 | C12 | C13 | 111.7° | 109.5° |
| C11 | C12 | C14 | 107.9° | 109.3° |
| C11 | C12 | H | 109.3° | 109.5° |
| C12 | C11 | H12 | 109.2° | 109.5° |
| C12 | C11 | H13 | 109.1° | 109.4° |
| C12 | C13 | N3 | 115.9° | 120.0° |
| C12 | C13 | O2 | 121.1° | 120.0° |
| C13 | C12 | C14 | 109.1° | 109.5° |
| C13 | C12 | H | 109.5° | 109.5° |
| N3 | C13 | O2 | 123.0° | 120.0° |
| C13 | N3 | H15 | 120.0° | 120.0° |
| C13 | N3 | H14 | 120.0° | 120.0° |
| C12 | C14 | N2 | 110.1° | 108.8° |
| C14 | C12 | H | 109.3° | 109.5° |
| C12 | C14 | H16 | 109.3° | 109.6° |
| C12 | C14 | H17 | 109.3° | 109.6° |
| N2 | C14 | H16 | 109.3° | 109.6° |
| N2 | C14 | H17 | 109.3° | 109.7° |
| H15 | N3 | H14 | 120.0° | 120.0° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.6° |
| H16 | C14 | H17 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 8.4° | 0.0° |
| C | O | C1 | C7 | 168.2° | 179.8° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C7 | 176.4° | 179.7° |
| O | C1 | C2 | C3 | 174.8° | 180.0° |
| O | C1 | C7 | C6 | 175.2° | 179.8° |
| O | C1 | C7 | N1 | 4.1° | 0.2° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 5.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C7 | C6 | 1.6° | 0.0° |
| C2 | C1 | C7 | N1 | 179.2° | 180.0° |
| C1 | C2 | C3 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 172.5° | 179.8° |
| C2 | C3 | C4 | C6 | 2.2° | 0.5° |
| C3 | C2 | C1 | C7 | 1.6° | 0.3° |
| C3 | C4 | C5 | C6 | 174.8° | 179.8° |
| C3 | C4 | C5 | N | 157.5° | 21.8° |
| C3 | C4 | C6 | C7 | 2.3° | 0.2° |
| C3 | C4 | C6 | H6 | 177.8° | 179.8° |
| C4 | C3 | C2 | H4 | 179.7° | 179.8° |
| C5 | C4 | C6 | C7 | 172.6° | 180.0° |
| C5 | C4 | C6 | H6 | 7.4° | 0.1° |
| C5 | C4 | C3 | H5 | 7.5° | 0.2° |
| N | C5 | C4 | C6 | 17.3° | 158.4° |
| C4 | C6 | C7 | H6 | 180.0° | 179.9° |
| C4 | C6 | C7 | C1 | 0.4° | 0.0° |
| C4 | C6 | C7 | N1 | 178.9° | 180.0° |
| C6 | C4 | C3 | H5 | 177.8° | 180.0° |
| C6 | C7 | C1 | N1 | 179.2° | 180.0° |
| C6 | C7 | N1 | C8 | 115.1° | 27.8° |
| C6 | C7 | N1 | H7 | 64.8° | 152.5° |
| C1 | C7 | N1 | C8 | 65.6° | 152.2° |
| C1 | C7 | N1 | H7 | 114.4° | 27.5° |
| C1 | C7 | C6 | H6 | 179.7° | 179.9° |
| C7 | C1 | C2 | H4 | 178.4° | 180.0° |
| C7 | N1 | C8 | H7 | 180.0° | 179.7° |
| C7 | N1 | C8 | O1 | 4.8° | 7.0° |
| C7 | N1 | C8 | N2 | 178.5° | 173.1° |
| N1 | C7 | C6 | H6 | 1.1° | 0.0° |
| N1 | C8 | O1 | N2 | 176.5° | 179.9° |
| N1 | C8 | N2 | C9 | 3.7° | 7.4° |
| N1 | C8 | N2 | C14 | 178.8° | 172.6° |
| O1 | C8 | N2 | C9 | 179.6° | 172.5° |
| O1 | C8 | N2 | C14 | 2.1° | 7.5° |
| O1 | C8 | N1 | H7 | 175.2° | 173.3° |
| C8 | N2 | C9 | C14 | 177.6° | 179.9° |
| C8 | N2 | C9 | C10 | 125.8° | 126.4° |
| C8 | N2 | C14 | C12 | 122.0° | 126.4° |
| N2 | C8 | N1 | H7 | 1.5° | 6.6° |
| C8 | N2 | C9 | H9 | 113.8° | 6.5° |
| C8 | N2 | C9 | H8 | 5.5° | 113.8° |
| C8 | N2 | C14 | H16 | 117.9° | 113.9° |
| C8 | N2 | C14 | H17 | 1.9° | 6.5° |
| N2 | C9 | C10 | H9 | 120.3° | 119.9° |
| N2 | C9 | C10 | H8 | 120.3° | 119.8° |
| N2 | C9 | C10 | C11 | 50.4° | 54.6° |
| C9 | N2 | C14 | C12 | 55.7° | 53.6° |
| N2 | C9 | C10 | H10 | 170.6° | 65.4° |
| N2 | C9 | C10 | H11 | 69.7° | 174.6° |
| N2 | C9 | H9 | H8 | 119.0° | 120.4° |
| C9 | N2 | C14 | H16 | 64.4° | 66.2° |
| C9 | N2 | C14 | H17 | 175.8° | 173.4° |
| C9 | C10 | C11 | H10 | 120.2° | 120.0° |
| C9 | C10 | C11 | H11 | 120.2° | 119.9° |
| C9 | C10 | C11 | C12 | 56.5° | 61.4° |
| C10 | C9 | N2 | C14 | 51.8° | 53.6° |
| C9 | C10 | H10 | H11 | 119.5° | 120.0° |
| C9 | C10 | C11 | H12 | 63.7° | 58.6° |
| C9 | C10 | C11 | H13 | 176.7° | 178.6° |
| C10 | C9 | H9 | H8 | 119.0° | 120.3° |
| C10 | C11 | C12 | H12 | 120.2° | 120.0° |
| C10 | C11 | C12 | H13 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 179.7° | 178.7° |
| C10 | C11 | C12 | C14 | 59.8° | 61.4° |
| C11 | C10 | H10 | H11 | 119.5° | 120.1° |
| C10 | C11 | C12 | H | 59.0° | 58.6° |
| C10 | C11 | H12 | H13 | 119.3° | 120.0° |
| C11 | C10 | C9 | H9 | 69.9° | 174.5° |
| C11 | C10 | C9 | H8 | 170.7° | 65.2° |
| C11 | C12 | C13 | C14 | 119.2° | 119.8° |
| C11 | C12 | C13 | H | 121.2° | 120.1° |
| C11 | C12 | C13 | N3 | 120.3° | 180.0° |
| C11 | C12 | C13 | O2 | 62.5° | 0.1° |
| C11 | C12 | C14 | H | 118.8° | 120.0° |
| C11 | C12 | C14 | N2 | 57.8° | 54.6° |
| C12 | C11 | C10 | H10 | 176.7° | 58.6° |
| C12 | C11 | C10 | H11 | 63.6° | 178.7° |
| C12 | C11 | H12 | H13 | 119.4° | 120.0° |
| C11 | C12 | C14 | H16 | 62.3° | 65.1° |
| C11 | C12 | C14 | H17 | 177.9° | 174.6° |
| C12 | C13 | N3 | O2 | 177.2° | 180.0° |
| C13 | C12 | C14 | H | 119.7° | 120.1° |
| C13 | C12 | C14 | N2 | 179.3° | 174.5° |
| C12 | C13 | N3 | H15 | 177.2° | 180.0° |
| C12 | C13 | N3 | H14 | 2.8° | 0.0° |
| C13 | C12 | C11 | H12 | 59.5° | 61.3° |
| C13 | C12 | C11 | H13 | 60.1° | 58.7° |
| C13 | C12 | C14 | H16 | 59.2° | 54.8° |
| C13 | C12 | C14 | H17 | 60.6° | 65.5° |
| N3 | C13 | C12 | C14 | 120.5° | 60.1° |
| C13 | N3 | H15 | H14 | 179.9° | 179.9° |
| N3 | C13 | C12 | H | 0.9° | 60.0° |
| O2 | C13 | C12 | C14 | 56.7° | 119.9° |
| O2 | C13 | N3 | H15 | 0.0° | 0.1° |
| O2 | C13 | N3 | H14 | 180.0° | 180.0° |
| O2 | C13 | C12 | H | 176.3° | 120.0° |
| C12 | C14 | N2 | H16 | 120.1° | 119.7° |
| C12 | C14 | N2 | H17 | 120.1° | 119.9° |
| C14 | C12 | C11 | H12 | 60.4° | 58.7° |
| C14 | C12 | C11 | H13 | 180.0° | 178.6° |
| C12 | C14 | H16 | H17 | 119.7° | 120.3° |
| N2 | C14 | C12 | H | 61.0° | 65.4° |
| C14 | N2 | C9 | H9 | 68.6° | 173.4° |
| C14 | N2 | C9 | H8 | 172.1° | 66.2° |
| N2 | C14 | H16 | H17 | 119.7° | 120.5° |
| H10 | C10 | C11 | H12 | 56.5° | 178.6° |
| H10 | C10 | C11 | H13 | 63.1° | 61.4° |
| H10 | C10 | C9 | H9 | 50.2° | 54.5° |
| H10 | C10 | C9 | H8 | 69.1° | 174.8° |
| H11 | C10 | C11 | H12 | 176.1° | 61.3° |
| H11 | C10 | C11 | H13 | 56.6° | 58.7° |
| H11 | C10 | C9 | H9 | 169.9° | 65.5° |
| H11 | C10 | C9 | H8 | 50.6° | 54.8° |
| H | C12 | C11 | H12 | 179.2° | 178.7° |
| H | C12 | C11 | H13 | 61.2° | 61.4° |
| H | C12 | C14 | H16 | 178.9° | 174.8° |
| H | C12 | C14 | H17 | 59.1° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.3° | 0.2° |
