A1BSZ
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 | 1.35Å | |
| C1 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| BR | C3 | sing | 1.89Å | 1.90Å | |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.31Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | 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 | |
| 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° | 109.4° |
| O | C1 | N | 121.1° | 119.7° |
| O | C1 | C5 | 114.4° | 119.7° |
| C1 | N | C2 | 117.6° | 121.7° |
| N | C1 | C5 | 124.4° | 120.7° |
| N | C2 | C3 | 122.1° | 120.8° |
| N | C2 | H4 | 118.9° | 119.6° |
| C2 | C3 | BR | 120.4° | 120.4° |
| C2 | C3 | C4 | 120.4° | 119.3° |
| C3 | C2 | H4 | 119.0° | 119.6° |
| BR | C3 | C4 | 119.2° | 120.3° |
| C3 | C4 | C5 | 119.3° | 118.5° |
| C3 | C4 | H5 | 120.3° | 120.8° |
| C4 | C5 | C1 | 116.1° | 119.1° |
| C4 | C5 | C6 | 119.0° | 120.5° |
| C5 | C4 | H5 | 120.4° | 120.7° |
| C1 | C5 | C6 | 124.8° | 120.5° |
| C5 | C6 | C7 | 111.8° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C5 | C6 | H7 | 108.9° | 109.4° |
| C6 | C7 | O1 | 121.8° | 120.0° |
| C6 | C7 | N1 | 116.0° | 120.0° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H7 | 108.9° | 109.5° |
| O1 | C7 | N1 | 122.3° | 120.0° |
| C7 | N1 | C8 | 124.5° | 120.6° |
| C7 | N1 | C13 | 121.4° | 120.7° |
| N1 | C8 | C9 | 110.8° | 108.8° |
| C8 | N1 | C13 | 114.1° | 118.7° |
| N1 | C8 | H9 | 109.2° | 109.6° |
| N1 | C8 | H8 | 109.2° | 109.6° |
| C8 | C9 | C10 | 110.4° | 109.3° |
| C9 | C8 | H9 | 109.1° | 109.6° |
| C9 | C8 | H8 | 109.1° | 109.6° |
| C8 | C9 | H10 | 109.3° | 109.5° |
| C8 | C9 | H11 | 109.3° | 109.5° |
| C9 | C10 | C11 | 111.5° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.5° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| C10 | C9 | H10 | 109.2° | 109.5° |
| C10 | C9 | H11 | 109.2° | 109.5° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C10 | C11 | C13 | 110.2° | 109.3° |
| C11 | C10 | H12 | 109.0° | 109.4° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C10 | C11 | H | 107.3° | 109.5° |
| C11 | C12 | N2 | 115.8° | 120.0° |
| C11 | C12 | O2 | 121.2° | 120.0° |
| C12 | C11 | C13 | 111.9° | 109.5° |
| C12 | C11 | H | 107.6° | 109.5° |
| N2 | C12 | O2 | 122.8° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C12 | N2 | H14 | 120.0° | 120.0° |
| C11 | C13 | N1 | 109.5° | 108.8° |
| C11 | C13 | H16 | 109.5° | 109.6° |
| C11 | C13 | H17 | 109.4° | 109.6° |
| C13 | C11 | H | 107.4° | 109.5° |
| N1 | C13 | H16 | 109.5° | 109.6° |
| N1 | C13 | H17 | 109.5° | 109.6° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.5° | 109.7° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.7° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.4° | 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 | O | C1 | N | 7.8° | 0.0° |
| C | O | C1 | C5 | 170.1° | 180.0° |
| 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 | N | C5 | 177.7° | 180.0° |
| O | C1 | N | C2 | 177.8° | 179.4° |
| O | C1 | C5 | C4 | 178.1° | 180.0° |
| O | C1 | C5 | C6 | 0.6° | 0.0° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | N | C2 | C3 | 0.5° | 0.9° |
| N | C1 | C5 | C4 | 0.3° | 0.1° |
| N | C1 | C5 | C6 | 177.2° | 179.9° |
| C1 | N | C2 | H4 | 179.5° | 179.7° |
| N | C2 | C3 | H4 | 180.0° | 179.4° |
| N | C2 | C3 | BR | 178.5° | 179.4° |
| N | C2 | C3 | C4 | 0.9° | 0.6° |
| C2 | N | C1 | C5 | 0.1° | 0.5° |
| C2 | C3 | BR | C4 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H5 | 179.3° | 179.7° |
| BR | C3 | C4 | C5 | 178.7° | 180.0° |
| BR | C3 | C4 | H5 | 1.3° | 0.3° |
| BR | C3 | C2 | H4 | 1.6° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C1 | 0.1° | 0.3° |
| C3 | C4 | C5 | C6 | 177.8° | 179.7° |
| C4 | C3 | C2 | H4 | 179.1° | 180.0° |
| C4 | C5 | C1 | C6 | 177.5° | 180.0° |
| C4 | C5 | C6 | C7 | 104.8° | 95.0° |
| C4 | C5 | C6 | H6 | 15.6° | 25.0° |
| C4 | C5 | C6 | H7 | 134.8° | 145.0° |
| C1 | C5 | C6 | C7 | 77.8° | 85.0° |
| C1 | C5 | C4 | H5 | 179.9° | 180.0° |
| C1 | C5 | C6 | H6 | 161.8° | 155.0° |
| C1 | C5 | C6 | H7 | 42.6° | 35.0° |
| C5 | C6 | C7 | H6 | 120.3° | 120.0° |
| C5 | C6 | C7 | H7 | 120.3° | 120.0° |
| C5 | C6 | C7 | O1 | 0.3° | 0.0° |
| C5 | C6 | C7 | N1 | 179.1° | 180.0° |
| C6 | C5 | C4 | H5 | 2.2° | 0.0° |
| C5 | C6 | H6 | H7 | 118.9° | 119.9° |
| C6 | C7 | O1 | N1 | 178.7° | 180.0° |
| C6 | C7 | N1 | C8 | 3.8° | 0.0° |
| C6 | C7 | N1 | C13 | 174.8° | 179.7° |
| C7 | C6 | H6 | H7 | 119.0° | 120.1° |
| O1 | C7 | N1 | C8 | 174.9° | 180.0° |
| O1 | C7 | N1 | C13 | 6.5° | 0.2° |
| O1 | C7 | C6 | H6 | 120.0° | 120.0° |
| O1 | C7 | C6 | H7 | 120.7° | 120.0° |
| C7 | N1 | C8 | C13 | 178.7° | 179.8° |
| C7 | N1 | C8 | C9 | 120.2° | 126.1° |
| C7 | N1 | C13 | C11 | 119.8° | 126.2° |
| N1 | C7 | C6 | H6 | 58.8° | 60.0° |
| N1 | C7 | C6 | H7 | 60.6° | 60.0° |
| C7 | N1 | C8 | H9 | 119.6° | 114.1° |
| C7 | N1 | C8 | H8 | 0.0° | 6.3° |
| C7 | N1 | C13 | H16 | 120.2° | 6.4° |
| C7 | N1 | C13 | H17 | 0.2° | 114.1° |
| N1 | C8 | C9 | H9 | 120.2° | 119.8° |
| N1 | C8 | C9 | H8 | 120.2° | 119.8° |
| N1 | C8 | C9 | C10 | 53.9° | 54.7° |
| C8 | N1 | C13 | C11 | 59.0° | 53.6° |
| N1 | C8 | H9 | H8 | 119.4° | 120.3° |
| C8 | N1 | C13 | H16 | 61.0° | 173.4° |
| C8 | N1 | C13 | H17 | 179.0° | 66.2° |
| N1 | C8 | C9 | H10 | 174.0° | 174.6° |
| N1 | C8 | C9 | H11 | 66.2° | 65.3° |
| C8 | C9 | C10 | H10 | 120.1° | 119.9° |
| C8 | C9 | C10 | H11 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 53.4° | 61.4° |
| C9 | C8 | N1 | C13 | 58.5° | 53.6° |
| C9 | C8 | H9 | H8 | 119.4° | 120.4° |
| C8 | C9 | C10 | H12 | 66.9° | 178.6° |
| C8 | C9 | C10 | H13 | 173.7° | 58.6° |
| C8 | C9 | H10 | H11 | 119.6° | 120.1° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 179.8° | 178.7° |
| C9 | C10 | C11 | C13 | 54.5° | 61.4° |
| C10 | C9 | C8 | H9 | 66.3° | 65.1° |
| C10 | C9 | C8 | H8 | 174.1° | 174.5° |
| C9 | C10 | H12 | H13 | 119.1° | 120.0° |
| C9 | C10 | C11 | H | 62.2° | 58.6° |
| C10 | C9 | H10 | H11 | 119.6° | 120.1° |
| C10 | C11 | C12 | C13 | 124.4° | 119.9° |
| C10 | C11 | C12 | H | 117.8° | 120.1° |
| C10 | C11 | C12 | N2 | 112.1° | 180.0° |
| C10 | C11 | C12 | O2 | 72.9° | 0.0° |
| C10 | C11 | C13 | H | 116.7° | 119.9° |
| C10 | C11 | C13 | N1 | 55.7° | 54.6° |
| C11 | C10 | H12 | H13 | 119.1° | 120.0° |
| C10 | C11 | C13 | H16 | 64.3° | 174.4° |
| C10 | C11 | C13 | H17 | 175.7° | 65.1° |
| C11 | C10 | C9 | H10 | 173.6° | 178.7° |
| C11 | C10 | C9 | H11 | 66.7° | 58.6° |
| C11 | C12 | N2 | O2 | 174.9° | 180.0° |
| C12 | C11 | C13 | H | 117.9° | 120.1° |
| C12 | C11 | C13 | N1 | 178.8° | 174.6° |
| C12 | C11 | C10 | H12 | 59.6° | 58.7° |
| C12 | C11 | C10 | H13 | 59.9° | 61.3° |
| C12 | C11 | C13 | H16 | 61.1° | 65.6° |
| C12 | C11 | C13 | H17 | 58.8° | 54.8° |
| C11 | C12 | N2 | H15 | 174.9° | 180.0° |
| C11 | C12 | N2 | H14 | 5.1° | 0.0° |
| N2 | C12 | C11 | C13 | 123.5° | 60.2° |
| C12 | N2 | H15 | H14 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 5.7° | 59.9° |
| O2 | C12 | C11 | C13 | 51.6° | 119.8° |
| O2 | C12 | N2 | H15 | 0.0° | 0.0° |
| O2 | C12 | N2 | H14 | 180.0° | 180.0° |
| O2 | C12 | C11 | H | 169.4° | 120.1° |
| C11 | C13 | N1 | H16 | 120.0° | 119.8° |
| C11 | C13 | N1 | H17 | 120.0° | 119.8° |
| C13 | C11 | C10 | H12 | 65.8° | 178.6° |
| C13 | C11 | C10 | H13 | 174.8° | 58.7° |
| C11 | C13 | H16 | H17 | 119.9° | 120.4° |
| C13 | N1 | C8 | H9 | 61.7° | 66.2° |
| C13 | N1 | C8 | H8 | 178.7° | 173.4° |
| N1 | C13 | H16 | H17 | 120.0° | 120.4° |
| N1 | C13 | C11 | H | 61.0° | 65.3° |
| H9 | C8 | C9 | H10 | 53.8° | 54.8° |
| H9 | C8 | C9 | H11 | 173.6° | 174.9° |
| H8 | C8 | C9 | H10 | 65.8° | 65.6° |
| H8 | C8 | C9 | H11 | 54.0° | 54.5° |
| H12 | C10 | C11 | H | 177.5° | 61.4° |
| H12 | C10 | C9 | H10 | 53.3° | 58.7° |
| H12 | C10 | C9 | H11 | 173.0° | 61.4° |
| H13 | C10 | C11 | H | 58.0° | 178.6° |
| H13 | C10 | C9 | H10 | 66.1° | 61.3° |
| H13 | C10 | C9 | H11 | 53.6° | 178.6° |
| H16 | C13 | C11 | H | 179.0° | 54.5° |
| H17 | C13 | C11 | H | 59.0° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
