A1BQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C1 | N | doub | 1.32Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N3 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C12 | 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 | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | 117.4° | 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 | 120.7° | 119.7° |
| O | C1 | C5 | 116.2° | 119.8° |
| C1 | N | C2 | 117.3° | 121.7° |
| N | C1 | C5 | 123.0° | 120.5° |
| N | C2 | C3 | 124.4° | 121.0° |
| N | C2 | H4 | 117.8° | 119.5° |
| C2 | C3 | C4 | 118.8° | 119.3° |
| C2 | C3 | H5 | 120.6° | 120.4° |
| C3 | C2 | H4 | 117.8° | 119.5° |
| C3 | C4 | C5 | 118.8° | 118.4° |
| C3 | C4 | H6 | 120.6° | 120.8° |
| C4 | C3 | H5 | 120.6° | 120.3° |
| C4 | C5 | C1 | 117.6° | 119.0° |
| C4 | C5 | N1 | 122.9° | 120.5° |
| C5 | C4 | H6 | 120.6° | 120.8° |
| C1 | C5 | N1 | 119.4° | 120.5° |
| C5 | N1 | C6 | 122.4° | 120.0° |
| C5 | N1 | H7 | 118.8° | 120.0° |
| N1 | C6 | O1 | 122.4° | 120.0° |
| N1 | C6 | N2 | 116.3° | 120.0° |
| C6 | N1 | H7 | 118.8° | 120.0° |
| O1 | C6 | N2 | 121.3° | 120.0° |
| C6 | N2 | C7 | 123.9° | 120.6° |
| C6 | N2 | C12 | 119.9° | 120.6° |
| N2 | C7 | C8 | 111.9° | 108.8° |
| C7 | N2 | C12 | 115.9° | 118.7° |
| N2 | C7 | H8 | 108.9° | 109.6° |
| N2 | C7 | H9 | 108.9° | 109.7° |
| C7 | C8 | C9 | 111.0° | 109.3° |
| C8 | C7 | H8 | 108.9° | 109.6° |
| C8 | C7 | H9 | 108.9° | 109.6° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | C10 | 110.2° | 109.5° |
| C9 | C8 | H10 | 109.1° | 109.5° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.3° | 109.5° |
| C8 | C9 | H13 | 109.3° | 109.4° |
| C9 | C10 | C11 | 112.2° | 109.5° |
| C9 | C10 | C12 | 109.5° | 109.3° |
| C9 | C10 | H | 107.9° | 109.5° |
| C10 | C9 | H12 | 109.3° | 109.5° |
| C10 | C9 | H13 | 109.3° | 109.4° |
| C10 | C11 | N3 | 115.7° | 120.0° |
| C10 | C11 | O2 | 121.4° | 120.0° |
| C11 | C10 | C12 | 111.0° | 109.5° |
| C11 | C10 | H | 108.2° | 109.4° |
| N3 | C11 | O2 | 122.9° | 120.0° |
| C11 | N3 | H15 | 120.0° | 120.0° |
| C11 | N3 | H14 | 120.0° | 120.0° |
| C10 | C12 | N2 | 110.2° | 108.8° |
| C12 | C10 | H | 108.0° | 109.5° |
| C10 | C12 | H16 | 109.3° | 109.6° |
| C10 | C12 | H17 | 109.3° | 109.6° |
| N2 | C12 | H16 | 109.3° | 109.6° |
| N2 | C12 | H17 | 109.3° | 109.7° |
| H15 | N3 | H14 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.4° | 109.6° |
| H10 | C8 | H11 | 109.4° | 109.6° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | N | 2.5° | 0.0° |
| C | O | C1 | C5 | 174.6° | 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 | 176.9° | 179.9° |
| O | C1 | N | C2 | 178.1° | 179.4° |
| O | C1 | C5 | C4 | 176.7° | 180.0° |
| O | C1 | C5 | N1 | 1.8° | 0.1° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| C1 | N | C2 | C3 | 2.9° | 0.9° |
| N | C1 | C5 | C4 | 0.3° | 0.1° |
| N | C1 | C5 | N1 | 178.8° | 180.0° |
| C1 | N | C2 | H4 | 177.1° | 179.7° |
| N | C2 | C3 | H4 | 180.0° | 179.4° |
| N | C2 | C3 | C4 | 2.9° | 0.6° |
| C2 | N | C1 | C5 | 1.2° | 0.5° |
| N | C2 | C3 | H5 | 177.1° | 179.5° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H6 | 178.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C1 | 0.4° | 0.3° |
| C3 | C4 | C5 | N1 | 178.8° | 179.8° |
| C4 | C3 | C2 | H4 | 177.1° | 180.0° |
| C4 | C5 | C1 | N1 | 178.5° | 179.9° |
| C4 | C5 | N1 | C6 | 114.3° | 16.6° |
| C4 | C5 | N1 | H7 | 65.7° | 163.7° |
| C5 | C4 | C3 | H5 | 178.9° | 179.9° |
| C1 | C5 | N1 | C6 | 67.3° | 163.5° |
| C1 | C5 | N1 | H7 | 112.7° | 16.2° |
| C1 | C5 | C4 | H6 | 179.6° | 179.9° |
| C5 | N1 | C6 | H7 | 180.0° | 179.7° |
| C5 | N1 | C6 | O1 | 2.9° | 2.4° |
| C5 | N1 | C6 | N2 | 177.7° | 177.5° |
| N1 | C5 | C4 | H6 | 1.2° | 0.0° |
| N1 | C6 | O1 | N2 | 179.3° | 180.0° |
| N1 | C6 | N2 | C7 | 10.4° | 4.1° |
| N1 | C6 | N2 | C12 | 176.8° | 176.0° |
| O1 | C6 | N2 | C7 | 170.3° | 176.0° |
| O1 | C6 | N2 | C12 | 2.5° | 4.0° |
| O1 | C6 | N1 | H7 | 177.1° | 177.9° |
| C6 | N2 | C7 | C12 | 173.1° | 180.0° |
| C6 | N2 | C7 | C8 | 121.6° | 126.3° |
| C6 | N2 | C12 | C10 | 118.8° | 126.4° |
| N2 | C6 | N1 | H7 | 2.3° | 2.1° |
| C6 | N2 | C7 | H8 | 118.0° | 6.6° |
| C6 | N2 | C7 | H9 | 1.2° | 113.8° |
| C6 | N2 | C12 | H16 | 121.1° | 113.9° |
| C6 | N2 | C12 | H17 | 1.3° | 6.5° |
| N2 | C7 | C8 | H8 | 120.4° | 119.8° |
| N2 | C7 | C8 | H9 | 120.4° | 119.9° |
| N2 | C7 | C8 | C9 | 50.7° | 54.7° |
| C7 | N2 | C12 | C10 | 54.6° | 53.6° |
| N2 | C7 | H8 | H9 | 118.9° | 120.4° |
| N2 | C7 | C8 | H10 | 171.0° | 174.6° |
| N2 | C7 | C8 | H11 | 69.5° | 65.3° |
| C7 | N2 | C12 | H16 | 65.5° | 66.2° |
| C7 | N2 | C12 | H17 | 174.7° | 173.4° |
| C7 | C8 | C9 | H10 | 120.2° | 119.9° |
| C7 | C8 | C9 | H11 | 120.2° | 119.9° |
| C7 | C8 | C9 | C10 | 55.6° | 61.4° |
| C8 | C7 | N2 | C12 | 51.5° | 53.6° |
| C8 | C7 | H8 | H9 | 118.9° | 120.3° |
| C7 | C8 | H10 | H11 | 119.3° | 120.1° |
| C7 | C8 | C9 | H12 | 64.5° | 58.7° |
| C7 | C8 | C9 | H13 | 175.7° | 178.6° |
| C8 | C9 | C10 | H12 | 120.1° | 120.1° |
| C8 | C9 | C10 | H13 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 177.6° | 178.6° |
| C8 | C9 | C10 | C12 | 58.7° | 61.4° |
| C9 | C8 | C7 | H8 | 69.6° | 174.4° |
| C9 | C8 | C7 | H9 | 171.1° | 65.3° |
| C9 | C8 | H10 | H11 | 119.3° | 120.1° |
| C8 | C9 | C10 | H | 58.6° | 58.6° |
| C8 | C9 | H12 | H13 | 119.7° | 120.0° |
| C9 | C10 | C11 | C12 | 122.9° | 119.9° |
| C9 | C10 | C11 | H | 118.8° | 120.1° |
| C9 | C10 | C11 | N3 | 110.3° | 179.9° |
| C9 | C10 | C11 | O2 | 72.8° | 0.1° |
| C9 | C10 | C12 | H | 117.2° | 120.0° |
| C9 | C10 | C12 | N2 | 56.9° | 54.6° |
| C10 | C9 | C8 | H10 | 175.8° | 178.7° |
| C10 | C9 | C8 | H11 | 64.7° | 58.5° |
| C10 | C9 | H12 | H13 | 119.7° | 119.9° |
| C9 | C10 | C12 | H16 | 63.2° | 65.1° |
| C9 | C10 | C12 | H17 | 177.0° | 174.6° |
| C10 | C11 | N3 | O2 | 176.8° | 180.0° |
| C11 | C10 | C12 | H | 118.4° | 120.0° |
| C11 | C10 | C12 | N2 | 178.7° | 174.6° |
| C10 | C11 | N3 | H15 | 176.8° | 0.1° |
| C10 | C11 | N3 | H14 | 3.2° | 180.0° |
| C11 | C10 | C9 | H12 | 62.3° | 61.3° |
| C11 | C10 | C9 | H13 | 57.5° | 58.7° |
| C11 | C10 | C12 | H16 | 61.2° | 54.9° |
| C11 | C10 | C12 | H17 | 58.6° | 65.5° |
| N3 | C11 | C10 | C12 | 126.8° | 60.0° |
| C11 | N3 | H15 | H14 | 180.0° | 179.9° |
| N3 | C11 | C10 | H | 8.5° | 60.0° |
| O2 | C11 | C10 | C12 | 50.1° | 119.9° |
| O2 | C11 | N3 | H15 | 0.0° | 180.0° |
| O2 | C11 | N3 | H14 | 180.0° | 0.0° |
| O2 | C11 | C10 | H | 168.4° | 120.0° |
| C10 | C12 | N2 | H16 | 120.1° | 119.7° |
| C10 | C12 | N2 | H17 | 120.1° | 119.9° |
| C12 | C10 | C9 | H12 | 61.4° | 58.7° |
| C12 | C10 | C9 | H13 | 178.8° | 178.6° |
| C10 | C12 | H16 | H17 | 119.7° | 120.3° |
| C12 | N2 | C7 | H8 | 68.9° | 173.4° |
| C12 | N2 | C7 | H9 | 171.8° | 66.2° |
| N2 | C12 | C10 | H | 60.3° | 65.4° |
| N2 | C12 | H16 | H17 | 119.6° | 120.4° |
| H6 | C4 | C3 | H5 | 1.1° | 0.2° |
| H8 | C7 | C8 | H10 | 50.6° | 65.7° |
| H8 | C7 | C8 | H11 | 170.1° | 54.5° |
| H9 | C7 | C8 | H10 | 68.7° | 54.6° |
| H9 | C7 | C8 | H11 | 50.8° | 174.8° |
| H10 | C8 | C9 | H12 | 55.7° | 61.2° |
| H10 | C8 | C9 | H13 | 64.1° | 58.8° |
| H11 | C8 | C9 | H12 | 175.2° | 178.6° |
| H11 | C8 | C9 | H13 | 55.4° | 61.4° |
| H | C10 | C9 | H12 | 178.7° | 178.7° |
| H | C10 | C9 | H13 | 61.5° | 61.4° |
| H | C10 | C12 | H16 | 179.6° | 174.9° |
| H | C10 | C12 | H17 | 59.8° | 54.5° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 2.9° | 0.1° |
