A1BQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.51Å | |
| C2 | O | doub | 1.22Å | 1.23Å | |
| N2 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.34Å | 1.34Å | Aromatic |
| C6 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| O1 | C7 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | N3 | doub | 1.30Å | 1.29Å | Aromatic |
| N3 | C5 | sing | 1.34Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 120.3° | 124.4° |
| C | N | C12 | 128.2° | 124.3° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.4° |
| N | N1 | C1 | 106.7° | 112.0° |
| N1 | N | C12 | 111.1° | 111.4° |
| N1 | C1 | C2 | 119.6° | 126.8° |
| N1 | C1 | C8 | 110.9° | 106.2° |
| C1 | C2 | O | 120.5° | 120.0° |
| C1 | C2 | N2 | 115.5° | 120.0° |
| C2 | C1 | C8 | 129.3° | 126.9° |
| O | C2 | N2 | 123.9° | 120.0° |
| C2 | N2 | C3 | 122.4° | 120.0° |
| C2 | N2 | H3 | 118.8° | 120.0° |
| N2 | C3 | C4 | 112.2° | 109.4° |
| C3 | N2 | H3 | 118.8° | 120.0° |
| N2 | C3 | H5 | 108.8° | 109.4° |
| N2 | C3 | H4 | 108.8° | 109.5° |
| C3 | C4 | C5 | 113.9° | 109.5° |
| C3 | C4 | H6 | 108.4° | 109.5° |
| C3 | C4 | H7 | 108.4° | 109.5° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | C3 | H4 | 108.8° | 109.5° |
| C4 | C5 | C6 | 129.7° | 126.1° |
| C4 | C5 | N3 | 121.7° | 126.1° |
| C5 | C4 | H6 | 108.4° | 109.5° |
| C5 | C4 | H7 | 108.4° | 109.5° |
| C5 | C6 | O1 | 108.8° | 107.1° |
| C6 | C5 | N3 | 108.5° | 107.7° |
| C5 | C6 | H8 | 125.6° | 126.5° |
| C6 | O1 | C7 | 103.1° | 107.7° |
| O1 | C6 | H8 | 125.6° | 126.4° |
| O1 | C7 | N3 | 115.4° | 108.7° |
| O1 | C7 | H9 | 122.3° | 125.7° |
| C7 | N3 | C5 | 104.1° | 108.7° |
| N3 | C7 | H9 | 122.3° | 125.6° |
| C1 | C8 | C9 | 139.1° | 135.8° |
| C1 | C8 | C12 | 104.1° | 104.5° |
| C8 | C9 | C10 | 119.0° | 117.9° |
| C9 | C8 | C12 | 116.7° | 119.7° |
| C8 | C9 | H10 | 120.5° | 121.1° |
| C9 | C10 | C11 | 119.1° | 119.4° |
| C9 | C10 | H11 | 120.4° | 120.3° |
| C10 | C9 | H10 | 120.5° | 121.0° |
| C10 | C11 | N4 | 124.0° | 121.6° |
| C11 | C10 | H11 | 120.5° | 120.3° |
| C10 | C11 | H12 | 118.0° | 119.2° |
| C11 | N4 | C12 | 115.3° | 121.5° |
| N4 | C11 | H12 | 118.0° | 119.1° |
| N4 | C12 | C8 | 125.8° | 119.8° |
| N4 | C12 | N | 126.9° | 134.4° |
| C8 | C12 | N | 107.2° | 105.8° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.4° |
| H5 | C3 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C12 | 173.1° | 180.0° |
| C | N | N1 | C1 | 172.0° | 180.0° |
| C | N | C12 | N4 | 6.2° | 0.0° |
| C | N | C12 | C8 | 172.0° | 180.0° |
| N | C | H1 | H | 120.0° | 120.1° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 119.9° |
| N | N1 | C1 | C2 | 173.9° | 179.9° |
| N | N1 | C1 | C8 | 1.4° | 0.0° |
| N1 | N | C12 | N4 | 178.6° | 180.0° |
| N1 | N | C12 | C8 | 0.4° | 0.0° |
| N1 | N | C | H1 | 0.0° | 90.0° |
| N1 | N | C | H | 120.0° | 149.9° |
| N1 | N | C | H2 | 120.0° | 30.0° |
| N1 | C1 | C2 | C8 | 174.3° | 179.9° |
| N1 | C1 | C2 | O | 163.4° | 180.0° |
| N1 | C1 | C2 | N2 | 15.5° | 0.1° |
| N1 | C1 | C8 | C9 | 177.7° | 180.0° |
| N1 | C1 | C8 | C12 | 1.1° | 0.0° |
| C1 | N1 | N | C12 | 1.1° | 0.0° |
| C1 | C2 | O | N2 | 178.8° | 179.9° |
| C1 | C2 | N2 | C3 | 173.7° | 179.9° |
| C2 | C1 | C8 | C9 | 3.0° | 0.1° |
| C2 | C1 | C8 | C12 | 173.6° | 179.9° |
| C1 | C2 | N2 | H3 | 6.4° | 0.0° |
| O | C2 | N2 | C3 | 5.2° | 0.0° |
| O | C2 | C1 | C8 | 10.9° | 0.1° |
| O | C2 | N2 | H3 | 174.8° | 179.9° |
| C2 | N2 | C3 | H3 | 180.0° | 179.9° |
| C2 | N2 | C3 | C4 | 149.4° | 180.0° |
| N2 | C2 | C1 | C8 | 170.2° | 180.0° |
| C2 | N2 | C3 | H5 | 29.0° | 60.0° |
| C2 | N2 | C3 | H4 | 90.1° | 60.0° |
| N2 | C3 | C4 | H5 | 120.4° | 119.9° |
| N2 | C3 | C4 | H4 | 120.4° | 120.1° |
| N2 | C3 | C4 | C5 | 73.1° | 179.9° |
| N2 | C3 | C4 | H6 | 166.2° | 60.1° |
| N2 | C3 | C4 | H7 | 47.6° | 60.0° |
| N2 | C3 | H5 | H4 | 118.7° | 120.0° |
| C3 | C4 | C5 | H6 | 120.6° | 120.0° |
| C3 | C4 | C5 | H7 | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 132.9° | 125.0° |
| C3 | C4 | C5 | N3 | 47.4° | 55.0° |
| C3 | C4 | H6 | H7 | 118.0° | 120.0° |
| C4 | C3 | N2 | H3 | 30.5° | 0.1° |
| C4 | C3 | H5 | H4 | 118.8° | 120.0° |
| C4 | C5 | C6 | N3 | 179.7° | 179.9° |
| C4 | C5 | C6 | O1 | 179.5° | 180.0° |
| C4 | C5 | N3 | C7 | 179.9° | 180.0° |
| C5 | C4 | H6 | H7 | 118.0° | 120.0° |
| C4 | C5 | C6 | H8 | 0.6° | 0.1° |
| C5 | C4 | C3 | H5 | 47.3° | 60.0° |
| C5 | C4 | C3 | H4 | 166.5° | 60.0° |
| C5 | C6 | O1 | H8 | 180.0° | 180.0° |
| C5 | C6 | O1 | C7 | 0.6° | 0.0° |
| C6 | C5 | N3 | C7 | 0.2° | 0.0° |
| C6 | C5 | C4 | H6 | 106.4° | 115.0° |
| C6 | C5 | C4 | H7 | 12.3° | 5.1° |
| C6 | O1 | C7 | N3 | 0.8° | 0.0° |
| O1 | C6 | C5 | N3 | 0.3° | 0.0° |
| C6 | O1 | C7 | H9 | 179.2° | 179.9° |
| O1 | C7 | N3 | H9 | 180.0° | 179.9° |
| O1 | C7 | N3 | C5 | 0.6° | 0.0° |
| C7 | O1 | C6 | H8 | 179.4° | 179.9° |
| N3 | C5 | C4 | H6 | 73.3° | 65.0° |
| N3 | C5 | C4 | H7 | 168.0° | 175.0° |
| N3 | C5 | C6 | H8 | 179.7° | 180.0° |
| C5 | N3 | C7 | H9 | 179.4° | 180.0° |
| C1 | C8 | C9 | C12 | 176.3° | 180.0° |
| C1 | C8 | C9 | C10 | 177.1° | 180.0° |
| C1 | C8 | C12 | N4 | 177.8° | 180.0° |
| C1 | C8 | C12 | N | 0.4° | 0.0° |
| C1 | C8 | C9 | H10 | 2.9° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | C12 | N4 | 0.3° | 0.0° |
| C9 | C8 | C12 | N | 177.9° | 180.0° |
| C8 | C9 | C10 | H11 | 179.4° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | N4 | 0.1° | 0.0° |
| C10 | C9 | C8 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | H12 | 179.8° | 180.0° |
| C10 | C11 | N4 | H12 | 180.0° | 180.0° |
| C10 | C11 | N4 | C12 | 0.6° | 0.0° |
| C11 | C10 | C9 | H10 | 179.4° | 179.9° |
| C11 | N4 | C12 | C8 | 0.4° | 0.0° |
| C11 | N4 | C12 | N | 178.3° | 180.0° |
| N4 | C11 | C10 | H11 | 179.9° | 180.0° |
| N4 | C12 | C8 | N | 178.2° | 180.0° |
| C12 | N4 | C11 | H12 | 179.4° | 180.0° |
| C12 | C8 | C9 | H10 | 179.2° | 179.9° |
| C12 | N | C | H1 | 171.8° | 90.0° |
| C12 | N | C | H | 51.8° | 30.0° |
| C12 | N | C | H2 | 68.2° | 150.0° |
| H6 | C4 | C3 | H5 | 73.3° | 180.0° |
| H6 | C4 | C3 | H4 | 45.9° | 60.0° |
| H7 | C4 | C3 | H5 | 168.0° | 60.0° |
| H7 | C4 | C3 | H4 | 72.8° | 180.0° |
| H11 | C10 | C11 | H12 | 0.1° | 0.0° |
| H11 | C10 | C9 | H10 | 0.6° | 0.1° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H3 | N2 | C3 | H5 | 150.9° | 120.1° |
| H3 | N2 | C3 | H4 | 89.9° | 119.9° |
