A1BD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N4 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.37Å | |
| N1 | C5 | sing | 1.35Å | 1.37Å | |
| C7 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.22Å | |
| C5 | N2 | sing | 1.34Å | 1.40Å | |
| N3 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.41Å | 1.42Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | O4 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N2 | C4 | sing | 1.35Å | 1.40Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| O3 | C10 | sing | 1.43Å | 1.42Å | |
| C4 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 121.7° | 119.9° |
| C1 | N1 | C5 | 118.5° | 119.9° |
| N1 | C1 | H9 | 109.5° | 109.4° |
| N1 | C1 | H10 | 109.4° | 109.5° |
| N1 | C1 | H11 | 109.4° | 109.5° |
| C7 | N4 | C2 | 103.4° | 109.8° |
| N4 | C7 | N3 | 113.4° | 109.7° |
| N4 | C7 | H4 | 123.3° | 125.2° |
| N4 | C2 | N1 | 126.0° | 133.9° |
| N4 | C2 | C3 | 112.6° | 107.2° |
| C2 | N1 | C5 | 119.8° | 120.1° |
| N1 | C2 | C3 | 121.4° | 118.8° |
| N1 | C5 | O2 | 120.4° | 119.2° |
| N1 | C5 | N2 | 117.4° | 121.6° |
| C7 | N3 | C3 | 105.4° | 107.1° |
| C7 | N3 | C8 | 127.8° | 126.5° |
| N3 | C7 | H4 | 123.3° | 125.2° |
| C2 | C3 | N3 | 105.1° | 106.2° |
| C2 | C3 | C4 | 123.2° | 119.2° |
| O2 | C5 | N2 | 122.2° | 119.2° |
| C5 | N2 | C4 | 126.2° | 121.1° |
| C5 | N2 | C6 | 117.5° | 119.4° |
| C3 | N3 | C8 | 126.7° | 126.5° |
| N3 | C3 | C4 | 131.7° | 134.6° |
| N3 | C8 | C9 | 111.0° | 109.5° |
| N3 | C8 | H5 | 109.1° | 109.5° |
| N3 | C8 | H6 | 109.1° | 109.5° |
| C3 | C4 | N2 | 112.0° | 119.2° |
| C3 | C4 | O1 | 126.9° | 120.4° |
| C8 | C9 | O4 | 108.3° | 109.4° |
| C8 | C9 | C10 | 111.4° | 109.5° |
| C9 | C8 | H5 | 109.1° | 109.4° |
| C9 | C8 | H6 | 109.1° | 109.5° |
| C8 | C9 | H12 | 108.9° | 109.4° |
| O4 | C9 | C10 | 109.4° | 109.5° |
| O4 | C9 | H12 | 110.1° | 109.5° |
| C9 | O4 | H14 | 109.5° | 114.0° |
| C9 | C10 | O3 | 110.6° | 109.5° |
| C9 | C10 | H7 | 109.2° | 109.5° |
| C9 | C10 | H8 | 109.2° | 109.5° |
| C10 | C9 | H12 | 108.8° | 109.5° |
| C4 | N2 | C6 | 116.3° | 119.5° |
| N2 | C4 | O1 | 121.1° | 120.4° |
| N2 | C6 | H1 | 109.5° | 109.5° |
| N2 | C6 | H2 | 109.5° | 109.5° |
| N2 | C6 | H3 | 109.5° | 109.5° |
| O3 | C10 | H7 | 109.2° | 109.4° |
| O3 | C10 | H8 | 109.2° | 109.5° |
| C10 | O3 | H13 | 109.5° | 114.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | N4 | 0.5° | 0.4° |
| C1 | N1 | C2 | C5 | 179.7° | 179.6° |
| C1 | N1 | C2 | C3 | 179.5° | 179.7° |
| C1 | N1 | C5 | O2 | 0.2° | 0.4° |
| C1 | N1 | C5 | N2 | 179.3° | 179.7° |
| N1 | C1 | H9 | H10 | 120.0° | 120.0° |
| N1 | C1 | H9 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| C7 | N4 | C2 | N1 | 179.8° | 179.9° |
| N4 | C7 | N3 | H4 | 180.0° | 179.9° |
| C7 | N4 | C2 | C3 | 0.2° | 0.0° |
| N4 | C7 | N3 | C3 | 0.4° | 0.0° |
| N4 | C7 | N3 | C8 | 179.5° | 180.0° |
| N4 | C2 | N1 | C3 | 179.9° | 179.9° |
| N4 | C2 | N1 | C5 | 179.8° | 180.0° |
| C2 | N4 | C7 | N3 | 0.3° | 0.0° |
| N4 | C2 | C3 | N3 | 0.0° | 0.0° |
| N4 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | N4 | C7 | H4 | 179.7° | 180.0° |
| C2 | N1 | C5 | O2 | 179.9° | 180.0° |
| C2 | N1 | C5 | N2 | 0.4° | 0.1° |
| N1 | C2 | C3 | N3 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | N1 | C1 | H9 | 180.0° | 90.1° |
| C2 | N1 | C1 | H10 | 60.0° | 150.0° |
| C2 | N1 | C1 | H11 | 60.0° | 29.9° |
| C5 | N1 | C2 | C3 | 0.2° | 0.1° |
| N1 | C5 | O2 | N2 | 179.5° | 179.9° |
| N1 | C5 | N2 | C4 | 0.6° | 0.0° |
| N1 | C5 | N2 | C6 | 179.7° | 180.0° |
| C5 | N1 | C1 | H9 | 0.3° | 90.3° |
| C5 | N1 | C1 | H10 | 119.7° | 29.6° |
| C5 | N1 | C1 | H11 | 120.3° | 149.7° |
| C7 | N3 | C3 | C2 | 0.2° | 0.0° |
| C7 | N3 | C3 | C8 | 179.9° | 179.9° |
| C7 | N3 | C3 | C4 | 179.8° | 180.0° |
| C7 | N3 | C8 | C9 | 86.6° | 94.9° |
| C7 | N3 | C8 | H5 | 33.6° | 25.0° |
| C7 | N3 | C8 | H6 | 153.2° | 145.0° |
| C2 | C3 | N3 | C4 | 180.0° | 179.9° |
| C2 | C3 | N3 | C8 | 179.7° | 180.0° |
| C2 | C3 | C4 | N2 | 0.1° | 0.0° |
| C2 | C3 | C4 | O1 | 179.8° | 179.9° |
| O2 | C5 | N2 | C4 | 179.9° | 180.0° |
| O2 | C5 | N2 | C6 | 0.2° | 0.0° |
| C5 | N2 | C4 | C3 | 0.4° | 0.0° |
| C5 | N2 | C4 | C6 | 179.7° | 180.0° |
| C5 | N2 | C4 | O1 | 179.5° | 180.0° |
| C5 | N2 | C6 | H1 | 180.0° | 0.0° |
| C5 | N2 | C6 | H2 | 60.0° | 120.0° |
| C5 | N2 | C6 | H3 | 60.0° | 120.0° |
| C3 | N3 | C8 | C9 | 93.5° | 85.0° |
| N3 | C3 | C4 | N2 | 179.9° | 180.0° |
| N3 | C3 | C4 | O1 | 0.2° | 0.0° |
| C3 | N3 | C7 | H4 | 179.6° | 180.0° |
| C3 | N3 | C8 | H5 | 146.2° | 155.0° |
| C3 | N3 | C8 | H6 | 26.7° | 35.0° |
| C8 | N3 | C3 | C4 | 0.3° | 0.1° |
| N3 | C8 | C9 | H5 | 120.2° | 120.0° |
| N3 | C8 | C9 | H6 | 120.2° | 120.0° |
| N3 | C8 | C9 | O4 | 154.9° | 65.0° |
| N3 | C8 | C9 | C10 | 84.7° | 175.0° |
| C8 | N3 | C7 | H4 | 0.5° | 0.1° |
| N3 | C8 | H5 | H6 | 119.3° | 120.0° |
| N3 | C8 | C9 | H12 | 35.2° | 55.0° |
| C3 | C4 | N2 | O1 | 179.8° | 180.0° |
| C3 | C4 | N2 | C6 | 179.9° | 180.0° |
| C8 | C9 | O4 | C10 | 121.6° | 120.0° |
| C8 | C9 | O4 | H12 | 118.9° | 119.9° |
| C8 | C9 | C10 | H12 | 120.0° | 120.0° |
| C8 | C9 | C10 | O3 | 167.9° | 175.0° |
| C9 | C8 | H5 | H6 | 119.3° | 120.0° |
| C8 | C9 | C10 | H7 | 47.8° | 65.0° |
| C8 | C9 | C10 | H8 | 71.9° | 54.9° |
| C8 | C9 | O4 | H14 | 180.0° | 60.1° |
| O4 | C9 | C10 | H12 | 120.3° | 120.1° |
| O4 | C9 | C10 | O3 | 48.2° | 65.0° |
| O4 | C9 | C8 | H5 | 34.6° | 55.0° |
| O4 | C9 | C8 | H6 | 84.9° | 175.0° |
| O4 | C9 | C10 | H7 | 71.9° | 55.0° |
| O4 | C9 | C10 | H8 | 168.4° | 174.9° |
| C9 | C10 | O3 | H7 | 120.1° | 120.0° |
| C9 | C10 | O3 | H8 | 120.2° | 120.1° |
| C10 | C9 | C8 | H5 | 155.0° | 65.0° |
| C10 | C9 | C8 | H6 | 35.5° | 55.0° |
| C9 | C10 | H7 | H8 | 119.5° | 120.0° |
| C9 | C10 | O3 | H13 | 180.0° | 180.0° |
| C10 | C9 | O4 | H14 | 58.4° | 59.9° |
| C4 | N2 | C6 | H1 | 0.3° | 180.0° |
| C4 | N2 | C6 | H2 | 120.3° | 60.0° |
| C4 | N2 | C6 | H3 | 119.7° | 60.0° |
| C6 | N2 | C4 | O1 | 0.2° | 0.0° |
| N2 | C6 | H1 | H2 | 120.0° | 120.0° |
| N2 | C6 | H1 | H3 | 120.0° | 120.0° |
| N2 | C6 | H2 | H3 | 120.0° | 120.0° |
| O3 | C10 | H7 | H8 | 119.5° | 120.0° |
| O3 | C10 | C9 | H12 | 72.0° | 55.1° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H5 | C8 | C9 | H12 | 85.0° | 175.0° |
| H6 | C8 | C9 | H12 | 155.4° | 65.0° |
| H7 | C10 | C9 | H12 | 167.8° | 175.0° |
| H7 | C10 | O3 | H13 | 59.8° | 60.0° |
| H8 | C10 | C9 | H12 | 48.1° | 65.0° |
| H8 | C10 | O3 | H13 | 59.9° | 59.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C9 | O4 | H14 | 61.1° | 180.0° |
