A1BJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | doub | 1.33Å | 1.36Å | |
| C4 | C3 | sing | 1.53Å | 1.59Å | |
| C3 | C2 | sing | 1.51Å | 1.56Å | |
| C2 | C5 | sing | 1.47Å | 1.56Å | |
| C5 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.49Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.46Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.41Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C3 | 111.6° | 109.5° |
| O1 | C4 | H5 | 108.9° | 109.4° |
| O1 | C4 | H6 | 108.9° | 109.5° |
| C4 | O1 | H7 | 109.5° | 114.0° |
| C1 | C2 | C3 | 118.6° | 120.0° |
| C1 | C2 | C5 | 120.8° | 120.0° |
| C2 | C1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C4 | C3 | C2 | 112.2° | 109.5° |
| C4 | C3 | H4 | 108.8° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.5° |
| C3 | C4 | H5 | 108.9° | 109.5° |
| C3 | C4 | H6 | 108.9° | 109.5° |
| C3 | C2 | C5 | 120.5° | 120.0° |
| C2 | C3 | H4 | 108.8° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.4° |
| C2 | C5 | N1 | 118.0° | 120.9° |
| C2 | C5 | C8 | 124.7° | 120.9° |
| N1 | C5 | C8 | 117.4° | 118.2° |
| C5 | N1 | C6 | 122.3° | 121.0° |
| C5 | C8 | C9 | 142.0° | 135.2° |
| C5 | C8 | C7 | 114.7° | 118.6° |
| N1 | C6 | N2 | 125.6° | 122.9° |
| N1 | C6 | H8 | 117.2° | 118.6° |
| C9 | C8 | C7 | 103.3° | 106.2° |
| C8 | C9 | C10 | 108.5° | 106.8° |
| C8 | C9 | H9 | 125.7° | 126.5° |
| C8 | C7 | N2 | 127.3° | 118.6° |
| C8 | C7 | N3 | 106.4° | 107.1° |
| C9 | C10 | C11 | 133.8° | 125.1° |
| C9 | C10 | N3 | 105.4° | 109.9° |
| C10 | C9 | H9 | 125.7° | 126.6° |
| C6 | N2 | C7 | 112.8° | 120.7° |
| N2 | C6 | H8 | 117.2° | 118.5° |
| C11 | C10 | N3 | 120.9° | 125.1° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.4° | 109.4° |
| C10 | N3 | C7 | 116.3° | 110.0° |
| C10 | N3 | H13 | 121.8° | 125.0° |
| N2 | C7 | N3 | 126.3° | 134.3° |
| C7 | N3 | H13 | 121.8° | 125.0° |
| H4 | C3 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 120.0° | 119.9° |
| H11 | C11 | H10 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C3 | H5 | 120.3° | 120.0° |
| O1 | C4 | C3 | H6 | 120.3° | 120.1° |
| O1 | C4 | C3 | C2 | 139.5° | 180.0° |
| O1 | C4 | C3 | H4 | 19.1° | 60.0° |
| O1 | C4 | C3 | H3 | 100.1° | 60.0° |
| O1 | C4 | H5 | H6 | 119.0° | 120.0° |
| C1 | C2 | C3 | C4 | 87.4° | 94.3° |
| C1 | C2 | C3 | C5 | 179.5° | 180.0° |
| C1 | C2 | C5 | N1 | 47.2° | 5.9° |
| C1 | C2 | C5 | C8 | 132.9° | 174.1° |
| C1 | C2 | C3 | H4 | 33.0° | 145.8° |
| C1 | C2 | C3 | H3 | 152.2° | 25.7° |
| C2 | C1 | H2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 120.4° | 120.0° |
| C4 | C3 | C2 | H3 | 120.4° | 120.0° |
| C4 | C3 | C2 | C5 | 92.1° | 85.8° |
| C4 | C3 | H4 | H3 | 118.7° | 120.0° |
| C3 | C4 | H5 | H6 | 119.0° | 120.0° |
| C3 | C4 | O1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C5 | N1 | 132.3° | 174.0° |
| C3 | C2 | C5 | C8 | 47.6° | 5.9° |
| C2 | C3 | H4 | H3 | 118.8° | 120.0° |
| C3 | C2 | C1 | H2 | 179.5° | 175.0° |
| C3 | C2 | C1 | H1 | 0.5° | 5.0° |
| C2 | C3 | C4 | H5 | 100.2° | 60.0° |
| C2 | C3 | C4 | H6 | 19.2° | 60.0° |
| C2 | C5 | N1 | C8 | 179.9° | 179.9° |
| C2 | C5 | N1 | C6 | 179.8° | 180.0° |
| C2 | C5 | C8 | C9 | 0.2° | 0.1° |
| C2 | C5 | C8 | C7 | 179.9° | 180.0° |
| C5 | C2 | C3 | H4 | 147.5° | 34.2° |
| C5 | C2 | C3 | H3 | 28.3° | 154.2° |
| C5 | C2 | C1 | H2 | 0.0° | 5.1° |
| C5 | C2 | C1 | H1 | 180.0° | 175.0° |
| N1 | C5 | C8 | C9 | 180.0° | 180.0° |
| N1 | C5 | C8 | C7 | 0.0° | 0.1° |
| C5 | N1 | C6 | N2 | 0.2° | 0.0° |
| C5 | N1 | C6 | H8 | 179.9° | 179.9° |
| C8 | C5 | N1 | C6 | 0.1° | 0.1° |
| C5 | C8 | C9 | C7 | 179.9° | 179.9° |
| C5 | C8 | C9 | C10 | 180.0° | 180.0° |
| C5 | C8 | C7 | N2 | 0.1° | 0.0° |
| C5 | C8 | C7 | N3 | 180.0° | 180.0° |
| C5 | C8 | C9 | H9 | 0.0° | 0.0° |
| N1 | C6 | N2 | H8 | 180.0° | 180.0° |
| N1 | C6 | N2 | C7 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | N3 | 0.1° | 0.1° |
| C9 | C8 | C7 | N2 | 179.9° | 180.0° |
| C9 | C8 | C7 | N3 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | N2 | C6 | 0.1° | 0.0° |
| C8 | C7 | N3 | C10 | 0.0° | 0.0° |
| C8 | C7 | N2 | N3 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| C8 | C7 | N3 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | N3 | 179.9° | 179.9° |
| C9 | C10 | N3 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 90.1° | 90.0° |
| C9 | C10 | C11 | H10 | 149.9° | 150.0° |
| C9 | C10 | C11 | H12 | 29.9° | 30.0° |
| C9 | C10 | N3 | H13 | 180.0° | 180.0° |
| C6 | N2 | C7 | N3 | 179.9° | 180.0° |
| C11 | C10 | N3 | C7 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 0.1° | 0.0° |
| C10 | C11 | H11 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C10 | C11 | H10 | H12 | 120.0° | 120.0° |
| C11 | C10 | N3 | H13 | 0.1° | 0.0° |
| C10 | N3 | C7 | N2 | 179.9° | 180.0° |
| C10 | N3 | C7 | H13 | 180.0° | 180.0° |
| N3 | C10 | C9 | H9 | 180.0° | 179.9° |
| N3 | C10 | C11 | H11 | 90.1° | 89.9° |
| N3 | C10 | C11 | H10 | 30.0° | 30.0° |
| N3 | C10 | C11 | H12 | 150.0° | 150.1° |
| C7 | N2 | C6 | H8 | 179.9° | 179.9° |
| N2 | C7 | N3 | H13 | 0.1° | 0.0° |
| H4 | C3 | C4 | H5 | 139.4° | 180.0° |
| H4 | C3 | C4 | H6 | 101.2° | 60.0° |
| H3 | C3 | C4 | H5 | 20.2° | 60.0° |
| H3 | C3 | C4 | H6 | 139.6° | 179.9° |
| H11 | C11 | H10 | H12 | 120.0° | 120.0° |
| H5 | C4 | O1 | H7 | 59.7° | 60.0° |
| H6 | C4 | O1 | H7 | 59.7° | 59.9° |
