A1AJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.45Å | |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| N4 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O | doub | 1.21Å | 1.25Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | C3 | 108.4° | 109.5° |
| C | C1 | H4 | 108.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C2 | C1 | C3 | 111.3° | 109.5° |
| C2 | C1 | H4 | 108.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C3 | N | 115.3° | 109.5° |
| C1 | C3 | C10 | 110.6° | 109.5° |
| C1 | C3 | H8 | 106.8° | 109.4° |
| C3 | C1 | H4 | 108.3° | 109.5° |
| C3 | N | C4 | 122.9° | 120.0° |
| N | C3 | C10 | 108.8° | 109.5° |
| N | C3 | H8 | 107.9° | 109.4° |
| C3 | N | H9 | 106.0° | 120.0° |
| N | C4 | N1 | 117.6° | 120.8° |
| N | C4 | C9 | 121.5° | 120.8° |
| C4 | N | H9 | 106.0° | 120.0° |
| C4 | N1 | C5 | 116.9° | 121.0° |
| N1 | C4 | C9 | 120.9° | 118.3° |
| N1 | C5 | N2 | 128.4° | 122.6° |
| N1 | C5 | H10 | 115.8° | 118.6° |
| C5 | N2 | C6 | 112.9° | 120.8° |
| N2 | C5 | H10 | 115.8° | 118.7° |
| N2 | C6 | N3 | 126.0° | 134.3° |
| N2 | C6 | C9 | 125.7° | 118.5° |
| C6 | N3 | C7 | 108.1° | 110.0° |
| N3 | C6 | C9 | 108.2° | 107.2° |
| C6 | N3 | H | 126.0° | 125.0° |
| N3 | C7 | C8 | 110.4° | 109.8° |
| C7 | N3 | H | 126.0° | 125.0° |
| N3 | C7 | H11 | 124.8° | 125.1° |
| C7 | C8 | C9 | 106.6° | 106.8° |
| C8 | C7 | H11 | 124.8° | 125.1° |
| C7 | C8 | H12 | 126.7° | 126.6° |
| C8 | C9 | C4 | 138.3° | 135.1° |
| C8 | C9 | C6 | 106.7° | 106.2° |
| C9 | C8 | H12 | 126.7° | 126.6° |
| C4 | C9 | C6 | 115.0° | 118.7° |
| C3 | C10 | N4 | 116.3° | 120.0° |
| C3 | C10 | O | 119.4° | 120.0° |
| C10 | C3 | H8 | 107.1° | 109.5° |
| N4 | C10 | O | 124.2° | 120.0° |
| C10 | N4 | H14 | 120.0° | 120.0° |
| C10 | N4 | H13 | 120.0° | 120.0° |
| H14 | N4 | H13 | 120.0° | 120.0° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H5 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H3 | C | H1 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 121.4° | 120.0° |
| C | C1 | C2 | H4 | 119.6° | 120.0° |
| C | C1 | C3 | H4 | 117.5° | 120.0° |
| C | C1 | C3 | N | 172.8° | 178.1° |
| C | C1 | C3 | C10 | 63.1° | 58.0° |
| C | C1 | C3 | H8 | 53.0° | 62.0° |
| C | C1 | C2 | H5 | 180.0° | 60.0° |
| C | C1 | C2 | H6 | 60.0° | 180.0° |
| C | C1 | C2 | H7 | 60.0° | 60.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 119.2° | 120.0° |
| C2 | C1 | C3 | N | 49.5° | 61.9° |
| C2 | C1 | C3 | C10 | 173.5° | 178.0° |
| C2 | C1 | C3 | H8 | 70.3° | 58.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H7 | 120.0° | 120.1° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 177.3° |
| C2 | C1 | C | H3 | 60.0° | 62.7° |
| C2 | C1 | C | H1 | 60.0° | 57.3° |
| C1 | C3 | N | C10 | 125.0° | 120.0° |
| C1 | C3 | N | H8 | 119.2° | 119.9° |
| C1 | C3 | N | C4 | 142.5° | 155.0° |
| C1 | C3 | C10 | H8 | 116.0° | 120.0° |
| C1 | C3 | C10 | N4 | 71.3° | 89.3° |
| C1 | C3 | C10 | O | 110.9° | 90.7° |
| C3 | C1 | C2 | H5 | 58.6° | 180.0° |
| C3 | C1 | C2 | H6 | 61.4° | 60.0° |
| C3 | C1 | C2 | H7 | 178.6° | 60.0° |
| C3 | C1 | C | H2 | 56.9° | 57.3° |
| C3 | C1 | C | H3 | 177.0° | 177.3° |
| C3 | C1 | C | H1 | 63.1° | 62.7° |
| C1 | C3 | N | H9 | 20.6° | 25.1° |
| C3 | N | C4 | H9 | 121.9° | 180.0° |
| C3 | N | C4 | N1 | 16.7° | 0.0° |
| C3 | N | C4 | C9 | 163.1° | 180.0° |
| N | C3 | C10 | H8 | 116.3° | 120.0° |
| N | C3 | C10 | N4 | 56.4° | 150.7° |
| N | C3 | C10 | O | 121.4° | 29.3° |
| N | C3 | C1 | H4 | 69.6° | 58.1° |
| N | C4 | N1 | C9 | 179.8° | 179.9° |
| N | C4 | N1 | C5 | 178.1° | 180.0° |
| N | C4 | C9 | C8 | 2.4° | 0.1° |
| N | C4 | C9 | C6 | 179.2° | 179.9° |
| C4 | N | C3 | C10 | 92.6° | 85.0° |
| C4 | N | C3 | H8 | 23.2° | 35.0° |
| C4 | N1 | C5 | N2 | 2.6° | 0.1° |
| N1 | C4 | C9 | C8 | 177.3° | 180.0° |
| N1 | C4 | C9 | C6 | 0.6° | 0.0° |
| C4 | N1 | C5 | H10 | 177.4° | 179.9° |
| N1 | C4 | N | H9 | 105.1° | 179.9° |
| N1 | C5 | N2 | H10 | 180.0° | 180.0° |
| N1 | C5 | N2 | C6 | 0.1° | 0.0° |
| C5 | N1 | C4 | C9 | 2.1° | 0.0° |
| C5 | N2 | C6 | N3 | 177.9° | 179.9° |
| C5 | N2 | C6 | C9 | 3.1° | 0.0° |
| N2 | C6 | N3 | C9 | 179.2° | 179.9° |
| N2 | C6 | N3 | C7 | 179.3° | 180.0° |
| N2 | C6 | C9 | C8 | 178.8° | 180.0° |
| N2 | C6 | C9 | C4 | 3.4° | 0.0° |
| N2 | C6 | N3 | H | 0.7° | 0.1° |
| C6 | N2 | C5 | H10 | 179.9° | 180.0° |
| C6 | N3 | C7 | H | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 0.7° | 0.1° |
| N3 | C6 | C9 | C8 | 0.4° | 0.0° |
| N3 | C6 | C9 | C4 | 177.4° | 180.0° |
| C6 | N3 | C7 | H11 | 179.3° | 180.0° |
| N3 | C7 | C8 | H11 | 180.0° | 179.9° |
| N3 | C7 | C8 | C9 | 0.9° | 0.1° |
| C7 | N3 | C6 | C9 | 0.2° | 0.1° |
| N3 | C7 | C8 | H12 | 179.1° | 179.9° |
| C7 | C8 | C9 | H12 | 180.0° | 179.8° |
| C7 | C8 | C9 | C4 | 176.2° | 180.0° |
| C7 | C8 | C9 | C6 | 0.7° | 0.0° |
| C8 | C7 | N3 | H | 179.4° | 180.0° |
| C8 | C9 | C4 | C6 | 176.8° | 180.0° |
| C9 | C8 | C7 | H11 | 179.1° | 180.0° |
| C4 | C9 | C8 | H12 | 3.8° | 0.1° |
| C9 | C4 | N | H9 | 75.1° | 0.0° |
| C9 | C6 | N3 | H | 179.9° | 180.0° |
| C6 | C9 | C8 | H12 | 179.3° | 179.9° |
| C3 | C10 | N4 | O | 177.6° | 179.9° |
| C3 | C10 | N4 | H14 | 177.6° | 174.9° |
| C3 | C10 | N4 | H13 | 2.4° | 5.1° |
| C10 | C3 | C1 | H4 | 54.4° | 62.0° |
| C10 | C3 | N | H9 | 145.6° | 94.9° |
| C10 | N4 | H14 | H13 | 180.0° | 180.0° |
| N4 | C10 | C3 | H8 | 172.7° | 30.7° |
| O | C10 | N4 | H14 | 0.0° | 5.0° |
| O | C10 | N4 | H13 | 180.0° | 174.9° |
| O | C10 | C3 | H8 | 5.1° | 149.3° |
| H | N3 | C7 | H11 | 0.6° | 0.1° |
| H11 | C7 | C8 | H12 | 0.9° | 0.2° |
| H8 | C3 | C1 | H4 | 170.5° | 178.0° |
| H8 | C3 | N | H9 | 98.6° | 145.0° |
| H4 | C1 | C2 | H5 | 60.4° | 60.0° |
| H4 | C1 | C2 | H6 | 179.6° | 60.0° |
| H4 | C1 | C2 | H7 | 59.6° | 179.9° |
| H4 | C1 | C | H2 | 60.4° | 62.7° |
| H4 | C1 | C | H3 | 59.6° | 57.4° |
| H4 | C1 | C | H1 | 179.6° | 177.3° |
| H5 | C2 | H6 | H7 | 120.0° | 120.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
