A1AJW
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 | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O | sing | 1.43Å | 1.40Å | |
| N | C3 | sing | 1.46Å | 1.48Å | |
| C5 | N | sing | 1.38Å | 1.37Å | |
| C5 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.2° | 109.4° |
| C | C1 | C3 | 110.0° | 109.5° |
| C | C1 | H5 | 106.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C2 | C1 | C3 | 114.9° | 109.5° |
| C2 | C1 | H5 | 106.4° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C3 | C4 | 111.7° | 109.4° |
| C1 | C3 | N | 112.3° | 109.5° |
| C1 | C3 | H | 107.3° | 109.5° |
| C3 | C1 | H5 | 106.3° | 109.5° |
| C3 | C4 | O | 112.0° | 109.5° |
| C4 | C3 | N | 110.0° | 109.5° |
| C3 | C4 | H9 | 108.8° | 109.5° |
| C3 | C4 | H10 | 108.8° | 109.5° |
| C4 | C3 | H | 107.4° | 109.5° |
| O | C4 | H9 | 108.8° | 109.4° |
| O | C4 | H10 | 108.8° | 109.4° |
| C4 | O | H11 | 109.5° | 114.1° |
| C3 | N | C5 | 122.0° | 120.0° |
| N | C3 | H | 107.9° | 109.5° |
| C3 | N | H12 | 106.3° | 120.1° |
| N | C5 | N1 | 118.0° | 120.9° |
| N | C5 | C10 | 122.3° | 120.8° |
| C5 | N | H12 | 106.3° | 120.0° |
| C5 | N1 | C6 | 117.6° | 121.0° |
| N1 | C5 | C10 | 119.7° | 118.3° |
| N1 | C6 | N2 | 128.9° | 122.7° |
| N1 | C6 | H13 | 115.6° | 118.6° |
| C6 | N2 | C7 | 112.0° | 120.7° |
| N2 | C6 | H13 | 115.5° | 118.6° |
| N2 | C7 | N3 | 126.1° | 134.3° |
| N2 | C7 | C10 | 125.6° | 118.6° |
| C7 | N3 | C8 | 108.0° | 110.0° |
| N3 | C7 | C10 | 108.3° | 107.2° |
| C7 | N3 | H1 | 126.0° | 125.0° |
| N3 | C8 | C9 | 110.4° | 109.8° |
| C8 | N3 | H1 | 126.0° | 125.0° |
| N3 | C8 | H14 | 124.8° | 125.1° |
| C8 | C9 | C10 | 106.7° | 106.8° |
| C9 | C8 | H14 | 124.8° | 125.1° |
| C8 | C9 | H15 | 126.6° | 126.6° |
| C9 | C10 | C5 | 137.3° | 135.1° |
| C9 | C10 | C7 | 106.6° | 106.2° |
| C10 | C9 | H15 | 126.7° | 126.6° |
| C5 | C10 | C7 | 116.1° | 118.6° |
| H9 | C4 | H10 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.4° | 109.4° |
| H6 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.4° |
| H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 126.6° | 120.0° |
| C | C1 | C2 | H5 | 116.1° | 119.9° |
| C | C1 | C3 | H5 | 114.9° | 120.0° |
| C | C1 | C3 | C4 | 60.1° | 56.2° |
| C | C1 | C3 | N | 175.7° | 176.2° |
| C | C1 | C3 | H | 57.3° | 63.8° |
| C | C1 | C2 | H6 | 180.0° | 180.0° |
| C | C1 | C2 | H7 | 60.0° | 60.0° |
| C | C1 | C2 | H8 | 60.0° | 60.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H4 | H2 | 120.0° | 120.1° |
| C2 | C1 | C3 | H5 | 117.4° | 120.0° |
| C2 | C1 | C3 | C4 | 172.2° | 176.2° |
| C2 | C1 | C3 | N | 48.0° | 63.8° |
| C2 | C1 | C3 | H | 70.4° | 56.2° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H8 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | C | H3 | 180.0° | 173.7° |
| C2 | C1 | C | H4 | 60.0° | 53.7° |
| C2 | C1 | C | H2 | 60.0° | 66.3° |
| C1 | C3 | C4 | N | 125.5° | 120.0° |
| C1 | C3 | C4 | H | 117.4° | 120.0° |
| C1 | C3 | C4 | O | 178.4° | 55.2° |
| C1 | C3 | N | H | 118.0° | 120.0° |
| C1 | C3 | N | C5 | 129.4° | 85.0° |
| C1 | C3 | C4 | H9 | 58.0° | 175.2° |
| C1 | C3 | C4 | H10 | 61.2° | 64.8° |
| C3 | C1 | C2 | H6 | 53.4° | 60.0° |
| C3 | C1 | C2 | H7 | 66.6° | 60.0° |
| C3 | C1 | C2 | H8 | 173.4° | 180.0° |
| C3 | C1 | C | H3 | 50.8° | 66.3° |
| C3 | C1 | C | H4 | 170.8° | 173.7° |
| C3 | C1 | C | H2 | 69.2° | 53.7° |
| C1 | C3 | N | H12 | 7.7° | 95.0° |
| C3 | C4 | O | H9 | 120.4° | 120.0° |
| C3 | C4 | O | H10 | 120.4° | 120.1° |
| C4 | C3 | N | H | 116.8° | 120.0° |
| C4 | C3 | N | C5 | 105.4° | 155.0° |
| C3 | C4 | H9 | H10 | 118.8° | 120.0° |
| C3 | C4 | O | H11 | 180.0° | 179.9° |
| C4 | C3 | C1 | H5 | 54.8° | 63.8° |
| C4 | C3 | N | H12 | 132.9° | 25.0° |
| O | C4 | C3 | N | 52.9° | 64.8° |
| O | C4 | H9 | H10 | 118.8° | 119.9° |
| O | C4 | C3 | H | 64.2° | 175.2° |
| C3 | N | C5 | H12 | 121.8° | 180.0° |
| C3 | N | C5 | N1 | 3.3° | 0.0° |
| C3 | N | C5 | C10 | 175.4° | 180.0° |
| N | C3 | C4 | H9 | 67.5° | 55.2° |
| N | C3 | C4 | H10 | 173.3° | 175.2° |
| N | C3 | C1 | H5 | 69.4° | 56.2° |
| N | C5 | N1 | C10 | 178.7° | 180.0° |
| N | C5 | N1 | C6 | 179.7° | 180.0° |
| N | C5 | C10 | C9 | 2.4° | 0.1° |
| N | C5 | C10 | C7 | 176.1° | 180.0° |
| C5 | N | C3 | H | 11.4° | 35.0° |
| C5 | N1 | C6 | N2 | 3.4° | 0.1° |
| N1 | C5 | C10 | C9 | 179.0° | 179.9° |
| N1 | C5 | C10 | C7 | 2.5° | 0.0° |
| C5 | N1 | C6 | H13 | 176.6° | 180.0° |
| N1 | C5 | N | H12 | 118.5° | 180.0° |
| N1 | C6 | N2 | H13 | 180.0° | 179.9° |
| N1 | C6 | N2 | C7 | 1.6° | 0.0° |
| C6 | N1 | C5 | C10 | 0.9° | 0.0° |
| C6 | N2 | C7 | N3 | 179.8° | 179.9° |
| C6 | N2 | C7 | C10 | 2.5° | 0.0° |
| N2 | C7 | N3 | C10 | 177.6° | 179.9° |
| N2 | C7 | N3 | C8 | 176.0° | 179.9° |
| N2 | C7 | C10 | C9 | 176.5° | 179.9° |
| N2 | C7 | C10 | C5 | 4.5° | 0.0° |
| N2 | C7 | N3 | H1 | 4.0° | 0.0° |
| C7 | N2 | C6 | H13 | 178.4° | 180.0° |
| C7 | N3 | C8 | H1 | 180.0° | 179.9° |
| C7 | N3 | C8 | C9 | 1.5° | 0.0° |
| N3 | C7 | C10 | C9 | 1.1° | 0.0° |
| N3 | C7 | C10 | C5 | 177.8° | 180.0° |
| C7 | N3 | C8 | H14 | 178.5° | 179.9° |
| N3 | C8 | C9 | H14 | 180.0° | 179.9° |
| N3 | C8 | C9 | C10 | 0.8° | 0.0° |
| C8 | N3 | C7 | C10 | 1.6° | 0.0° |
| N3 | C8 | C9 | H15 | 179.2° | 179.9° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 178.4° | 179.9° |
| C8 | C9 | C10 | C7 | 0.2° | 0.0° |
| C9 | C8 | N3 | H1 | 178.4° | 180.0° |
| C9 | C10 | C5 | C7 | 178.5° | 179.9° |
| C10 | C9 | C8 | H14 | 179.2° | 179.9° |
| C10 | C5 | N | H12 | 62.9° | 0.0° |
| C5 | C10 | C9 | H15 | 1.6° | 0.2° |
| C10 | C7 | N3 | H1 | 178.4° | 180.0° |
| C7 | C10 | C9 | H15 | 179.8° | 179.9° |
| H1 | N3 | C8 | H14 | 1.5° | 0.2° |
| H9 | C4 | O | H11 | 59.6° | 59.9° |
| H9 | C4 | C3 | H | 175.4° | 64.8° |
| H10 | C4 | O | H11 | 59.6° | 60.0° |
| H10 | C4 | C3 | H | 56.2° | 55.2° |
| H14 | C8 | C9 | H15 | 0.8° | 0.0° |
| H | C3 | C1 | H5 | 172.2° | 176.2° |
| H | C3 | N | H12 | 110.3° | 145.0° |
| H5 | C1 | C2 | H6 | 63.9° | 60.1° |
| H5 | C1 | C2 | H7 | 176.1° | 180.0° |
| H5 | C1 | C2 | H8 | 56.1° | 60.0° |
| H5 | C1 | C | H3 | 64.0° | 53.8° |
| H5 | C1 | C | H4 | 56.0° | 66.2° |
| H5 | C1 | C | H2 | 176.0° | 173.7° |
| H6 | C2 | H7 | H8 | 120.0° | 120.0° |
| H3 | C | H4 | H2 | 119.9° | 120.0° |
