A1CW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.48Å | |
| C6 | O2 | sing | 1.44Å | 1.42Å | |
| C3 | O2 | sing | 1.44Å | 1.43Å | |
| C1 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.2° | 120.1° |
| O1 | C1 | C7 | 115.6° | 120.0° |
| C1 | N1 | C2 | 131.1° | 120.0° |
| N1 | C1 | C7 | 124.2° | 120.0° |
| C1 | N1 | H1 | 114.5° | 120.0° |
| N1 | C2 | C3 | 119.5° | 109.5° |
| N1 | C2 | H2 | 106.9° | 109.4° |
| N1 | C2 | H3 | 106.9° | 109.4° |
| C2 | N1 | H1 | 114.4° | 120.0° |
| C2 | C3 | C4 | 122.8° | 109.9° |
| C2 | C3 | O2 | 108.6° | 109.9° |
| C3 | C2 | H2 | 106.9° | 109.5° |
| C3 | C2 | H3 | 106.9° | 109.5° |
| C2 | C3 | H4 | 107.0° | 109.8° |
| C3 | C4 | C5 | 101.5° | 104.2° |
| C4 | C3 | O2 | 102.9° | 107.3° |
| C4 | C3 | H4 | 106.8° | 109.9° |
| C3 | C4 | H5 | 111.4° | 110.5° |
| C3 | C4 | H6 | 111.4° | 110.5° |
| C4 | C5 | C6 | 95.4° | 102.1° |
| C5 | C4 | H5 | 111.5° | 110.5° |
| C5 | C4 | H6 | 111.4° | 110.5° |
| C4 | C5 | H7 | 112.9° | 110.9° |
| C4 | C5 | H8 | 112.9° | 110.9° |
| C5 | C6 | O2 | 104.8° | 103.5° |
| C6 | C5 | H7 | 112.9° | 110.9° |
| C6 | C5 | H8 | 112.9° | 110.9° |
| C5 | C6 | H10 | 110.6° | 110.6° |
| C5 | C6 | H9 | 110.6° | 110.6° |
| C6 | O2 | C3 | 108.1° | 107.0° |
| O2 | C6 | H10 | 110.6° | 110.6° |
| O2 | C6 | H9 | 110.6° | 110.7° |
| O2 | C3 | H4 | 108.1° | 110.0° |
| C1 | C7 | C8 | 133.7° | 126.2° |
| C1 | C7 | N2 | 118.2° | 126.2° |
| C7 | C8 | C9 | 107.9° | 107.1° |
| C8 | C7 | N2 | 106.9° | 107.5° |
| C7 | C8 | H11 | 126.1° | 126.4° |
| C8 | C9 | C10 | 107.8° | 107.8° |
| C9 | C8 | H11 | 126.0° | 126.4° |
| C8 | C9 | H12 | 126.1° | 126.1° |
| C9 | C10 | N2 | 108.1° | 108.9° |
| C9 | C10 | H13 | 125.9° | 125.6° |
| C10 | C9 | H12 | 126.1° | 126.1° |
| C10 | N2 | C7 | 109.1° | 108.7° |
| N2 | C10 | H13 | 126.0° | 125.6° |
| C10 | N2 | H14 | 125.4° | 125.7° |
| C7 | N2 | H14 | 125.4° | 125.7° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 110.5° |
| H7 | C5 | H8 | 109.4° | 110.8° |
| H10 | C6 | H9 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C7 | 179.8° | 179.8° |
| O1 | C1 | N1 | C2 | 169.9° | 0.2° |
| O1 | C1 | C7 | C8 | 86.9° | 0.3° |
| O1 | C1 | C7 | N2 | 78.3° | 179.7° |
| O1 | C1 | N1 | H1 | 10.1° | 179.8° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 60.6° | 180.0° |
| N1 | C1 | C7 | C8 | 93.3° | 179.9° |
| N1 | C1 | C7 | N2 | 101.5° | 0.5° |
| C1 | N1 | C2 | H2 | 60.8° | 60.0° |
| C1 | N1 | C2 | H3 | 177.9° | 60.0° |
| N1 | C2 | C3 | H2 | 121.4° | 120.0° |
| N1 | C2 | C3 | H3 | 121.4° | 120.0° |
| N1 | C2 | C3 | C4 | 167.2° | 180.0° |
| N1 | C2 | C3 | O2 | 73.0° | 62.2° |
| C2 | N1 | C1 | C7 | 10.0° | 180.0° |
| N1 | C2 | H2 | H3 | 115.5° | 119.9° |
| N1 | C2 | C3 | H4 | 43.5° | 58.9° |
| C2 | C3 | C4 | O2 | 122.5° | 119.4° |
| C2 | C3 | C4 | H4 | 123.8° | 121.0° |
| C2 | C3 | C4 | C5 | 91.4° | 121.4° |
| C2 | C3 | O2 | C6 | 131.1° | 146.0° |
| C2 | C3 | O2 | H4 | 115.7° | 121.0° |
| C3 | C2 | H2 | H3 | 115.4° | 120.0° |
| C2 | C3 | C4 | H5 | 149.9° | 119.9° |
| C2 | C3 | C4 | H6 | 27.3° | 2.8° |
| C3 | C2 | N1 | H1 | 119.3° | 0.0° |
| C3 | C4 | C5 | H5 | 118.7° | 118.7° |
| C3 | C4 | C5 | H6 | 118.7° | 118.7° |
| C3 | C4 | C5 | C6 | 47.6° | 20.9° |
| C4 | C3 | O2 | C6 | 0.5° | 26.5° |
| C4 | C3 | O2 | H4 | 112.7° | 119.5° |
| C4 | C3 | C2 | H2 | 45.8° | 60.0° |
| C4 | C3 | C2 | H3 | 71.3° | 60.0° |
| C3 | C4 | H5 | H6 | 123.7° | 122.6° |
| C3 | C4 | C5 | H7 | 165.3° | 139.1° |
| C3 | C4 | C5 | H8 | 70.0° | 97.4° |
| C4 | C5 | C6 | H7 | 117.6° | 118.2° |
| C4 | C5 | C6 | H8 | 117.6° | 118.2° |
| C4 | C5 | C6 | O2 | 49.0° | 37.0° |
| C5 | C4 | C3 | O2 | 31.1° | 2.0° |
| C5 | C4 | C3 | H4 | 144.8° | 117.6° |
| C5 | C4 | H5 | H6 | 123.7° | 122.6° |
| C4 | C5 | H7 | H8 | 126.6° | 123.6° |
| C4 | C5 | C6 | H10 | 70.3° | 81.4° |
| C4 | C5 | C6 | H9 | 168.3° | 155.6° |
| C5 | C6 | O2 | H10 | 119.3° | 118.5° |
| C5 | C6 | O2 | H9 | 119.3° | 118.5° |
| C5 | C6 | O2 | C3 | 31.8° | 40.1° |
| C6 | C5 | C4 | H5 | 71.1° | 97.8° |
| C6 | C5 | C4 | H6 | 166.4° | 139.6° |
| C6 | C5 | H7 | H8 | 126.6° | 123.7° |
| C5 | C6 | H10 | H9 | 122.2° | 123.0° |
| C6 | O2 | C3 | H4 | 113.2° | 93.0° |
| O2 | C6 | C5 | H7 | 166.6° | 155.2° |
| O2 | C6 | C5 | H8 | 68.6° | 81.2° |
| O2 | C6 | H10 | H9 | 122.2° | 123.0° |
| O2 | C3 | C2 | H2 | 165.6° | 57.8° |
| O2 | C3 | C2 | H3 | 48.5° | 177.9° |
| O2 | C3 | C4 | H5 | 87.6° | 120.7° |
| O2 | C3 | C4 | H6 | 149.8° | 116.7° |
| C3 | O2 | C6 | H10 | 87.5° | 78.4° |
| C3 | O2 | C6 | H9 | 151.1° | 158.6° |
| C1 | C7 | C8 | N2 | 166.4° | 179.5° |
| C1 | C7 | C8 | C9 | 171.9° | 180.0° |
| C1 | C7 | N2 | C10 | 173.7° | 180.0° |
| C1 | C7 | C8 | H11 | 8.1° | 0.1° |
| C7 | C1 | N1 | H1 | 170.0° | 0.0° |
| C1 | C7 | N2 | H14 | 6.2° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 4.1° | 0.4° |
| C8 | C7 | N2 | C10 | 4.8° | 0.5° |
| C7 | C8 | C9 | H12 | 175.9° | 179.7° |
| C8 | C7 | N2 | H14 | 175.1° | 179.5° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | N2 | 1.1° | 0.1° |
| C9 | C8 | C7 | N2 | 5.5° | 0.5° |
| C8 | C9 | C10 | H13 | 178.9° | 179.7° |
| C9 | C10 | N2 | H13 | 180.0° | 179.8° |
| C9 | C10 | N2 | C7 | 2.4° | 0.2° |
| C10 | C9 | C8 | H11 | 175.9° | 179.7° |
| C9 | C10 | N2 | H14 | 177.6° | 179.7° |
| C10 | N2 | C7 | H14 | 180.0° | 180.0° |
| N2 | C10 | C9 | H12 | 178.9° | 180.0° |
| C7 | N2 | C10 | H13 | 177.6° | 180.0° |
| N2 | C7 | C8 | H11 | 174.5° | 179.6° |
| H13 | C10 | C9 | H12 | 1.1° | 0.2° |
| H13 | C10 | N2 | H14 | 2.4° | 0.0° |
| H2 | C2 | C3 | H4 | 77.9° | 179.0° |
| H2 | C2 | N1 | H1 | 119.3° | 120.1° |
| H3 | C2 | C3 | H4 | 165.0° | 61.0° |
| H3 | C2 | N1 | H1 | 2.1° | 120.0° |
| H4 | C3 | C4 | H5 | 26.1° | 1.1° |
| H4 | C3 | C4 | H6 | 96.5° | 123.8° |
| H5 | C4 | C5 | H7 | 46.6° | 20.4° |
| H5 | C4 | C5 | H8 | 171.3° | 144.0° |
| H6 | C4 | C5 | H7 | 76.0° | 102.2° |
| H6 | C4 | C5 | H8 | 48.7° | 21.3° |
| H7 | C5 | C6 | H10 | 47.3° | 36.7° |
| H7 | C5 | C6 | H9 | 74.1° | 86.3° |
| H8 | C5 | C6 | H10 | 172.1° | 160.3° |
| H8 | C5 | C6 | H9 | 50.6° | 37.3° |
| H11 | C8 | C9 | H12 | 4.1° | 0.2° |
