A1A7W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.56Å | 1.54Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C3 | C13 | sing | 1.57Å | 1.52Å | |
| C3 | C2 | sing | 1.56Å | 1.54Å | |
| C5 | C6 | sing | 1.56Å | 1.54Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C13 | C6 | sing | 1.57Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.50Å | 1.46Å | |
| C2 | N1 | sing | 1.48Å | 1.46Å | |
| N1 | C7 | sing | 1.38Å | 1.40Å | |
| C7 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 102.5° | 104.2° |
| C4 | C3 | C13 | 101.6° | 100.5° |
| C4 | C3 | C2 | 110.6° | 104.0° |
| C4 | C3 | H2 | 114.2° | 117.0° |
| C3 | C4 | H8 | 111.2° | 110.5° |
| C3 | C4 | H7 | 111.2° | 110.5° |
| C4 | C5 | C6 | 102.2° | 104.5° |
| C5 | C4 | H8 | 111.2° | 110.5° |
| C5 | C4 | H7 | 111.2° | 110.5° |
| C4 | C5 | H9 | 111.2° | 110.4° |
| C4 | C5 | H10 | 111.3° | 110.4° |
| C13 | C3 | C2 | 100.1° | 99.5° |
| C3 | C13 | C6 | 92.2° | 95.2° |
| C13 | C3 | H2 | 114.6° | 116.7° |
| C3 | C13 | H15 | 113.6° | 112.2° |
| C3 | C13 | H16 | 113.6° | 112.2° |
| C3 | C2 | C1 | 114.6° | 110.3° |
| C3 | C2 | N1 | 101.8° | 105.2° |
| C2 | C3 | H2 | 114.2° | 116.4° |
| C3 | C2 | H1 | 109.1° | 110.3° |
| C5 | C6 | C13 | 101.4° | 100.8° |
| C5 | C6 | N1 | 108.0° | 104.6° |
| C5 | C6 | H3 | 113.7° | 116.3° |
| C6 | C5 | H9 | 111.3° | 110.4° |
| C6 | C5 | H10 | 111.3° | 110.4° |
| O1 | C1 | C2 | 109.4° | 109.5° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.5° |
| C1 | O1 | H4 | 109.5° | 114.0° |
| C13 | C6 | N1 | 103.6° | 101.1° |
| C13 | C6 | H3 | 113.9° | 116.1° |
| C6 | C13 | H15 | 113.6° | 112.2° |
| C6 | C13 | H16 | 113.6° | 112.2° |
| C1 | C2 | N1 | 111.5° | 110.2° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C1 | C2 | H1 | 109.3° | 110.3° |
| C6 | N1 | C2 | 106.2° | 106.6° |
| C6 | N1 | C7 | 123.2° | 111.0° |
| N1 | C6 | H3 | 114.9° | 115.7° |
| C2 | N1 | C7 | 120.7° | 111.0° |
| N1 | C2 | H1 | 110.3° | 110.4° |
| N1 | C7 | N4 | 118.7° | 120.8° |
| N1 | C7 | C8 | 122.1° | 120.8° |
| N4 | C7 | C8 | 119.2° | 118.3° |
| C7 | N4 | C12 | 118.9° | 121.0° |
| C7 | C8 | C9 | 137.7° | 135.1° |
| C7 | C8 | C11 | 115.6° | 118.6° |
| C8 | C9 | C10 | 107.5° | 106.8° |
| C9 | C8 | C11 | 106.7° | 106.3° |
| C8 | C9 | H11 | 126.3° | 126.6° |
| C9 | C10 | N2 | 108.7° | 109.8° |
| C10 | C9 | H11 | 126.3° | 126.6° |
| C9 | C10 | H12 | 125.7° | 125.0° |
| N4 | C12 | N3 | 127.5° | 122.7° |
| N4 | C12 | H14 | 116.3° | 118.7° |
| C8 | C11 | N2 | 107.2° | 107.2° |
| C8 | C11 | N3 | 125.1° | 118.6° |
| C10 | N2 | C11 | 109.9° | 110.0° |
| C10 | N2 | H13 | 125.0° | 125.0° |
| N2 | C10 | H12 | 125.7° | 125.1° |
| C12 | N3 | C11 | 113.7° | 120.7° |
| N3 | C12 | H14 | 116.2° | 118.6° |
| N2 | C11 | N3 | 127.7° | 134.3° |
| C11 | N2 | H13 | 125.1° | 125.0° |
| H5 | C1 | H6 | 109.4° | 109.4° |
| H15 | C13 | H16 | 109.5° | 111.9° |
| H8 | C4 | H7 | 109.5° | 110.5° |
| H9 | C5 | H10 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H8 | 118.9° | 118.7° |
| C3 | C4 | C5 | H7 | 118.9° | 118.7° |
| C4 | C3 | C13 | C2 | 113.6° | 106.3° |
| C4 | C3 | C13 | H2 | 123.7° | 127.6° |
| C4 | C3 | C2 | H2 | 130.5° | 130.2° |
| C3 | C4 | C5 | C6 | 1.5° | 0.9° |
| C4 | C3 | C13 | C6 | 57.6° | 54.9° |
| C4 | C3 | C2 | C1 | 54.9° | 48.3° |
| C4 | C3 | C2 | N1 | 65.6° | 70.6° |
| C4 | C3 | C13 | H15 | 59.3° | 61.7° |
| C4 | C3 | C13 | H16 | 174.6° | 171.4° |
| C4 | C3 | C2 | H1 | 177.8° | 170.4° |
| C3 | C4 | H8 | H7 | 123.2° | 122.6° |
| C3 | C4 | C5 | H9 | 120.3° | 119.6° |
| C3 | C4 | C5 | H10 | 117.3° | 117.9° |
| C5 | C4 | C3 | C13 | 35.9° | 35.2° |
| C5 | C4 | C3 | C2 | 69.7° | 67.5° |
| C4 | C5 | C6 | H9 | 118.8° | 118.7° |
| C4 | C5 | C6 | H10 | 118.8° | 118.8° |
| C4 | C5 | C6 | C13 | 38.4° | 33.9° |
| C4 | C5 | C6 | N1 | 70.1° | 70.7° |
| C5 | C4 | C3 | H2 | 159.8° | 162.7° |
| C4 | C5 | C6 | H3 | 161.1° | 160.3° |
| C5 | C4 | H8 | H7 | 123.3° | 122.7° |
| C4 | C5 | H9 | H10 | 123.4° | 122.5° |
| C13 | C3 | C2 | H2 | 122.9° | 126.3° |
| C3 | C13 | C6 | C5 | 58.9° | 54.3° |
| C3 | C13 | C6 | H15 | 117.0° | 116.5° |
| C3 | C13 | C6 | H16 | 117.0° | 116.5° |
| C13 | C3 | C2 | C1 | 161.4° | 151.8° |
| C3 | C13 | C6 | N1 | 53.1° | 53.1° |
| C13 | C3 | C2 | N1 | 40.9° | 32.9° |
| C3 | C13 | C6 | H3 | 178.6° | 179.1° |
| C3 | C13 | H15 | H16 | 128.2° | 127.1° |
| C13 | C3 | C2 | H1 | 75.6° | 86.1° |
| C13 | C3 | C4 | H8 | 154.7° | 153.9° |
| C13 | C3 | C4 | H7 | 83.0° | 83.5° |
| C3 | C2 | C1 | O1 | 60.2° | 174.0° |
| C2 | C3 | C13 | C6 | 56.0° | 51.4° |
| C3 | C2 | C1 | N1 | 115.0° | 115.8° |
| C3 | C2 | C1 | H1 | 122.8° | 122.1° |
| C3 | C2 | N1 | C6 | 6.7° | 0.8° |
| C3 | C2 | N1 | H1 | 115.7° | 119.0° |
| C3 | C2 | N1 | C7 | 153.3° | 120.1° |
| C3 | C2 | C1 | H5 | 179.8° | 54.0° |
| C3 | C2 | C1 | H6 | 59.8° | 65.9° |
| C2 | C3 | C13 | H15 | 173.0° | 167.9° |
| C2 | C3 | C13 | H16 | 61.0° | 65.1° |
| C2 | C3 | C4 | H8 | 49.2° | 51.2° |
| C2 | C3 | C4 | H7 | 171.4° | 173.8° |
| C5 | C6 | C13 | N1 | 112.0° | 107.4° |
| C5 | C6 | C13 | H3 | 122.6° | 126.6° |
| C5 | C6 | N1 | H3 | 128.1° | 129.4° |
| C5 | C6 | N1 | C2 | 77.0° | 69.9° |
| C5 | C6 | N1 | C7 | 137.4° | 169.2° |
| C5 | C6 | C13 | H15 | 58.2° | 62.2° |
| C5 | C6 | C13 | H16 | 175.8° | 170.8° |
| C6 | C5 | C4 | H8 | 117.4° | 119.5° |
| C6 | C5 | C4 | H7 | 120.4° | 117.8° |
| C6 | C5 | H9 | H10 | 123.4° | 122.4° |
| O1 | C1 | C2 | H5 | 120.0° | 120.0° |
| O1 | C1 | C2 | H6 | 120.0° | 120.1° |
| O1 | C1 | C2 | N1 | 175.2° | 70.2° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| O1 | C1 | C2 | H1 | 62.6° | 51.9° |
| C13 | C6 | N1 | H3 | 124.8° | 126.3° |
| C13 | C6 | N1 | C2 | 30.1° | 34.5° |
| C13 | C6 | N1 | C7 | 115.6° | 86.5° |
| C6 | C13 | C3 | H2 | 178.7° | 177.5° |
| C6 | C13 | H15 | H16 | 128.2° | 127.1° |
| C13 | C6 | C5 | H9 | 157.2° | 84.9° |
| C13 | C6 | C5 | H10 | 80.4° | 152.6° |
| C1 | C2 | N1 | C6 | 129.4° | 118.1° |
| C1 | C2 | N1 | H1 | 121.6° | 122.0° |
| C1 | C2 | N1 | C7 | 84.0° | 120.9° |
| C1 | C2 | C3 | H2 | 75.6° | 81.9° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | O1 | H4 | 180.0° | 180.0° |
| C6 | N1 | C2 | C7 | 146.6° | 120.9° |
| C6 | N1 | C7 | N4 | 145.6° | 65.8° |
| C6 | N1 | C7 | C8 | 37.2° | 114.6° |
| N1 | C6 | C13 | H15 | 170.1° | 169.6° |
| N1 | C6 | C13 | H16 | 63.9° | 63.4° |
| C6 | N1 | C2 | H1 | 109.0° | 119.8° |
| N1 | C6 | C5 | H9 | 48.7° | 170.5° |
| N1 | C6 | C5 | H10 | 171.1° | 48.0° |
| C2 | N1 | C7 | N4 | 4.7° | 52.5° |
| C2 | N1 | C7 | C8 | 178.1° | 127.2° |
| N1 | C2 | C3 | H2 | 163.9° | 159.2° |
| C2 | N1 | C6 | H3 | 154.9° | 160.7° |
| N1 | C2 | C1 | H5 | 64.8° | 169.8° |
| N1 | C2 | C1 | H6 | 55.2° | 49.8° |
| N1 | C7 | N4 | C8 | 177.3° | 179.7° |
| N1 | C7 | C8 | C9 | 0.0° | 0.0° |
| N1 | C7 | N4 | C12 | 179.8° | 180.0° |
| N1 | C7 | C8 | C11 | 179.3° | 179.9° |
| C7 | N1 | C6 | H3 | 9.3° | 39.8° |
| C7 | N1 | C2 | H1 | 37.6° | 1.1° |
| N4 | C7 | C8 | C9 | 177.2° | 179.6° |
| N4 | C7 | C8 | C11 | 2.1° | 0.3° |
| C7 | N4 | C12 | N3 | 1.5° | 0.2° |
| C7 | N4 | C12 | H14 | 178.5° | 179.8° |
| C7 | C8 | C9 | C11 | 179.3° | 179.9° |
| C7 | C8 | C9 | C10 | 180.0° | 180.0° |
| C8 | C7 | N4 | C12 | 2.5° | 0.3° |
| C7 | C8 | C11 | N2 | 179.8° | 179.9° |
| C7 | C8 | C11 | N3 | 0.7° | 0.1° |
| C7 | C8 | C9 | H11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 0.4° | 0.1° |
| C9 | C8 | C11 | N2 | 0.7° | 0.2° |
| C9 | C8 | C11 | N3 | 178.8° | 179.8° |
| C8 | C9 | C10 | H12 | 179.6° | 179.8° |
| C10 | C9 | C8 | C11 | 0.7° | 0.1° |
| C9 | C10 | N2 | H12 | 180.0° | 179.9° |
| C9 | C10 | N2 | C11 | 0.1° | 0.2° |
| C9 | C10 | N2 | H13 | 179.9° | 180.0° |
| N4 | C12 | N3 | H14 | 180.0° | 180.0° |
| N4 | C12 | N3 | C11 | 0.1° | 0.0° |
| C8 | C11 | N2 | C10 | 0.5° | 0.3° |
| C8 | C11 | N3 | C12 | 0.3° | 0.0° |
| C8 | C11 | N2 | N3 | 179.5° | 180.0° |
| C8 | C11 | N2 | H13 | 179.5° | 180.0° |
| C11 | C8 | C9 | H11 | 179.3° | 180.0° |
| C10 | N2 | C11 | H13 | 180.0° | 179.8° |
| C10 | N2 | C11 | N3 | 179.0° | 179.8° |
| N2 | C10 | C9 | H11 | 179.6° | 179.8° |
| C12 | N3 | C11 | N2 | 179.1° | 180.0° |
| C11 | N2 | C10 | H12 | 179.9° | 179.7° |
| N3 | C11 | N2 | H13 | 1.0° | 0.0° |
| C11 | N3 | C12 | H14 | 179.9° | 180.0° |
| H13 | N2 | C10 | H12 | 0.1° | 0.1° |
| H2 | C3 | C13 | H15 | 64.3° | 66.0° |
| H2 | C3 | C13 | H16 | 61.7° | 61.0° |
| H2 | C3 | C2 | H1 | 47.3° | 40.2° |
| H2 | C3 | C4 | H8 | 81.4° | 78.6° |
| H2 | C3 | C4 | H7 | 40.9° | 44.0° |
| H3 | C6 | C13 | H15 | 64.4° | 64.4° |
| H3 | C6 | C13 | H16 | 61.6° | 62.6° |
| H3 | C6 | C5 | H9 | 80.1° | 41.5° |
| H3 | C6 | C5 | H10 | 42.3° | 81.0° |
| H11 | C9 | C10 | H12 | 0.4° | 0.2° |
| H5 | C1 | C2 | H1 | 57.4° | 68.1° |
| H5 | C1 | O1 | H4 | 60.1° | 60.0° |
| H6 | C1 | C2 | H1 | 177.4° | 171.9° |
| H6 | C1 | O1 | H4 | 60.0° | 59.9° |
| H8 | C4 | C5 | H9 | 1.5° | 121.8° |
| H8 | C4 | C5 | H10 | 123.8° | 0.8° |
| H7 | C4 | C5 | H9 | 120.8° | 0.9° |
| H7 | C4 | C5 | H10 | 1.5° | 123.5° |
