A1DXM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.55Å | 1.54Å | |
| C1 | C10 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | N1 | sing | 1.48Å | 1.46Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| N1 | C4 | sing | 1.38Å | 1.41Å | |
| C4 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.38Å | Aromatic |
| C9 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N5 | H1 | sing | 1.01Å | 1.00Å | |
| N5 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C1 | C2 | 110.5° | 110.7° |
| N5 | C1 | C10 | 111.9° | 110.7° |
| N5 | C1 | H2 | 110.2° | 110.8° |
| C1 | N5 | H1 | 109.5° | 111.0° |
| C1 | N5 | H17 | 109.5° | 111.0° |
| C2 | C1 | C10 | 105.6° | 102.8° |
| C1 | C2 | C3 | 104.9° | 101.7° |
| C2 | C1 | H2 | 109.3° | 110.8° |
| C1 | C2 | H4 | 110.6° | 111.0° |
| C1 | C2 | H3 | 110.6° | 111.0° |
| C1 | C10 | C11 | 116.1° | 114.8° |
| C1 | C10 | C13 | 120.4° | 114.7° |
| C1 | C10 | N1 | 102.4° | 108.0° |
| C10 | C1 | H2 | 109.3° | 110.8° |
| C2 | C3 | N1 | 105.7° | 104.8° |
| C3 | C2 | H4 | 110.6° | 111.0° |
| C3 | C2 | H3 | 110.6° | 110.9° |
| C2 | C3 | H5 | 110.4° | 110.3° |
| C2 | C3 | H6 | 110.4° | 110.4° |
| C11 | C10 | C13 | 85.8° | 87.6° |
| C11 | C10 | N1 | 115.3° | 115.4° |
| C10 | C11 | C12 | 90.2° | 86.9° |
| C10 | C11 | H12 | 114.0° | 113.5° |
| C10 | C11 | H11 | 114.0° | 113.7° |
| C13 | C10 | N1 | 117.4° | 115.5° |
| C10 | C13 | C12 | 90.2° | 87.0° |
| C10 | C13 | H15 | 114.1° | 113.7° |
| C10 | C13 | H16 | 114.0° | 113.6° |
| C10 | N1 | C3 | 106.9° | 108.3° |
| C10 | N1 | C4 | 124.2° | 111.0° |
| C3 | N1 | C4 | 119.0° | 111.0° |
| N1 | C3 | H5 | 110.4° | 110.3° |
| N1 | C3 | H6 | 110.4° | 110.4° |
| C11 | C12 | C13 | 87.5° | 87.2° |
| C12 | C11 | H12 | 114.0° | 113.7° |
| C12 | C11 | H11 | 114.1° | 113.6° |
| C11 | C12 | H13 | 114.6° | 113.5° |
| C11 | C12 | H14 | 114.7° | 113.7° |
| C12 | C13 | H15 | 114.1° | 113.7° |
| C12 | C13 | H16 | 114.0° | 113.7° |
| C13 | C12 | H13 | 114.6° | 113.7° |
| C13 | C12 | H14 | 114.6° | 113.5° |
| N1 | C4 | C9 | 122.6° | 120.9° |
| N1 | C4 | N2 | 118.8° | 120.8° |
| C9 | C4 | N2 | 118.6° | 118.3° |
| C4 | C9 | C8 | 137.9° | 135.0° |
| C4 | C9 | C6 | 114.9° | 118.7° |
| C4 | N2 | C5 | 119.7° | 121.0° |
| C9 | C8 | C7 | 107.2° | 106.8° |
| C8 | C9 | C6 | 107.2° | 106.2° |
| C9 | C8 | H10 | 126.4° | 126.6° |
| C8 | C7 | N4 | 108.6° | 109.8° |
| C8 | C7 | H9 | 125.7° | 125.1° |
| C7 | C8 | H10 | 126.4° | 126.6° |
| C9 | C6 | N4 | 106.5° | 107.2° |
| C9 | C6 | N3 | 126.5° | 118.6° |
| N2 | C5 | N3 | 128.2° | 122.7° |
| N2 | C5 | H7 | 115.9° | 118.6° |
| C7 | N4 | C6 | 110.5° | 110.0° |
| N4 | C7 | H9 | 125.7° | 125.1° |
| C7 | N4 | H8 | 124.7° | 125.0° |
| C5 | N3 | C6 | 112.1° | 120.7° |
| N3 | C5 | H7 | 115.9° | 118.7° |
| N4 | C6 | N3 | 126.9° | 134.3° |
| C6 | N4 | H8 | 124.7° | 125.0° |
| H15 | C13 | H16 | 109.5° | 112.9° |
| H12 | C11 | H11 | 109.5° | 112.9° |
| H13 | C12 | H14 | 109.5° | 112.9° |
| H4 | C2 | H3 | 109.4° | 110.9° |
| H5 | C3 | H6 | 109.5° | 110.4° |
| H1 | N5 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C1 | C2 | C10 | 121.2° | 118.3° |
| N5 | C1 | C2 | H2 | 121.4° | 123.3° |
| N5 | C1 | C10 | H2 | 122.3° | 123.3° |
| N5 | C1 | C2 | C3 | 111.6° | 153.5° |
| N5 | C1 | C10 | C11 | 35.2° | 10.0° |
| N5 | C1 | C10 | C13 | 136.3° | 89.4° |
| N5 | C1 | C10 | N1 | 91.3° | 140.2° |
| N5 | C1 | C2 | H4 | 7.7° | 35.3° |
| N5 | C1 | C2 | H3 | 129.1° | 88.5° |
| C1 | N5 | H1 | H17 | 120.0° | 123.9° |
| C2 | C1 | C10 | H2 | 117.4° | 118.4° |
| C1 | C2 | C3 | H4 | 119.3° | 118.2° |
| C1 | C2 | C3 | H3 | 119.3° | 118.1° |
| C2 | C1 | C10 | C11 | 155.4° | 108.3° |
| C2 | C1 | C10 | C13 | 103.5° | 152.3° |
| C2 | C1 | C10 | N1 | 29.0° | 21.9° |
| C1 | C2 | C3 | N1 | 13.9° | 36.8° |
| C1 | C2 | H4 | H3 | 122.1° | 123.8° |
| C1 | C2 | C3 | H5 | 133.3° | 155.6° |
| C1 | C2 | C3 | H6 | 105.5° | 82.1° |
| C2 | C1 | N5 | H1 | 180.0° | 173.5° |
| C2 | C1 | N5 | H17 | 60.0° | 49.6° |
| C10 | C1 | C2 | C3 | 9.6° | 35.2° |
| C1 | C10 | C11 | C13 | 122.0° | 116.3° |
| C1 | C10 | C11 | N1 | 119.7° | 126.5° |
| C1 | C10 | C13 | N1 | 125.8° | 126.6° |
| C1 | C10 | N1 | C3 | 39.0° | 1.1° |
| C1 | C10 | C11 | C12 | 103.3° | 91.2° |
| C1 | C10 | C13 | C12 | 99.3° | 91.3° |
| C1 | C10 | N1 | C4 | 176.1° | 123.2° |
| C1 | C10 | C13 | H15 | 144.1° | 23.2° |
| C1 | C10 | C13 | H16 | 17.3° | 154.1° |
| C1 | C10 | C11 | H12 | 13.3° | 154.2° |
| C1 | C10 | C11 | H11 | 140.1° | 23.3° |
| C10 | C1 | C2 | H4 | 128.9° | 82.9° |
| C10 | C1 | C2 | H3 | 109.7° | 153.2° |
| C10 | C1 | N5 | H1 | 62.6° | 73.2° |
| C10 | C1 | N5 | H17 | 177.4° | 162.9° |
| C2 | C3 | N1 | C10 | 33.5° | 24.0° |
| C2 | C3 | N1 | H5 | 119.4° | 118.8° |
| C2 | C3 | N1 | H6 | 119.4° | 118.9° |
| C2 | C3 | N1 | C4 | 179.3° | 146.1° |
| C3 | C2 | C1 | H2 | 127.0° | 83.2° |
| C3 | C2 | H4 | H3 | 122.1° | 123.8° |
| C2 | C3 | H5 | H6 | 121.8° | 122.3° |
| C11 | C10 | C13 | N1 | 116.3° | 117.1° |
| C11 | C10 | N1 | C3 | 165.9° | 131.1° |
| C10 | C11 | C12 | H12 | 116.6° | 114.4° |
| C10 | C11 | C12 | H11 | 116.6° | 114.6° |
| C11 | C10 | C13 | C12 | 18.6° | 25.0° |
| C11 | C10 | N1 | C4 | 49.1° | 106.8° |
| C11 | C10 | C13 | H15 | 98.0° | 139.6° |
| C11 | C10 | C13 | H16 | 135.3° | 89.5° |
| C10 | C11 | H12 | H11 | 129.1° | 131.3° |
| C10 | C11 | C12 | H13 | 97.1° | 139.6° |
| C10 | C11 | C12 | H14 | 135.0° | 89.6° |
| C11 | C10 | C1 | H2 | 87.1° | 133.3° |
| C13 | C10 | N1 | C3 | 95.3° | 128.8° |
| C10 | C13 | C12 | H15 | 116.6° | 114.6° |
| C10 | C13 | C12 | H16 | 116.6° | 114.5° |
| C13 | C10 | N1 | C4 | 49.7° | 6.7° |
| C10 | C13 | H15 | H16 | 129.1° | 131.3° |
| C13 | C10 | C11 | H12 | 135.2° | 89.5° |
| C13 | C10 | C11 | H11 | 98.0° | 139.5° |
| C10 | C13 | C12 | H13 | 97.1° | 139.5° |
| C10 | C13 | C12 | H14 | 135.0° | 89.7° |
| C13 | C10 | C1 | H2 | 14.0° | 33.9° |
| C10 | N1 | C3 | C4 | 147.1° | 122.1° |
| N1 | C10 | C11 | C12 | 137.0° | 142.2° |
| N1 | C10 | C13 | C12 | 135.0° | 142.1° |
| C10 | N1 | C4 | C9 | 177.6° | 113.8° |
| C10 | N1 | C4 | N2 | 2.4° | 65.9° |
| N1 | C10 | C13 | H15 | 18.3° | 103.3° |
| N1 | C10 | C13 | H16 | 108.4° | 27.6° |
| N1 | C10 | C11 | H12 | 106.4° | 27.7° |
| N1 | C10 | C11 | H11 | 20.4° | 103.3° |
| N1 | C10 | C1 | H2 | 146.4° | 96.4° |
| C10 | N1 | C3 | H5 | 152.9° | 142.8° |
| C10 | N1 | C3 | H6 | 85.9° | 94.9° |
| C3 | N1 | C4 | C9 | 41.3° | 125.7° |
| C3 | N1 | C4 | N2 | 138.7° | 54.5° |
| N1 | C3 | C2 | H4 | 105.4° | 81.4° |
| N1 | C3 | C2 | H3 | 133.2° | 154.9° |
| N1 | C3 | H5 | H6 | 121.7° | 122.3° |
| C11 | C12 | C13 | H13 | 116.1° | 114.5° |
| C11 | C12 | C13 | H14 | 116.1° | 114.7° |
| C11 | C12 | C13 | H15 | 97.7° | 139.5° |
| C11 | C12 | C13 | H16 | 135.5° | 89.6° |
| C12 | C11 | H12 | H11 | 129.2° | 131.4° |
| C11 | C12 | H13 | H14 | 130.5° | 131.2° |
| C12 | C13 | H15 | H16 | 129.1° | 131.3° |
| C13 | C12 | C11 | H12 | 135.5° | 89.5° |
| C13 | C12 | C11 | H11 | 97.7° | 139.5° |
| C13 | C12 | H13 | H14 | 130.4° | 131.1° |
| N1 | C4 | C9 | N2 | 180.0° | 179.8° |
| N1 | C4 | C9 | C8 | 0.1° | 0.3° |
| N1 | C4 | C9 | C6 | 179.9° | 179.7° |
| N1 | C4 | N2 | C5 | 179.8° | 179.7° |
| C4 | N1 | C3 | H5 | 59.9° | 95.1° |
| C4 | N1 | C3 | H6 | 61.3° | 27.2° |
| C4 | C9 | C8 | C6 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 180.0° | 180.0° |
| C9 | C4 | N2 | C5 | 0.1° | 0.1° |
| C4 | C9 | C6 | N4 | 180.0° | 180.0° |
| C4 | C9 | C6 | N3 | 0.3° | 0.0° |
| C4 | C9 | C8 | H10 | 0.0° | 0.0° |
| N2 | C4 | C9 | C8 | 179.9° | 180.0° |
| N2 | C4 | C9 | C6 | 0.1° | 0.0° |
| C4 | N2 | C5 | N3 | 0.2° | 0.0° |
| C4 | N2 | C5 | H7 | 179.8° | 180.0° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | N4 | 0.1° | 0.0° |
| C8 | C9 | C6 | N4 | 0.0° | 0.0° |
| C8 | C9 | C6 | N3 | 179.7° | 180.0° |
| C9 | C8 | C7 | H9 | 179.9° | 180.0° |
| C7 | C8 | C9 | C6 | 0.1° | 0.0° |
| C8 | C7 | N4 | H9 | 180.0° | 179.9° |
| C8 | C7 | N4 | C6 | 0.1° | 0.1° |
| C8 | C7 | N4 | H8 | 179.9° | 180.0° |
| C9 | C6 | N4 | C7 | 0.0° | 0.1° |
| C9 | C6 | N3 | C5 | 0.2° | 0.0° |
| C9 | C6 | N4 | N3 | 179.7° | 180.0° |
| C6 | C9 | C8 | H10 | 179.9° | 180.0° |
| C9 | C6 | N4 | H8 | 180.0° | 180.0° |
| N2 | C5 | N3 | H7 | 180.0° | 180.0° |
| N2 | C5 | N3 | C6 | 0.0° | 0.0° |
| C7 | N4 | C6 | H8 | 180.0° | 179.9° |
| C7 | N4 | C6 | N3 | 179.8° | 180.0° |
| N4 | C7 | C8 | H10 | 179.9° | 179.9° |
| C5 | N3 | C6 | N4 | 179.9° | 180.0° |
| C6 | N4 | C7 | H9 | 179.9° | 180.0° |
| C6 | N3 | C5 | H7 | 180.0° | 180.0° |
| N3 | C6 | N4 | H8 | 0.3° | 0.1° |
| H15 | C13 | C12 | H13 | 146.3° | 106.0° |
| H15 | C13 | C12 | H14 | 18.4° | 24.8° |
| H16 | C13 | C12 | H13 | 19.5° | 25.0° |
| H16 | C13 | C12 | H14 | 108.4° | 155.8° |
| H12 | C11 | C12 | H13 | 19.4° | 25.2° |
| H12 | C11 | C12 | H14 | 108.4° | 156.0° |
| H11 | C11 | C12 | H13 | 146.3° | 105.9° |
| H11 | C11 | C12 | H14 | 18.4° | 24.9° |
| H2 | C1 | C2 | H4 | 113.7° | 158.7° |
| H2 | C1 | C2 | H3 | 7.7° | 34.8° |
| H2 | C1 | N5 | H1 | 59.2° | 50.2° |
| H2 | C1 | N5 | H17 | 60.8° | 73.8° |
| H4 | C2 | C3 | H5 | 14.0° | 37.4° |
| H4 | C2 | C3 | H6 | 135.2° | 159.7° |
| H3 | C2 | C3 | H5 | 107.4° | 86.4° |
| H3 | C2 | C3 | H6 | 13.8° | 36.0° |
| H9 | C7 | C8 | H10 | 0.1° | 0.0° |
| H9 | C7 | N4 | H8 | 0.1° | 0.1° |
