A1DTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| C3 | C13 | sing | 1.53Å | 1.54Å | |
| N1 | N6 | sing | 1.29Å | 1.36Å | Aromatic |
| C1 | N7 | sing | 1.34Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| N6 | N7 | doub | 1.29Å | 1.29Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.41Å | |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 111.3° | 109.1° |
| C4 | C5 | C6 | 110.6° | 109.3° |
| C5 | C4 | H5 | 109.0° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.6° |
| C4 | C5 | H7 | 109.2° | 109.5° |
| C4 | C5 | H6 | 109.2° | 109.4° |
| C4 | C3 | N1 | 110.9° | 109.5° |
| C4 | C3 | C13 | 113.2° | 109.3° |
| C4 | C3 | H3 | 107.4° | 109.6° |
| C3 | C4 | H5 | 109.0° | 109.5° |
| C3 | C4 | H4 | 109.0° | 109.5° |
| C5 | C6 | N2 | 109.4° | 109.5° |
| C6 | C5 | H7 | 109.2° | 109.5° |
| C6 | C5 | H6 | 109.2° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| N1 | C2 | C1 | 103.3° | 106.2° |
| C2 | N1 | C3 | 127.9° | 125.9° |
| C2 | N1 | N6 | 111.5° | 108.2° |
| N1 | C2 | H2 | 128.4° | 126.9° |
| C2 | C1 | N7 | 109.2° | 106.5° |
| C2 | C1 | H1 | 125.4° | 126.7° |
| C1 | C2 | H2 | 128.4° | 126.9° |
| N1 | C3 | C13 | 109.1° | 109.5° |
| C3 | N1 | N6 | 120.5° | 125.9° |
| N1 | C3 | H3 | 108.6° | 109.5° |
| C3 | C13 | N2 | 111.9° | 109.5° |
| C3 | C13 | H14 | 108.9° | 109.4° |
| C3 | C13 | H15 | 108.8° | 109.4° |
| C13 | C3 | H3 | 107.4° | 109.5° |
| N1 | N6 | N7 | 107.0° | 110.2° |
| C1 | N7 | N6 | 109.0° | 108.9° |
| N7 | C1 | H1 | 125.4° | 126.8° |
| C6 | N2 | C13 | 116.4° | 111.2° |
| C6 | N2 | C7 | 117.6° | 111.0° |
| N2 | C6 | H9 | 109.5° | 109.4° |
| N2 | C6 | H8 | 109.5° | 109.4° |
| C13 | N2 | C7 | 118.5° | 111.0° |
| N2 | C13 | H14 | 108.9° | 109.4° |
| N2 | C13 | H15 | 108.9° | 109.5° |
| N2 | C7 | N3 | 118.4° | 120.8° |
| N2 | C7 | C12 | 123.3° | 120.9° |
| N3 | C7 | C12 | 118.2° | 118.3° |
| C7 | N3 | C8 | 120.2° | 121.1° |
| C7 | C12 | C11 | 137.7° | 135.1° |
| C7 | C12 | C9 | 115.0° | 118.7° |
| C12 | C11 | C10 | 107.1° | 106.8° |
| C11 | C12 | C9 | 107.3° | 106.2° |
| C12 | C11 | H13 | 126.5° | 126.6° |
| C11 | C10 | N5 | 108.5° | 109.8° |
| C10 | C11 | H13 | 126.5° | 126.6° |
| C11 | C10 | H12 | 125.7° | 125.1° |
| N3 | C8 | N4 | 128.3° | 122.7° |
| N3 | C8 | H10 | 115.9° | 118.7° |
| C12 | C9 | N5 | 106.4° | 107.1° |
| C12 | C9 | N4 | 126.8° | 118.5° |
| C10 | N5 | C9 | 110.7° | 110.0° |
| N5 | C10 | H12 | 125.8° | 125.1° |
| C10 | N5 | H11 | 124.7° | 125.0° |
| C8 | N4 | C9 | 111.5° | 120.7° |
| N4 | C8 | H10 | 115.8° | 118.7° |
| N5 | C9 | N4 | 126.8° | 134.3° |
| C9 | N5 | H11 | 124.6° | 124.9° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H5 | C4 | H4 | 109.5° | 109.6° |
| H7 | C5 | H6 | 109.5° | 109.6° |
| H9 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H5 | 120.2° | 119.8° |
| C5 | C4 | C3 | H4 | 120.3° | 119.9° |
| C4 | C5 | C6 | H7 | 120.2° | 120.0° |
| C4 | C5 | C6 | H6 | 120.2° | 119.9° |
| C5 | C4 | C3 | N1 | 93.8° | 177.6° |
| C5 | C4 | C3 | C13 | 29.2° | 57.7° |
| C4 | C5 | C6 | N2 | 66.4° | 59.2° |
| C5 | C4 | C3 | H3 | 147.7° | 62.3° |
| C5 | C4 | H5 | H4 | 119.2° | 120.2° |
| C4 | C5 | H7 | H6 | 119.5° | 120.1° |
| C4 | C5 | C6 | H9 | 173.6° | 179.2° |
| C4 | C5 | C6 | H8 | 53.6° | 60.7° |
| C3 | C4 | C5 | C6 | 28.4° | 57.7° |
| C4 | C3 | N1 | C2 | 14.3° | 34.8° |
| C4 | C3 | N1 | C13 | 125.4° | 119.8° |
| C4 | C3 | N1 | H3 | 117.8° | 120.2° |
| C4 | C3 | C13 | H3 | 118.4° | 120.0° |
| C4 | C3 | N1 | N6 | 163.6° | 145.3° |
| C4 | C3 | C13 | N2 | 54.5° | 59.2° |
| C4 | C3 | C13 | H14 | 174.9° | 60.8° |
| C4 | C3 | C13 | H15 | 65.8° | 179.2° |
| C3 | C4 | H5 | H4 | 119.2° | 120.2° |
| C3 | C4 | C5 | H7 | 91.8° | 62.3° |
| C3 | C4 | C5 | H6 | 148.6° | 177.6° |
| C5 | C6 | N2 | H9 | 120.0° | 120.0° |
| C5 | C6 | N2 | H8 | 120.0° | 120.0° |
| C5 | C6 | N2 | C13 | 41.6° | 61.7° |
| C5 | C6 | N2 | C7 | 169.2° | 174.1° |
| C6 | C5 | C4 | H5 | 91.9° | 177.5° |
| C6 | C5 | C4 | H4 | 148.7° | 62.2° |
| C6 | C5 | H7 | H6 | 119.5° | 120.1° |
| C5 | C6 | H9 | H8 | 120.1° | 120.0° |
| N1 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | N1 | C3 | N6 | 177.9° | 180.0° |
| C2 | N1 | C3 | C13 | 139.7° | 85.0° |
| N1 | C2 | C1 | N7 | 0.5° | 0.0° |
| C2 | N1 | N6 | N7 | 0.8° | 0.0° |
| N1 | C2 | C1 | H1 | 179.5° | 179.7° |
| C2 | N1 | C3 | H3 | 103.5° | 154.9° |
| C1 | C2 | N1 | C3 | 178.8° | 180.0° |
| C1 | C2 | N1 | N6 | 0.8° | 0.0° |
| C2 | C1 | N7 | H1 | 180.0° | 179.7° |
| C2 | C1 | N7 | N6 | 0.0° | 0.0° |
| N1 | C3 | C13 | H3 | 117.6° | 120.1° |
| N1 | C3 | C13 | N2 | 69.5° | 179.1° |
| C3 | N1 | N6 | N7 | 179.0° | 180.0° |
| N1 | C3 | C13 | H14 | 50.9° | 59.1° |
| N1 | C3 | C13 | H15 | 170.2° | 60.8° |
| C3 | N1 | C2 | H2 | 1.2° | 0.0° |
| N1 | C3 | C4 | H5 | 26.4° | 62.6° |
| N1 | C3 | C4 | H4 | 145.9° | 57.7° |
| C13 | C3 | N1 | N6 | 38.2° | 94.9° |
| C3 | C13 | N2 | C6 | 16.8° | 61.7° |
| C3 | C13 | N2 | H14 | 120.4° | 120.0° |
| C3 | C13 | N2 | H15 | 120.3° | 120.0° |
| C3 | C13 | N2 | C7 | 132.2° | 174.2° |
| C3 | C13 | H14 | H15 | 118.9° | 120.0° |
| C13 | C3 | C4 | H5 | 149.5° | 177.5° |
| C13 | C3 | C4 | H4 | 91.1° | 62.3° |
| N1 | N6 | N7 | C1 | 0.5° | 0.0° |
| N6 | N1 | C2 | H2 | 179.2° | 179.9° |
| N6 | N1 | C3 | H3 | 78.6° | 25.1° |
| N7 | C1 | C2 | H2 | 179.5° | 180.0° |
| C6 | N2 | C13 | C7 | 149.0° | 124.1° |
| C6 | N2 | C7 | N3 | 137.7° | 124.2° |
| C6 | N2 | C7 | C12 | 43.0° | 55.8° |
| C6 | N2 | C13 | H14 | 137.2° | 58.3° |
| C6 | N2 | C13 | H15 | 103.5° | 178.3° |
| N2 | C6 | C5 | H7 | 53.8° | 60.8° |
| N2 | C6 | C5 | H6 | 173.4° | 179.1° |
| N2 | C6 | H9 | H8 | 120.0° | 119.9° |
| C13 | N2 | C7 | N3 | 10.9° | 0.0° |
| C13 | N2 | C7 | C12 | 168.4° | 180.0° |
| N2 | C13 | H14 | H15 | 118.9° | 120.0° |
| N2 | C13 | C3 | H3 | 173.0° | 60.8° |
| C13 | N2 | C6 | H9 | 161.6° | 178.2° |
| C13 | N2 | C6 | H8 | 78.4° | 58.3° |
| N6 | N7 | C1 | H1 | 180.0° | 179.7° |
| N2 | C7 | N3 | C12 | 179.4° | 180.0° |
| N2 | C7 | C12 | C11 | 0.2° | 0.0° |
| N2 | C7 | N3 | C8 | 179.8° | 180.0° |
| N2 | C7 | C12 | C9 | 179.6° | 180.0° |
| C7 | N2 | C13 | H14 | 11.8° | 65.9° |
| C7 | N2 | C13 | H15 | 107.5° | 54.1° |
| C7 | N2 | C6 | H9 | 49.2° | 54.1° |
| C7 | N2 | C6 | H8 | 70.9° | 65.9° |
| N3 | C7 | C12 | C11 | 179.6° | 180.0° |
| N3 | C7 | C12 | C9 | 0.2° | 0.0° |
| C7 | N3 | C8 | N4 | 0.4° | 0.0° |
| C7 | N3 | C8 | H10 | 179.6° | 179.9° |
| C7 | C12 | C11 | C9 | 179.8° | 179.9° |
| C7 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C7 | N3 | C8 | 0.4° | 0.0° |
| C7 | C12 | C9 | N5 | 180.0° | 180.0° |
| C7 | C12 | C9 | N4 | 0.0° | 0.0° |
| C7 | C12 | C11 | H13 | 0.1° | 0.2° |
| C12 | C11 | C10 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | N5 | 0.1° | 0.0° |
| C11 | C12 | C9 | N5 | 0.1° | 0.0° |
| C11 | C12 | C9 | N4 | 179.9° | 180.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C9 | 0.1° | 0.0° |
| C11 | C10 | N5 | H12 | 180.0° | 179.9° |
| C11 | C10 | N5 | C9 | 0.0° | 0.0° |
| C11 | C10 | N5 | H11 | 180.0° | 180.0° |
| N3 | C8 | N4 | H10 | 180.0° | 179.9° |
| N3 | C8 | N4 | C9 | 0.1° | 0.0° |
| C12 | C9 | N5 | C10 | 0.0° | 0.0° |
| C12 | C9 | N4 | C8 | 0.1° | 0.0° |
| C12 | C9 | N5 | N4 | 180.0° | 180.0° |
| C9 | C12 | C11 | H13 | 179.9° | 179.7° |
| C12 | C9 | N5 | H11 | 180.0° | 180.0° |
| C10 | N5 | C9 | H11 | 180.0° | 180.0° |
| C10 | N5 | C9 | N4 | 180.0° | 180.0° |
| N5 | C10 | C11 | H13 | 180.0° | 179.7° |
| C8 | N4 | C9 | N5 | 179.9° | 180.0° |
| C9 | N5 | C10 | H12 | 180.0° | 179.9° |
| C9 | N4 | C8 | H10 | 179.9° | 180.0° |
| N4 | C9 | N5 | H11 | 0.0° | 0.0° |
| H14 | C13 | C3 | H3 | 66.7° | 179.2° |
| H15 | C13 | C3 | H3 | 52.6° | 59.2° |
| H13 | C11 | C10 | H12 | 0.0° | 0.2° |
| H1 | C1 | C2 | H2 | 0.4° | 0.2° |
| H12 | C10 | N5 | H11 | 0.0° | 0.0° |
| H3 | C3 | C4 | H5 | 92.1° | 57.6° |
| H3 | C3 | C4 | H4 | 27.4° | 177.8° |
| H5 | C4 | C5 | H7 | 148.0° | 57.6° |
| H5 | C4 | C5 | H6 | 28.3° | 62.6° |
| H4 | C4 | C5 | H7 | 28.5° | 177.8° |
| H4 | C4 | C5 | H6 | 91.1° | 57.7° |
| H7 | C5 | C6 | H9 | 66.2° | 59.2° |
| H7 | C5 | C6 | H8 | 173.7° | 179.3° |
| H6 | C5 | C6 | H9 | 53.5° | 60.9° |
| H6 | C5 | C6 | H8 | 66.6° | 59.1° |
