A4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| N4 | C6 | sing | 1.38Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C6 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.45Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | C11 | 110.9° | 109.5° |
| O1 | C13 | H4 | 109.1° | 109.5° |
| O1 | C13 | H5 | 109.1° | 109.4° |
| C13 | O1 | H18 | 109.5° | 114.0° |
| C13 | C11 | C10 | 106.4° | 109.5° |
| C13 | C11 | C12 | 107.7° | 109.5° |
| C11 | C13 | H4 | 109.1° | 109.5° |
| C11 | C13 | H5 | 109.1° | 109.5° |
| C13 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | C12 | 114.4° | 109.3° |
| C11 | C10 | C9 | 112.6° | 109.2° |
| C11 | C10 | H13 | 108.7° | 109.5° |
| C11 | C10 | H14 | 108.7° | 109.6° |
| C10 | C11 | H15 | 109.3° | 109.5° |
| C11 | C12 | N4 | 116.1° | 109.6° |
| C12 | C11 | H15 | 109.3° | 109.5° |
| C11 | C12 | H16 | 107.8° | 109.5° |
| C11 | C12 | H17 | 107.8° | 109.5° |
| C10 | C9 | C8 | 110.4° | 109.3° |
| C10 | C9 | H2 | 109.3° | 109.5° |
| C10 | C9 | H3 | 109.2° | 109.5° |
| C9 | C10 | H13 | 108.7° | 109.5° |
| C9 | C10 | H14 | 108.7° | 109.5° |
| C12 | N4 | C8 | 116.3° | 111.2° |
| C12 | N4 | C6 | 120.0° | 111.0° |
| N4 | C12 | H16 | 107.8° | 109.4° |
| N4 | C12 | H17 | 107.8° | 109.5° |
| C9 | C8 | N4 | 112.2° | 109.5° |
| C8 | C9 | H2 | 109.2° | 109.5° |
| C8 | C9 | H3 | 109.3° | 109.5° |
| C9 | C8 | H6 | 108.8° | 109.5° |
| C9 | C8 | H7 | 108.8° | 109.4° |
| C8 | N4 | C6 | 119.0° | 111.0° |
| N4 | C8 | H6 | 108.8° | 109.5° |
| N4 | C8 | H7 | 108.8° | 109.5° |
| N4 | C6 | N2 | 116.0° | 120.9° |
| N4 | C6 | C5 | 118.2° | 120.8° |
| C1 | C2 | C5 | 129.9° | 126.6° |
| C1 | C2 | C3 | 123.8° | 126.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| N2 | C6 | C5 | 125.5° | 118.3° |
| C6 | N2 | C7 | 114.2° | 121.0° |
| C6 | C5 | C2 | 144.0° | 135.1° |
| C6 | C5 | C4 | 111.0° | 118.7° |
| C5 | C2 | C3 | 106.3° | 106.9° |
| C2 | C5 | C4 | 105.0° | 106.2° |
| C2 | C3 | N1 | 111.0° | 109.8° |
| C2 | C3 | H11 | 124.5° | 125.2° |
| N2 | C7 | N3 | 128.9° | 122.8° |
| N2 | C7 | H1 | 115.5° | 118.6° |
| C5 | C4 | N3 | 124.3° | 118.5° |
| C5 | C4 | N1 | 109.0° | 107.2° |
| C3 | N1 | C4 | 108.6° | 110.0° |
| N1 | C3 | H11 | 124.5° | 125.1° |
| C3 | N1 | H12 | 125.7° | 125.0° |
| C7 | N3 | C4 | 116.0° | 120.7° |
| N3 | C7 | H1 | 115.6° | 118.6° |
| N3 | C4 | N1 | 126.7° | 134.3° |
| C4 | N1 | H12 | 125.7° | 124.9° |
| H2 | C9 | H3 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.4° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C11 | H4 | 120.2° | 120.1° |
| O1 | C13 | C11 | H5 | 120.2° | 120.0° |
| O1 | C13 | C11 | C10 | 121.1° | 65.0° |
| O1 | C13 | C11 | C12 | 115.7° | 175.2° |
| O1 | C13 | H4 | H5 | 119.3° | 120.0° |
| O1 | C13 | C11 | H15 | 3.1° | 55.1° |
| C13 | C11 | C10 | C12 | 118.8° | 119.9° |
| C13 | C11 | C10 | H15 | 118.2° | 120.1° |
| C13 | C11 | C12 | H15 | 118.9° | 120.1° |
| C13 | C11 | C10 | C9 | 162.1° | 62.3° |
| C13 | C11 | C12 | N4 | 153.5° | 60.7° |
| C11 | C13 | H4 | H5 | 119.3° | 120.0° |
| C13 | C11 | C10 | H13 | 41.7° | 177.8° |
| C13 | C11 | C10 | H14 | 77.4° | 57.7° |
| C13 | C11 | C12 | H16 | 85.5° | 59.3° |
| C13 | C11 | C12 | H17 | 32.5° | 179.2° |
| C11 | C13 | O1 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | H15 | 123.0° | 120.0° |
| C11 | C10 | C9 | H13 | 120.4° | 119.9° |
| C11 | C10 | C9 | H14 | 120.5° | 120.0° |
| C10 | C11 | C12 | N4 | 35.4° | 59.2° |
| C11 | C10 | C9 | C8 | 54.1° | 57.6° |
| C11 | C10 | C9 | H2 | 174.2° | 177.6° |
| C11 | C10 | C9 | H3 | 66.1° | 62.3° |
| C10 | C11 | C13 | H4 | 118.7° | 55.0° |
| C10 | C11 | C13 | H5 | 0.9° | 175.0° |
| C11 | C10 | H13 | H14 | 118.6° | 120.2° |
| C10 | C11 | C12 | H16 | 156.3° | 179.2° |
| C10 | C11 | C12 | H17 | 85.6° | 60.9° |
| C12 | C11 | C10 | C9 | 43.3° | 57.6° |
| C11 | C12 | N4 | H16 | 121.0° | 120.1° |
| C11 | C12 | N4 | H17 | 121.0° | 120.0° |
| C11 | C12 | N4 | C8 | 39.3° | 61.7° |
| C11 | C12 | N4 | C6 | 116.3° | 174.2° |
| C12 | C11 | C13 | H4 | 4.5° | 64.8° |
| C12 | C11 | C13 | H5 | 124.1° | 55.2° |
| C12 | C11 | C10 | H13 | 77.2° | 62.3° |
| C12 | C11 | C10 | H14 | 163.8° | 177.6° |
| C11 | C12 | H16 | H17 | 117.0° | 120.0° |
| C10 | C9 | C8 | H2 | 120.1° | 120.0° |
| C10 | C9 | C8 | H3 | 120.1° | 120.0° |
| C10 | C9 | C8 | N4 | 57.3° | 59.2° |
| C10 | C9 | H2 | H3 | 119.6° | 120.1° |
| C10 | C9 | C8 | H6 | 63.1° | 179.2° |
| C10 | C9 | C8 | H7 | 177.7° | 60.8° |
| C9 | C10 | H13 | H14 | 118.6° | 120.1° |
| C9 | C10 | C11 | H15 | 79.7° | 177.6° |
| C12 | N4 | C8 | C9 | 50.5° | 61.7° |
| C12 | N4 | C8 | C6 | 155.9° | 124.1° |
| C12 | N4 | C6 | N2 | 120.7° | 58.8° |
| C12 | N4 | C6 | C5 | 65.4° | 121.1° |
| C12 | N4 | C8 | H6 | 69.9° | 178.2° |
| C12 | N4 | C8 | H7 | 171.0° | 58.3° |
| N4 | C12 | C11 | H15 | 87.6° | 179.2° |
| N4 | C12 | H16 | H17 | 117.0° | 119.9° |
| C9 | C8 | N4 | H6 | 120.4° | 120.1° |
| C9 | C8 | N4 | H7 | 120.4° | 120.0° |
| C9 | C8 | N4 | C6 | 105.4° | 174.2° |
| C8 | C9 | H2 | H3 | 119.6° | 120.0° |
| C9 | C8 | H6 | H7 | 118.8° | 119.9° |
| C8 | C9 | C10 | H13 | 66.4° | 62.2° |
| C8 | C9 | C10 | H14 | 174.5° | 177.6° |
| C8 | N4 | C6 | N2 | 34.3° | 65.4° |
| C8 | N4 | C6 | C5 | 139.5° | 114.7° |
| N4 | C8 | C9 | H2 | 177.5° | 179.2° |
| N4 | C8 | C9 | H3 | 62.8° | 60.8° |
| N4 | C8 | H6 | H7 | 118.7° | 120.0° |
| C8 | N4 | C12 | H16 | 160.3° | 178.2° |
| C8 | N4 | C12 | H17 | 81.6° | 58.3° |
| N4 | C6 | N2 | C5 | 173.4° | 179.9° |
| N4 | C6 | C5 | C2 | 6.8° | 0.1° |
| N4 | C6 | N2 | C7 | 172.0° | 180.0° |
| N4 | C6 | C5 | C4 | 171.5° | 180.0° |
| C6 | N4 | C8 | H6 | 134.2° | 54.1° |
| C6 | N4 | C8 | H7 | 15.0° | 65.8° |
| C6 | N4 | C12 | H16 | 4.6° | 54.1° |
| C6 | N4 | C12 | H17 | 122.7° | 65.8° |
| C1 | C2 | C5 | C6 | 5.0° | 0.0° |
| C1 | C2 | C5 | C3 | 178.0° | 180.0° |
| C1 | C2 | C5 | C4 | 176.7° | 179.9° |
| C1 | C2 | C3 | N1 | 177.2° | 179.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 2.8° | 0.0° |
| N2 | C6 | C5 | C2 | 180.0° | 180.0° |
| N2 | C6 | C5 | C4 | 1.7° | 0.1° |
| C6 | N2 | C7 | N3 | 0.4° | 0.1° |
| C6 | N2 | C7 | H1 | 179.6° | 179.9° |
| C6 | C5 | C2 | C4 | 178.4° | 179.9° |
| C6 | C5 | C2 | C3 | 177.0° | 180.0° |
| C5 | C6 | N2 | C7 | 1.3° | 0.1° |
| C6 | C5 | C4 | N3 | 1.4° | 0.0° |
| C6 | C5 | C4 | N1 | 177.6° | 180.0° |
| C5 | C2 | C3 | N1 | 0.9° | 0.1° |
| C2 | C5 | C4 | N3 | 179.7° | 180.0° |
| C2 | C5 | C4 | N1 | 1.3° | 0.1° |
| C5 | C2 | C1 | H8 | 91.3° | 84.7° |
| C5 | C2 | C1 | H9 | 148.7° | 155.4° |
| C5 | C2 | C1 | H10 | 28.7° | 35.3° |
| C5 | C2 | C3 | H11 | 179.1° | 180.0° |
| C3 | C2 | C5 | C4 | 1.3° | 0.1° |
| C2 | C3 | N1 | H11 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 0.1° | 0.1° |
| C3 | C2 | C1 | H8 | 91.0° | 95.4° |
| C3 | C2 | C1 | H9 | 29.0° | 24.6° |
| C3 | C2 | C1 | H10 | 148.9° | 144.7° |
| C2 | C3 | N1 | H12 | 179.9° | 179.9° |
| N2 | C7 | N3 | H1 | 180.0° | 180.0° |
| N2 | C7 | N3 | C4 | 0.1° | 0.0° |
| C5 | C4 | N1 | C3 | 0.8° | 0.0° |
| C5 | C4 | N3 | C7 | 0.7° | 0.0° |
| C5 | C4 | N3 | N1 | 178.8° | 180.0° |
| C5 | C4 | N1 | H12 | 179.2° | 180.0° |
| C3 | N1 | C4 | N3 | 179.8° | 180.0° |
| C3 | N1 | C4 | H12 | 180.0° | 180.0° |
| C7 | N3 | C4 | N1 | 178.2° | 179.9° |
| C4 | N3 | C7 | H1 | 179.9° | 180.0° |
| N3 | C4 | N1 | H12 | 0.2° | 0.1° |
| C4 | N1 | C3 | H11 | 179.9° | 180.0° |
| H2 | C9 | C8 | H6 | 57.1° | 60.8° |
| H2 | C9 | C8 | H7 | 62.1° | 59.2° |
| H2 | C9 | C10 | H13 | 53.8° | 57.8° |
| H2 | C9 | C10 | H14 | 65.3° | 62.4° |
| H3 | C9 | C8 | H6 | 176.8° | 59.2° |
| H3 | C9 | C8 | H7 | 57.6° | 179.2° |
| H3 | C9 | C10 | H13 | 173.5° | 177.8° |
| H3 | C9 | C10 | H14 | 54.4° | 57.7° |
| H4 | C13 | C11 | H15 | 123.3° | 175.1° |
| H4 | C13 | O1 | H18 | 59.8° | 60.0° |
| H5 | C13 | C11 | H15 | 117.1° | 64.9° |
| H5 | C13 | O1 | H18 | 59.8° | 60.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | N1 | H12 | 0.1° | 0.0° |
| H13 | C10 | C11 | H15 | 159.9° | 57.7° |
| H14 | C10 | C11 | H15 | 40.8° | 62.4° |
| H15 | C11 | C12 | H16 | 33.4° | 60.8° |
| H15 | C11 | C12 | H17 | 151.4° | 59.1° |
