PUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.25Å | |
| C2 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | O2 | doub | 1.22Å | 1.25Å | |
| C4 | C9 | sing | 1.41Å | 1.49Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| N5 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N7 | C6 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.47Å | |
| C6 | O4 | doub | 1.22Å | 1.29Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | O19 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C12 | O21 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C13 | O23 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C14 | O26 | sing | 1.43Å | 1.43Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 118.8° | 119.4° |
| O1 | C2 | N1 | 119.7° | 119.4° |
| N3 | C2 | N1 | 121.5° | 121.2° |
| C2 | N3 | C4 | 120.8° | 120.6° |
| C2 | N3 | H3 | 119.6° | 119.7° |
| C2 | N1 | C8 | 122.5° | 120.3° |
| C2 | N1 | H1 | 118.8° | 119.9° |
| C4 | N3 | H3 | 119.6° | 119.6° |
| N3 | C4 | O2 | 119.8° | 120.4° |
| N3 | C4 | C9 | 118.6° | 119.2° |
| O2 | C4 | C9 | 121.6° | 120.4° |
| C4 | C9 | C8 | 118.0° | 119.3° |
| C4 | C9 | N5 | 133.3° | 133.5° |
| C8 | N1 | H1 | 118.7° | 119.8° |
| N1 | C8 | C9 | 118.5° | 119.3° |
| N1 | C8 | N7 | 133.1° | 133.2° |
| C9 | C8 | N7 | 108.4° | 107.5° |
| C8 | C9 | N5 | 108.7° | 107.2° |
| C8 | N7 | C6 | 104.2° | 108.8° |
| C8 | N7 | C10 | 129.8° | 125.6° |
| C9 | N5 | C6 | 103.5° | 107.6° |
| C9 | N5 | H5 | 128.2° | 126.2° |
| C6 | N5 | H5 | 128.3° | 126.2° |
| N5 | C6 | N7 | 115.1° | 108.9° |
| N5 | C6 | O4 | 122.0° | 125.5° |
| C6 | N7 | C10 | 126.0° | 125.6° |
| N7 | C6 | O4 | 122.9° | 125.5° |
| N7 | C10 | C11 | 114.9° | 109.5° |
| N7 | C10 | H101 | 106.5° | 109.5° |
| N7 | C10 | H102 | 107.7° | 109.5° |
| C11 | C10 | H101 | 106.4° | 109.4° |
| C11 | C10 | H102 | 107.7° | 109.4° |
| C10 | C11 | O19 | 110.6° | 109.4° |
| C10 | C11 | C12 | 114.3° | 109.5° |
| C10 | C11 | H11 | 105.3° | 109.4° |
| H101 | C10 | H102 | 113.9° | 109.5° |
| O19 | C11 | C12 | 109.5° | 109.5° |
| O19 | C11 | H11 | 110.5° | 109.5° |
| C11 | O19 | H19 | 109.5° | 106.8° |
| C12 | C11 | H11 | 106.4° | 109.5° |
| C11 | C12 | O21 | 108.1° | 109.5° |
| C11 | C12 | C13 | 115.4° | 109.4° |
| C11 | C12 | H12 | 106.6° | 109.5° |
| O21 | C12 | C13 | 109.9° | 109.5° |
| O21 | C12 | H12 | 112.4° | 109.5° |
| C12 | O21 | H21 | 109.5° | 106.8° |
| C13 | C12 | H12 | 104.6° | 109.5° |
| C12 | C13 | O23 | 111.0° | 109.5° |
| C12 | C13 | C14 | 112.4° | 109.4° |
| C12 | C13 | H13 | 106.2° | 109.5° |
| O23 | C13 | C14 | 108.7° | 109.5° |
| O23 | C13 | H13 | 110.0° | 109.5° |
| C13 | O23 | H23 | 109.5° | 106.8° |
| C14 | C13 | H13 | 108.5° | 109.5° |
| C13 | C14 | O26 | 111.5° | 109.5° |
| C13 | C14 | H141 | 108.4° | 109.5° |
| C13 | C14 | H142 | 108.8° | 109.5° |
| O26 | C14 | H141 | 108.4° | 109.5° |
| O26 | C14 | H142 | 108.8° | 109.4° |
| C14 | O26 | H26 | 109.5° | 106.8° |
| H141 | C14 | H142 | 111.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | N1 | 179.8° | 179.9° |
| O1 | C2 | N3 | C4 | 179.8° | 179.8° |
| O1 | C2 | N3 | H3 | 0.2° | 0.1° |
| O1 | C2 | N1 | C8 | 179.9° | 180.0° |
| O1 | C2 | N1 | H1 | 0.2° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.7° |
| C2 | N3 | C4 | O2 | 179.9° | 180.0° |
| C2 | N3 | C4 | C9 | 0.2° | 0.5° |
| N3 | C2 | N1 | C8 | 0.3° | 0.1° |
| N3 | C2 | N1 | H1 | 179.7° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.3° |
| N1 | C2 | N3 | H3 | 179.6° | 180.0° |
| C2 | N1 | C8 | H1 | 180.0° | 179.9° |
| C2 | N1 | C8 | C9 | 0.0° | 0.0° |
| C2 | N1 | C8 | N7 | 179.4° | 179.6° |
| N3 | C4 | O2 | C9 | 179.7° | 179.5° |
| N3 | C4 | C9 | C8 | 0.0° | 0.4° |
| N3 | C4 | C9 | N5 | 180.0° | 179.9° |
| H3 | N3 | C4 | O2 | 0.1° | 0.3° |
| H3 | N3 | C4 | C9 | 179.8° | 179.8° |
| O2 | C4 | C9 | C8 | 179.6° | 180.0° |
| O2 | C4 | C9 | N5 | 0.3° | 0.3° |
| C4 | C9 | C8 | N1 | 0.1° | 0.2° |
| C4 | C9 | C8 | N5 | 180.0° | 179.8° |
| C4 | C9 | C8 | N7 | 179.7° | 179.9° |
| C4 | C9 | N5 | C6 | 180.0° | 179.9° |
| C4 | C9 | N5 | H5 | 0.0° | 0.0° |
| N1 | C8 | C9 | N7 | 179.6° | 179.6° |
| N1 | C8 | C9 | N5 | 179.9° | 180.0° |
| N1 | C8 | N7 | C6 | 180.0° | 179.9° |
| N1 | C8 | N7 | C10 | 1.2° | 0.3° |
| H1 | N1 | C8 | C9 | 179.9° | 180.0° |
| H1 | N1 | C8 | N7 | 0.7° | 0.5° |
| C8 | C9 | N5 | C6 | 0.0° | 0.2° |
| C8 | C9 | N5 | H5 | 180.0° | 179.7° |
| C9 | C8 | N7 | C6 | 0.6° | 0.4° |
| C9 | C8 | N7 | C10 | 179.3° | 179.8° |
| N7 | C8 | C9 | N5 | 0.4° | 0.4° |
| C8 | N7 | C6 | N5 | 0.6° | 0.2° |
| C8 | N7 | C6 | C10 | 178.8° | 179.8° |
| C8 | N7 | C6 | O4 | 179.7° | 179.7° |
| C8 | N7 | C10 | C11 | 41.4° | 90.2° |
| C8 | N7 | C10 | H101 | 76.1° | 149.7° |
| C8 | N7 | C10 | H102 | 161.4° | 29.7° |
| C9 | N5 | C6 | H5 | 180.0° | 180.0° |
| C9 | N5 | C6 | N7 | 0.4° | 0.0° |
| C9 | N5 | C6 | O4 | 179.9° | 179.9° |
| N5 | C6 | N7 | O4 | 179.7° | 179.9° |
| N5 | C6 | N7 | C10 | 179.4° | 180.0° |
| H5 | N5 | C6 | N7 | 179.6° | 180.0° |
| H5 | N5 | C6 | O4 | 0.1° | 0.0° |
| C6 | N7 | C10 | C11 | 140.1° | 90.0° |
| C6 | N7 | C10 | H101 | 102.4° | 30.0° |
| C6 | N7 | C10 | H102 | 20.1° | 150.0° |
| C10 | N7 | C6 | O4 | 0.8° | 0.1° |
| N7 | C10 | C11 | H101 | 117.6° | 120.1° |
| N7 | C10 | C11 | H102 | 120.0° | 120.0° |
| N7 | C10 | H101 | H102 | 118.5° | 120.0° |
| N7 | C10 | C11 | O19 | 42.1° | 65.0° |
| N7 | C10 | C11 | C12 | 166.3° | 175.0° |
| N7 | C10 | C11 | H11 | 77.3° | 55.0° |
| C11 | C10 | H101 | H102 | 118.5° | 119.9° |
| C10 | C11 | O19 | C12 | 126.9° | 120.0° |
| C10 | C11 | O19 | H11 | 116.2° | 119.9° |
| C10 | C11 | C12 | H11 | 115.8° | 120.0° |
| C10 | C11 | O19 | H19 | 0.3° | 60.0° |
| C10 | C11 | C12 | O21 | 95.3° | 55.0° |
| C10 | C11 | C12 | C13 | 28.1° | 175.0° |
| C10 | C11 | C12 | H12 | 143.7° | 65.0° |
| H101 | C10 | C11 | O19 | 159.7° | 175.0° |
| H101 | C10 | C11 | C12 | 76.2° | 54.9° |
| H101 | C10 | C11 | H11 | 40.3° | 65.1° |
| H102 | C10 | C11 | O19 | 77.9° | 55.0° |
| H102 | C10 | C11 | C12 | 46.3° | 65.0° |
| H102 | C10 | C11 | H11 | 162.7° | 175.0° |
| O19 | C11 | C12 | H11 | 119.5° | 120.0° |
| O19 | C11 | C12 | O21 | 140.0° | 65.0° |
| O19 | C11 | C12 | C13 | 96.6° | 55.0° |
| O19 | C11 | C12 | H12 | 19.0° | 175.0° |
| C12 | C11 | O19 | H19 | 127.2° | 60.0° |
| C11 | C12 | O21 | C13 | 126.7° | 120.0° |
| C11 | C12 | O21 | H12 | 117.3° | 120.0° |
| C11 | C12 | C13 | H12 | 116.7° | 120.0° |
| C11 | C12 | O21 | H21 | 121.1° | 60.0° |
| C11 | C12 | C13 | O23 | 65.7° | 60.0° |
| C11 | C12 | C13 | C14 | 172.3° | 180.0° |
| C11 | C12 | C13 | H13 | 53.8° | 60.0° |
| H11 | C11 | O19 | H19 | 115.9° | 179.9° |
| H11 | C11 | C12 | O21 | 20.5° | 175.0° |
| H11 | C11 | C12 | C13 | 143.9° | 65.0° |
| H11 | C11 | C12 | H12 | 100.5° | 55.0° |
| O21 | C12 | C13 | H12 | 120.8° | 120.0° |
| O21 | C12 | C13 | O23 | 171.8° | 180.0° |
| O21 | C12 | C13 | C14 | 49.9° | 60.0° |
| O21 | C12 | C13 | H13 | 68.6° | 60.0° |
| C13 | C12 | O21 | H21 | 112.2° | 59.9° |
| C12 | C13 | O23 | C14 | 124.1° | 120.0° |
| C12 | C13 | O23 | H13 | 117.2° | 120.0° |
| C12 | C13 | C14 | H13 | 117.1° | 120.0° |
| C12 | C13 | O23 | H23 | 115.0° | 59.9° |
| C12 | C13 | C14 | O26 | 67.3° | 175.0° |
| C12 | C13 | C14 | H141 | 51.8° | 65.0° |
| C12 | C13 | C14 | H142 | 172.7° | 55.1° |
| H12 | C12 | O21 | H21 | 3.8° | 180.0° |
| H12 | C12 | C13 | O23 | 51.0° | 60.0° |
| H12 | C12 | C13 | C14 | 71.0° | 60.0° |
| H12 | C12 | C13 | H13 | 170.5° | 180.0° |
| O23 | C13 | C14 | H13 | 119.7° | 120.0° |
| O23 | C13 | C14 | O26 | 55.9° | 65.1° |
| O23 | C13 | C14 | H141 | 175.0° | 55.0° |
| O23 | C13 | C14 | H142 | 64.1° | 175.0° |
| C14 | C13 | O23 | H23 | 121.0° | 60.0° |
| C13 | C14 | O26 | H141 | 119.1° | 120.0° |
| C13 | C14 | O26 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 119.5° | 120.1° |
| C13 | C14 | O26 | H26 | 56.5° | 180.0° |
| H13 | C13 | O23 | H23 | 2.2° | 180.0° |
| H13 | C13 | C14 | O26 | 175.6° | 55.0° |
| H13 | C13 | C14 | H141 | 65.3° | 175.0° |
| H13 | C13 | C14 | H142 | 55.6° | 64.9° |
| O26 | C14 | H141 | H142 | 119.4° | 119.9° |
| H141 | C14 | O26 | H26 | 175.6° | 60.0° |
| H142 | C14 | O26 | H26 | 63.5° | 60.0° |
