JXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| C9D | C9C | sing | 1.53Å | 1.53Å | |
| C9D | C9E | sing | 1.47Å | 1.47Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C9C | C9B | sing | 1.53Å | 1.53Å | |
| N7 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C9E | C9F | trip | 1.17Å | 1.17Å | |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| N9 | C9A | sing | 1.47Å | 1.47Å | |
| C9B | C9A | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9A | H3 | sing | 1.09Å | 1.10Å | |
| C9A | H4 | sing | 1.09Å | 1.10Å | |
| C9B | H5 | sing | 1.09Å | 1.10Å | |
| C9B | H6 | sing | 1.09Å | 1.10Å | |
| C9C | H7 | sing | 1.09Å | 1.10Å | |
| C9C | H8 | sing | 1.09Å | 1.10Å | |
| C9D | H9 | sing | 1.09Å | 1.10Å | |
| C9D | H10 | sing | 1.09Å | 1.10Å | |
| C9F | H11 | sing | 1.05Å | 1.06Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.0° | 120.8° |
| N6 | C6 | C5 | 121.1° | 120.7° |
| C6 | N6 | H12 | 109.5° | 120.0° |
| C6 | N6 | H13 | 109.4° | 120.0° |
| C9C | C9D | C9E | 110.2° | 109.4° |
| C9D | C9C | C9B | 112.1° | 109.4° |
| C9D | C9C | H7 | 108.8° | 109.5° |
| C9D | C9C | H8 | 108.8° | 109.5° |
| C9C | C9D | H9 | 109.3° | 109.5° |
| C9C | C9D | H10 | 109.3° | 109.5° |
| C9D | C9E | C9F | 179.5° | 179.9° |
| C9E | C9D | H9 | 109.3° | 109.4° |
| C9E | C9D | H10 | 109.3° | 109.5° |
| N1 | C6 | C5 | 118.8° | 118.5° |
| C6 | N1 | C2 | 121.0° | 121.2° |
| C6 | C5 | N7 | 134.5° | 134.7° |
| C6 | C5 | C4 | 118.1° | 118.1° |
| N1 | C2 | N3 | 121.8° | 122.4° |
| N1 | C2 | H1 | 119.1° | 118.7° |
| C9C | C9B | C9A | 109.5° | 109.5° |
| C9C | C9B | H5 | 109.5° | 109.5° |
| C9C | C9B | H6 | 109.5° | 109.5° |
| C9B | C9C | H7 | 108.8° | 109.5° |
| C9B | C9C | H8 | 108.8° | 109.4° |
| C5 | N7 | C8 | 108.5° | 109.4° |
| N7 | C5 | C4 | 107.4° | 107.2° |
| N7 | C8 | N9 | 107.8° | 110.0° |
| N7 | C8 | H2 | 126.1° | 125.0° |
| C5 | C4 | N3 | 120.2° | 119.1° |
| C5 | C4 | N9 | 106.5° | 105.9° |
| C9E | C9F | H11 | 180.0° | 179.9° |
| C2 | N3 | C4 | 120.0° | 120.7° |
| N3 | C2 | H1 | 119.1° | 118.8° |
| C8 | N9 | C4 | 109.8° | 107.5° |
| C8 | N9 | C9A | 127.0° | 126.2° |
| N9 | C8 | H2 | 126.1° | 125.1° |
| N3 | C4 | N9 | 133.3° | 135.0° |
| C4 | N9 | C9A | 123.1° | 126.3° |
| N9 | C9A | C9B | 111.4° | 109.5° |
| N9 | C9A | H3 | 109.0° | 109.5° |
| N9 | C9A | H4 | 109.0° | 109.5° |
| C9B | C9A | H3 | 109.0° | 109.4° |
| C9B | C9A | H4 | 109.0° | 109.5° |
| C9A | C9B | H5 | 109.5° | 109.5° |
| C9A | C9B | H6 | 109.5° | 109.5° |
| H3 | C9A | H4 | 109.5° | 109.5° |
| H5 | C9B | H6 | 109.4° | 109.4° |
| H7 | C9C | H8 | 109.5° | 109.5° |
| H9 | C9D | H10 | 109.5° | 109.5° |
| H12 | N6 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.9° | 180.0° |
| N6 | C6 | N1 | C2 | 179.8° | 180.0° |
| N6 | C6 | C5 | N7 | 0.0° | 0.3° |
| N6 | C6 | C5 | C4 | 179.6° | 180.0° |
| C6 | N6 | H12 | H13 | 120.0° | 180.0° |
| C9C | C9D | C9E | H9 | 120.1° | 119.9° |
| C9C | C9D | C9E | H10 | 120.1° | 120.0° |
| C9D | C9C | C9B | H7 | 120.4° | 120.0° |
| C9D | C9C | C9B | H8 | 120.4° | 120.0° |
| C9C | C9D | C9E | C9F | 72.7° | 109.7° |
| C9D | C9C | C9B | C9A | 178.8° | 180.0° |
| C9D | C9C | C9B | H5 | 61.2° | 60.0° |
| C9D | C9C | C9B | H6 | 58.8° | 60.0° |
| C9D | C9C | H7 | H8 | 118.8° | 120.1° |
| C9C | C9D | H9 | H10 | 119.6° | 120.0° |
| C9E | C9D | C9C | C9B | 60.7° | 180.0° |
| C9E | C9D | C9C | H7 | 59.7° | 60.1° |
| C9E | C9D | C9C | H8 | 178.9° | 60.0° |
| C9E | C9D | H9 | H10 | 119.7° | 120.1° |
| C9D | C9E | C9F | H11 | 21.1° | 165.8° |
| N1 | C6 | C5 | N7 | 179.9° | 179.7° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | H1 | 179.8° | 180.0° |
| N1 | C6 | N6 | H12 | 0.0° | 0.0° |
| N1 | C6 | N6 | H13 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | N7 | C4 | 179.6° | 179.7° |
| C6 | C5 | N7 | C8 | 180.0° | 179.7° |
| C6 | C5 | C4 | N3 | 0.9° | 0.0° |
| C6 | C5 | C4 | N9 | 178.7° | 180.0° |
| C5 | C6 | N6 | H12 | 180.0° | 180.0° |
| C5 | C6 | N6 | H13 | 59.9° | 0.0° |
| N1 | C2 | N3 | H1 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C9C | C9B | C9A | N9 | 60.5° | 180.0° |
| C9C | C9B | C9A | H5 | 120.0° | 120.0° |
| C9C | C9B | C9A | H6 | 120.0° | 120.0° |
| C9C | C9B | C9A | H3 | 59.8° | 60.0° |
| C9C | C9B | C9A | H4 | 179.3° | 60.0° |
| C9C | C9B | H5 | H6 | 120.0° | 120.0° |
| C9B | C9C | H7 | H8 | 118.8° | 120.0° |
| C9B | C9C | C9D | H9 | 59.4° | 60.0° |
| C9B | C9C | C9D | H10 | 179.2° | 60.0° |
| C5 | N7 | C8 | N9 | 0.9° | 0.2° |
| N7 | C5 | C4 | N3 | 179.3° | 179.8° |
| N7 | C5 | C4 | N9 | 1.5° | 0.2° |
| C5 | N7 | C8 | H2 | 179.1° | 179.8° |
| C8 | N7 | C5 | C4 | 0.4° | 0.0° |
| N7 | C8 | N9 | H2 | 180.0° | 179.6° |
| N7 | C8 | N9 | C4 | 1.9° | 0.3° |
| N7 | C8 | N9 | C9A | 178.5° | 179.9° |
| C5 | C4 | N3 | C2 | 0.9° | 0.0° |
| C5 | C4 | N9 | C8 | 2.1° | 0.3° |
| C5 | C4 | N3 | N9 | 177.1° | 180.0° |
| C5 | C4 | N9 | C9A | 178.8° | 179.9° |
| C9F | C9E | C9D | H9 | 167.2° | 130.4° |
| C9F | C9E | C9D | H10 | 47.4° | 10.3° |
| C2 | N3 | C4 | N9 | 178.0° | 180.0° |
| C8 | N9 | C4 | N3 | 179.5° | 179.6° |
| C8 | N9 | C4 | C9A | 176.7° | 179.7° |
| C8 | N9 | C9A | C9B | 41.2° | 94.7° |
| C8 | N9 | C9A | H3 | 161.4° | 145.4° |
| C8 | N9 | C9A | H4 | 79.1° | 25.3° |
| N3 | C4 | N9 | C9A | 3.8° | 0.1° |
| C4 | N3 | C2 | H1 | 179.7° | 180.0° |
| C4 | N9 | C9A | C9B | 142.7° | 85.0° |
| C4 | N9 | C8 | H2 | 178.1° | 180.0° |
| C4 | N9 | C9A | H3 | 22.4° | 34.9° |
| C4 | N9 | C9A | H4 | 97.0° | 155.0° |
| N9 | C9A | C9B | H3 | 120.3° | 120.0° |
| N9 | C9A | C9B | H4 | 120.3° | 120.0° |
| C9A | N9 | C8 | H2 | 1.5° | 0.3° |
| N9 | C9A | H3 | H4 | 119.2° | 120.1° |
| N9 | C9A | C9B | H5 | 59.6° | 60.0° |
| N9 | C9A | C9B | H6 | 179.5° | 60.0° |
| C9B | C9A | H3 | H4 | 119.1° | 120.0° |
| C9A | C9B | H5 | H6 | 120.0° | 120.0° |
| C9A | C9B | C9C | H7 | 58.4° | 60.0° |
| C9A | C9B | C9C | H8 | 60.8° | 60.0° |
| H3 | C9A | C9B | H5 | 179.8° | 60.0° |
| H3 | C9A | C9B | H6 | 60.2° | 180.0° |
| H4 | C9A | C9B | H5 | 60.7° | 180.0° |
| H4 | C9A | C9B | H6 | 59.2° | 60.1° |
| H5 | C9B | C9C | H7 | 178.5° | 180.0° |
| H5 | C9B | C9C | H8 | 59.2° | 60.0° |
| H6 | C9B | C9C | H7 | 61.6° | 60.0° |
| H6 | C9B | C9C | H8 | 179.2° | 180.0° |
| H7 | C9C | C9D | H9 | 179.8° | 180.0° |
| H7 | C9C | C9D | H10 | 60.5° | 60.0° |
| H8 | C9C | C9D | H9 | 61.0° | 59.9° |
| H8 | C9C | C9D | H10 | 58.8° | 180.0° |
