NIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C8A | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | C1E | sing | 1.46Å | 1.46Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.47Å | 1.45Å | Aromatic |
| C3 | C1L | sing | 1.47Å | 1.48Å | |
| C4 | O4 | doub | 1.22Å | 1.24Å | |
| C4 | C4A | sing | 1.47Å | 1.47Å | Aromatic |
| C4A | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4A | C8A | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N8 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| N8 | C8A | doub | 1.33Å | 1.38Å | Aromatic |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C1E | C2E | sing | 1.53Å | 1.52Å | |
| C1E | HE11 | sing | 1.09Å | 1.10Å | |
| C1E | HE21 | sing | 1.09Å | 1.10Å | |
| C2E | HE12 | sing | 1.09Å | 1.10Å | |
| C2E | HE22 | sing | 1.09Å | 1.10Å | |
| C2E | HE32 | sing | 1.09Å | 1.10Å | |
| C1L | O1L | doub | 1.35Å | 1.26Å | |
| C1L | O2L | sing | 1.22Å | 1.36Å | |
| O2L | H2L1 | sing | 4.05Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 119.0° | 122.9° |
| C2 | N1 | C1E | 119.1° | 118.5° |
| N1 | C2 | C3 | 124.6° | 122.3° |
| N1 | C2 | H2 | 117.7° | 118.9° |
| C8A | N1 | C1E | 121.9° | 118.6° |
| N1 | C8A | C4A | 118.8° | 120.1° |
| N1 | C8A | N8 | 119.2° | 120.3° |
| N1 | C1E | C2E | 114.3° | 109.5° |
| N1 | C1E | HE11 | 106.8° | 109.5° |
| N1 | C1E | HE21 | 107.9° | 109.5° |
| C3 | C2 | H2 | 117.7° | 118.8° |
| C2 | C3 | C4 | 120.8° | 118.7° |
| C2 | C3 | C1L | 115.7° | 120.6° |
| C4 | C3 | C1L | 123.6° | 120.6° |
| C3 | C4 | O4 | 124.4° | 121.4° |
| C3 | C4 | C4A | 115.0° | 117.1° |
| C3 | C1L | O1L | 120.6° | 120.0° |
| C3 | C1L | O2L | 116.3° | 120.0° |
| O4 | C4 | C4A | 120.6° | 121.5° |
| C4 | C4A | C5 | 120.0° | 121.3° |
| C4 | C4A | C8A | 121.9° | 118.9° |
| C5 | C4A | C8A | 118.0° | 119.8° |
| C4A | C5 | C6 | 119.9° | 118.0° |
| C4A | C5 | H5 | 120.1° | 121.1° |
| C4A | C8A | N8 | 122.0° | 119.6° |
| C6 | C5 | H5 | 120.0° | 121.0° |
| C5 | C6 | C7 | 118.8° | 119.3° |
| C5 | C6 | H6 | 120.6° | 120.3° |
| C7 | C6 | H6 | 120.6° | 120.4° |
| C6 | C7 | N8 | 123.1° | 121.6° |
| C6 | C7 | C9 | 117.6° | 119.2° |
| N8 | C7 | C9 | 119.3° | 119.2° |
| C7 | N8 | C8A | 118.2° | 121.8° |
| C7 | C9 | H91 | 109.5° | 109.5° |
| C7 | C9 | H92 | 109.4° | 109.5° |
| C7 | C9 | H93 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.4° |
| C2E | C1E | HE11 | 106.8° | 109.5° |
| C2E | C1E | HE21 | 107.9° | 109.4° |
| C1E | C2E | HE12 | 109.5° | 109.5° |
| C1E | C2E | HE22 | 109.5° | 109.5° |
| C1E | C2E | HE32 | 109.5° | 109.5° |
| HE11 | C1E | HE21 | 113.3° | 109.5° |
| HE12 | C2E | HE22 | 109.5° | 109.4° |
| HE12 | C2E | HE32 | 109.4° | 109.5° |
| HE22 | C2E | HE32 | 109.5° | 109.5° |
| O1L | C1L | O2L | 123.1° | 120.0° |
| C1L | O2L | H2L1 | 109.5° | 42.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8A | C1E | 180.0° | 179.7° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.0° | 0.1° |
| N1 | C2 | C3 | C1L | 179.9° | 180.0° |
| C2 | N1 | C8A | C4A | 0.0° | 0.6° |
| C2 | N1 | C8A | N8 | 180.0° | 179.8° |
| C2 | N1 | C1E | C2E | 96.9° | 90.1° |
| C2 | N1 | C1E | HE11 | 20.9° | 30.0° |
| C2 | N1 | C1E | HE21 | 143.1° | 150.0° |
| C8A | N1 | C2 | C3 | 0.0° | 0.4° |
| C8A | N1 | C2 | H2 | 180.0° | 179.7° |
| N1 | C8A | C4A | C4 | 0.0° | 0.5° |
| N1 | C8A | C4A | C5 | 180.0° | 179.8° |
| N1 | C8A | C4A | N8 | 180.0° | 179.3° |
| N1 | C8A | N8 | C7 | 180.0° | 179.8° |
| C8A | N1 | C1E | C2E | 83.1° | 90.3° |
| C8A | N1 | C1E | HE11 | 159.1° | 149.7° |
| C8A | N1 | C1E | HE21 | 37.0° | 29.7° |
| C1E | N1 | C2 | C3 | 180.0° | 180.0° |
| C1E | N1 | C2 | H2 | 0.0° | 0.0° |
| C1E | N1 | C8A | C4A | 180.0° | 179.8° |
| C1E | N1 | C8A | N8 | 0.0° | 0.5° |
| N1 | C1E | C2E | HE11 | 117.9° | 120.0° |
| N1 | C1E | C2E | HE21 | 120.0° | 119.9° |
| N1 | C1E | HE11 | HE21 | 118.7° | 120.0° |
| N1 | C1E | C2E | HE12 | 76.4° | 180.0° |
| N1 | C1E | C2E | HE22 | 43.6° | 60.0° |
| N1 | C1E | C2E | HE32 | 163.6° | 59.9° |
| C2 | C3 | C4 | C1L | 180.0° | 179.9° |
| C2 | C3 | C4 | O4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C4A | 0.1° | 0.0° |
| C2 | C3 | C1L | O1L | 0.1° | 180.0° |
| C2 | C3 | C1L | O2L | 180.0° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C1L | 0.1° | 0.1° |
| C3 | C4 | O4 | C4A | 179.8° | 180.0° |
| C3 | C4 | C4A | C5 | 180.0° | 180.0° |
| C3 | C4 | C4A | C8A | 0.1° | 0.2° |
| C4 | C3 | C1L | O1L | 179.9° | 0.0° |
| C4 | C3 | C1L | O2L | 0.0° | 180.0° |
| C1L | C3 | C4 | O4 | 0.1° | 0.0° |
| C1L | C3 | C4 | C4A | 179.9° | 180.0° |
| C3 | C1L | O1L | O2L | 179.9° | 180.0° |
| C3 | C1L | O2L | H2L1 | 179.9° | 1.9° |
| O4 | C4 | C4A | C5 | 0.1° | 0.0° |
| O4 | C4 | C4A | C8A | 179.9° | 179.8° |
| C4 | C4A | C5 | C8A | 180.0° | 179.7° |
| C4 | C4A | C5 | C6 | 180.0° | 180.0° |
| C4 | C4A | C5 | H5 | 0.0° | 0.1° |
| C4 | C4A | C8A | N8 | 180.0° | 179.8° |
| C4A | C5 | C6 | H5 | 180.0° | 179.9° |
| C4A | C5 | C6 | C7 | 0.0° | 0.0° |
| C4A | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4A | C8A | N8 | 0.0° | 0.5° |
| C8A | C4A | C5 | C6 | 0.0° | 0.3° |
| C8A | C4A | C5 | H5 | 180.0° | 179.8° |
| C4A | C8A | N8 | C7 | 0.0° | 0.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 0.0° | 0.0° |
| C5 | C6 | C7 | C9 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 179.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C6 | C7 | N8 | C9 | 180.0° | 180.0° |
| C6 | C7 | N8 | C8A | 0.0° | 0.3° |
| C6 | C7 | C9 | H91 | 56.1° | 90.0° |
| C6 | C7 | C9 | H92 | 63.9° | 150.0° |
| C6 | C7 | C9 | H93 | 176.1° | 30.0° |
| H6 | C6 | C7 | N8 | 180.0° | 180.0° |
| H6 | C6 | C7 | C9 | 0.0° | 0.0° |
| N8 | C7 | C9 | H91 | 123.9° | 89.9° |
| N8 | C7 | C9 | H92 | 116.1° | 30.0° |
| N8 | C7 | C9 | H93 | 3.9° | 150.0° |
| C9 | C7 | N8 | C8A | 180.0° | 179.7° |
| C7 | C9 | H91 | H92 | 120.0° | 120.0° |
| C7 | C9 | H91 | H93 | 120.0° | 120.0° |
| C7 | C9 | H92 | H93 | 120.0° | 120.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| C2E | C1E | HE11 | HE21 | 118.7° | 120.0° |
| C1E | C2E | HE12 | HE22 | 120.0° | 120.0° |
| C1E | C2E | HE12 | HE32 | 120.0° | 120.0° |
| C1E | C2E | HE22 | HE32 | 120.0° | 120.0° |
| HE11 | C1E | C2E | HE12 | 165.8° | 60.0° |
| HE11 | C1E | C2E | HE22 | 74.2° | 60.0° |
| HE11 | C1E | C2E | HE32 | 45.8° | 180.0° |
| HE21 | C1E | C2E | HE12 | 43.6° | 60.1° |
| HE21 | C1E | C2E | HE22 | 163.7° | 180.0° |
| HE21 | C1E | C2E | HE32 | 76.4° | 60.0° |
| HE12 | C2E | HE22 | HE32 | 120.0° | 120.0° |
| O1L | C1L | O2L | H2L1 | 0.0° | 178.1° |
