UNV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | C3 | doub | 1.38Å | 1.31Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | C6 | sing | 1.51Å | 1.51Å | |
| C14 | C7 | sing | 1.54Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C10 | C14 | sing | 1.54Å | 1.56Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O20 | P11 | doub | 1.48Å | 1.52Å | |
| C14 | P11 | sing | 1.82Å | 1.84Å | |
| P11 | O18 | sing | 1.61Å | 1.52Å | |
| P11 | O19 | sing | 1.61Å | 1.50Å | |
| P17 | C14 | sing | 1.82Å | 1.82Å | |
| O23 | P17 | doub | 1.48Å | 1.52Å | |
| O21 | P17 | sing | 1.61Å | 1.52Å | |
| P17 | O22 | sing | 1.61Å | 1.51Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C6 | 118.2° | 122.0° |
| N1 | C5 | C4 | 120.0° | 120.8° |
| N1 | C5 | H5 | 120.0° | 119.6° |
| N1 | C6 | C3 | 121.8° | 120.3° |
| N1 | C6 | C10 | 125.2° | 130.1° |
| C4 | C2 | C3 | 118.2° | 118.6° |
| C4 | C2 | H2 | 120.9° | 120.7° |
| C2 | C4 | C5 | 119.8° | 119.0° |
| C2 | C4 | H4 | 120.1° | 120.5° |
| C3 | C2 | H2 | 120.9° | 120.7° |
| C2 | C3 | C6 | 121.9° | 119.3° |
| C2 | C3 | C7 | 125.2° | 130.7° |
| C6 | C3 | C7 | 112.8° | 110.0° |
| C3 | C6 | C10 | 112.9° | 109.6° |
| C3 | C7 | C14 | 100.7° | 105.1° |
| C3 | C7 | H7 | 112.5° | 110.4° |
| C3 | C7 | H7A | 112.5° | 110.3° |
| C5 | C4 | H4 | 120.1° | 120.5° |
| C4 | C5 | H5 | 120.0° | 119.6° |
| C6 | C10 | C14 | 100.5° | 105.2° |
| C6 | C10 | H10 | 112.6° | 110.3° |
| C6 | C10 | H10A | 112.6° | 110.4° |
| C14 | C7 | H7 | 112.5° | 110.3° |
| C14 | C7 | H7A | 112.5° | 110.4° |
| C7 | C14 | C10 | 105.6° | 102.4° |
| C7 | C14 | P11 | 112.1° | 110.8° |
| C7 | C14 | P17 | 108.5° | 110.8° |
| H7 | C7 | H7A | 106.3° | 110.3° |
| C14 | C10 | H10 | 112.6° | 110.3° |
| C14 | C10 | H10A | 112.6° | 110.3° |
| C10 | C14 | P11 | 112.7° | 110.8° |
| C10 | C14 | P17 | 106.9° | 110.8° |
| H10 | C10 | H10A | 106.2° | 110.3° |
| O20 | P11 | C14 | 104.8° | 109.4° |
| O20 | P11 | O18 | 113.3° | 109.4° |
| O20 | P11 | O19 | 114.1° | 109.5° |
| C14 | P11 | O18 | 104.7° | 109.5° |
| C14 | P11 | O19 | 105.6° | 109.5° |
| P11 | C14 | P17 | 110.8° | 110.9° |
| O18 | P11 | O19 | 113.2° | 109.5° |
| P11 | O18 | HO18 | 109.5° | 114.0° |
| P11 | O19 | HO19 | 109.5° | 113.9° |
| C14 | P17 | O23 | 105.2° | 109.5° |
| C14 | P17 | O21 | 104.8° | 109.4° |
| C14 | P17 | O22 | 105.2° | 109.5° |
| O23 | P17 | O21 | 113.4° | 109.5° |
| O23 | P17 | O22 | 113.5° | 109.5° |
| O21 | P17 | O22 | 113.5° | 109.5° |
| P17 | O21 | HO21 | 109.5° | 114.0° |
| P17 | O22 | HO22 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C4 | C2 | 0.3° | 0.0° |
| C5 | N1 | C6 | C3 | 2.0° | 0.0° |
| N1 | C5 | C4 | H5 | 180.0° | 180.0° |
| N1 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | N1 | C6 | C10 | 178.2° | 180.0° |
| N1 | C6 | C3 | C2 | 0.7° | 0.0° |
| N1 | C6 | C3 | C10 | 176.7° | 180.0° |
| N1 | C6 | C3 | C7 | 176.4° | 179.9° |
| C6 | N1 | C5 | C4 | 1.7° | 0.1° |
| C6 | N1 | C5 | H5 | 178.2° | 180.0° |
| N1 | C6 | C10 | C14 | 159.7° | 162.8° |
| N1 | C6 | C10 | H10 | 39.7° | 78.3° |
| N1 | C6 | C10 | H10A | 80.3° | 43.8° |
| C4 | C2 | C3 | H2 | 180.0° | 180.0° |
| C4 | C2 | C3 | C6 | 0.8° | 0.0° |
| C4 | C2 | C3 | C7 | 177.5° | 179.9° |
| C2 | C4 | C5 | H4 | 180.0° | 179.9° |
| C2 | C4 | C5 | H5 | 179.7° | 180.0° |
| C2 | C3 | C6 | C7 | 177.0° | 180.0° |
| C3 | C2 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C4 | H4 | 179.0° | 180.0° |
| C2 | C3 | C6 | C10 | 177.3° | 180.0° |
| C2 | C3 | C7 | C14 | 160.5° | 162.9° |
| C2 | C3 | C7 | H7 | 79.5° | 43.9° |
| C2 | C3 | C7 | H7A | 40.5° | 78.2° |
| H2 | C2 | C3 | C6 | 179.2° | 180.0° |
| H2 | C2 | C3 | C7 | 2.5° | 0.1° |
| H2 | C2 | C4 | C5 | 179.0° | 180.0° |
| H2 | C2 | C4 | H4 | 1.0° | 0.0° |
| C6 | C3 | C7 | C14 | 16.4° | 17.1° |
| C6 | C3 | C7 | H7 | 103.6° | 136.0° |
| C6 | C3 | C7 | H7A | 136.4° | 101.9° |
| C3 | C6 | C10 | C14 | 16.8° | 17.2° |
| C3 | C6 | C10 | H10 | 136.8° | 101.7° |
| C3 | C6 | C10 | H10A | 103.2° | 136.2° |
| C7 | C3 | C6 | C10 | 0.3° | 0.0° |
| C3 | C7 | C14 | H7 | 120.0° | 119.0° |
| C3 | C7 | C14 | H7A | 120.0° | 119.0° |
| C3 | C7 | H7 | H7A | 123.5° | 122.2° |
| C3 | C7 | C14 | C10 | 25.7° | 26.3° |
| C3 | C7 | C14 | P11 | 148.9° | 91.9° |
| C3 | C7 | C14 | P17 | 88.5° | 144.5° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| C6 | C10 | C14 | C7 | 25.9° | 26.3° |
| C6 | C10 | C14 | H10 | 120.0° | 118.9° |
| C6 | C10 | C14 | H10A | 120.0° | 119.0° |
| C6 | C10 | H10 | H10A | 123.6° | 122.2° |
| C6 | C10 | C14 | P11 | 148.6° | 91.9° |
| C6 | C10 | C14 | P17 | 89.5° | 144.6° |
| C14 | C7 | H7 | H7A | 123.5° | 122.1° |
| C7 | C14 | C10 | P11 | 122.7° | 118.2° |
| C7 | C14 | C10 | P17 | 115.3° | 118.2° |
| C7 | C14 | C10 | H10 | 145.9° | 92.6° |
| C7 | C14 | C10 | H10A | 94.1° | 145.3° |
| C7 | C14 | P11 | O20 | 177.1° | 75.6° |
| C7 | C14 | P11 | P17 | 121.3° | 123.6° |
| C7 | C14 | P11 | O18 | 57.6° | 164.4° |
| C7 | C14 | P11 | O19 | 62.2° | 44.4° |
| C7 | C14 | P17 | O23 | 175.6° | 70.6° |
| C7 | C14 | P17 | O21 | 64.5° | 49.4° |
| C7 | C14 | P17 | O22 | 55.5° | 169.4° |
| H7 | C7 | C14 | C10 | 94.2° | 145.2° |
| H7 | C7 | C14 | P11 | 28.9° | 27.0° |
| H7 | C7 | C14 | P17 | 151.5° | 96.5° |
| H7A | C7 | C14 | C10 | 145.7° | 92.7° |
| H7A | C7 | C14 | P11 | 91.1° | 149.1° |
| H7A | C7 | C14 | P17 | 31.5° | 25.5° |
| C14 | C10 | H10 | H10A | 123.6° | 122.1° |
| C10 | C14 | P11 | O20 | 63.9° | 171.4° |
| C10 | C14 | P11 | P17 | 119.7° | 123.5° |
| C10 | C14 | P11 | O18 | 176.6° | 51.5° |
| C10 | C14 | P11 | O19 | 56.8° | 68.6° |
| C10 | C14 | P17 | O23 | 71.0° | 176.5° |
| C10 | C14 | P17 | O21 | 48.9° | 63.6° |
| C10 | C14 | P17 | O22 | 168.9° | 56.4° |
| H10 | C10 | C14 | P11 | 91.4° | 149.2° |
| H10 | C10 | C14 | P17 | 30.5° | 25.6° |
| H10A | C10 | C14 | P11 | 28.6° | 27.1° |
| H10A | C10 | C14 | P17 | 150.5° | 96.4° |
| O20 | P11 | C14 | O18 | 119.5° | 119.9° |
| O20 | P11 | C14 | O19 | 120.7° | 120.0° |
| O20 | P11 | O18 | O19 | 131.9° | 120.0° |
| O20 | P11 | C14 | P17 | 55.8° | 47.9° |
| O20 | P11 | O18 | HO18 | 0.0° | 179.9° |
| O20 | P11 | O19 | HO19 | 0.0° | 60.1° |
| C14 | P11 | O18 | O19 | 114.5° | 120.1° |
| P11 | C14 | P17 | O23 | 52.2° | 53.0° |
| P11 | C14 | P17 | O21 | 172.0° | 172.9° |
| P11 | C14 | P17 | O22 | 68.0° | 67.1° |
| C14 | P11 | O18 | HO18 | 113.6° | 60.0° |
| C14 | P11 | O19 | HO19 | 114.5° | 180.0° |
| O18 | P11 | C14 | P17 | 63.7° | 72.0° |
| O18 | P11 | O19 | HO19 | 131.5° | 60.0° |
| O19 | P11 | C14 | P17 | 176.5° | 167.9° |
| O19 | P11 | O18 | HO18 | 131.9° | 60.0° |
| C14 | P17 | O23 | O21 | 114.0° | 119.9° |
| C14 | P17 | O23 | O22 | 114.5° | 120.0° |
| C14 | P17 | O21 | O22 | 114.3° | 120.0° |
| C14 | P17 | O21 | HO21 | 114.2° | 60.0° |
| C14 | P17 | O22 | HO22 | 114.5° | 180.0° |
| O23 | P17 | O21 | O22 | 131.5° | 120.1° |
| O23 | P17 | O21 | HO21 | 0.0° | 180.0° |
| O23 | P17 | O22 | HO22 | 0.0° | 60.0° |
| O21 | P17 | O22 | HO22 | 131.4° | 60.0° |
| O22 | P17 | O21 | HO21 | 131.5° | 60.0° |
