NPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2A | H21 | sing | 1.09Å | 1.11Å | |
| C2A | H22 | sing | 1.09Å | 1.12Å | |
| C2A | H23 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4A | N4 | sing | 1.47Å | 1.36Å | |
| C4A | H41 | sing | 1.09Å | 1.12Å | |
| C4A | H42 | sing | 1.09Å | 1.12Å | |
| N4 | HN41 | sing | 1.01Å | 1.02Å | |
| N4 | HN42 | sing | 1.01Å | 1.02Å | |
| C5 | C5A | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5A | O4P | sing | 1.43Å | 1.42Å | |
| C5A | H51 | sing | 1.09Å | 1.11Å | |
| C5A | H52 | sing | 1.09Å | 1.12Å | |
| O4P | P | sing | 1.61Å | 1.52Å | |
| P | O1P | doub | 1.61Å | 1.45Å | |
| P | O2P | sing | 1.61Å | 1.53Å | |
| P | O3P | sing | 1.48Å | 1.47Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 3.76Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.5° | 119.1° |
| C1 | N1 | C6 | 117.8° | 119.1° |
| N1 | C1 | H11 | 122.5° | 109.5° |
| N1 | C1 | H12 | 107.6° | 109.4° |
| N1 | C1 | H13 | 107.6° | 109.5° |
| C2 | N1 | C6 | 119.7° | 121.8° |
| N1 | C2 | C2A | 121.6° | 119.7° |
| N1 | C2 | C3 | 121.3° | 120.7° |
| N1 | C6 | C5 | 119.8° | 120.9° |
| N1 | C6 | H6 | 119.4° | 119.6° |
| H11 | C1 | H12 | 107.5° | 109.5° |
| H11 | C1 | H13 | 107.6° | 109.5° |
| H12 | C1 | H13 | 102.3° | 109.5° |
| C2A | C2 | C3 | 116.8° | 119.6° |
| C2 | C2A | H21 | 121.6° | 109.5° |
| C2 | C2A | H22 | 107.9° | 109.5° |
| C2 | C2A | H23 | 107.9° | 109.5° |
| C2 | C3 | O3 | 118.4° | 120.5° |
| C2 | C3 | C4 | 119.0° | 119.0° |
| H21 | C2A | H22 | 107.9° | 109.4° |
| H21 | C2A | H23 | 107.9° | 109.5° |
| H22 | C2A | H23 | 102.0° | 109.5° |
| O3 | C3 | C4 | 122.6° | 120.5° |
| C3 | O3 | HO3 | 118.4° | 106.8° |
| C3 | C4 | C4A | 121.5° | 120.8° |
| C3 | C4 | C5 | 119.4° | 118.4° |
| C4A | C4 | C5 | 119.0° | 120.8° |
| C4 | C4A | N4 | 121.0° | 109.5° |
| C4 | C4A | H41 | 108.1° | 109.4° |
| C4 | C4A | H42 | 108.1° | 109.4° |
| C4 | C5 | C5A | 120.5° | 120.4° |
| C4 | C5 | C6 | 120.8° | 119.2° |
| N4 | C4A | H41 | 108.1° | 109.6° |
| N4 | C4A | H42 | 108.1° | 109.5° |
| C4A | N4 | HN41 | 121.0° | 106.6° |
| C4A | N4 | HN42 | 108.0° | 106.6° |
| H41 | C4A | H42 | 101.8° | 109.5° |
| HN41 | N4 | HN42 | 108.1° | 106.7° |
| C5A | C5 | C6 | 118.6° | 120.4° |
| C5 | C5A | O4P | 108.1° | 109.5° |
| C5 | C5A | H51 | 112.8° | 109.5° |
| C5 | C5A | H52 | 112.7° | 109.5° |
| C5 | C6 | H6 | 120.8° | 119.5° |
| O4P | C5A | H51 | 112.7° | 109.5° |
| O4P | C5A | H52 | 112.7° | 109.4° |
| C5A | O4P | P | 119.1° | 106.8° |
| H51 | C5A | H52 | 97.8° | 109.4° |
| O4P | P | O1P | 95.3° | 109.5° |
| O4P | P | O2P | 106.0° | 109.5° |
| O4P | P | O3P | 113.8° | 109.5° |
| O1P | P | O2P | 114.2° | 109.5° |
| O1P | P | O3P | 117.5° | 109.5° |
| O2P | P | O3P | 109.0° | 109.5° |
| P | O2P | HOP2 | 106.0° | 106.8° |
| P | O3P | HOP3 | 113.8° | 61.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C6 | 177.6° | 179.5° |
| N1 | C1 | H11 | H12 | 125.2° | 120.0° |
| N1 | C1 | H11 | H13 | 125.3° | 120.0° |
| N1 | C1 | H12 | H13 | 113.2° | 119.9° |
| C1 | N1 | C2 | C2A | 4.2° | 0.3° |
| C1 | N1 | C2 | C3 | 178.3° | 180.0° |
| C1 | N1 | C6 | C5 | 177.7° | 180.0° |
| C1 | N1 | C6 | H6 | 2.4° | 0.2° |
| C2 | N1 | C1 | H11 | 180.0° | 90.5° |
| C2 | N1 | C1 | H12 | 54.8° | 29.5° |
| C2 | N1 | C1 | H13 | 54.8° | 149.5° |
| N1 | C2 | C2A | C3 | 174.3° | 179.7° |
| N1 | C2 | C2A | H21 | 180.0° | 90.3° |
| N1 | C2 | C2A | H22 | 54.7° | 29.7° |
| N1 | C2 | C2A | H23 | 54.7° | 149.7° |
| N1 | C2 | C3 | O3 | 177.6° | 179.7° |
| N1 | C2 | C3 | C4 | 0.8° | 0.3° |
| C2 | N1 | C6 | C5 | 0.1° | 0.5° |
| C2 | N1 | C6 | H6 | 179.9° | 179.7° |
| C6 | N1 | C1 | H11 | 2.3° | 90.0° |
| C6 | N1 | C1 | H12 | 122.9° | 150.0° |
| C6 | N1 | C1 | H13 | 127.6° | 30.0° |
| C6 | N1 | C2 | C2A | 173.4° | 179.8° |
| C6 | N1 | C2 | C3 | 0.7° | 0.6° |
| N1 | C6 | C5 | C4 | 0.7° | 0.3° |
| N1 | C6 | C5 | C5A | 178.4° | 179.7° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| H11 | C1 | H12 | H13 | 113.1° | 120.0° |
| C2 | C2A | H21 | H22 | 125.2° | 120.0° |
| C2 | C2A | H21 | H23 | 125.2° | 120.0° |
| C2 | C2A | H22 | H23 | 113.4° | 120.1° |
| C2A | C2 | C3 | O3 | 8.0° | 0.1° |
| C2A | C2 | C3 | C4 | 173.6° | 180.0° |
| C3 | C2 | C2A | H21 | 5.6° | 90.1° |
| C3 | C2 | C2A | H22 | 130.9° | 150.0° |
| C3 | C2 | C2A | H23 | 119.6° | 29.9° |
| C2 | C3 | O3 | C4 | 178.3° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C2 | C3 | C4 | C4A | 176.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| H21 | C2A | H22 | H23 | 113.5° | 120.0° |
| O3 | C3 | C4 | C4A | 5.5° | 0.1° |
| O3 | C3 | C4 | C5 | 178.2° | 180.0° |
| C4 | C3 | O3 | HO3 | 1.7° | 90.0° |
| C3 | C4 | C4A | C5 | 176.3° | 179.9° |
| C3 | C4 | C4A | N4 | 19.0° | 89.9° |
| C3 | C4 | C4A | H41 | 106.2° | 150.0° |
| C3 | C4 | C4A | H42 | 144.3° | 30.1° |
| C3 | C4 | C5 | C5A | 178.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C4A | N4 | H41 | 125.3° | 120.0° |
| C4 | C4A | N4 | H42 | 125.3° | 119.9° |
| C4 | C4A | H41 | H42 | 113.6° | 119.9° |
| C4 | C4A | N4 | HN41 | 180.0° | 66.3° |
| C4 | C4A | N4 | HN42 | 54.7° | 180.0° |
| C4A | C4 | C5 | C5A | 2.1° | 0.1° |
| C4A | C4 | C5 | C6 | 177.1° | 179.9° |
| C5 | C4 | C4A | N4 | 164.6° | 90.0° |
| C5 | C4 | C4A | H41 | 70.1° | 30.1° |
| C5 | C4 | C4A | H42 | 39.3° | 150.0° |
| C4 | C5 | C5A | C6 | 179.2° | 180.0° |
| C4 | C5 | C5A | O4P | 154.5° | 180.0° |
| C4 | C5 | C5A | H51 | 80.3° | 60.0° |
| C4 | C5 | C5A | H52 | 29.3° | 60.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| N4 | C4A | H41 | H42 | 113.8° | 120.1° |
| C4A | N4 | HN41 | HN42 | 125.2° | 113.7° |
| H41 | C4A | N4 | HN41 | 54.7° | 53.7° |
| H41 | C4A | N4 | HN42 | 70.5° | 60.0° |
| H42 | C4A | N4 | HN41 | 54.8° | 173.8° |
| H42 | C4A | N4 | HN42 | 180.0° | 60.1° |
| C5 | C5A | O4P | H51 | 125.3° | 120.0° |
| C5 | C5A | O4P | H52 | 125.3° | 120.0° |
| C5 | C5A | H51 | H52 | 118.7° | 120.0° |
| C5 | C5A | O4P | P | 158.9° | 180.0° |
| C5A | C5 | C6 | H6 | 1.6° | 0.0° |
| C6 | C5 | C5A | O4P | 24.7° | 0.0° |
| C6 | C5 | C5A | H51 | 100.5° | 120.0° |
| C6 | C5 | C5A | H52 | 149.9° | 120.0° |
| O4P | C5A | H51 | H52 | 118.6° | 119.9° |
| C5A | O4P | P | O1P | 161.4° | 175.0° |
| C5A | O4P | P | O2P | 44.3° | 65.0° |
| C5A | O4P | P | O3P | 75.4° | 55.0° |
| H51 | C5A | O4P | P | 33.6° | 59.9° |
| H52 | C5A | O4P | P | 75.9° | 60.0° |
| O4P | P | O1P | O2P | 110.2° | 120.0° |
| O4P | P | O1P | O3P | 120.3° | 120.0° |
| O4P | P | O2P | O3P | 122.9° | 120.0° |
| O4P | P | O2P | HOP2 | 180.0° | 60.0° |
| O4P | P | O3P | HOP3 | 180.0° | 17.0° |
| O1P | P | O2P | O3P | 133.6° | 120.0° |
| O1P | P | O2P | HOP2 | 76.4° | 60.0° |
| O1P | P | O3P | HOP3 | 69.9° | 137.0° |
| O2P | P | O3P | HOP3 | 61.9° | 103.0° |
| O3P | P | O2P | HOP2 | 57.1° | 180.0° |
