MPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O1P | doub | 1.48Å | 1.48Å | |
| P | O2P | sing | 1.61Å | 1.47Å | |
| P | O3P | sing | 1.61Å | 1.50Å | |
| P | O4P | sing | 1.61Å | 1.54Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| O4P | C5A | sing | 1.43Å | 1.39Å | |
| C5A | C5 | sing | 1.51Å | 1.46Å | |
| C5A | H51 | sing | 1.09Å | 1.11Å | |
| C5A | H52 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| N1 | C1 | sing | 1.46Å | 1.37Å | |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C2 | C2A | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | 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 | 1.41Å | 1.40Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.47Å | 1.53Å | |
| C4A | O | doub | 1.21Å | 1.31Å | |
| C4A | H | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | O2P | 116.2° | 109.5° |
| O1P | P | O3P | 117.5° | 109.4° |
| O1P | P | O4P | 104.2° | 109.5° |
| O2P | P | O3P | 113.6° | 109.4° |
| O2P | P | O4P | 100.4° | 109.5° |
| P | O2P | HOP2 | 116.2° | 106.9° |
| O3P | P | O4P | 101.4° | 109.5° |
| P | O3P | HOP3 | 117.5° | 106.8° |
| P | O4P | C5A | 121.1° | 106.8° |
| O4P | C5A | C5 | 105.4° | 109.5° |
| O4P | C5A | H51 | 113.8° | 109.4° |
| O4P | C5A | H52 | 113.7° | 109.5° |
| C5 | C5A | H51 | 113.7° | 109.5° |
| C5 | C5A | H52 | 113.7° | 109.5° |
| C5A | C5 | C6 | 117.6° | 120.5° |
| C5A | C5 | C4 | 121.9° | 120.5° |
| H51 | C5A | H52 | 96.8° | 109.5° |
| C6 | C5 | C4 | 120.5° | 119.0° |
| C5 | C6 | N1 | 121.7° | 121.1° |
| C5 | C6 | H6 | 120.0° | 119.5° |
| C5 | C4 | C3 | 119.3° | 118.0° |
| C5 | C4 | C4A | 122.3° | 121.0° |
| C1 | N1 | C6 | 116.9° | 118.9° |
| C1 | N1 | C2 | 123.4° | 118.9° |
| N1 | C1 | H11 | 116.9° | 109.5° |
| N1 | C1 | H12 | 109.6° | 109.4° |
| N1 | C1 | H13 | 109.6° | 109.5° |
| C6 | N1 | C2 | 119.6° | 122.2° |
| N1 | C6 | H6 | 118.3° | 119.4° |
| N1 | C2 | C2A | 120.8° | 119.6° |
| N1 | C2 | C3 | 119.5° | 120.8° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 100.6° | 109.4° |
| C2A | C2 | C3 | 119.7° | 119.6° |
| C2 | C2A | H21 | 120.8° | 109.5° |
| C2 | C2A | H22 | 108.2° | 109.5° |
| C2 | C2A | H23 | 108.2° | 109.5° |
| C2 | C3 | O3 | 119.9° | 120.6° |
| C2 | C3 | C4 | 119.3° | 118.8° |
| H21 | C2A | H22 | 108.1° | 109.5° |
| H21 | C2A | H23 | 108.1° | 109.5° |
| H22 | C2A | H23 | 101.7° | 109.4° |
| O3 | C3 | C4 | 120.7° | 120.6° |
| C3 | O3 | HO3 | 120.0° | 106.8° |
| C3 | C4 | C4A | 118.3° | 121.0° |
| C4 | C4A | O | 129.1° | 120.0° |
| C4 | C4A | H | 124.7° | 120.0° |
| O | C4A | H | 106.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | O2P | O3P | 140.9° | 119.9° |
| O1P | P | O2P | O4P | 111.7° | 120.1° |
| O1P | P | O3P | O4P | 112.8° | 120.1° |
| O1P | P | O2P | HOP2 | 180.0° | 60.0° |
| O1P | P | O3P | HOP3 | 180.0° | 180.0° |
| O1P | P | O4P | C5A | 11.4° | 55.0° |
| O2P | P | O3P | O4P | 106.8° | 120.0° |
| O2P | P | O3P | HOP3 | 39.7° | 60.1° |
| O2P | P | O4P | C5A | 132.1° | 175.0° |
| O3P | P | O2P | HOP2 | 39.2° | 60.0° |
| O3P | P | O4P | C5A | 111.1° | 65.0° |
| O4P | P | O2P | HOP2 | 68.3° | 180.0° |
| O4P | P | O3P | HOP3 | 67.1° | 59.9° |
| P | O4P | C5A | C5 | 173.4° | 180.0° |
| P | O4P | C5A | H51 | 48.2° | 60.0° |
| P | O4P | C5A | H52 | 61.3° | 59.9° |
| O4P | C5A | C5 | H51 | 125.3° | 120.0° |
| O4P | C5A | C5 | H52 | 125.2° | 120.0° |
| O4P | C5A | H51 | H52 | 119.6° | 119.9° |
| O4P | C5A | C5 | C6 | 40.7° | 0.0° |
| O4P | C5A | C5 | C4 | 139.6° | 180.0° |
| C5 | C5A | H51 | H52 | 119.6° | 120.0° |
| C5A | C5 | C6 | C4 | 179.7° | 180.0° |
| C5A | C5 | C6 | N1 | 176.1° | 179.7° |
| C5A | C5 | C6 | H6 | 3.9° | 0.1° |
| C5A | C5 | C4 | C3 | 175.3° | 180.0° |
| C5A | C5 | C4 | C4A | 0.1° | 0.1° |
| H51 | C5A | C5 | C6 | 166.0° | 120.0° |
| H51 | C5A | C5 | C4 | 14.3° | 60.0° |
| H52 | C5A | C5 | C6 | 84.5° | 120.0° |
| H52 | C5A | C5 | C4 | 95.2° | 60.0° |
| C5 | C6 | N1 | C1 | 179.4° | 179.9° |
| C5 | C6 | N1 | H6 | 180.0° | 179.7° |
| C5 | C6 | N1 | C2 | 1.5° | 0.6° |
| C6 | C5 | C4 | C3 | 4.4° | 0.0° |
| C6 | C5 | C4 | C4A | 179.6° | 180.0° |
| C4 | C5 | C6 | N1 | 3.6° | 0.3° |
| C4 | C5 | C6 | H6 | 176.4° | 180.0° |
| C5 | C4 | C3 | C2 | 3.3° | 0.0° |
| C5 | C4 | C3 | O3 | 174.8° | 179.9° |
| C5 | C4 | C3 | C4A | 175.3° | 179.9° |
| C5 | C4 | C4A | O | 44.3° | 180.0° |
| C5 | C4 | C4A | H | 135.8° | 0.1° |
| C1 | N1 | C6 | C2 | 177.9° | 179.5° |
| N1 | C1 | H11 | H12 | 125.3° | 120.0° |
| N1 | C1 | H11 | H13 | 125.3° | 120.0° |
| N1 | C1 | H12 | H13 | 115.4° | 120.0° |
| C1 | N1 | C6 | H6 | 0.5° | 0.3° |
| C1 | N1 | C2 | C2A | 3.7° | 0.2° |
| C1 | N1 | C2 | C3 | 178.1° | 180.0° |
| C6 | N1 | C1 | H11 | 180.0° | 90.0° |
| C6 | N1 | C1 | H12 | 54.8° | 150.0° |
| C6 | N1 | C1 | H13 | 54.8° | 30.1° |
| C6 | N1 | C2 | C2A | 178.5° | 179.7° |
| C6 | N1 | C2 | C3 | 0.4° | 0.6° |
| C2 | N1 | C1 | H11 | 2.2° | 90.5° |
| C2 | N1 | C1 | H12 | 127.4° | 29.5° |
| C2 | N1 | C1 | H13 | 123.1° | 149.4° |
| C2 | N1 | C6 | H6 | 178.5° | 179.7° |
| N1 | C2 | C2A | C3 | 178.2° | 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 | 176.8° | 179.7° |
| N1 | C2 | C3 | C4 | 1.3° | 0.3° |
| H11 | C1 | H12 | H13 | 115.2° | 120.0° |
| C2 | C2A | H21 | H22 | 125.3° | 120.0° |
| C2 | C2A | H21 | H23 | 125.3° | 120.0° |
| C2 | C2A | H22 | H23 | 113.8° | 120.0° |
| C2A | C2 | C3 | O3 | 1.3° | 0.0° |
| C2A | C2 | C3 | C4 | 179.4° | 180.0° |
| C3 | C2 | C2A | H21 | 1.8° | 90.0° |
| C3 | C2 | C2A | H22 | 123.4° | 150.0° |
| C3 | C2 | C2A | H23 | 127.1° | 30.0° |
| C2 | C3 | O3 | C4 | 178.1° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 89.9° |
| C2 | C3 | C4 | C4A | 178.6° | 179.9° |
| H21 | C2A | H22 | H23 | 113.7° | 120.0° |
| O3 | C3 | C4 | C4A | 0.5° | 0.0° |
| C4 | C3 | O3 | HO3 | 1.9° | 90.0° |
| C3 | C4 | C4A | O | 140.6° | 0.1° |
| C3 | C4 | C4A | H | 39.4° | 180.0° |
| C4 | C4A | O | H | 180.0° | 179.9° |
