NMA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C4A | sing | 1.51Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4A | N | sing | 1.47Å | 1.28Å | |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.11Å | |
| P | O1P | doub | 1.48Å | 1.51Å | |
| P | O2P | sing | 1.61Å | 1.57Å | |
| P | O3P | sing | 1.61Å | 1.48Å | |
| P | O4P | sing | 1.61Å | 1.59Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| O4P | C5A | sing | 1.43Å | 1.43Å | |
| C5A | C5 | sing | 1.51Å | 1.54Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| N | C8 | sing | 1.47Å | 1.49Å | |
| N | HN | sing | 1.01Å | 1.02Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C7 | O7 | doub | 1.21Å | 1.32Å | |
| C7 | O8 | sing | 1.34Å | 1.22Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4A | C4 | C5 | 117.2° | 120.8° |
| C4A | C4 | C3 | 124.5° | 120.8° |
| C4 | C4A | N | 125.2° | 109.4° |
| C4 | C4A | H4A1 | 106.7° | 109.5° |
| C4 | C4A | H4A2 | 106.7° | 109.4° |
| C5 | C4 | C3 | 117.8° | 118.4° |
| C4 | C5 | C5A | 117.3° | 120.4° |
| C4 | C5 | C6 | 122.6° | 119.2° |
| C4 | C3 | C2 | 118.4° | 119.0° |
| C4 | C3 | O3 | 125.5° | 120.5° |
| N | C4A | H4A1 | 106.6° | 109.4° |
| N | C4A | H4A2 | 106.7° | 109.5° |
| C4A | N | C8 | 118.8° | 106.7° |
| C4A | N | HN | 108.9° | 106.7° |
| H4A1 | C4A | H4A2 | 102.9° | 109.5° |
| O1P | P | O2P | 107.3° | 109.5° |
| O1P | P | O3P | 118.0° | 109.4° |
| O1P | P | O4P | 109.5° | 109.5° |
| O2P | P | O3P | 112.4° | 109.5° |
| O2P | P | O4P | 101.8° | 109.5° |
| P | O2P | HOP2 | 107.3° | 106.8° |
| O3P | P | O4P | 106.6° | 109.5° |
| P | O3P | HOP3 | 118.1° | 106.8° |
| P | O4P | C5A | 115.0° | 106.8° |
| O4P | C5A | C5 | 117.5° | 109.5° |
| O4P | C5A | H5A1 | 109.3° | 109.5° |
| O4P | C5A | H5A2 | 109.3° | 109.5° |
| C5 | C5A | H5A1 | 109.3° | 109.5° |
| C5 | C5A | H5A2 | 109.3° | 109.5° |
| C5A | C5 | C6 | 119.8° | 120.4° |
| H5A1 | C5A | H5A2 | 100.8° | 109.5° |
| C5 | C6 | N1 | 117.5° | 120.9° |
| C5 | C6 | H6 | 121.9° | 119.6° |
| C6 | N1 | C2 | 124.5° | 121.8° |
| N1 | C6 | H6 | 120.6° | 119.5° |
| N1 | C2 | C2A | 117.8° | 119.7° |
| N1 | C2 | C3 | 119.0° | 120.7° |
| C2A | C2 | C3 | 123.2° | 119.6° |
| C2 | C2A | H2A1 | 117.8° | 109.4° |
| C2 | C2A | H2A2 | 109.2° | 109.5° |
| C2 | C2A | H2A3 | 109.2° | 109.5° |
| C2 | C3 | O3 | 116.1° | 120.5° |
| H2A1 | C2A | H2A2 | 109.2° | 109.5° |
| H2A1 | C2A | H2A3 | 109.2° | 109.4° |
| H2A2 | C2A | H2A3 | 100.9° | 109.5° |
| C3 | O3 | HO3 | 125.4° | 106.8° |
| C8 | N | HN | 108.8° | 106.6° |
| N | C8 | C7 | 108.0° | 109.5° |
| N | C8 | C9 | 118.1° | 109.4° |
| N | C8 | C10 | 107.7° | 109.5° |
| C7 | C8 | C9 | 108.7° | 109.4° |
| C7 | C8 | C10 | 104.7° | 109.5° |
| C8 | C7 | O7 | 120.5° | 120.1° |
| C8 | C7 | O8 | 118.1° | 119.9° |
| C9 | C8 | C10 | 108.8° | 109.5° |
| C8 | C9 | H91 | 118.1° | 109.5° |
| C8 | C9 | H92 | 109.1° | 109.5° |
| C8 | C9 | H93 | 109.1° | 109.5° |
| C8 | C10 | H101 | 107.7° | 109.5° |
| C8 | C10 | H102 | 112.8° | 109.4° |
| C8 | C10 | H103 | 112.8° | 109.5° |
| O7 | C7 | O8 | 121.2° | 120.0° |
| C7 | O8 | HO8 | 118.1° | 120.0° |
| H91 | C9 | H92 | 109.1° | 109.5° |
| H91 | C9 | H93 | 109.1° | 109.5° |
| H92 | C9 | H93 | 100.9° | 109.5° |
| H101 | C10 | H102 | 112.9° | 109.4° |
| H101 | C10 | H103 | 112.9° | 109.5° |
| H102 | C10 | H103 | 97.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4A | C4 | C5 | C3 | 172.4° | 179.8° |
| C4 | C4A | N | H4A1 | 125.2° | 120.0° |
| C4 | C4A | N | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 112.1° | 120.0° |
| C4A | C4 | C5 | C5A | 1.5° | 0.0° |
| C4A | C4 | C5 | C6 | 172.3° | 179.9° |
| C4A | C4 | C3 | C2 | 175.3° | 179.7° |
| C4A | C4 | C3 | O3 | 5.6° | 0.2° |
| C4 | C4A | N | C8 | 153.1° | 180.0° |
| C4 | C4A | N | HN | 81.7° | 66.3° |
| C5 | C4 | C4A | N | 138.2° | 90.0° |
| C5 | C4 | C4A | H4A1 | 12.9° | 150.0° |
| C5 | C4 | C4A | H4A2 | 96.6° | 30.0° |
| C4 | C5 | C5A | O4P | 125.7° | 180.0° |
| C4 | C5 | C5A | C6 | 174.0° | 180.0° |
| C4 | C5 | C5A | H5A1 | 0.4° | 60.0° |
| C4 | C5 | C5A | H5A2 | 109.1° | 60.0° |
| C4 | C5 | C6 | N1 | 2.4° | 0.1° |
| C4 | C5 | C6 | H6 | 177.7° | 180.0° |
| C5 | C4 | C3 | C2 | 3.6° | 0.6° |
| C5 | C4 | C3 | O3 | 177.3° | 179.9° |
| C3 | C4 | C4A | N | 50.1° | 89.7° |
| C3 | C4 | C4A | H4A1 | 175.3° | 30.2° |
| C3 | C4 | C4A | H4A2 | 75.2° | 150.2° |
| C3 | C4 | C5 | C5A | 173.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C3 | C2 | N1 | 4.8° | 0.6° |
| C4 | C3 | C2 | C2A | 178.1° | 179.8° |
| C4 | C3 | C2 | O3 | 179.2° | 179.5° |
| C4 | C3 | O3 | HO3 | 179.9° | 90.0° |
| N | C4A | H4A1 | H4A2 | 112.1° | 120.0° |
| C4A | N | C8 | HN | 125.3° | 113.7° |
| C4A | N | C8 | C7 | 131.5° | 180.0° |
| C4A | N | C8 | C9 | 104.7° | 60.0° |
| C4A | N | C8 | C10 | 19.0° | 59.9° |
| H4A1 | C4A | N | C8 | 81.7° | 60.0° |
| H4A1 | C4A | N | HN | 43.6° | 173.7° |
| H4A2 | C4A | N | C8 | 27.8° | 60.0° |
| H4A2 | C4A | N | HN | 153.1° | 53.7° |
| O1P | P | O2P | O3P | 131.4° | 119.9° |
| O1P | P | O2P | O4P | 115.0° | 120.0° |
| O1P | P | O3P | O4P | 123.6° | 120.0° |
| O1P | P | O2P | HOP2 | 180.0° | 60.0° |
| O1P | P | O3P | HOP3 | 180.0° | 180.0° |
| O1P | P | O4P | C5A | 98.8° | 60.0° |
| O2P | P | O3P | O4P | 110.7° | 120.1° |
| O2P | P | O3P | HOP3 | 54.3° | 60.1° |
| O2P | P | O4P | C5A | 14.5° | 180.0° |
| O3P | P | O2P | HOP2 | 48.6° | 59.9° |
| O3P | P | O4P | C5A | 132.4° | 60.0° |
| O4P | P | O2P | HOP2 | 65.0° | 180.0° |
| O4P | P | O3P | HOP3 | 56.4° | 60.0° |
| P | O4P | C5A | C5 | 168.0° | 180.0° |
| P | O4P | C5A | H5A1 | 42.7° | 60.0° |
| P | O4P | C5A | H5A2 | 66.8° | 60.0° |
| O4P | C5A | C5 | H5A1 | 125.3° | 120.0° |
| O4P | C5A | C5 | H5A2 | 125.2° | 120.0° |
| O4P | C5A | H5A1 | H5A2 | 115.1° | 120.0° |
| O4P | C5A | C5 | C6 | 60.3° | 0.0° |
| C5 | C5A | H5A1 | H5A2 | 115.1° | 120.0° |
| C5A | C5 | C6 | N1 | 176.1° | 180.0° |
| C5A | C5 | C6 | H6 | 4.0° | 0.1° |
| H5A1 | C5A | C5 | C6 | 174.4° | 120.0° |
| H5A2 | C5A | C5 | C6 | 64.9° | 119.9° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 1.1° | 0.1° |
| C6 | N1 | C2 | C2A | 179.7° | 180.0° |
| C6 | N1 | C2 | C3 | 2.5° | 0.4° |
| C2 | N1 | C6 | H6 | 178.9° | 180.0° |
| N1 | C2 | C2A | C3 | 177.1° | 179.6° |
| N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 29.9° |
| N1 | C2 | C3 | O3 | 176.0° | 179.9° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 119.9° |
| C2 | C2A | H2A2 | H2A3 | 114.9° | 120.0° |
| C2A | C2 | C3 | O3 | 1.0° | 0.3° |
| C3 | C2 | C2A | H2A1 | 2.9° | 90.4° |
| C3 | C2 | C2A | H2A2 | 122.4° | 29.6° |
| C3 | C2 | C2A | H2A3 | 128.1° | 149.7° |
| C2 | C3 | O3 | HO3 | 0.8° | 90.5° |
| H2A1 | C2A | H2A2 | H2A3 | 114.9° | 120.0° |
| N | C8 | C7 | C9 | 129.2° | 120.0° |
| N | C8 | C7 | C10 | 114.6° | 120.0° |
| N | C8 | C9 | C10 | 123.1° | 120.0° |
| N | C8 | C7 | O7 | 67.4° | 150.0° |
| N | C8 | C7 | O8 | 108.6° | 30.1° |
| N | C8 | C9 | H91 | 180.0° | 60.0° |
| N | C8 | C9 | H92 | 54.7° | 60.0° |
| N | C8 | C9 | H93 | 54.7° | 180.0° |
| N | C8 | C10 | H101 | 180.0° | 60.1° |
| N | C8 | C10 | H102 | 54.7° | 180.0° |
| N | C8 | C10 | H103 | 54.7° | 60.0° |
| HN | N | C8 | C7 | 103.2° | 66.3° |
| HN | N | C8 | C9 | 20.6° | 173.8° |
| HN | N | C8 | C10 | 144.3° | 53.8° |
| C7 | C8 | C9 | C10 | 113.5° | 120.0° |
| C8 | C7 | O7 | O8 | 175.9° | 179.9° |
| C8 | C7 | O8 | HO8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H91 | 56.6° | 60.0° |
| C7 | C8 | C9 | H92 | 68.7° | 180.0° |
| C7 | C8 | C9 | H93 | 178.1° | 60.0° |
| C7 | C8 | C10 | H101 | 65.2° | 60.0° |
| C7 | C8 | C10 | H102 | 169.5° | 59.9° |
| C7 | C8 | C10 | H103 | 60.0° | 179.9° |
| C9 | C8 | C7 | O7 | 61.9° | 30.0° |
| C9 | C8 | C7 | O8 | 122.1° | 150.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.3° | 120.0° |
| C8 | C9 | H92 | H93 | 114.8° | 120.0° |
| C9 | C8 | C10 | H101 | 50.9° | 179.9° |
| C9 | C8 | C10 | H102 | 74.4° | 60.0° |
| C9 | C8 | C10 | H103 | 176.1° | 60.0° |
| C10 | C8 | C7 | O7 | 178.1° | 89.9° |
| C10 | C8 | C7 | O8 | 6.0° | 90.0° |
| C10 | C8 | C9 | H91 | 56.9° | 180.0° |
| C10 | C8 | C9 | H92 | 177.8° | 60.0° |
| C10 | C8 | C9 | H93 | 68.4° | 60.0° |
| C8 | C10 | H101 | H102 | 125.2° | 119.9° |
| C8 | C10 | H101 | H103 | 125.2° | 120.1° |
| C8 | C10 | H102 | H103 | 118.7° | 120.0° |
| O7 | C7 | O8 | HO8 | 4.0° | 0.0° |
| H91 | C9 | H92 | H93 | 114.8° | 120.0° |
| H101 | C10 | H102 | H103 | 118.9° | 120.1° |
