T2P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | P | sing | 1.61Å | 1.50Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| P | O31 | sing | 1.61Å | 1.49Å | |
| P | O32 | doub | 1.48Å | 1.49Å | |
| P | O27 | sing | 1.61Å | 1.62Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å | |
| O27 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C15 | N5 | sing | 1.46Å | 1.45Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| N5 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| N5 | C9 | sing | 1.40Å | 1.33Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.29Å | |
| C6 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.48Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.46Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.25Å | |
| C4 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| N7 | C10 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | O19 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C12 | O21 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C13 | O23 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C14 | O26 | sing | 1.43Å | 1.40Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | O33 | H33 | 114.6° | 106.8° |
| O33 | P | O31 | 114.6° | 109.5° |
| O33 | P | O32 | 114.4° | 109.5° |
| O33 | P | O27 | 106.3° | 109.4° |
| O31 | P | O32 | 113.0° | 109.5° |
| O31 | P | O27 | 102.6° | 109.5° |
| P | O31 | H31 | 114.7° | 106.8° |
| O32 | P | O27 | 104.3° | 109.5° |
| P | O27 | C17 | 121.7° | 106.8° |
| O27 | C17 | C16 | 110.3° | 109.5° |
| O27 | C17 | H171 | 111.9° | 109.5° |
| O27 | C17 | H172 | 111.9° | 109.5° |
| C16 | C17 | H171 | 111.9° | 109.5° |
| C16 | C17 | H172 | 111.9° | 109.4° |
| C17 | C16 | C15 | 105.1° | 109.5° |
| C17 | C16 | H161 | 113.8° | 109.5° |
| C17 | C16 | H162 | 113.9° | 109.4° |
| H171 | C17 | H172 | 98.5° | 109.4° |
| C15 | C16 | H161 | 113.9° | 109.4° |
| C15 | C16 | H162 | 113.8° | 109.4° |
| C16 | C15 | N5 | 116.8° | 109.5° |
| C16 | C15 | H151 | 109.6° | 109.4° |
| C16 | C15 | H152 | 109.6° | 109.4° |
| H161 | C16 | H162 | 96.6° | 109.5° |
| N5 | C15 | H151 | 109.5° | 109.6° |
| N5 | C15 | H152 | 109.6° | 109.4° |
| C15 | N5 | C6 | 127.9° | 126.2° |
| C15 | N5 | C9 | 128.1° | 126.1° |
| H151 | C15 | H152 | 100.6° | 109.5° |
| C6 | N5 | C9 | 103.7° | 107.6° |
| N5 | C6 | O6 | 121.8° | 125.6° |
| N5 | C6 | N7 | 117.0° | 108.9° |
| N5 | C9 | C4 | 138.6° | 133.6° |
| N5 | C9 | C8 | 106.8° | 107.1° |
| O6 | C6 | N7 | 121.2° | 125.5° |
| C6 | N7 | C8 | 102.6° | 108.8° |
| C6 | N7 | C10 | 124.8° | 125.7° |
| C4 | C9 | C8 | 114.6° | 119.3° |
| C9 | C4 | O4 | 119.3° | 120.4° |
| C9 | C4 | N3 | 119.4° | 119.3° |
| C9 | C8 | N1 | 121.4° | 119.3° |
| C9 | C8 | N7 | 109.8° | 107.5° |
| O4 | C4 | N3 | 121.3° | 120.3° |
| C4 | N3 | C2 | 123.7° | 120.6° |
| C4 | N3 | H3 | 118.2° | 119.7° |
| C2 | N3 | H3 | 118.2° | 119.7° |
| N3 | C2 | O2 | 119.2° | 119.4° |
| N3 | C2 | N1 | 122.6° | 121.2° |
| O2 | C2 | N1 | 118.2° | 119.4° |
| C2 | N1 | C8 | 118.4° | 120.3° |
| C2 | N1 | H1 | 120.8° | 119.8° |
| N1 | C8 | N7 | 128.8° | 133.2° |
| C8 | N1 | H1 | 120.8° | 119.9° |
| C8 | N7 | C10 | 132.3° | 125.6° |
| N7 | C10 | C11 | 124.7° | 109.5° |
| N7 | C10 | H101 | 106.9° | 109.4° |
| N7 | C10 | H102 | 106.8° | 109.5° |
| C11 | C10 | H101 | 106.9° | 109.5° |
| C11 | C10 | H102 | 106.8° | 109.5° |
| C10 | C11 | O19 | 115.8° | 109.4° |
| C10 | C11 | C12 | 95.2° | 109.4° |
| C10 | C11 | H11 | 109.4° | 109.5° |
| H101 | C10 | H102 | 102.8° | 109.4° |
| O19 | C11 | C12 | 116.8° | 109.5° |
| O19 | C11 | H11 | 109.4° | 109.6° |
| C11 | O19 | H19 | 115.8° | 106.9° |
| C12 | C11 | H11 | 109.4° | 109.4° |
| C11 | C12 | O21 | 112.2° | 109.5° |
| C11 | C12 | C13 | 114.3° | 109.5° |
| C11 | C12 | H12 | 104.1° | 109.5° |
| O21 | C12 | C13 | 116.2° | 109.4° |
| O21 | C12 | H12 | 104.1° | 109.5° |
| C12 | O21 | H21 | 112.2° | 106.8° |
| C13 | C12 | H12 | 104.1° | 109.4° |
| C12 | C13 | O23 | 111.3° | 109.5° |
| C12 | C13 | C14 | 112.0° | 109.5° |
| C12 | C13 | H13 | 108.4° | 109.5° |
| O23 | C13 | C14 | 108.2° | 109.4° |
| O23 | C13 | H13 | 108.4° | 109.4° |
| C13 | O23 | H23 | 111.3° | 106.8° |
| C14 | C13 | H13 | 108.4° | 109.5° |
| C13 | C14 | O26 | 108.5° | 109.5° |
| C13 | C14 | H141 | 112.6° | 109.5° |
| C13 | C14 | H142 | 112.6° | 109.4° |
| O26 | C14 | H141 | 112.6° | 109.5° |
| O26 | C14 | H142 | 112.6° | 109.4° |
| C14 | O26 | H26 | 108.5° | 106.8° |
| H141 | C14 | H142 | 97.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | P | O31 | O32 | 133.5° | 120.1° |
| O33 | P | O31 | O27 | 114.8° | 120.0° |
| O33 | P | O32 | O27 | 115.7° | 120.0° |
| O33 | P | O31 | H31 | 180.0° | 60.0° |
| O33 | P | O27 | C17 | 60.1° | 60.0° |
| H33 | O33 | P | O31 | 180.0° | 60.0° |
| H33 | O33 | P | O32 | 47.2° | 180.0° |
| H33 | O33 | P | O27 | 67.4° | 60.0° |
| O31 | P | O32 | O27 | 110.7° | 120.0° |
| O31 | P | O27 | C17 | 179.2° | 180.0° |
| O32 | P | O31 | H31 | 46.5° | 60.0° |
| O32 | P | O27 | C17 | 61.1° | 60.0° |
| O27 | P | O31 | H31 | 65.2° | 180.0° |
| P | O27 | C17 | C16 | 172.9° | 180.0° |
| P | O27 | C17 | H171 | 47.7° | 60.0° |
| P | O27 | C17 | H172 | 61.8° | 60.0° |
| O27 | C17 | C16 | H171 | 125.3° | 120.0° |
| O27 | C17 | C16 | H172 | 125.3° | 120.0° |
| O27 | C17 | H171 | H172 | 117.8° | 120.0° |
| O27 | C17 | C16 | C15 | 64.4° | 180.0° |
| O27 | C17 | C16 | H161 | 60.9° | 60.0° |
| O27 | C17 | C16 | H162 | 170.4° | 60.0° |
| C16 | C17 | H171 | H172 | 117.8° | 119.9° |
| C17 | C16 | C15 | H161 | 125.3° | 120.0° |
| C17 | C16 | C15 | H162 | 125.3° | 120.0° |
| C17 | C16 | H161 | H162 | 119.8° | 120.0° |
| C17 | C16 | C15 | N5 | 167.0° | 180.0° |
| C17 | C16 | C15 | H151 | 67.7° | 59.9° |
| C17 | C16 | C15 | H152 | 41.7° | 60.0° |
| H171 | C17 | C16 | C15 | 170.4° | 59.9° |
| H171 | C17 | C16 | H161 | 64.3° | 179.9° |
| H171 | C17 | C16 | H162 | 45.1° | 60.0° |
| H172 | C17 | C16 | C15 | 60.9° | 60.0° |
| H172 | C17 | C16 | H161 | 173.8° | 60.0° |
| H172 | C17 | C16 | H162 | 64.3° | 179.9° |
| C15 | C16 | H161 | H162 | 119.7° | 119.9° |
| C16 | C15 | N5 | H151 | 125.2° | 120.0° |
| C16 | C15 | N5 | H152 | 125.3° | 119.9° |
| C16 | C15 | H151 | H152 | 115.3° | 119.9° |
| C16 | C15 | N5 | C6 | 90.0° | 90.0° |
| C16 | C15 | N5 | C9 | 96.4° | 90.0° |
| H161 | C16 | C15 | N5 | 41.8° | 59.9° |
| H161 | C16 | C15 | H151 | 167.0° | 180.0° |
| H161 | C16 | C15 | H152 | 83.5° | 60.0° |
| H162 | C16 | C15 | N5 | 67.7° | 60.1° |
| H162 | C16 | C15 | H151 | 57.5° | 60.0° |
| H162 | C16 | C15 | H152 | 167.0° | 180.0° |
| N5 | C15 | H151 | H152 | 115.3° | 120.0° |
| C15 | N5 | C6 | C9 | 174.8° | 180.0° |
| C15 | N5 | C6 | O6 | 4.9° | 0.1° |
| C15 | N5 | C6 | N7 | 177.9° | 180.0° |
| C15 | N5 | C9 | C4 | 3.7° | 0.0° |
| C15 | N5 | C9 | C8 | 176.3° | 179.7° |
| H151 | C15 | N5 | C6 | 144.8° | 150.0° |
| H151 | C15 | N5 | C9 | 28.9° | 30.0° |
| H152 | C15 | N5 | C6 | 35.3° | 29.9° |
| H152 | C15 | N5 | C9 | 138.3° | 150.1° |
| N5 | C6 | O6 | N7 | 177.1° | 179.9° |
| C6 | N5 | C9 | C4 | 178.5° | 180.0° |
| C6 | N5 | C9 | C8 | 1.5° | 0.3° |
| N5 | C6 | N7 | C8 | 3.2° | 0.3° |
| N5 | C6 | N7 | C10 | 176.9° | 180.0° |
| C9 | N5 | C6 | O6 | 179.8° | 180.0° |
| C9 | N5 | C6 | N7 | 3.0° | 0.0° |
| N5 | C9 | C4 | C8 | 180.0° | 179.7° |
| N5 | C9 | C4 | O4 | 0.4° | 0.3° |
| N5 | C9 | C4 | N3 | 180.0° | 179.9° |
| N5 | C9 | C8 | N1 | 179.7° | 180.0° |
| N5 | C9 | C8 | N7 | 0.3° | 0.4° |
| O6 | C6 | N7 | C8 | 179.6° | 179.7° |
| O6 | C6 | N7 | C10 | 5.8° | 0.0° |
| C6 | N7 | C8 | C9 | 1.9° | 0.4° |
| C6 | N7 | C8 | N1 | 178.7° | 179.9° |
| C6 | N7 | C8 | C10 | 173.1° | 179.7° |
| C6 | N7 | C10 | C11 | 138.3° | 90.0° |
| C6 | N7 | C10 | H101 | 96.4° | 30.0° |
| C6 | N7 | C10 | H102 | 13.0° | 149.9° |
| C9 | C4 | O4 | N3 | 179.6° | 179.6° |
| C9 | C4 | N3 | C2 | 0.7° | 0.4° |
| C9 | C4 | N3 | H3 | 179.3° | 179.8° |
| C4 | C9 | C8 | N1 | 0.3° | 0.2° |
| C4 | C9 | C8 | N7 | 179.7° | 179.8° |
| C8 | C9 | C4 | O4 | 179.6° | 180.0° |
| C8 | C9 | C4 | N3 | 0.0° | 0.4° |
| C9 | C8 | N1 | C2 | 0.1° | 0.0° |
| C9 | C8 | N1 | N7 | 179.3° | 179.5° |
| C9 | C8 | N1 | H1 | 179.9° | 180.0° |
| C9 | C8 | N7 | C10 | 175.0° | 179.9° |
| O4 | C4 | N3 | C2 | 178.9° | 180.0° |
| O4 | C4 | N3 | H3 | 1.1° | 0.2° |
| C4 | N3 | C2 | H3 | 180.0° | 179.7° |
| C4 | N3 | C2 | O2 | 179.7° | 179.8° |
| C4 | N3 | C2 | N1 | 1.1° | 0.3° |
| N3 | C2 | O2 | N1 | 179.2° | 179.9° |
| N3 | C2 | N1 | C8 | 0.8° | 0.1° |
| N3 | C2 | N1 | H1 | 179.2° | 180.0° |
| H3 | N3 | C2 | O2 | 0.3° | 0.1° |
| H3 | N3 | C2 | N1 | 178.9° | 180.0° |
| O2 | C2 | N1 | C8 | 180.0° | 180.0° |
| O2 | C2 | N1 | H1 | 0.0° | 0.1° |
| C2 | N1 | C8 | H1 | 180.0° | 179.9° |
| C2 | N1 | C8 | N7 | 179.2° | 179.5° |
| N1 | C8 | N7 | C10 | 5.7° | 0.3° |
| N7 | C8 | N1 | H1 | 0.8° | 0.5° |
| C8 | N7 | C10 | C11 | 49.9° | 90.3° |
| C8 | N7 | C10 | H101 | 75.4° | 149.7° |
| C8 | N7 | C10 | H102 | 175.2° | 29.7° |
| N7 | C10 | C11 | H101 | 125.3° | 120.0° |
| N7 | C10 | C11 | H102 | 125.3° | 120.0° |
| N7 | C10 | H101 | H102 | 112.3° | 120.0° |
| N7 | C10 | C11 | O19 | 36.7° | 60.0° |
| N7 | C10 | C11 | C12 | 159.9° | 180.0° |
| N7 | C10 | C11 | H11 | 87.4° | 60.1° |
| C11 | C10 | H101 | H102 | 112.3° | 120.0° |
| C10 | C11 | O19 | C12 | 111.0° | 119.9° |
| C10 | C11 | O19 | H11 | 124.2° | 120.0° |
| C10 | C11 | C12 | H11 | 112.7° | 120.0° |
| C10 | C11 | O19 | H19 | 180.0° | 59.9° |
| C10 | C11 | C12 | O21 | 118.8° | 60.0° |
| C10 | C11 | C12 | C13 | 106.2° | 180.0° |
| C10 | C11 | C12 | H12 | 6.7° | 60.0° |
| H101 | C10 | C11 | O19 | 88.6° | 59.9° |
| H101 | C10 | C11 | C12 | 34.6° | 60.0° |
| H101 | C10 | C11 | H11 | 147.3° | 179.9° |
| H102 | C10 | C11 | O19 | 162.0° | 179.9° |
| H102 | C10 | C11 | C12 | 74.8° | 60.0° |
| H102 | C10 | C11 | H11 | 37.9° | 60.0° |
| O19 | C11 | C12 | H11 | 124.9° | 120.1° |
| O19 | C11 | C12 | O21 | 3.7° | 59.9° |
| O19 | C11 | C12 | C13 | 131.4° | 60.1° |
| O19 | C11 | C12 | H12 | 115.7° | 179.9° |
| C12 | C11 | O19 | H19 | 69.0° | 60.0° |
| C11 | C12 | O21 | C13 | 134.1° | 120.0° |
| C11 | C12 | O21 | H12 | 112.0° | 120.1° |
| C11 | C12 | C13 | H12 | 112.9° | 120.0° |
| C11 | C12 | O21 | H21 | 180.0° | 59.9° |
| C11 | C12 | C13 | O23 | 27.9° | 60.0° |
| C11 | C12 | C13 | C14 | 93.3° | 180.0° |
| C11 | C12 | C13 | H13 | 147.0° | 60.0° |
| H11 | C11 | O19 | H19 | 55.9° | 180.0° |
| H11 | C11 | C12 | O21 | 128.5° | 180.0° |
| H11 | C11 | C12 | C13 | 6.5° | 60.0° |
| H11 | C11 | C12 | H12 | 119.4° | 59.9° |
| O21 | C12 | C13 | H12 | 113.9° | 120.0° |
| O21 | C12 | C13 | O23 | 161.1° | 60.0° |
| O21 | C12 | C13 | C14 | 39.9° | 60.0° |
| O21 | C12 | C13 | H13 | 79.8° | 180.0° |
| C13 | C12 | O21 | H21 | 45.9° | 60.1° |
| C12 | C13 | O23 | C14 | 123.4° | 120.0° |
| C12 | C13 | O23 | H13 | 119.2° | 120.0° |
| C12 | C13 | C14 | H13 | 119.6° | 120.1° |
| C12 | C13 | O23 | H23 | 180.0° | 60.0° |
| C12 | C13 | C14 | O26 | 115.1° | 180.0° |
| C12 | C13 | C14 | H141 | 119.6° | 59.9° |
| C12 | C13 | C14 | H142 | 10.2° | 60.0° |
| H12 | C12 | O21 | H21 | 68.0° | 180.0° |
| H12 | C12 | C13 | O23 | 85.0° | 180.0° |
| H12 | C12 | C13 | C14 | 153.7° | 60.0° |
| H12 | C12 | C13 | H13 | 34.1° | 60.0° |
| O23 | C13 | C14 | H13 | 117.4° | 119.9° |
| O23 | C13 | C14 | O26 | 121.9° | 60.0° |
| O23 | C13 | C14 | H141 | 3.4° | 60.1° |
| O23 | C13 | C14 | H142 | 112.8° | 180.0° |
| C14 | C13 | O23 | H23 | 56.5° | 60.1° |
| C13 | C14 | O26 | H141 | 125.2° | 120.1° |
| C13 | C14 | O26 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 118.5° | 119.9° |
| C13 | C14 | O26 | H26 | 180.0° | 180.0° |
| H13 | C13 | O23 | H23 | 60.9° | 180.0° |
| H13 | C13 | C14 | O26 | 4.5° | 59.9° |
| H13 | C13 | C14 | H141 | 120.8° | 180.0° |
| H13 | C13 | C14 | H142 | 129.8° | 60.1° |
| O26 | C14 | H141 | H142 | 118.5° | 120.0° |
| H141 | C14 | O26 | H26 | 54.8° | 60.0° |
| H142 | C14 | O26 | H26 | 54.7° | 60.0° |
