76U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | P | doub | 1.48Å | 1.51Å | |
| O2 | P | sing | 1.61Å | 1.55Å | |
| P | O1 | sing | 1.61Å | 1.46Å | |
| P | O3 | sing | 1.61Å | 1.56Å | |
| O3 | C | sing | 1.43Å | 1.42Å | |
| C2 | N | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.54Å | |
| N | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.57Å | |
| C5 | O4 | sing | 1.36Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.40Å | |
| N1 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.47Å | |
| C9 | F1 | sing | 1.40Å | 1.39Å | |
| C10 | C11 | sing | 1.53Å | 1.63Å | |
| C11 | C12 | sing | 1.51Å | 1.63Å | |
| O5 | C12 | doub | 1.21Å | 1.31Å | |
| C12 | O6 | sing | 1.34Å | 1.32Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | P | O2 | 109.7° | 109.5° |
| O | P | O1 | 109.5° | 109.5° |
| O | P | O3 | 109.2° | 109.5° |
| O2 | P | O1 | 109.4° | 109.4° |
| O2 | P | O3 | 109.4° | 109.5° |
| P | O2 | H6 | 109.5° | 114.0° |
| O1 | P | O3 | 109.6° | 109.5° |
| P | O1 | H5 | 109.5° | 114.0° |
| P | O3 | C | 117.2° | 123.0° |
| O3 | C | C1 | 110.5° | 109.4° |
| O3 | C | H9 | 109.2° | 109.5° |
| O3 | C | H10 | 109.2° | 109.5° |
| N | C2 | C1 | 121.1° | 120.9° |
| C2 | N | C3 | 122.3° | 121.7° |
| N | C2 | H4 | 119.5° | 119.5° |
| C2 | C1 | C | 120.3° | 120.4° |
| C2 | C1 | C6 | 119.0° | 119.2° |
| C1 | C2 | H4 | 119.5° | 119.6° |
| C | C1 | C6 | 120.7° | 120.4° |
| C1 | C | H9 | 109.2° | 109.4° |
| C1 | C | H10 | 109.2° | 109.5° |
| N | C3 | C4 | 119.4° | 119.6° |
| N | C3 | C5 | 120.9° | 120.7° |
| C1 | C6 | C5 | 118.2° | 118.4° |
| C1 | C6 | C7 | 120.8° | 120.8° |
| C4 | C3 | C5 | 119.7° | 119.7° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.4° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C5 | C6 | 118.6° | 119.1° |
| C3 | C5 | O4 | 120.6° | 120.5° |
| C5 | C6 | C7 | 121.0° | 120.8° |
| C6 | C5 | O4 | 120.8° | 120.5° |
| C6 | C7 | N1 | 110.7° | 109.5° |
| C6 | C7 | H12 | 109.2° | 109.5° |
| C6 | C7 | H13 | 109.2° | 109.5° |
| C5 | O4 | H11 | 109.5° | 114.0° |
| C7 | N1 | C8 | 109.0° | 111.0° |
| N1 | C7 | H12 | 109.2° | 109.4° |
| N1 | C7 | H13 | 109.2° | 109.5° |
| C7 | N1 | H14 | 109.6° | 111.0° |
| N1 | C8 | C9 | 108.9° | 109.4° |
| N1 | C8 | C10 | 109.2° | 109.5° |
| C8 | N1 | H14 | 109.6° | 111.0° |
| N1 | C8 | H16 | 110.3° | 109.5° |
| C9 | C8 | C10 | 109.1° | 109.5° |
| C8 | C9 | F1 | 109.0° | 109.5° |
| C9 | C8 | H16 | 109.5° | 109.5° |
| C8 | C9 | H17 | 109.6° | 109.4° |
| C8 | C9 | H18 | 109.6° | 109.5° |
| C8 | C10 | C11 | 112.3° | 109.4° |
| C10 | C8 | H16 | 109.9° | 109.5° |
| C8 | C10 | H19 | 108.8° | 109.5° |
| C8 | C10 | H20 | 108.8° | 109.5° |
| F1 | C9 | H17 | 109.6° | 109.4° |
| F1 | C9 | H18 | 109.6° | 109.5° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C10 | C11 | H7 | 108.8° | 109.5° |
| C10 | C11 | H8 | 108.8° | 109.5° |
| C11 | C10 | H19 | 108.8° | 109.5° |
| C11 | C10 | H20 | 108.8° | 109.5° |
| C11 | C12 | O5 | 119.7° | 120.0° |
| C11 | C12 | O6 | 119.9° | 120.0° |
| C12 | C11 | H7 | 108.8° | 109.4° |
| C12 | C11 | H8 | 108.8° | 109.5° |
| O5 | C12 | O6 | 120.4° | 120.0° |
| C12 | O6 | H21 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | P | O2 | O1 | 120.2° | 120.0° |
| O | P | O2 | O3 | 119.8° | 120.0° |
| O | P | O1 | O3 | 119.8° | 120.0° |
| O | P | O3 | C | 70.8° | 55.0° |
| O | P | O1 | H5 | 0.0° | 60.0° |
| O | P | O2 | H6 | 0.0° | 180.0° |
| O2 | P | O1 | O3 | 120.0° | 120.0° |
| O2 | P | O3 | C | 169.1° | 65.0° |
| O2 | P | O1 | H5 | 120.3° | 60.0° |
| O1 | P | O3 | C | 49.2° | 175.0° |
| O1 | P | O2 | H6 | 120.2° | 60.0° |
| P | O3 | C | C1 | 163.4° | 180.0° |
| O3 | P | O1 | H5 | 119.8° | 180.0° |
| O3 | P | O2 | H6 | 119.8° | 60.0° |
| P | O3 | C | H9 | 43.2° | 60.0° |
| P | O3 | C | H10 | 76.4° | 60.0° |
| O3 | C | C1 | C2 | 86.6° | 0.3° |
| O3 | C | C1 | H9 | 120.2° | 120.0° |
| O3 | C | C1 | H10 | 120.2° | 120.0° |
| O3 | C | C1 | C6 | 94.5° | 180.0° |
| O3 | C | H9 | H10 | 119.5° | 120.1° |
| N | C2 | C1 | H4 | 180.0° | 180.0° |
| N | C2 | C1 | C | 179.4° | 179.7° |
| N | C2 | C1 | C6 | 0.5° | 0.0° |
| C2 | N | C3 | C4 | 179.9° | 180.0° |
| C2 | N | C3 | C5 | 0.0° | 0.0° |
| C2 | C1 | C | C6 | 178.9° | 179.7° |
| C1 | C2 | N | C3 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C2 | C1 | C | H9 | 33.5° | 120.3° |
| C2 | C1 | C | H10 | 153.2° | 119.7° |
| C | C1 | C6 | C5 | 179.4° | 179.7° |
| C | C1 | C6 | C7 | 0.8° | 0.3° |
| C | C1 | C2 | H4 | 0.6° | 0.3° |
| C1 | C | H9 | H10 | 119.5° | 120.0° |
| N | C3 | C4 | C5 | 179.9° | 179.9° |
| N | C3 | C5 | C6 | 0.0° | 0.1° |
| N | C3 | C5 | O4 | 180.0° | 180.0° |
| N | C3 | C4 | H1 | 0.0° | 90.0° |
| N | C3 | C4 | H2 | 120.0° | 30.0° |
| N | C3 | C4 | H3 | 120.0° | 150.0° |
| C3 | N | C2 | H4 | 179.7° | 180.0° |
| C1 | C6 | C5 | C3 | 0.3° | 0.1° |
| C1 | C6 | C5 | C7 | 179.8° | 180.0° |
| C1 | C6 | C5 | O4 | 179.8° | 180.0° |
| C1 | C6 | C7 | N1 | 128.1° | 90.0° |
| C6 | C1 | C2 | H4 | 179.5° | 180.0° |
| C6 | C1 | C | H9 | 145.4° | 60.0° |
| C6 | C1 | C | H10 | 25.7° | 60.0° |
| C1 | C6 | C7 | H12 | 111.7° | 150.1° |
| C1 | C6 | C7 | H13 | 7.9° | 30.0° |
| C4 | C3 | C5 | C6 | 179.9° | 180.0° |
| C4 | C3 | C5 | O4 | 0.1° | 0.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.1° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C3 | C5 | C6 | O4 | 179.9° | 179.9° |
| C3 | C5 | C6 | C7 | 179.9° | 179.9° |
| C5 | C3 | C4 | H1 | 179.9° | 89.9° |
| C5 | C3 | C4 | H2 | 59.9° | 150.0° |
| C5 | C3 | C4 | H3 | 60.1° | 30.0° |
| C3 | C5 | O4 | H11 | 180.0° | 89.9° |
| C5 | C6 | C7 | N1 | 51.7° | 90.0° |
| C6 | C5 | O4 | H11 | 0.1° | 90.0° |
| C5 | C6 | C7 | H12 | 68.5° | 30.0° |
| C5 | C6 | C7 | H13 | 171.9° | 150.0° |
| C7 | C6 | C5 | O4 | 0.0° | 0.0° |
| C6 | C7 | N1 | H12 | 120.2° | 120.0° |
| C6 | C7 | N1 | H13 | 120.2° | 120.0° |
| C6 | C7 | N1 | C8 | 178.2° | 180.0° |
| C6 | C7 | H12 | H13 | 119.4° | 120.0° |
| C6 | C7 | N1 | H14 | 61.9° | 56.1° |
| C7 | N1 | C8 | H14 | 119.9° | 123.9° |
| C7 | N1 | C8 | C9 | 43.1° | 85.0° |
| C7 | N1 | C8 | C10 | 162.1° | 155.0° |
| N1 | C7 | H12 | H13 | 119.5° | 120.0° |
| C7 | N1 | C8 | H16 | 77.0° | 35.0° |
| N1 | C8 | C9 | C10 | 119.1° | 120.0° |
| N1 | C8 | C9 | H16 | 120.6° | 120.0° |
| N1 | C8 | C10 | H16 | 121.1° | 120.0° |
| N1 | C8 | C9 | F1 | 164.2° | 60.1° |
| N1 | C8 | C10 | C11 | 65.3° | 65.0° |
| C8 | N1 | C7 | H12 | 58.0° | 60.0° |
| C8 | N1 | C7 | H13 | 61.6° | 60.0° |
| N1 | C8 | C9 | H17 | 75.8° | 180.0° |
| N1 | C8 | C9 | H18 | 44.3° | 60.0° |
| N1 | C8 | C10 | H19 | 174.2° | 175.0° |
| N1 | C8 | C10 | H20 | 55.1° | 54.9° |
| C9 | C8 | C10 | H16 | 120.1° | 120.0° |
| C8 | C9 | F1 | H17 | 119.9° | 120.0° |
| C8 | C9 | F1 | H18 | 119.9° | 120.1° |
| C9 | C8 | C10 | C11 | 53.6° | 175.0° |
| C9 | C8 | N1 | H14 | 163.0° | 151.0° |
| C8 | C9 | H17 | H18 | 120.2° | 120.0° |
| C9 | C8 | C10 | H19 | 66.9° | 55.1° |
| C9 | C8 | C10 | H20 | 174.0° | 65.0° |
| C10 | C8 | C9 | F1 | 76.7° | 180.0° |
| C8 | C10 | C11 | H19 | 120.4° | 120.0° |
| C8 | C10 | C11 | H20 | 120.4° | 120.0° |
| C8 | C10 | C11 | C12 | 171.7° | 180.0° |
| C8 | C10 | C11 | H7 | 51.3° | 60.0° |
| C8 | C10 | C11 | H8 | 67.9° | 60.0° |
| C10 | C8 | N1 | H14 | 78.0° | 31.1° |
| C10 | C8 | C9 | H17 | 43.2° | 60.1° |
| C10 | C8 | C9 | H18 | 163.4° | 59.9° |
| C8 | C10 | H19 | H20 | 118.7° | 120.0° |
| F1 | C9 | C8 | H16 | 43.6° | 60.0° |
| F1 | C9 | H17 | H18 | 120.2° | 120.0° |
| C10 | C11 | C12 | H7 | 120.4° | 120.0° |
| C10 | C11 | C12 | H8 | 120.4° | 120.0° |
| C10 | C11 | C12 | O5 | 34.5° | 0.1° |
| C10 | C11 | C12 | O6 | 145.6° | 180.0° |
| C10 | C11 | H7 | H8 | 118.8° | 120.0° |
| C11 | C10 | C8 | H16 | 173.6° | 55.0° |
| C11 | C10 | H19 | H20 | 118.7° | 120.0° |
| C11 | C12 | O5 | O6 | 179.9° | 179.9° |
| C12 | C11 | H7 | H8 | 118.8° | 120.0° |
| C12 | C11 | C10 | H19 | 67.9° | 60.0° |
| C12 | C11 | C10 | H20 | 51.3° | 60.0° |
| C11 | C12 | O6 | H21 | 179.9° | 180.0° |
| O5 | C12 | C11 | H7 | 85.9° | 120.1° |
| O5 | C12 | C11 | H8 | 154.9° | 120.0° |
| O5 | C12 | O6 | H21 | 0.0° | 0.0° |
| O6 | C12 | C11 | H7 | 94.0° | 60.0° |
| O6 | C12 | C11 | H8 | 25.2° | 60.0° |
| H1 | C4 | H2 | H3 | 120.0° | 119.9° |
| H7 | C11 | C10 | H19 | 171.7° | 180.0° |
| H7 | C11 | C10 | H20 | 69.1° | 60.0° |
| H8 | C11 | C10 | H19 | 52.5° | 60.0° |
| H8 | C11 | C10 | H20 | 171.7° | 180.0° |
| H12 | C7 | N1 | H14 | 177.9° | 176.0° |
| H13 | C7 | N1 | H14 | 58.3° | 64.0° |
| H14 | N1 | C8 | H16 | 42.9° | 88.9° |
| H16 | C8 | C9 | H17 | 163.6° | 59.9° |
| H16 | C8 | C9 | H18 | 76.3° | 180.0° |
| H16 | C8 | C10 | H19 | 53.2° | 65.0° |
| H16 | C8 | C10 | H20 | 66.0° | 175.0° |
