Q03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P | doub | 1.48Å | 1.59Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C6 | C1 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.48Å | |
| O2 | P | sing | 1.61Å | 1.48Å | |
| P | O | sing | 1.61Å | 1.63Å | |
| P | C | sing | 1.82Å | 1.83Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C | N | sing | 1.47Å | 1.44Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P | O2 | 115.8° | 109.5° |
| O1 | P | O | 108.6° | 109.5° |
| O1 | P | C | 111.6° | 109.5° |
| C6 | C5 | C4 | 116.2° | 109.5° |
| C5 | C6 | C1 | 110.6° | 109.5° |
| C5 | C6 | H8 | 109.2° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C6 | C5 | H10 | 107.8° | 109.5° |
| C6 | C5 | H11 | 107.8° | 109.5° |
| C5 | C4 | C3 | 117.9° | 109.5° |
| C4 | C5 | H10 | 107.8° | 109.4° |
| C4 | C5 | H11 | 107.8° | 109.4° |
| C5 | C4 | H12 | 107.3° | 109.5° |
| C5 | C4 | H13 | 107.3° | 109.5° |
| C6 | C1 | C | 112.4° | 109.4° |
| C6 | C1 | C2 | 112.1° | 109.5° |
| C6 | C1 | H7 | 104.3° | 109.5° |
| C1 | C6 | H8 | 109.2° | 109.5° |
| C1 | C6 | H9 | 109.2° | 109.5° |
| C4 | C3 | C2 | 106.2° | 109.4° |
| C3 | C4 | H12 | 107.3° | 109.5° |
| C3 | C4 | H13 | 107.3° | 109.4° |
| C4 | C3 | H14 | 110.3° | 109.5° |
| C4 | C3 | H15 | 110.3° | 109.5° |
| O2 | P | O | 109.6° | 109.5° |
| O2 | P | C | 108.4° | 109.5° |
| P | O2 | H1 | 109.5° | 114.0° |
| O | P | C | 101.9° | 109.4° |
| P | O | H2 | 109.5° | 114.0° |
| P | C | C1 | 113.9° | 109.4° |
| P | C | N | 108.6° | 109.5° |
| P | C | H3 | 103.3° | 109.5° |
| C | C1 | C2 | 117.4° | 109.5° |
| C1 | C | N | 117.1° | 109.5° |
| C1 | C | H3 | 105.7° | 109.5° |
| C | C1 | H7 | 104.0° | 109.5° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C2 | C1 | H7 | 105.1° | 109.5° |
| C1 | C2 | H16 | 109.3° | 109.4° |
| C1 | C2 | H17 | 109.3° | 109.5° |
| C2 | C3 | H14 | 110.3° | 109.5° |
| C2 | C3 | H15 | 110.3° | 109.5° |
| C3 | C2 | H16 | 109.4° | 109.5° |
| C3 | C2 | H17 | 109.4° | 109.5° |
| N | C | H3 | 106.9° | 109.5° |
| C | N | H4 | 109.5° | 111.0° |
| C | N | H5 | 109.5° | 111.0° |
| H4 | N | H5 | 109.4° | 111.0° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.4° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P | O2 | O | 123.2° | 120.0° |
| O1 | P | O2 | C | 126.3° | 120.0° |
| O1 | P | O | C | 117.9° | 120.0° |
| O1 | P | C | C1 | 57.2° | 55.0° |
| O1 | P | C | N | 75.4° | 64.9° |
| O1 | P | O2 | H1 | 0.0° | 60.0° |
| O1 | P | O | H2 | 0.0° | 180.0° |
| O1 | P | C | H3 | 171.4° | 175.0° |
| C6 | C5 | C4 | H10 | 121.0° | 120.0° |
| C6 | C5 | C4 | H11 | 121.0° | 120.0° |
| C5 | C6 | C1 | H8 | 120.2° | 120.0° |
| C5 | C6 | C1 | H9 | 120.1° | 120.0° |
| C6 | C5 | C4 | C3 | 36.3° | 60.0° |
| C5 | C6 | C1 | C | 174.5° | 180.0° |
| C5 | C6 | C1 | C2 | 50.7° | 60.0° |
| C5 | C6 | C1 | H7 | 62.4° | 60.0° |
| C5 | C6 | H8 | H9 | 119.5° | 120.0° |
| C6 | C5 | H10 | H11 | 117.0° | 120.1° |
| C6 | C5 | C4 | H12 | 84.9° | 60.0° |
| C6 | C5 | C4 | H13 | 157.5° | 179.9° |
| C4 | C5 | C6 | C1 | 34.2° | 60.0° |
| C5 | C4 | C3 | H12 | 121.2° | 120.0° |
| C5 | C4 | C3 | H13 | 121.2° | 120.0° |
| C5 | C4 | C3 | C2 | 48.1° | 60.0° |
| C4 | C5 | C6 | H8 | 154.4° | 60.0° |
| C4 | C5 | C6 | H9 | 86.0° | 180.0° |
| C4 | C5 | H10 | H11 | 116.9° | 119.9° |
| C5 | C4 | H12 | H13 | 116.2° | 120.1° |
| C5 | C4 | C3 | H14 | 167.6° | 180.0° |
| C5 | C4 | C3 | H15 | 71.4° | 60.0° |
| C6 | C1 | C | P | 94.9° | 175.0° |
| C6 | C1 | C | C2 | 132.2° | 120.0° |
| C6 | C1 | C | H7 | 112.3° | 120.0° |
| C6 | C1 | C2 | H7 | 112.7° | 120.0° |
| C6 | C1 | C2 | C3 | 67.9° | 60.0° |
| C6 | C1 | C | N | 33.4° | 55.0° |
| C6 | C1 | C | H3 | 152.4° | 65.0° |
| C1 | C6 | H8 | H9 | 119.5° | 120.0° |
| C1 | C6 | C5 | H10 | 155.2° | 180.0° |
| C1 | C6 | C5 | H11 | 86.8° | 60.0° |
| C6 | C1 | C2 | H16 | 172.0° | 180.0° |
| C6 | C1 | C2 | H17 | 52.3° | 60.0° |
| C4 | C3 | C2 | C1 | 63.4° | 60.0° |
| C4 | C3 | C2 | H14 | 119.5° | 120.0° |
| C4 | C3 | C2 | H15 | 119.5° | 120.0° |
| C3 | C4 | C5 | H10 | 157.3° | 180.0° |
| C3 | C4 | C5 | H11 | 84.7° | 60.0° |
| C3 | C4 | H12 | H13 | 116.2° | 120.0° |
| C4 | C3 | H14 | H15 | 121.5° | 120.0° |
| C4 | C3 | C2 | H16 | 176.5° | 180.0° |
| C4 | C3 | C2 | H17 | 56.7° | 60.0° |
| O2 | P | O | C | 114.7° | 120.0° |
| O2 | P | C | C1 | 71.6° | 65.0° |
| O2 | P | C | N | 155.9° | 175.0° |
| O2 | P | O | H2 | 127.4° | 60.0° |
| O2 | P | C | H3 | 42.6° | 55.0° |
| O | P | C | C1 | 172.8° | 175.0° |
| O | P | C | N | 40.3° | 55.0° |
| O | P | O2 | H1 | 123.2° | 60.0° |
| O | P | C | H3 | 73.0° | 65.0° |
| P | C | C1 | N | 128.3° | 120.0° |
| P | C | C1 | H3 | 112.7° | 120.0° |
| P | C | C1 | C2 | 132.9° | 65.0° |
| P | C | N | H3 | 110.9° | 120.1° |
| C | P | O2 | H1 | 126.3° | 179.9° |
| C | P | O | H2 | 117.9° | 60.0° |
| P | C | N | H4 | 180.0° | 59.9° |
| P | C | N | H5 | 60.0° | 176.1° |
| P | C | C1 | H7 | 17.4° | 55.0° |
| C | C1 | C2 | H7 | 115.0° | 120.1° |
| C | C1 | C2 | C3 | 159.8° | 180.0° |
| C1 | C | N | H3 | 118.3° | 120.0° |
| C1 | C | N | H4 | 49.2° | 60.0° |
| C1 | C | N | H5 | 169.2° | 64.0° |
| C | C1 | C6 | H8 | 54.3° | 60.0° |
| C | C1 | C6 | H9 | 65.4° | 60.0° |
| C | C1 | C2 | H16 | 39.7° | 60.0° |
| C | C1 | C2 | H17 | 80.1° | 59.9° |
| C1 | C2 | C3 | H16 | 120.1° | 120.0° |
| C1 | C2 | C3 | H17 | 120.1° | 120.0° |
| C2 | C1 | C | N | 98.8° | 175.0° |
| C2 | C1 | C | H3 | 20.2° | 55.0° |
| C2 | C1 | C6 | H8 | 170.9° | 60.0° |
| C2 | C1 | C6 | H9 | 69.4° | 180.0° |
| C1 | C2 | C3 | H14 | 177.1° | 180.0° |
| C1 | C2 | C3 | H15 | 56.1° | 60.0° |
| C1 | C2 | H16 | H17 | 119.7° | 120.0° |
| C3 | C2 | C1 | H7 | 44.8° | 60.0° |
| C2 | C3 | C4 | H12 | 73.1° | 60.0° |
| C2 | C3 | C4 | H13 | 169.3° | 179.9° |
| C2 | C3 | H14 | H15 | 121.5° | 120.0° |
| C3 | C2 | H16 | H17 | 119.8° | 120.0° |
| C | N | H4 | H5 | 120.0° | 124.0° |
| N | C | C1 | H7 | 145.7° | 65.0° |
| H3 | C | N | H4 | 69.1° | 180.0° |
| H3 | C | N | H5 | 50.8° | 56.0° |
| H3 | C | C1 | H7 | 95.3° | 175.0° |
| H7 | C1 | C6 | H8 | 57.8° | 180.0° |
| H7 | C1 | C6 | H9 | 177.4° | 60.0° |
| H7 | C1 | C2 | H16 | 75.3° | 60.0° |
| H7 | C1 | C2 | H17 | 164.9° | 180.0° |
| H8 | C6 | C5 | H10 | 84.6° | 60.0° |
| H8 | C6 | C5 | H11 | 33.4° | 180.0° |
| H9 | C6 | C5 | H10 | 35.0° | 60.0° |
| H9 | C6 | C5 | H11 | 153.1° | 60.0° |
| H10 | C5 | C4 | H12 | 36.1° | 60.0° |
| H10 | C5 | C4 | H13 | 81.5° | 60.0° |
| H11 | C5 | C4 | H12 | 154.1° | 180.0° |
| H11 | C5 | C4 | H13 | 36.5° | 59.9° |
| H12 | C4 | C3 | H14 | 46.3° | 60.0° |
| H12 | C4 | C3 | H15 | 167.3° | 180.0° |
| H13 | C4 | C3 | H14 | 71.3° | 60.0° |
| H13 | C4 | C3 | H15 | 49.8° | 60.0° |
| H14 | C3 | C2 | H16 | 57.0° | 60.0° |
| H14 | C3 | C2 | H17 | 62.8° | 60.0° |
| H15 | C3 | C2 | H16 | 64.0° | 60.0° |
| H15 | C3 | C2 | H17 | 176.2° | 180.0° |
