9QJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1F | CF | doub | 1.21Å | 1.25Å | |
| O1P | P | doub | 1.48Å | 1.51Å | |
| O2P | P | sing | 1.61Å | 1.51Å | |
| O3P | P | sing | 1.61Å | 1.52Å | |
| P | O4P | sing | 1.61Å | 1.62Å | |
| CF | O2F | sing | 1.34Å | 1.25Å | |
| CF | CAF | sing | 1.51Å | 1.52Å | |
| CEF | CDF | sing | 1.52Å | 1.51Å | |
| CEF | CAF | sing | 1.55Å | 1.54Å | |
| NF | CDF | doub | 1.28Å | 1.26Å | |
| CDF | CGF | sing | 1.51Å | 1.49Å | |
| CAF | CBF | sing | 1.55Å | 1.53Å | |
| O4P | C5A | sing | 1.43Å | 1.43Å | |
| CBF | CGF | sing | 1.54Å | 1.54Å | |
| C5A | C5 | sing | 1.51Å | 1.51Å | |
| CGF | C4A | sing | 1.53Å | 1.53Å | |
| C4A | C4 | sing | 1.51Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.48Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.48Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C4A | H1 | sing | 1.09Å | 1.10Å | |
| C4A | H2 | sing | 1.09Å | 1.10Å | |
| CGF | H3 | sing | 1.09Å | 1.10Å | |
| NF | H4 | sing | 0.97Å | 1.00Å | |
| CEF | H5 | sing | 1.09Å | 1.10Å | |
| CEF | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| O2F | H8 | sing | 0.97Å | 0.95Å | |
| CBF | H9 | sing | 1.09Å | 1.10Å | |
| CBF | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C2A | H12 | sing | 1.09Å | 1.10Å | |
| C2A | H13 | sing | 1.09Å | 1.10Å | |
| C2A | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C5A | H16 | sing | 1.09Å | 1.10Å | |
| C5A | H17 | sing | 1.09Å | 1.10Å | |
| O2P | H18 | sing | 0.97Å | 0.95Å | |
| O3P | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1F | CF | O2F | 121.7° | 120.0° |
| O1F | CF | CAF | 118.3° | 120.0° |
| O1P | P | O2P | 113.3° | 109.5° |
| O1P | P | O3P | 109.9° | 109.5° |
| O1P | P | O4P | 106.7° | 109.5° |
| O2P | P | O3P | 110.2° | 109.4° |
| O2P | P | O4P | 109.2° | 109.5° |
| P | O2P | H18 | 109.5° | 114.0° |
| O3P | P | O4P | 107.3° | 109.5° |
| P | O3P | H19 | 109.5° | 114.0° |
| P | O4P | C5A | 118.5° | 123.0° |
| O2F | CF | CAF | 119.9° | 120.0° |
| CF | O2F | H8 | 109.5° | 117.0° |
| CF | CAF | CEF | 112.3° | 110.8° |
| CF | CAF | CBF | 114.3° | 110.8° |
| CF | CAF | H7 | 108.3° | 110.9° |
| CDF | CEF | CAF | 102.1° | 104.4° |
| CEF | CDF | NF | 123.8° | 126.3° |
| CEF | CDF | CGF | 113.4° | 107.3° |
| CDF | CEF | H5 | 111.3° | 110.4° |
| CDF | CEF | H6 | 111.3° | 110.5° |
| CEF | CAF | CBF | 105.7° | 102.3° |
| CAF | CEF | H5 | 111.3° | 110.4° |
| CAF | CEF | H6 | 111.3° | 110.5° |
| CEF | CAF | H7 | 108.0° | 110.8° |
| NF | CDF | CGF | 122.8° | 126.3° |
| CDF | NF | H4 | 112.0° | 120.0° |
| CDF | CGF | CBF | 102.2° | 106.9° |
| CDF | CGF | C4A | 115.3° | 110.0° |
| CDF | CGF | H3 | 107.9° | 110.0° |
| CAF | CBF | CGF | 104.9° | 103.7° |
| CBF | CAF | H7 | 108.0° | 110.9° |
| CAF | CBF | H9 | 110.6° | 110.6° |
| CAF | CBF | H10 | 110.6° | 110.5° |
| O4P | C5A | C5 | 109.7° | 109.5° |
| O4P | C5A | H16 | 109.4° | 109.5° |
| O4P | C5A | H17 | 109.4° | 109.5° |
| CBF | CGF | C4A | 116.2° | 109.9° |
| CBF | CGF | H3 | 107.4° | 110.0° |
| CGF | CBF | H9 | 110.6° | 110.6° |
| CGF | CBF | H10 | 110.6° | 110.6° |
| C5A | C5 | C4 | 121.5° | 120.4° |
| C5A | C5 | C6 | 119.0° | 120.4° |
| C5 | C5A | H16 | 109.4° | 109.5° |
| C5 | C5A | H17 | 109.4° | 109.4° |
| CGF | C4A | C4 | 103.8° | 109.4° |
| CGF | C4A | H1 | 110.9° | 109.5° |
| CGF | C4A | H2 | 110.9° | 109.5° |
| C4A | CGF | H3 | 107.4° | 110.0° |
| C4A | C4 | C5 | 124.3° | 120.8° |
| C4A | C4 | C3 | 118.6° | 120.8° |
| C4 | C4A | H1 | 110.9° | 109.5° |
| C4 | C4A | H2 | 110.9° | 109.5° |
| C4 | C5 | C6 | 119.5° | 119.2° |
| C5 | C4 | C3 | 117.1° | 118.4° |
| C5 | C6 | N1 | 122.3° | 120.9° |
| C5 | C6 | H15 | 118.9° | 119.6° |
| C4 | C3 | O3 | 121.2° | 120.5° |
| C4 | C3 | C2 | 117.6° | 119.0° |
| C6 | N1 | C2 | 123.5° | 121.8° |
| N1 | C6 | H15 | 118.8° | 119.5° |
| O3 | C3 | C2 | 121.2° | 120.5° |
| C3 | O3 | H11 | 109.5° | 114.0° |
| C3 | C2 | N1 | 120.1° | 120.7° |
| C3 | C2 | C2A | 119.2° | 119.7° |
| N1 | C2 | C2A | 120.8° | 119.6° |
| C2 | C2A | H12 | 109.5° | 109.5° |
| C2 | C2A | H13 | 109.5° | 109.5° |
| C2 | C2A | H14 | 109.4° | 109.5° |
| H1 | C4A | H2 | 109.4° | 109.4° |
| H5 | CEF | H6 | 109.5° | 110.5° |
| H9 | CBF | H10 | 109.5° | 110.6° |
| H12 | C2A | H13 | 109.5° | 109.4° |
| H12 | C2A | H14 | 109.5° | 109.4° |
| H13 | C2A | H14 | 109.5° | 109.4° |
| H16 | C5A | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1F | CF | O2F | CAF | 178.0° | 180.0° |
| O1F | CF | CAF | CEF | 16.0° | 118.5° |
| O1F | CF | CAF | CBF | 136.4° | 5.6° |
| O1F | CF | CAF | H7 | 103.2° | 117.9° |
| O1F | CF | O2F | H8 | 0.0° | 0.0° |
| O1P | P | O2P | O3P | 123.6° | 120.0° |
| O1P | P | O2P | O4P | 118.8° | 120.0° |
| O1P | P | O3P | O4P | 115.7° | 120.0° |
| O1P | P | O4P | C5A | 70.2° | 55.0° |
| O1P | P | O2P | H18 | 0.0° | 180.0° |
| O1P | P | O3P | H19 | 0.0° | 60.0° |
| O2P | P | O3P | O4P | 118.8° | 120.0° |
| O2P | P | O4P | C5A | 52.7° | 65.1° |
| O2P | P | O3P | H19 | 125.6° | 60.0° |
| O3P | P | O4P | C5A | 172.1° | 175.0° |
| O3P | P | O2P | H18 | 123.6° | 60.0° |
| P | O4P | C5A | C5 | 159.9° | 180.0° |
| P | O4P | C5A | H16 | 39.8° | 59.9° |
| P | O4P | C5A | H17 | 80.1° | 60.1° |
| O4P | P | O2P | H18 | 118.8° | 59.9° |
| O4P | P | O3P | H19 | 115.7° | 180.0° |
| O2F | CF | CAF | CEF | 166.0° | 61.5° |
| O2F | CF | CAF | CBF | 45.6° | 174.4° |
| O2F | CF | CAF | H7 | 74.9° | 62.1° |
| CF | CAF | CEF | CDF | 150.0° | 155.8° |
| CF | CAF | CEF | CBF | 125.3° | 118.2° |
| CF | CAF | CEF | H7 | 119.3° | 123.6° |
| CF | CAF | CBF | H7 | 120.6° | 123.6° |
| CF | CAF | CBF | CGF | 159.1° | 155.3° |
| CF | CAF | CEF | H5 | 91.3° | 85.5° |
| CF | CAF | CEF | H6 | 31.2° | 37.0° |
| CAF | CF | O2F | H8 | 178.0° | 180.0° |
| CF | CAF | CBF | H9 | 81.7° | 36.7° |
| CF | CAF | CBF | H10 | 39.8° | 86.1° |
| CDF | CEF | CAF | H5 | 118.8° | 118.7° |
| CDF | CEF | CAF | H6 | 118.8° | 118.8° |
| CEF | CDF | NF | CGF | 178.4° | 180.0° |
| CDF | CEF | CAF | CBF | 24.6° | 37.7° |
| CEF | CDF | CGF | CBF | 15.2° | 0.4° |
| CEF | CDF | CGF | C4A | 142.2° | 119.0° |
| CEF | CDF | CGF | H3 | 97.8° | 119.7° |
| CEF | CDF | NF | H4 | 178.4° | 180.0° |
| CDF | CEF | H5 | H6 | 123.4° | 122.5° |
| CDF | CEF | CAF | H7 | 90.7° | 80.6° |
| CAF | CEF | CDF | NF | 172.8° | 156.2° |
| CAF | CEF | CDF | CGF | 5.8° | 23.8° |
| CEF | CAF | CBF | H7 | 115.3° | 118.2° |
| CEF | CAF | CBF | CGF | 35.0° | 37.1° |
| CAF | CEF | H5 | H6 | 123.4° | 122.5° |
| CEF | CAF | CBF | H9 | 154.3° | 81.5° |
| CEF | CAF | CBF | H10 | 84.3° | 155.7° |
| NF | CDF | CGF | CBF | 166.3° | 179.6° |
| NF | CDF | CGF | C4A | 39.2° | 61.0° |
| NF | CDF | CGF | H3 | 80.7° | 60.3° |
| NF | CDF | CEF | H5 | 54.0° | 37.5° |
| NF | CDF | CEF | H6 | 68.5° | 85.0° |
| CDF | CGF | CBF | CAF | 30.0° | 23.1° |
| CDF | CGF | CBF | C4A | 126.4° | 119.3° |
| CDF | CGF | CBF | H3 | 113.4° | 119.4° |
| CDF | CGF | C4A | H3 | 120.2° | 121.3° |
| CDF | CGF | C4A | C4 | 177.9° | 64.2° |
| CDF | CGF | C4A | H1 | 63.0° | 175.8° |
| CDF | CGF | C4A | H2 | 58.8° | 55.8° |
| CGF | CDF | NF | H4 | 0.0° | 0.0° |
| CGF | CDF | CEF | H5 | 124.6° | 142.5° |
| CGF | CDF | CEF | H6 | 113.0° | 95.0° |
| CDF | CGF | CBF | H9 | 149.3° | 95.5° |
| CDF | CGF | CBF | H10 | 89.3° | 141.7° |
| CAF | CBF | CGF | H9 | 119.3° | 118.6° |
| CAF | CBF | CGF | H10 | 119.2° | 118.5° |
| CAF | CBF | CGF | C4A | 156.4° | 142.5° |
| CAF | CBF | CGF | H3 | 83.4° | 96.2° |
| CBF | CAF | CEF | H5 | 143.4° | 156.4° |
| CBF | CAF | CEF | H6 | 94.2° | 81.1° |
| CAF | CBF | H9 | H10 | 122.1° | 122.8° |
| O4P | C5A | C5 | H16 | 120.0° | 120.1° |
| O4P | C5A | C5 | H17 | 120.0° | 120.0° |
| O4P | C5A | C5 | C4 | 68.0° | 174.6° |
| O4P | C5A | C5 | C6 | 110.4° | 5.1° |
| O4P | C5A | H16 | H17 | 119.9° | 120.0° |
| CBF | CGF | C4A | H3 | 120.2° | 121.3° |
| CBF | CGF | C4A | C4 | 62.5° | 178.4° |
| CBF | CGF | C4A | H1 | 56.6° | 58.4° |
| CBF | CGF | C4A | H2 | 178.4° | 61.6° |
| CGF | CBF | CAF | H7 | 80.3° | 81.1° |
| CGF | CBF | H9 | H10 | 122.2° | 122.9° |
| C5A | C5 | C4 | C4A | 1.7° | 0.0° |
| C5A | C5 | C4 | C6 | 178.4° | 179.7° |
| C5A | C5 | C4 | C3 | 179.7° | 179.7° |
| C5A | C5 | C6 | N1 | 179.5° | 179.7° |
| C5A | C5 | C6 | H15 | 0.5° | 0.0° |
| C5 | C5A | H16 | H17 | 119.9° | 119.9° |
| CGF | C4A | C4 | H1 | 119.1° | 120.0° |
| CGF | C4A | C4 | H2 | 119.1° | 120.0° |
| CGF | C4A | C4 | C5 | 111.0° | 82.6° |
| CGF | C4A | C4 | C3 | 66.9° | 97.1° |
| CGF | C4A | H1 | H2 | 122.6° | 120.0° |
| C4A | CGF | CBF | H9 | 84.3° | 23.9° |
| C4A | CGF | CBF | H10 | 37.2° | 99.0° |
| C4A | C4 | C5 | C3 | 178.0° | 179.7° |
| C4A | C4 | C5 | C6 | 179.9° | 179.7° |
| C4A | C4 | C3 | O3 | 1.6° | 0.0° |
| C4A | C4 | C3 | C2 | 179.1° | 180.0° |
| C4 | C4A | H1 | H2 | 122.7° | 120.0° |
| C4 | C4A | CGF | H3 | 57.7° | 57.1° |
| C4 | C5 | C6 | N1 | 2.1° | 0.6° |
| C5 | C4 | C3 | O3 | 179.7° | 179.7° |
| C5 | C4 | C3 | C2 | 1.0° | 0.3° |
| C5 | C4 | C4A | H1 | 8.1° | 37.4° |
| C5 | C4 | C4A | H2 | 129.9° | 157.4° |
| C4 | C5 | C6 | H15 | 177.9° | 179.7° |
| C4 | C5 | C5A | H16 | 52.0° | 65.4° |
| C4 | C5 | C5A | H17 | 172.0° | 54.5° |
| C6 | C5 | C4 | C3 | 1.9° | 0.6° |
| C5 | C6 | N1 | H15 | 180.0° | 179.7° |
| C5 | C6 | N1 | C2 | 1.2° | 0.3° |
| C6 | C5 | C5A | H16 | 129.6° | 114.9° |
| C6 | C5 | C5A | H17 | 9.7° | 125.1° |
| C4 | C3 | O3 | C2 | 179.2° | 180.0° |
| C4 | C3 | C2 | N1 | 0.2° | 0.0° |
| C4 | C3 | C2 | C2A | 179.3° | 180.0° |
| C3 | C4 | C4A | H1 | 174.0° | 142.9° |
| C3 | C4 | C4A | H2 | 52.2° | 22.9° |
| C4 | C3 | O3 | H11 | 180.0° | 95.5° |
| C6 | N1 | C2 | C3 | 0.2° | 0.0° |
| C6 | N1 | C2 | C2A | 179.2° | 180.0° |
| O3 | C3 | C2 | N1 | 179.4° | 179.9° |
| O3 | C3 | C2 | C2A | 0.1° | 0.0° |
| C3 | C2 | N1 | C2A | 179.5° | 180.0° |
| C2 | C3 | O3 | H11 | 0.7° | 84.5° |
| C3 | C2 | C2A | H12 | 179.5° | 90.0° |
| C3 | C2 | C2A | H13 | 59.5° | 150.0° |
| C3 | C2 | C2A | H14 | 60.5° | 30.0° |
| N1 | C2 | C2A | H12 | 0.0° | 90.0° |
| N1 | C2 | C2A | H13 | 120.0° | 30.0° |
| N1 | C2 | C2A | H14 | 120.0° | 150.1° |
| C2 | N1 | C6 | H15 | 178.8° | 179.9° |
| C2 | C2A | H12 | H13 | 120.0° | 120.1° |
| C2 | C2A | H12 | H14 | 120.0° | 120.0° |
| C2 | C2A | H13 | H14 | 120.0° | 120.1° |
| H1 | C4A | CGF | H3 | 176.8° | 62.9° |
| H2 | C4A | CGF | H3 | 61.4° | 177.1° |
| H3 | CGF | CBF | H9 | 35.9° | 145.1° |
| H3 | CGF | CBF | H10 | 157.4° | 22.3° |
| H5 | CEF | CAF | H7 | 28.0° | 38.1° |
| H6 | CEF | CAF | H7 | 150.5° | 160.6° |
| H7 | CAF | CBF | H9 | 38.9° | 160.3° |
| H7 | CAF | CBF | H10 | 160.4° | 37.4° |
| H12 | C2A | H13 | H14 | 120.0° | 119.9° |
