DFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C11 | sing | 1.49Å | 1.45Å | |
| C1 | F66 | sing | 1.36Å | 1.50Å | |
| C1 | F67 | sing | 1.36Å | 1.49Å | |
| C1 | P68 | sing | 1.77Å | 1.84Å | |
| O6 | P68 | sing | 1.62Å | 1.68Å | |
| O6 | HO6 | sing | 0.98Å | 0.95Å | |
| O7 | P68 | sing | 1.62Å | 1.73Å | |
| O7 | HO7 | sing | 0.98Å | 0.95Å | |
| O9 | P68 | doub | 1.50Å | 1.74Å | |
| C11 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.47Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.46Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.39Å | 1.46Å | Aromatic |
| C14 | C21 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.40Å | 1.47Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H211 | sing | 1.10Å | 1.11Å | |
| C21 | H212 | sing | 1.10Å | 1.11Å | |
| C22 | C25 | sing | 1.52Å | 1.53Å | |
| C22 | N45 | sing | 1.45Å | 1.48Å | |
| C22 | H22 | sing | 1.10Å | 1.12Å | |
| C25 | O26 | doub | 1.23Å | 1.23Å | |
| C25 | N27 | sing | 1.38Å | 1.33Å | |
| N27 | H271 | sing | 1.01Å | 1.02Å | |
| N27 | H272 | sing | 1.02Å | 1.02Å | |
| N45 | C47 | sing | 1.39Å | 1.33Å | |
| N45 | H45 | sing | 1.02Å | 1.02Å | |
| C47 | C48 | sing | 1.52Å | 1.51Å | |
| C47 | O49 | doub | 1.23Å | 1.22Å | |
| C48 | N51 | sing | 1.44Å | 1.47Å | |
| C48 | C4 | sing | 1.53Å | 1.53Å | |
| C48 | H48 | sing | 1.10Å | 1.11Å | |
| N51 | C67 | sing | 1.38Å | 1.33Å | |
| N51 | H51 | sing | 1.02Å | 1.02Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | H4C1 | sing | 1.10Å | 1.12Å | |
| C4 | H4C2 | sing | 1.10Å | 1.12Å | |
| C5 | C30 | sing | 1.39Å | 1.46Å | Aromatic |
| C5 | C34 | doub | 1.39Å | 1.46Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.46Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | C6 | sing | 1.40Å | 1.46Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C6 | C33 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.39Å | 1.47Å | Aromatic |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C67 | O70 | doub | 1.23Å | 1.24Å | |
| C67 | C71 | sing | 1.49Å | 1.51Å | |
| C71 | H711 | sing | 1.10Å | 1.12Å | |
| C71 | H712 | sing | 1.10Å | 1.12Å | |
| C71 | H713 | sing | 1.10Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C1 | F66 | 112.4° | 114.5° |
| C11 | C1 | F67 | 107.8° | 114.8° |
| C11 | C1 | P68 | 116.5° | 118.6° |
| C1 | C11 | C12 | 116.4° | 120.0° |
| C1 | C11 | C16 | 120.6° | 120.0° |
| F66 | C1 | F67 | 101.2° | 106.5° |
| F66 | C1 | P68 | 108.8° | 99.9° |
| F67 | C1 | P68 | 109.0° | 100.6° |
| C1 | P68 | O6 | 111.3° | 104.2° |
| C1 | P68 | O7 | 108.7° | 103.9° |
| C1 | P68 | O9 | 108.6° | 114.7° |
| P68 | O6 | HO6 | 109.5° | 118.9° |
| O6 | P68 | O7 | 109.4° | 103.1° |
| O6 | P68 | O9 | 107.7° | 114.7° |
| P68 | O7 | HO7 | 109.5° | 119.0° |
| O7 | P68 | O9 | 111.2° | 114.8° |
| C12 | C11 | C16 | 123.0° | 120.0° |
| C11 | C12 | C13 | 117.2° | 120.0° |
| C11 | C12 | H12 | 121.4° | 120.5° |
| C11 | C16 | C15 | 120.4° | 120.0° |
| C11 | C16 | H16 | 119.8° | 120.5° |
| C13 | C12 | H12 | 121.4° | 119.5° |
| C12 | C13 | C14 | 119.6° | 119.4° |
| C12 | C13 | H13 | 120.2° | 119.5° |
| C14 | C13 | H13 | 120.2° | 121.1° |
| C13 | C14 | C15 | 124.1° | 121.3° |
| C13 | C14 | C21 | 120.5° | 119.4° |
| C15 | C14 | C21 | 115.5° | 119.4° |
| C14 | C15 | C16 | 115.7° | 119.4° |
| C14 | C15 | H15 | 122.2° | 121.1° |
| C14 | C21 | C22 | 113.5° | 112.8° |
| C14 | C21 | H211 | 110.7° | 109.6° |
| C14 | C21 | H212 | 110.8° | 108.2° |
| C16 | C15 | H15 | 122.2° | 119.5° |
| C15 | C16 | H16 | 119.8° | 119.5° |
| C22 | C21 | H211 | 110.8° | 110.3° |
| C22 | C21 | H212 | 110.7° | 110.5° |
| C21 | C22 | C25 | 111.1° | 110.4° |
| C21 | C22 | N45 | 107.9° | 112.2° |
| C21 | C22 | H22 | 108.8° | 111.2° |
| H211 | C21 | H212 | 99.5° | 105.2° |
| C25 | C22 | N45 | 111.4° | 107.1° |
| C25 | C22 | H22 | 108.8° | 109.0° |
| C22 | C25 | O26 | 121.5° | 123.8° |
| C22 | C25 | N27 | 118.1° | 112.8° |
| N45 | C22 | H22 | 108.8° | 106.7° |
| C22 | N45 | C47 | 118.9° | 123.3° |
| C22 | N45 | H45 | 120.5° | 118.3° |
| O26 | C25 | N27 | 120.3° | 123.4° |
| C25 | N27 | H271 | 118.1° | 118.8° |
| C25 | N27 | H272 | 120.4° | 122.4° |
| H271 | N27 | H272 | 121.5° | 118.8° |
| C47 | N45 | H45 | 120.5° | 118.4° |
| N45 | C47 | C48 | 117.9° | 112.0° |
| N45 | C47 | O49 | 120.7° | 125.0° |
| C48 | C47 | O49 | 121.4° | 123.0° |
| C47 | C48 | N51 | 107.7° | 107.2° |
| C47 | C48 | C4 | 110.9° | 110.3° |
| C47 | C48 | H48 | 110.0° | 109.1° |
| N51 | C48 | C4 | 108.0° | 112.2° |
| N51 | C48 | H48 | 110.1° | 106.5° |
| C48 | N51 | C67 | 119.6° | 123.3° |
| C48 | N51 | H51 | 120.2° | 118.3° |
| C4 | C48 | H48 | 110.1° | 111.2° |
| C48 | C4 | C5 | 113.3° | 112.8° |
| C48 | C4 | H4C1 | 110.8° | 110.2° |
| C48 | C4 | H4C2 | 110.8° | 110.4° |
| C67 | N51 | H51 | 120.2° | 118.4° |
| N51 | C67 | O70 | 120.6° | 126.3° |
| N51 | C67 | C71 | 119.2° | 114.2° |
| C5 | C4 | H4C1 | 110.8° | 109.6° |
| C5 | C4 | H4C2 | 110.8° | 108.2° |
| C4 | C5 | C30 | 119.6° | 119.3° |
| C4 | C5 | C34 | 116.9° | 119.4° |
| H4C1 | C4 | H4C2 | 99.5° | 105.2° |
| C30 | C5 | C34 | 123.4° | 121.3° |
| C5 | C30 | C31 | 119.5° | 119.4° |
| C5 | C30 | H30 | 120.2° | 121.1° |
| C5 | C34 | C33 | 117.4° | 119.4° |
| C5 | C34 | H34 | 121.3° | 121.1° |
| C31 | C30 | H30 | 120.3° | 119.5° |
| C30 | C31 | C6 | 117.1° | 120.0° |
| C30 | C31 | H31 | 121.4° | 120.0° |
| C6 | C31 | H31 | 121.5° | 120.0° |
| C31 | C6 | C33 | 123.7° | 120.0° |
| C31 | C6 | H6 | 118.1° | 120.0° |
| C33 | C6 | H6 | 118.2° | 120.0° |
| C6 | C33 | C34 | 118.9° | 120.0° |
| C6 | C33 | H33 | 120.6° | 120.0° |
| C34 | C33 | H33 | 120.6° | 120.0° |
| C33 | C34 | H34 | 121.3° | 119.5° |
| O70 | C67 | C71 | 120.3° | 119.5° |
| C67 | C71 | H711 | 119.2° | 112.4° |
| C67 | C71 | H712 | 108.8° | 112.4° |
| C67 | C71 | H713 | 108.7° | 115.3° |
| H711 | C71 | H712 | 108.7° | 105.4° |
| H711 | C71 | H713 | 108.8° | 105.2° |
| H712 | C71 | H713 | 101.3° | 105.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C1 | F66 | F67 | 114.8° | 128.0° |
| C11 | C1 | F66 | P68 | 130.5° | 127.8° |
| C11 | C1 | F67 | P68 | 127.3° | 128.5° |
| C11 | C1 | P68 | O6 | 69.3° | 173.7° |
| C11 | C1 | P68 | O7 | 51.2° | 66.1° |
| C11 | C1 | P68 | O9 | 172.3° | 60.0° |
| C1 | C11 | C12 | C16 | 179.0° | 180.0° |
| C1 | C11 | C12 | C13 | 177.3° | 180.0° |
| C1 | C11 | C12 | H12 | 2.7° | 0.0° |
| C1 | C11 | C16 | C15 | 177.3° | 180.0° |
| C1 | C11 | C16 | H16 | 2.7° | 0.0° |
| F66 | C1 | F67 | P68 | 114.6° | 103.7° |
| F66 | C1 | P68 | O6 | 59.0° | 61.3° |
| F66 | C1 | P68 | O7 | 179.5° | 168.9° |
| F66 | C1 | P68 | O9 | 59.5° | 65.0° |
| F66 | C1 | C11 | C12 | 33.5° | 150.0° |
| F66 | C1 | C11 | C16 | 147.4° | 30.0° |
| F67 | C1 | P68 | O6 | 168.5° | 47.7° |
| F67 | C1 | P68 | O7 | 71.0° | 59.9° |
| F67 | C1 | P68 | O9 | 50.1° | 174.0° |
| F67 | C1 | C11 | C12 | 144.2° | 26.4° |
| F67 | C1 | C11 | C16 | 36.7° | 153.6° |
| C1 | P68 | O6 | O7 | 120.1° | 108.2° |
| C1 | P68 | O6 | O9 | 119.0° | 126.3° |
| C1 | P68 | O6 | HO6 | 176.4° | 177.3° |
| C1 | P68 | O7 | O9 | 119.5° | 126.0° |
| C1 | P68 | O7 | HO7 | 148.4° | 177.0° |
| P68 | C1 | C11 | C12 | 93.0° | 92.5° |
| P68 | C1 | C11 | C16 | 86.1° | 87.5° |
| O6 | P68 | O7 | O9 | 118.8° | 125.5° |
| O6 | P68 | O7 | HO7 | 89.9° | 74.5° |
| HO6 | O6 | P68 | O7 | 63.5° | 74.4° |
| HO6 | O6 | P68 | O9 | 57.5° | 51.1° |
| HO7 | O7 | P68 | O9 | 28.9° | 51.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C11 | C12 | C13 | H13 | 179.4° | 179.9° |
| C12 | C11 | C16 | C15 | 1.7° | 0.0° |
| C12 | C11 | C16 | H16 | 178.3° | 180.0° |
| C16 | C11 | C12 | C13 | 1.7° | 0.0° |
| C16 | C11 | C12 | H12 | 178.3° | 180.0° |
| C11 | C16 | C15 | C14 | 0.5° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H15 | 179.5° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | C21 | 179.4° | 180.0° |
| H12 | C12 | C13 | C14 | 179.3° | 180.0° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| C13 | C14 | C15 | C21 | 179.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C13 | C14 | C21 | C22 | 57.9° | 90.0° |
| C13 | C14 | C21 | H211 | 67.4° | 33.3° |
| C13 | C14 | C21 | H212 | 176.9° | 147.5° |
| H13 | C13 | C14 | C15 | 179.5° | 180.0° |
| H13 | C13 | C14 | C21 | 0.6° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C14 | C21 | C22 | 121.2° | 90.0° |
| C15 | C14 | C21 | H211 | 113.5° | 146.7° |
| C15 | C14 | C21 | H212 | 4.1° | 32.5° |
| C21 | C14 | C15 | C16 | 179.5° | 180.0° |
| C21 | C14 | C15 | H15 | 0.5° | 0.0° |
| C14 | C21 | C22 | H211 | 125.3° | 122.9° |
| C14 | C21 | C22 | H212 | 125.3° | 121.2° |
| C14 | C21 | H211 | H212 | 116.6° | 116.2° |
| C14 | C21 | C22 | C25 | 60.4° | 161.2° |
| C14 | C21 | C22 | N45 | 177.2° | 79.4° |
| C14 | C21 | C22 | H22 | 59.4° | 40.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| C22 | C21 | H211 | H212 | 116.6° | 119.1° |
| C21 | C22 | C25 | N45 | 120.3° | 122.4° |
| C21 | C22 | C25 | H22 | 119.7° | 122.4° |
| C21 | C22 | N45 | H22 | 117.9° | 122.0° |
| C21 | C22 | C25 | O26 | 106.5° | 87.5° |
| C21 | C22 | C25 | N27 | 71.9° | 94.8° |
| C21 | C22 | N45 | C47 | 147.0° | 122.1° |
| C21 | C22 | N45 | H45 | 33.0° | 58.0° |
| H211 | C21 | C22 | C25 | 174.3° | 38.3° |
| H211 | C21 | C22 | N45 | 51.9° | 157.7° |
| H211 | C21 | C22 | H22 | 65.9° | 82.9° |
| H212 | C21 | C22 | C25 | 64.9° | 77.6° |
| H212 | C21 | C22 | N45 | 57.5° | 41.8° |
| H212 | C21 | C22 | H22 | 175.4° | 161.2° |
| C25 | C22 | N45 | H22 | 119.9° | 116.7° |
| C22 | C25 | O26 | N27 | 178.4° | 177.5° |
| C22 | C25 | N27 | H271 | 180.0° | 178.7° |
| C22 | C25 | N27 | H272 | 1.5° | 1.1° |
| C25 | C22 | N45 | C47 | 90.7° | 116.6° |
| C25 | C22 | N45 | H45 | 89.3° | 63.3° |
| N45 | C22 | C25 | O26 | 133.1° | 34.9° |
| N45 | C22 | C25 | N27 | 48.4° | 142.8° |
| C22 | N45 | C47 | H45 | 180.0° | 179.9° |
| C22 | N45 | C47 | C48 | 175.8° | 177.7° |
| C22 | N45 | C47 | O49 | 5.0° | 0.1° |
| H22 | C22 | C25 | O26 | 13.2° | 150.0° |
| H22 | C22 | C25 | N27 | 168.3° | 27.6° |
| H22 | C22 | N45 | C47 | 29.2° | 0.1° |
| H22 | C22 | N45 | H45 | 150.8° | 180.0° |
| O26 | C25 | N27 | H271 | 1.5° | 1.0° |
| O26 | C25 | N27 | H272 | 180.0° | 178.8° |
| C25 | N27 | H271 | H272 | 178.5° | 179.8° |
| N45 | C47 | C48 | O49 | 179.2° | 177.7° |
| N45 | C47 | C48 | N51 | 129.8° | 142.7° |
| N45 | C47 | C48 | C4 | 112.2° | 94.8° |
| N45 | C47 | C48 | H48 | 9.8° | 27.7° |
| H45 | N45 | C47 | C48 | 4.2° | 2.4° |
| H45 | N45 | C47 | O49 | 175.0° | 180.0° |
| C47 | C48 | N51 | C4 | 119.9° | 121.3° |
| C47 | C48 | N51 | H48 | 120.0° | 116.8° |
| C47 | C48 | C4 | H48 | 122.0° | 121.3° |
| C47 | C48 | N51 | C67 | 109.4° | 86.7° |
| C47 | C48 | N51 | H51 | 70.6° | 93.2° |
| C47 | C48 | C4 | C5 | 57.3° | 161.3° |
| C47 | C48 | C4 | H4C1 | 68.0° | 38.3° |
| C47 | C48 | C4 | H4C2 | 177.5° | 77.5° |
| O49 | C47 | C48 | N51 | 49.4° | 35.0° |
| O49 | C47 | C48 | C4 | 68.6° | 87.5° |
| O49 | C47 | C48 | H48 | 169.4° | 150.0° |
| N51 | C48 | C4 | H48 | 120.2° | 119.2° |
| C48 | N51 | C67 | H51 | 180.0° | 179.9° |
| N51 | C48 | C4 | C5 | 175.1° | 79.2° |
| N51 | C48 | C4 | H4C1 | 49.8° | 157.8° |
| N51 | C48 | C4 | H4C2 | 59.6° | 42.0° |
| C48 | N51 | C67 | O70 | 12.1° | 0.1° |
| C48 | N51 | C67 | C71 | 169.2° | 179.9° |
| C4 | C48 | N51 | C67 | 130.8° | 152.0° |
| C4 | C48 | N51 | H51 | 49.2° | 28.1° |
| C48 | C4 | C5 | H4C1 | 125.2° | 123.3° |
| C48 | C4 | C5 | H4C2 | 125.3° | 122.5° |
| C48 | C4 | H4C1 | H4C2 | 116.7° | 119.1° |
| C48 | C4 | C5 | C30 | 67.4° | 90.0° |
| C48 | C4 | C5 | C34 | 110.6° | 90.0° |
| H48 | C48 | N51 | C67 | 10.6° | 30.1° |
| H48 | C48 | N51 | H51 | 169.4° | 150.0° |
| H48 | C48 | C4 | C5 | 64.7° | 40.0° |
| H48 | C48 | C4 | H4C1 | 170.0° | 82.9° |
| H48 | C48 | C4 | H4C2 | 60.6° | 161.3° |
| N51 | C67 | O70 | C71 | 178.6° | 180.0° |
| N51 | C67 | C71 | H711 | 180.0° | 120.7° |
| N51 | C67 | C71 | H712 | 54.7° | 120.5° |
| N51 | C67 | C71 | H713 | 54.7° | 0.1° |
| H51 | N51 | C67 | O70 | 167.9° | 180.0° |
| H51 | N51 | C67 | C71 | 10.8° | 0.0° |
| C5 | C4 | H4C1 | H4C2 | 116.7° | 116.2° |
| C4 | C5 | C30 | C34 | 177.8° | 180.0° |
| C4 | C5 | C30 | C31 | 177.1° | 180.0° |
| C4 | C5 | C30 | H30 | 2.8° | 0.1° |
| C4 | C5 | C34 | C33 | 176.9° | 180.0° |
| C4 | C5 | C34 | H34 | 3.1° | 0.0° |
| H4C1 | C4 | C5 | C30 | 167.4° | 33.3° |
| H4C1 | C4 | C5 | C34 | 14.7° | 146.8° |
| H4C2 | C4 | C5 | C30 | 57.9° | 147.5° |
| H4C2 | C4 | C5 | C34 | 124.2° | 32.5° |
| C5 | C30 | C31 | H30 | 180.0° | 179.9° |
| C5 | C30 | C31 | C6 | 0.1° | 0.0° |
| C5 | C30 | C31 | H31 | 180.0° | 180.0° |
| C30 | C5 | C34 | C33 | 1.0° | 0.0° |
| C30 | C5 | C34 | H34 | 179.0° | 179.9° |
| C34 | C5 | C30 | C31 | 0.7° | 0.0° |
| C34 | C5 | C30 | H30 | 179.3° | 180.0° |
| C5 | C34 | C33 | C6 | 0.6° | 0.0° |
| C5 | C34 | C33 | H34 | 180.0° | 180.0° |
| C5 | C34 | C33 | H33 | 179.4° | 180.0° |
| C30 | C31 | C6 | H31 | 180.0° | 180.0° |
| C30 | C31 | C6 | C33 | 0.3° | 0.0° |
| C30 | C31 | C6 | H6 | 179.8° | 180.0° |
| H30 | C30 | C31 | C6 | 180.0° | 180.0° |
| H30 | C30 | C31 | H31 | 0.0° | 0.0° |
| C31 | C6 | C33 | H6 | 180.0° | 180.0° |
| C31 | C6 | C33 | C34 | 0.0° | 0.0° |
| C31 | C6 | C33 | H33 | 180.0° | 180.0° |
| H31 | C31 | C6 | C33 | 179.7° | 180.0° |
| H31 | C31 | C6 | H6 | 0.3° | 0.0° |
| C6 | C33 | C34 | H33 | 180.0° | 179.9° |
| C6 | C33 | C34 | H34 | 179.4° | 179.9° |
| H6 | C6 | C33 | C34 | 180.0° | 180.0° |
| H6 | C6 | C33 | H33 | 0.1° | 0.0° |
| H33 | C33 | C34 | H34 | 0.6° | 0.0° |
| O70 | C67 | C71 | H711 | 1.3° | 59.3° |
| O70 | C67 | C71 | H712 | 123.9° | 59.4° |
| O70 | C67 | C71 | H713 | 126.6° | 179.9° |
| C67 | C71 | H711 | H712 | 125.3° | 122.8° |
| C67 | C71 | H711 | H713 | 125.3° | 126.3° |
| C67 | C71 | H712 | H713 | 114.4° | 126.3° |
| H711 | C71 | H712 | H713 | 114.4° | 110.9° |
