IF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C01 | doub | 1.21Å | 1.25Å | |
| O26 | C01 | sing | 1.34Å | 1.29Å | |
| C01 | C22 | sing | 1.51Å | 1.32Å | |
| C22 | C23 | sing | 1.55Å | 1.69Å | |
| C22 | C21 | sing | 1.55Å | 1.64Å | |
| C23 | C24 | sing | 1.54Å | 1.38Å | |
| F28 | C02 | sing | 1.40Å | 1.42Å | |
| C21 | C20 | sing | 1.54Å | 1.44Å | |
| F29 | C02 | sing | 1.40Å | 1.38Å | |
| C02 | C25 | sing | 1.51Å | 1.50Å | |
| C02 | F30 | sing | 1.40Å | 1.38Å | |
| C24 | C20 | sing | 1.54Å | 1.35Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C20 | N19 | sing | 1.47Å | 1.49Å | |
| C25 | C03 | doub | 1.32Å | 1.31Å | |
| O15 | P14 | doub | 1.48Å | 1.43Å | |
| O17 | P14 | sing | 1.61Å | 1.63Å | |
| N19 | C18 | doub | 1.29Å | 1.29Å | |
| C03 | F32 | sing | 1.35Å | 1.37Å | |
| C03 | F31 | sing | 1.35Å | 1.41Å | |
| P14 | O16 | sing | 1.61Å | 1.51Å | |
| P14 | O13 | sing | 1.61Å | 1.64Å | |
| C18 | C09 | sing | 1.48Å | 1.55Å | |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| C12 | C08 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| O10 | C04 | sing | 1.36Å | 1.42Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | N06 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | C11 | sing | 1.51Å | 1.54Å | |
| C07 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O26 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C01 | O26 | 119.6° | 120.0° |
| O27 | C01 | C22 | 118.0° | 120.0° |
| O26 | C01 | C22 | 122.4° | 120.0° |
| C01 | O26 | H18 | 109.5° | 117.0° |
| C01 | C22 | C23 | 108.1° | 110.8° |
| C01 | C22 | C21 | 115.9° | 110.7° |
| C01 | C22 | H11 | 114.5° | 110.7° |
| C23 | C22 | C21 | 98.5° | 102.7° |
| C22 | C23 | C24 | 101.4° | 104.2° |
| C23 | C22 | H11 | 109.0° | 110.7° |
| C22 | C23 | H12 | 111.5° | 110.5° |
| C22 | C23 | H13 | 111.5° | 110.5° |
| C22 | C21 | C20 | 100.3° | 104.2° |
| C22 | C21 | H9 | 111.7° | 110.5° |
| C22 | C21 | H10 | 111.7° | 110.6° |
| C21 | C22 | H11 | 109.6° | 110.9° |
| C23 | C24 | C20 | 114.5° | 106.6° |
| C23 | C24 | C25 | 117.1° | 110.0° |
| C24 | C23 | H12 | 111.5° | 110.5° |
| C24 | C23 | H13 | 111.5° | 110.5° |
| C23 | C24 | H14 | 98.6° | 110.0° |
| F28 | C02 | F29 | 108.5° | 109.5° |
| F28 | C02 | C25 | 116.6° | 109.5° |
| F28 | C02 | F30 | 107.4° | 109.4° |
| C21 | C20 | C24 | 114.2° | 106.6° |
| C21 | C20 | N19 | 122.2° | 110.0° |
| C21 | C20 | H8 | 94.4° | 110.0° |
| C20 | C21 | H9 | 111.7° | 110.5° |
| C20 | C21 | H10 | 111.7° | 110.5° |
| F29 | C02 | C25 | 103.7° | 109.5° |
| F29 | C02 | F30 | 114.2° | 109.5° |
| C25 | C02 | F30 | 106.7° | 109.4° |
| C02 | C25 | C24 | 116.7° | 120.0° |
| C02 | C25 | C03 | 119.2° | 120.0° |
| C20 | C24 | C25 | 121.9° | 110.0° |
| C24 | C20 | N19 | 121.9° | 110.0° |
| C24 | C20 | H8 | 94.7° | 110.0° |
| C20 | C24 | H14 | 98.9° | 110.1° |
| C24 | C25 | C03 | 124.0° | 120.0° |
| C25 | C24 | H14 | 97.9° | 110.0° |
| C20 | N19 | C18 | 119.8° | 120.0° |
| N19 | C20 | H8 | 94.3° | 110.1° |
| C25 | C03 | F32 | 117.7° | 120.0° |
| C25 | C03 | F31 | 123.0° | 120.0° |
| O15 | P14 | O17 | 107.9° | 109.5° |
| O15 | P14 | O16 | 109.3° | 109.5° |
| O15 | P14 | O13 | 109.5° | 109.4° |
| O17 | P14 | O16 | 113.5° | 109.5° |
| O17 | P14 | O13 | 109.2° | 109.5° |
| P14 | O17 | H17 | 109.5° | 113.9° |
| N19 | C18 | C09 | 122.9° | 120.0° |
| N19 | C18 | H7 | 118.6° | 120.0° |
| F32 | C03 | F31 | 119.3° | 120.0° |
| O16 | P14 | O13 | 107.4° | 109.4° |
| P14 | O16 | H16 | 109.5° | 114.0° |
| P14 | O13 | C12 | 117.8° | 123.0° |
| C18 | C09 | C08 | 119.5° | 120.9° |
| C18 | C09 | C04 | 122.4° | 121.0° |
| C09 | C18 | H7 | 118.5° | 120.0° |
| O13 | C12 | C08 | 108.0° | 109.5° |
| O13 | C12 | H5 | 109.8° | 109.5° |
| O13 | C12 | H6 | 109.8° | 109.5° |
| C12 | C08 | C09 | 119.7° | 120.5° |
| C12 | C08 | C07 | 122.6° | 120.5° |
| C08 | C12 | H5 | 109.8° | 109.5° |
| C08 | C12 | H6 | 109.8° | 109.4° |
| C08 | C09 | C04 | 118.1° | 118.1° |
| C09 | C08 | C07 | 117.7° | 119.0° |
| C09 | C04 | O10 | 119.3° | 120.6° |
| C09 | C04 | C05 | 120.8° | 118.8° |
| C08 | C07 | N06 | 122.9° | 121.1° |
| C08 | C07 | H1 | 118.5° | 119.5° |
| O10 | C04 | C05 | 119.9° | 120.6° |
| C04 | O10 | H15 | 109.5° | 114.0° |
| C04 | C05 | N06 | 119.6° | 120.8° |
| C04 | C05 | C11 | 120.3° | 119.6° |
| C07 | N06 | C05 | 120.9° | 122.2° |
| N06 | C07 | H1 | 118.6° | 119.5° |
| N06 | C05 | C11 | 120.1° | 119.6° |
| C05 | C11 | H2 | 109.5° | 109.5° |
| C05 | C11 | H3 | 109.4° | 109.5° |
| C05 | C11 | H4 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.4° | 110.5° |
| H12 | C23 | H13 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C01 | O26 | C22 | 178.7° | 179.8° |
| O27 | C01 | C22 | C23 | 113.0° | 0.3° |
| O27 | C01 | C22 | C21 | 137.7° | 113.1° |
| O27 | C01 | C22 | H11 | 8.6° | 123.5° |
| O27 | C01 | O26 | H18 | 0.0° | 0.3° |
| O26 | C01 | C22 | C23 | 65.7° | 180.0° |
| O26 | C01 | C22 | C21 | 43.6° | 66.7° |
| O26 | C01 | C22 | H11 | 172.6° | 56.7° |
| C01 | C22 | C23 | C21 | 120.9° | 118.3° |
| C01 | C22 | C23 | H11 | 125.0° | 123.2° |
| C01 | C22 | C21 | H11 | 131.4° | 123.3° |
| C01 | C22 | C23 | C24 | 150.9° | 156.3° |
| C01 | C22 | C21 | C20 | 145.1° | 156.3° |
| C01 | C22 | C21 | H9 | 26.6° | 85.1° |
| C01 | C22 | C21 | H10 | 96.4° | 37.5° |
| C01 | C22 | C23 | H12 | 90.4° | 85.1° |
| C01 | C22 | C23 | H13 | 32.3° | 37.6° |
| C22 | C01 | O26 | H18 | 178.7° | 180.0° |
| C23 | C22 | C21 | H11 | 113.7° | 118.4° |
| C22 | C23 | C24 | H12 | 118.7° | 118.7° |
| C22 | C23 | C24 | H13 | 118.7° | 118.7° |
| C23 | C22 | C21 | C20 | 30.2° | 37.9° |
| C22 | C23 | C24 | C20 | 19.5° | 23.7° |
| C22 | C23 | C24 | C25 | 172.0° | 142.9° |
| C23 | C22 | C21 | H9 | 88.3° | 156.6° |
| C23 | C22 | C21 | H10 | 148.7° | 80.8° |
| C22 | C23 | H12 | H13 | 123.8° | 122.7° |
| C22 | C23 | C24 | H14 | 84.4° | 95.7° |
| C21 | C22 | C23 | C24 | 30.1° | 37.9° |
| C22 | C21 | C20 | H9 | 118.5° | 118.7° |
| C22 | C21 | C20 | H10 | 118.5° | 118.8° |
| C22 | C21 | C20 | C24 | 22.7° | 23.5° |
| C22 | C21 | C20 | N19 | 172.4° | 142.9° |
| C22 | C21 | C20 | H8 | 74.5° | 95.7° |
| C22 | C21 | H9 | H10 | 124.3° | 122.7° |
| C21 | C22 | C23 | H12 | 148.8° | 156.6° |
| C21 | C22 | C23 | H13 | 88.6° | 80.7° |
| C23 | C24 | C20 | C21 | 1.8° | 0.1° |
| C23 | C24 | C25 | C02 | 40.7° | 126.1° |
| C23 | C24 | C20 | C25 | 151.1° | 119.2° |
| C23 | C24 | C20 | H14 | 103.8° | 119.3° |
| C23 | C24 | C25 | H14 | 104.0° | 121.4° |
| C23 | C24 | C20 | N19 | 166.8° | 119.3° |
| C23 | C24 | C25 | C03 | 140.8° | 54.0° |
| C23 | C24 | C20 | H8 | 95.2° | 119.3° |
| C24 | C23 | C22 | H11 | 84.1° | 80.5° |
| C24 | C23 | H12 | H13 | 123.8° | 122.5° |
| F28 | C02 | F29 | C25 | 124.6° | 120.1° |
| F28 | C02 | F29 | F30 | 119.8° | 120.0° |
| F28 | C02 | C25 | F30 | 120.0° | 120.0° |
| F28 | C02 | C25 | C24 | 67.9° | 65.7° |
| F28 | C02 | C25 | C03 | 113.5° | 114.2° |
| C21 | C20 | C24 | N19 | 165.0° | 119.3° |
| C21 | C20 | C24 | H8 | 97.0° | 119.3° |
| C21 | C20 | C24 | C25 | 149.3° | 119.3° |
| C21 | C20 | N19 | H8 | 98.0° | 121.4° |
| C21 | C20 | N19 | C18 | 36.3° | 124.4° |
| C20 | C21 | H9 | H10 | 124.3° | 122.5° |
| C20 | C21 | C22 | H11 | 83.5° | 80.4° |
| C21 | C20 | C24 | H14 | 105.6° | 119.2° |
| F29 | C02 | C25 | F30 | 120.9° | 120.0° |
| F29 | C02 | C25 | C24 | 51.2° | 54.4° |
| F29 | C02 | C25 | C03 | 127.4° | 125.7° |
| C02 | C25 | C24 | C20 | 109.7° | 116.8° |
| C02 | C25 | C24 | C03 | 178.5° | 179.9° |
| C02 | C25 | C03 | F32 | 1.2° | 0.0° |
| C02 | C25 | C03 | F31 | 178.9° | 180.0° |
| C02 | C25 | C24 | H14 | 144.6° | 4.7° |
| F30 | C02 | C25 | C24 | 172.1° | 174.3° |
| F30 | C02 | C25 | C03 | 6.5° | 5.7° |
| C20 | C24 | C25 | H14 | 105.7° | 121.5° |
| C24 | C20 | N19 | H8 | 98.2° | 121.4° |
| C20 | C24 | C25 | C03 | 68.9° | 63.1° |
| C24 | C20 | N19 | C18 | 159.9° | 118.4° |
| C24 | C20 | C21 | H9 | 95.8° | 142.2° |
| C24 | C20 | C21 | H10 | 141.2° | 95.2° |
| C20 | C24 | C23 | H12 | 138.2° | 142.4° |
| C20 | C24 | C23 | H13 | 99.2° | 95.0° |
| C25 | C24 | C20 | N19 | 15.7° | 0.0° |
| C24 | C25 | C03 | F32 | 179.7° | 180.0° |
| C24 | C25 | C03 | F31 | 0.4° | 0.0° |
| C25 | C24 | C20 | H8 | 113.7° | 121.4° |
| C25 | C24 | C23 | H12 | 69.3° | 98.4° |
| C25 | C24 | C23 | H13 | 53.3° | 24.2° |
| C20 | N19 | C18 | C09 | 179.3° | 174.0° |
| C20 | N19 | C18 | H7 | 0.7° | 6.1° |
| N19 | C20 | C21 | H9 | 69.1° | 98.5° |
| N19 | C20 | C21 | H10 | 53.9° | 24.1° |
| N19 | C20 | C24 | H14 | 89.4° | 121.4° |
| C25 | C03 | F32 | F31 | 179.9° | 180.0° |
| C03 | C25 | C24 | H14 | 36.8° | 175.4° |
| O15 | P14 | O17 | O16 | 121.3° | 120.0° |
| O15 | P14 | O17 | O13 | 118.9° | 120.0° |
| O15 | P14 | O16 | O13 | 118.7° | 119.9° |
| O15 | P14 | O13 | C12 | 77.6° | 55.0° |
| O15 | P14 | O16 | H16 | 0.0° | 180.0° |
| O15 | P14 | O17 | H17 | 0.0° | 60.0° |
| O17 | P14 | O16 | O13 | 120.8° | 120.0° |
| O17 | P14 | O13 | C12 | 40.3° | 175.0° |
| O17 | P14 | O16 | H16 | 120.5° | 60.0° |
| N19 | C18 | C09 | H7 | 180.0° | 179.9° |
| N19 | C18 | C09 | C08 | 162.9° | 178.2° |
| N19 | C18 | C09 | C04 | 17.7° | 1.8° |
| C18 | N19 | C20 | H8 | 61.6° | 3.0° |
| O16 | P14 | O13 | C12 | 163.8° | 65.0° |
| O16 | P14 | O17 | H17 | 121.3° | 60.0° |
| P14 | O13 | C12 | C08 | 164.9° | 180.0° |
| P14 | O13 | C12 | H5 | 45.1° | 60.0° |
| P14 | O13 | C12 | H6 | 75.3° | 60.0° |
| O13 | P14 | O16 | H16 | 118.7° | 60.0° |
| O13 | P14 | O17 | H17 | 118.9° | 180.0° |
| C18 | C09 | C08 | C12 | 0.9° | 0.0° |
| C18 | C09 | C08 | C04 | 179.4° | 180.0° |
| C18 | C09 | C08 | C07 | 179.6° | 179.9° |
| C18 | C09 | C04 | O10 | 1.7° | 0.3° |
| C18 | C09 | C04 | C05 | 179.7° | 179.9° |
| O13 | C12 | C08 | H5 | 119.8° | 120.1° |
| O13 | C12 | C08 | H6 | 119.8° | 120.0° |
| O13 | C12 | C08 | C09 | 75.2° | 180.0° |
| O13 | C12 | C08 | C07 | 105.3° | 0.0° |
| O13 | C12 | H5 | H6 | 120.7° | 120.0° |
| C12 | C08 | C09 | C07 | 179.5° | 179.9° |
| C12 | C08 | C09 | C04 | 179.7° | 180.0° |
| C12 | C08 | C07 | N06 | 178.6° | 180.0° |
| C12 | C08 | C07 | H1 | 1.3° | 0.0° |
| C08 | C12 | H5 | H6 | 120.7° | 119.9° |
| C08 | C09 | C04 | O10 | 179.0° | 179.7° |
| C08 | C09 | C04 | C05 | 0.9° | 0.1° |
| C09 | C08 | C07 | N06 | 0.8° | 0.0° |
| C09 | C08 | C07 | H1 | 179.2° | 180.0° |
| C09 | C08 | C12 | H5 | 44.5° | 59.9° |
| C09 | C08 | C12 | H6 | 165.0° | 60.0° |
| C08 | C09 | C18 | H7 | 17.0° | 1.7° |
| C04 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C04 | O10 | C05 | 178.0° | 179.6° |
| C09 | C04 | C05 | N06 | 0.7° | 0.0° |
| C09 | C04 | C05 | C11 | 179.7° | 179.9° |
| C04 | C09 | C18 | H7 | 162.3° | 178.3° |
| C09 | C04 | O10 | H15 | 180.0° | 88.2° |
| C08 | C07 | N06 | H1 | 180.0° | 180.0° |
| C08 | C07 | N06 | C05 | 1.1° | 0.0° |
| C07 | C08 | C12 | H5 | 134.9° | 120.0° |
| C07 | C08 | C12 | H6 | 14.5° | 120.0° |
| O10 | C04 | C05 | N06 | 178.7° | 179.7° |
| O10 | C04 | C05 | C11 | 1.7° | 0.3° |
| C04 | C05 | N06 | C07 | 0.4° | 0.0° |
| C04 | C05 | N06 | C11 | 179.6° | 180.0° |
| C04 | C05 | C11 | H2 | 179.6° | 90.0° |
| C04 | C05 | C11 | H3 | 59.6° | 150.0° |
| C04 | C05 | C11 | H4 | 60.4° | 30.0° |
| C05 | C04 | O10 | H15 | 2.0° | 92.1° |
| C07 | N06 | C05 | C11 | 179.3° | 180.0° |
| C05 | N06 | C07 | H1 | 178.9° | 180.0° |
| N06 | C05 | C11 | H2 | 0.0° | 90.0° |
| N06 | C05 | C11 | H3 | 120.0° | 30.1° |
| N06 | C05 | C11 | H4 | 120.0° | 150.0° |
| C05 | C11 | H2 | H3 | 120.0° | 120.1° |
| C05 | C11 | H2 | H4 | 120.0° | 120.0° |
| C05 | C11 | H3 | H4 | 120.0° | 120.0° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H8 | C20 | C21 | H9 | 167.0° | 23.0° |
| H8 | C20 | C21 | H10 | 44.0° | 145.5° |
| H8 | C20 | C24 | H14 | 8.6° | 0.0° |
| H9 | C21 | C22 | H11 | 158.0° | 38.2° |
| H10 | C21 | C22 | H11 | 35.0° | 160.8° |
| H11 | C22 | C23 | H12 | 34.6° | 38.1° |
| H11 | C22 | C23 | H13 | 157.2° | 160.8° |
| H12 | C23 | C24 | H14 | 34.3° | 23.0° |
| H13 | C23 | C24 | H14 | 156.9° | 145.6° |
