I2V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | F21 | sing | 1.40Å | 1.37Å | |
| C20 | C08 | sing | 1.53Å | 1.53Å | |
| N07 | C06 | sing | 1.47Å | 1.47Å | |
| C06 | C08 | sing | 1.54Å | 1.52Å | |
| C06 | C01 | sing | 1.55Å | 1.49Å | |
| C08 | C10 | sing | 1.54Å | 1.56Å | |
| C01 | C02 | sing | 1.55Å | 1.52Å | |
| C10 | C02 | sing | 1.54Å | 1.56Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | O04 | doub | 1.21Å | 1.26Å | |
| C03 | O05 | sing | 1.34Å | 1.27Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| N07 | H10 | sing | 1.01Å | 1.00Å | |
| N07 | H11 | sing | 1.01Å | 1.00Å | |
| O05 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C20 | C08 | 110.2° | 109.4° |
| F21 | C20 | H3 | 109.3° | 109.5° |
| F21 | C20 | H4 | 109.3° | 109.5° |
| C20 | C08 | C06 | 121.1° | 110.0° |
| C20 | C08 | C10 | 121.4° | 110.0° |
| C08 | C20 | H3 | 109.3° | 109.5° |
| C08 | C20 | H4 | 109.3° | 109.5° |
| C20 | C08 | H9 | 98.7° | 110.0° |
| N07 | C06 | C08 | 120.3° | 110.5° |
| N07 | C06 | C01 | 113.4° | 110.5° |
| N07 | C06 | H8 | 105.6° | 110.5° |
| C06 | N07 | H10 | 109.5° | 111.0° |
| C06 | N07 | H11 | 109.5° | 111.0° |
| C08 | C06 | C01 | 105.7° | 104.2° |
| C06 | C08 | C10 | 110.8° | 106.6° |
| C08 | C06 | H8 | 105.1° | 110.5° |
| C06 | C08 | H9 | 98.7° | 110.0° |
| C06 | C01 | C02 | 110.2° | 102.7° |
| C06 | C01 | H5 | 109.3° | 110.8° |
| C06 | C01 | H6 | 109.3° | 110.9° |
| C01 | C06 | H8 | 105.5° | 110.5° |
| C08 | C10 | C02 | 103.6° | 106.6° |
| C08 | C10 | H1 | 110.9° | 110.1° |
| C08 | C10 | H2 | 110.9° | 110.1° |
| C10 | C08 | H9 | 98.5° | 110.1° |
| C01 | C02 | C10 | 108.1° | 104.2° |
| C01 | C02 | C03 | 122.5° | 110.5° |
| C02 | C01 | H5 | 109.3° | 110.7° |
| C02 | C01 | H6 | 109.3° | 110.7° |
| C01 | C02 | H7 | 101.4° | 110.5° |
| C10 | C02 | C03 | 118.2° | 110.5° |
| C02 | C10 | H1 | 110.9° | 110.0° |
| C02 | C10 | H2 | 110.9° | 110.0° |
| C10 | C02 | H7 | 101.1° | 110.5° |
| C02 | C03 | O04 | 120.1° | 120.0° |
| C02 | C03 | O05 | 120.3° | 120.0° |
| C03 | C02 | H7 | 101.3° | 110.6° |
| O04 | C03 | O05 | 119.6° | 120.0° |
| C03 | O05 | H13 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 110.0° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 110.7° |
| H10 | N07 | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C20 | C08 | H3 | 120.1° | 120.0° |
| F21 | C20 | C08 | H4 | 120.1° | 120.0° |
| F21 | C20 | C08 | C06 | 163.7° | 175.0° |
| F21 | C20 | C08 | C10 | 15.0° | 67.8° |
| F21 | C20 | H3 | H4 | 119.7° | 120.0° |
| F21 | C20 | C08 | H9 | 90.6° | 53.6° |
| C20 | C08 | C06 | N07 | 86.3° | 98.4° |
| C20 | C08 | C06 | C10 | 151.7° | 119.2° |
| C20 | C08 | C06 | H9 | 105.7° | 121.4° |
| C20 | C08 | C06 | C01 | 143.7° | 142.9° |
| C20 | C08 | C10 | H9 | 105.7° | 121.4° |
| C20 | C08 | C10 | C02 | 150.9° | 119.3° |
| C20 | C08 | C10 | H1 | 90.0° | 0.0° |
| C20 | C08 | C10 | H2 | 31.9° | 121.4° |
| C08 | C20 | H3 | H4 | 119.6° | 120.0° |
| C20 | C08 | C06 | H8 | 32.4° | 24.2° |
| N07 | C06 | C08 | C01 | 130.0° | 118.7° |
| N07 | C06 | C08 | H8 | 118.7° | 122.6° |
| N07 | C06 | C01 | H8 | 115.1° | 122.6° |
| N07 | C06 | C08 | C10 | 122.0° | 142.3° |
| N07 | C06 | C01 | C02 | 121.4° | 156.6° |
| N07 | C06 | C01 | H5 | 118.4° | 38.3° |
| N07 | C06 | C01 | H6 | 1.3° | 85.0° |
| N07 | C06 | C08 | H9 | 19.4° | 22.9° |
| C06 | N07 | H10 | H11 | 120.0° | 124.0° |
| C08 | C06 | C01 | H8 | 111.0° | 118.7° |
| C06 | C08 | C10 | H9 | 102.8° | 119.4° |
| C08 | C06 | C01 | C02 | 12.4° | 38.0° |
| C06 | C08 | C10 | C02 | 0.7° | 0.0° |
| C06 | C08 | C10 | H1 | 118.4° | 119.3° |
| C06 | C08 | C10 | H2 | 119.7° | 119.3° |
| C06 | C08 | C20 | H3 | 43.6° | 55.0° |
| C06 | C08 | C20 | H4 | 76.2° | 65.0° |
| C08 | C06 | C01 | H5 | 107.7° | 80.3° |
| C08 | C06 | C01 | H6 | 132.5° | 156.3° |
| C08 | C06 | N07 | H10 | 180.0° | 180.0° |
| C08 | C06 | N07 | H11 | 60.0° | 56.1° |
| C01 | C06 | C08 | C10 | 8.0° | 23.7° |
| C06 | C01 | C02 | H5 | 120.1° | 118.3° |
| C06 | C01 | C02 | H6 | 120.1° | 118.5° |
| C06 | C01 | C02 | C10 | 12.4° | 37.9° |
| C06 | C01 | C02 | C03 | 130.5° | 156.6° |
| C06 | C01 | H5 | H6 | 119.6° | 123.5° |
| C06 | C01 | C02 | H7 | 118.1° | 80.7° |
| C01 | C06 | C08 | H9 | 110.6° | 95.7° |
| C01 | C06 | N07 | H10 | 53.5° | 65.2° |
| C01 | C06 | N07 | H11 | 173.5° | 170.8° |
| C08 | C10 | C02 | C01 | 6.8° | 23.6° |
| C08 | C10 | C02 | H1 | 119.1° | 119.4° |
| C08 | C10 | C02 | H2 | 119.1° | 119.3° |
| C08 | C10 | C02 | C03 | 137.8° | 142.2° |
| C08 | C10 | H1 | H2 | 122.7° | 121.4° |
| C10 | C08 | C20 | H3 | 105.1° | 172.2° |
| C10 | C08 | C20 | H4 | 135.1° | 52.1° |
| C08 | C10 | C02 | H7 | 112.8° | 95.0° |
| C10 | C08 | C06 | H8 | 119.3° | 95.0° |
| C01 | C02 | C10 | C03 | 144.7° | 118.6° |
| C01 | C02 | C10 | H7 | 106.0° | 118.6° |
| C01 | C02 | C03 | H7 | 111.4° | 122.6° |
| C01 | C02 | C03 | O04 | 40.1° | 114.8° |
| C01 | C02 | C03 | O05 | 141.5° | 65.3° |
| C01 | C02 | C10 | H1 | 125.9° | 143.0° |
| C01 | C02 | C10 | H2 | 112.2° | 95.7° |
| C02 | C01 | H5 | H6 | 119.7° | 123.2° |
| C02 | C01 | C06 | H8 | 123.5° | 80.7° |
| C10 | C02 | C03 | H7 | 109.2° | 122.7° |
| C10 | C02 | C03 | O04 | 99.3° | 0.0° |
| C10 | C02 | C03 | O05 | 79.2° | 180.0° |
| C02 | C10 | H1 | H2 | 122.7° | 121.3° |
| C10 | C02 | C01 | H5 | 107.7° | 80.4° |
| C10 | C02 | C01 | H6 | 132.5° | 156.4° |
| C02 | C10 | C08 | H9 | 103.4° | 119.3° |
| C02 | C03 | O04 | O05 | 178.5° | 180.0° |
| C03 | C02 | C10 | H1 | 18.8° | 98.4° |
| C03 | C02 | C10 | H2 | 103.1° | 22.9° |
| C03 | C02 | C01 | H5 | 109.4° | 38.3° |
| C03 | C02 | C01 | H6 | 10.4° | 84.9° |
| C02 | C03 | O05 | H13 | 178.5° | 180.0° |
| O04 | C03 | C02 | H7 | 151.5° | 122.6° |
| O04 | C03 | O05 | H13 | 0.0° | 0.0° |
| O05 | C03 | C02 | H7 | 30.0° | 57.3° |
| H1 | C10 | C02 | H7 | 128.1° | 24.3° |
| H1 | C10 | C08 | H9 | 15.7° | 121.4° |
| H2 | C10 | C02 | H7 | 6.2° | 145.6° |
| H2 | C10 | C08 | H9 | 137.5° | 0.0° |
| H3 | C20 | C08 | H9 | 149.3° | 66.4° |
| H4 | C20 | C08 | H9 | 29.5° | 173.6° |
| H5 | C01 | C02 | H7 | 2.0° | 161.0° |
| H5 | C01 | C06 | H8 | 3.3° | 161.0° |
| H6 | C01 | C02 | H7 | 121.8° | 37.7° |
| H6 | C01 | C06 | H8 | 116.4° | 37.6° |
| H8 | C06 | C08 | H9 | 138.1° | 145.6° |
| H8 | C06 | N07 | H10 | 61.5° | 57.4° |
| H8 | C06 | N07 | H11 | 58.5° | 66.6° |
