HFV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O19 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C2 | N14 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| N14 | H141 | sing | 1.01Å | 1.02Å | |
| N14 | H142 | sing | 1.01Å | 1.02Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3C1 | sing | 1.09Å | 1.12Å | |
| C3 | H3C2 | sing | 1.09Å | 1.11Å | |
| C4 | C7 | sing | 1.53Å | 1.55Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.11Å | |
| C7 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C10 | O15 | doub | 1.21Å | 1.23Å | |
| C10 | N11 | sing | 1.35Å | 1.34Å | |
| N11 | C12 | sing | 1.47Å | 1.44Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C16 | S17 | sing | 1.81Å | 1.84Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| S17 | H17 | sing | 1.35Å | 0.95Å | |
| C13 | O18 | doub | 1.21Å | 1.24Å | |
| C13 | N29 | sing | 1.35Å | 1.31Å | |
| N29 | C30 | sing | 1.47Å | 1.45Å | |
| N29 | H29 | sing | 0.97Å | 1.02Å | |
| C30 | C31 | sing | 1.51Å | 1.54Å | |
| C30 | C32 | sing | 1.53Å | 1.52Å | |
| C30 | H30 | sing | 1.09Å | 1.11Å | |
| C31 | O42 | doub | 1.21Å | 1.22Å | |
| C31 | O43 | sing | 1.34Å | 1.25Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å | |
| C32 | C37 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | H32 | sing | 1.09Å | 1.12Å | |
| C37 | F24 | sing | 1.40Å | 1.35Å | |
| C37 | F25 | sing | 1.40Å | 1.29Å | |
| C37 | F26 | sing | 1.40Å | 1.29Å | |
| C33 | F21 | sing | 1.40Å | 1.37Å | |
| C33 | F23 | sing | 1.40Å | 1.29Å | |
| C33 | F22 | sing | 1.40Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C1 | O19 | 124.5° | 120.0° |
| O20 | C1 | C2 | 117.8° | 120.0° |
| O19 | C1 | C2 | 117.7° | 120.0° |
| C1 | O19 | H19 | 124.5° | 120.0° |
| C1 | C2 | N14 | 108.3° | 109.5° |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | H2 | 109.8° | 109.5° |
| N14 | C2 | C3 | 110.1° | 109.4° |
| N14 | C2 | H2 | 109.8° | 109.5° |
| C2 | N14 | H141 | 128.0° | 106.6° |
| C2 | N14 | H142 | 128.0° | 106.7° |
| C3 | C2 | H2 | 109.8° | 109.5° |
| C2 | C3 | C4 | 114.0° | 109.5° |
| C2 | C3 | H3C1 | 110.6° | 109.5° |
| C2 | C3 | H3C2 | 110.5° | 109.5° |
| H141 | N14 | H142 | 80.1° | 106.7° |
| C4 | C3 | H3C1 | 110.6° | 109.5° |
| C4 | C3 | H3C2 | 110.6° | 109.5° |
| C3 | C4 | C7 | 107.4° | 109.5° |
| C3 | C4 | H4C1 | 113.0° | 109.5° |
| C3 | C4 | H4C2 | 112.9° | 109.5° |
| H3C1 | C3 | H3C2 | 99.7° | 109.5° |
| C7 | C4 | H4C1 | 113.0° | 109.4° |
| C7 | C4 | H4C2 | 113.0° | 109.5° |
| C4 | C7 | C10 | 107.8° | 109.4° |
| C4 | C7 | H7C1 | 112.8° | 109.4° |
| C4 | C7 | H7C2 | 112.8° | 109.4° |
| H4C1 | C4 | H4C2 | 97.5° | 109.5° |
| C10 | C7 | H7C1 | 112.8° | 109.5° |
| C10 | C7 | H7C2 | 112.8° | 109.5° |
| C7 | C10 | O15 | 123.1° | 120.0° |
| C7 | C10 | N11 | 116.9° | 119.9° |
| H7C1 | C7 | H7C2 | 97.7° | 109.5° |
| O15 | C10 | N11 | 120.0° | 120.0° |
| C10 | N11 | C12 | 120.7° | 120.0° |
| C10 | N11 | H11 | 119.7° | 120.1° |
| C12 | N11 | H11 | 119.6° | 120.0° |
| N11 | C12 | C16 | 107.6° | 109.4° |
| N11 | C12 | C13 | 112.1° | 109.4° |
| N11 | C12 | H12 | 108.4° | 109.5° |
| C16 | C12 | C13 | 111.7° | 109.5° |
| C16 | C12 | H12 | 108.4° | 109.5° |
| C12 | C16 | S17 | 112.9° | 109.5° |
| C12 | C16 | H161 | 111.0° | 109.5° |
| C12 | C16 | H162 | 111.0° | 109.4° |
| C13 | C12 | H12 | 108.4° | 109.5° |
| C12 | C13 | O18 | 121.7° | 120.0° |
| C12 | C13 | N29 | 116.3° | 120.0° |
| S17 | C16 | H161 | 110.9° | 109.5° |
| S17 | C16 | H162 | 111.0° | 109.5° |
| C16 | S17 | H17 | 112.9° | 100.0° |
| H161 | C16 | H162 | 99.4° | 109.5° |
| O18 | C13 | N29 | 122.0° | 120.0° |
| C13 | N29 | C30 | 123.5° | 120.0° |
| C13 | N29 | H29 | 118.2° | 120.0° |
| C30 | N29 | H29 | 118.3° | 120.0° |
| N29 | C30 | C31 | 108.5° | 109.5° |
| N29 | C30 | C32 | 117.6° | 109.5° |
| N29 | C30 | H30 | 106.9° | 109.4° |
| C31 | C30 | C32 | 109.6° | 109.5° |
| C31 | C30 | H30 | 106.8° | 109.5° |
| C30 | C31 | O42 | 117.9° | 120.0° |
| C30 | C31 | O43 | 116.4° | 120.0° |
| C32 | C30 | H30 | 106.9° | 109.5° |
| C30 | C32 | C37 | 112.2° | 109.5° |
| C30 | C32 | C33 | 108.6° | 109.5° |
| C30 | C32 | H32 | 109.1° | 109.5° |
| O42 | C31 | O43 | 125.7° | 120.0° |
| C31 | O43 | H43 | 116.4° | 120.0° |
| C37 | C32 | C33 | 108.7° | 109.5° |
| C37 | C32 | H32 | 109.1° | 109.5° |
| C32 | C37 | F24 | 105.9° | 109.4° |
| C32 | C37 | F25 | 108.5° | 109.5° |
| C32 | C37 | F26 | 114.6° | 109.4° |
| C33 | C32 | H32 | 109.1° | 109.5° |
| C32 | C33 | F21 | 109.5° | 109.5° |
| C32 | C33 | F23 | 117.9° | 109.5° |
| C32 | C33 | F22 | 112.0° | 109.5° |
| F24 | C37 | F25 | 109.0° | 109.5° |
| F24 | C37 | F26 | 105.8° | 109.5° |
| F25 | C37 | F26 | 112.7° | 109.5° |
| F21 | C33 | F23 | 103.2° | 109.5° |
| F21 | C33 | F22 | 105.8° | 109.5° |
| F23 | C33 | F22 | 107.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C1 | O19 | C2 | 177.6° | 180.0° |
| O20 | C1 | O19 | H19 | 180.0° | 0.1° |
| O20 | C1 | C2 | N14 | 174.8° | 20.0° |
| O20 | C1 | C2 | C3 | 65.5° | 100.0° |
| O20 | C1 | C2 | H2 | 54.9° | 140.0° |
| O19 | C1 | C2 | N14 | 7.4° | 160.0° |
| O19 | C1 | C2 | C3 | 112.3° | 80.0° |
| O19 | C1 | C2 | H2 | 127.3° | 40.0° |
| C2 | C1 | O19 | H19 | 2.4° | 180.0° |
| C1 | C2 | N14 | C3 | 119.2° | 120.0° |
| C1 | C2 | N14 | H2 | 119.9° | 120.0° |
| C1 | C2 | C3 | H2 | 120.4° | 120.0° |
| C1 | C2 | N14 | H141 | 128.2° | 53.7° |
| C1 | C2 | N14 | H142 | 18.7° | 59.9° |
| C1 | C2 | C3 | C4 | 179.3° | 175.0° |
| C1 | C2 | C3 | H3C1 | 55.4° | 65.0° |
| C1 | C2 | C3 | H3C2 | 54.0° | 55.0° |
| N14 | C2 | C3 | H2 | 121.0° | 120.0° |
| C2 | N14 | H141 | H142 | 131.1° | 113.7° |
| N14 | C2 | C3 | C4 | 60.6° | 65.0° |
| N14 | C2 | C3 | H3C1 | 174.1° | 55.0° |
| N14 | C2 | C3 | H3C2 | 64.6° | 175.0° |
| C3 | C2 | N14 | H141 | 9.1° | 173.7° |
| C3 | C2 | N14 | H142 | 100.4° | 60.1° |
| C2 | C3 | C4 | H3C1 | 125.3° | 120.0° |
| C2 | C3 | C4 | H3C2 | 125.3° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 116.4° | 120.0° |
| C2 | C3 | C4 | C7 | 174.9° | 180.0° |
| C2 | C3 | C4 | H4C1 | 49.6° | 60.0° |
| C2 | C3 | C4 | H4C2 | 59.9° | 60.0° |
| H2 | C2 | N14 | H141 | 111.9° | 66.3° |
| H2 | C2 | N14 | H142 | 138.6° | 180.0° |
| H2 | C2 | C3 | C4 | 60.3° | 55.0° |
| H2 | C2 | C3 | H3C1 | 65.0° | 175.0° |
| H2 | C2 | C3 | H3C2 | 174.4° | 65.0° |
| C4 | C3 | H3C1 | H3C2 | 116.4° | 120.0° |
| C3 | C4 | C7 | H4C1 | 125.3° | 120.0° |
| C3 | C4 | C7 | H4C2 | 125.2° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 118.9° | 120.0° |
| C3 | C4 | C7 | C10 | 178.8° | 180.0° |
| C3 | C4 | C7 | H7C1 | 55.9° | 60.0° |
| C3 | C4 | C7 | H7C2 | 53.6° | 60.0° |
| H3C1 | C3 | C4 | C7 | 59.9° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 174.9° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 65.4° | 60.0° |
| H3C2 | C3 | C4 | C7 | 49.6° | 60.0° |
| H3C2 | C3 | C4 | H4C1 | 75.7° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 174.8° | 180.0° |
| C7 | C4 | H4C1 | H4C2 | 118.9° | 120.0° |
| C4 | C7 | C10 | H7C1 | 125.2° | 120.0° |
| C4 | C7 | C10 | H7C2 | 125.3° | 120.0° |
| C4 | C7 | H7C1 | H7C2 | 118.8° | 119.9° |
| C4 | C7 | C10 | O15 | 66.6° | 0.0° |
| C4 | C7 | C10 | N11 | 115.0° | 180.0° |
| H4C1 | C4 | C7 | C10 | 53.5° | 60.0° |
| H4C1 | C4 | C7 | H7C1 | 178.8° | 180.0° |
| H4C1 | C4 | C7 | H7C2 | 71.7° | 60.1° |
| H4C2 | C4 | C7 | C10 | 56.0° | 60.0° |
| H4C2 | C4 | C7 | H7C1 | 69.3° | 60.0° |
| H4C2 | C4 | C7 | H7C2 | 178.8° | 180.0° |
| C10 | C7 | H7C1 | H7C2 | 118.7° | 120.1° |
| C7 | C10 | O15 | N11 | 178.3° | 180.0° |
| C7 | C10 | N11 | C12 | 177.5° | 180.0° |
| C7 | C10 | N11 | H11 | 2.5° | 0.0° |
| H7C1 | C7 | C10 | O15 | 168.2° | 120.0° |
| H7C1 | C7 | C10 | N11 | 10.2° | 60.0° |
| H7C2 | C7 | C10 | O15 | 58.7° | 120.0° |
| H7C2 | C7 | C10 | N11 | 119.7° | 60.0° |
| O15 | C10 | N11 | C12 | 4.1° | 0.0° |
| O15 | C10 | N11 | H11 | 175.9° | 180.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C16 | 155.9° | 85.0° |
| C10 | N11 | C12 | C13 | 80.8° | 155.0° |
| C10 | N11 | C12 | H12 | 38.8° | 35.0° |
| N11 | C12 | C16 | C13 | 123.5° | 119.9° |
| N11 | C12 | C16 | H12 | 117.1° | 120.0° |
| N11 | C12 | C13 | H12 | 119.7° | 120.0° |
| N11 | C12 | C16 | S17 | 56.1° | 60.0° |
| N11 | C12 | C16 | H161 | 69.2° | 60.0° |
| N11 | C12 | C16 | H162 | 178.6° | 180.0° |
| N11 | C12 | C13 | O18 | 0.6° | 0.0° |
| N11 | C12 | C13 | N29 | 178.8° | 180.0° |
| H11 | N11 | C12 | C16 | 24.1° | 95.0° |
| H11 | N11 | C12 | C13 | 99.2° | 25.0° |
| H11 | N11 | C12 | H12 | 141.2° | 145.0° |
| C16 | C12 | C13 | H12 | 119.4° | 120.1° |
| C12 | C16 | S17 | H161 | 125.3° | 120.0° |
| C12 | C16 | S17 | H162 | 125.3° | 120.0° |
| C12 | C16 | H161 | H162 | 116.8° | 119.9° |
| C12 | C16 | S17 | H17 | 180.0° | 180.0° |
| C16 | C12 | C13 | O18 | 121.5° | 120.0° |
| C16 | C12 | C13 | N29 | 60.3° | 60.1° |
| C13 | C12 | C16 | S17 | 67.4° | 180.0° |
| C13 | C12 | C16 | H161 | 167.4° | 59.9° |
| C13 | C12 | C16 | H162 | 57.9° | 60.0° |
| C12 | C13 | O18 | N29 | 178.1° | 180.0° |
| C12 | C13 | N29 | C30 | 176.6° | 180.0° |
| C12 | C13 | N29 | H29 | 3.4° | 0.0° |
| H12 | C12 | C16 | S17 | 173.2° | 60.0° |
| H12 | C12 | C16 | H161 | 48.0° | 180.0° |
| H12 | C12 | C16 | H162 | 61.5° | 60.0° |
| H12 | C12 | C13 | O18 | 119.1° | 120.0° |
| H12 | C12 | C13 | N29 | 59.1° | 60.0° |
| S17 | C16 | H161 | H162 | 116.8° | 120.0° |
| H161 | C16 | S17 | H17 | 54.7° | 60.0° |
| H162 | C16 | S17 | H17 | 54.7° | 60.0° |
| O18 | C13 | N29 | C30 | 5.2° | 0.0° |
| O18 | C13 | N29 | H29 | 174.8° | 180.0° |
| C13 | N29 | C30 | H29 | 180.0° | 180.0° |
| C13 | N29 | C30 | C31 | 119.6° | 119.4° |
| C13 | N29 | C30 | C32 | 115.4° | 120.6° |
| C13 | N29 | C30 | H30 | 4.7° | 0.6° |
| N29 | C30 | C31 | C32 | 129.6° | 120.0° |
| N29 | C30 | C31 | H30 | 114.9° | 120.0° |
| N29 | C30 | C32 | H30 | 120.0° | 120.0° |
| N29 | C30 | C31 | O42 | 173.3° | 11.7° |
| N29 | C30 | C31 | O43 | 8.0° | 168.4° |
| N29 | C30 | C32 | C37 | 46.0° | 58.6° |
| N29 | C30 | C32 | C33 | 74.2° | 61.4° |
| N29 | C30 | C32 | H32 | 166.9° | 178.5° |
| H29 | N29 | C30 | C31 | 60.5° | 60.5° |
| H29 | N29 | C30 | C32 | 64.6° | 59.5° |
| H29 | N29 | C30 | H30 | 175.4° | 179.5° |
| C31 | C30 | C32 | H30 | 115.5° | 120.0° |
| C30 | C31 | O42 | O43 | 178.6° | 179.9° |
| C30 | C31 | O43 | H43 | 180.0° | 180.0° |
| C31 | C30 | C32 | C37 | 78.6° | 178.6° |
| C31 | C30 | C32 | C33 | 161.3° | 58.6° |
| C31 | C30 | C32 | H32 | 42.4° | 61.4° |
| C32 | C30 | C31 | O42 | 43.7° | 108.3° |
| C32 | C30 | C31 | O43 | 137.6° | 71.6° |
| C30 | C32 | C37 | C33 | 120.1° | 120.0° |
| C30 | C32 | C37 | H32 | 121.0° | 120.0° |
| C30 | C32 | C33 | H32 | 118.8° | 120.0° |
| C30 | C32 | C37 | F24 | 163.3° | 60.0° |
| C30 | C32 | C37 | F25 | 46.5° | 180.0° |
| C30 | C32 | C37 | F26 | 80.4° | 60.0° |
| C30 | C32 | C33 | F21 | 65.2° | 54.9° |
| C30 | C32 | C33 | F23 | 52.3° | 174.9° |
| C30 | C32 | C33 | F22 | 177.7° | 65.2° |
| H30 | C30 | C31 | O42 | 71.8° | 131.6° |
| H30 | C30 | C31 | O43 | 106.9° | 48.4° |
| H30 | C30 | C32 | C37 | 166.0° | 61.4° |
| H30 | C30 | C32 | C33 | 45.8° | 178.6° |
| H30 | C30 | C32 | H32 | 73.0° | 58.6° |
| O42 | C31 | O43 | H43 | 1.4° | 0.1° |
| C37 | C32 | C33 | H32 | 118.8° | 120.0° |
| C32 | C37 | F24 | F25 | 116.5° | 120.0° |
| C32 | C37 | F24 | F26 | 122.1° | 119.9° |
| C32 | C37 | F25 | F26 | 128.0° | 120.0° |
| C37 | C32 | C33 | F21 | 172.4° | 174.9° |
| C37 | C32 | C33 | F23 | 70.1° | 65.1° |
| C37 | C32 | C33 | F22 | 55.4° | 54.8° |
| C33 | C32 | C37 | F24 | 76.5° | 60.0° |
| C33 | C32 | C37 | F25 | 166.6° | 60.0° |
| C33 | C32 | C37 | F26 | 39.7° | 180.0° |
| C32 | C33 | F21 | F23 | 126.3° | 120.0° |
| C32 | C33 | F21 | F22 | 120.9° | 120.0° |
| C32 | C33 | F23 | F22 | 127.7° | 120.0° |
| H32 | C32 | C37 | F24 | 42.3° | 180.0° |
| H32 | C32 | C37 | F25 | 74.5° | 60.0° |
| H32 | C32 | C37 | F26 | 158.6° | 60.0° |
| H32 | C32 | C33 | F21 | 53.6° | 65.2° |
| H32 | C32 | C33 | F23 | 171.1° | 54.8° |
| H32 | C32 | C33 | F22 | 63.5° | 174.8° |
| F24 | C37 | F25 | F26 | 117.1° | 120.1° |
| F21 | C33 | F23 | F22 | 111.6° | 120.0° |
