ENV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | F4 | sing | 1.40Å | 1.38Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O5 | C2 | doub | 1.21Å | 1.23Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N8 | C7 | sing | 1.47Å | 1.45Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | N8 | sing | 1.35Å | 1.33Å | |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C10 | C8 | sing | 1.53Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O11 | C9 | doub | 1.21Å | 1.22Å | |
| C8 | N2 | sing | 1.46Å | 1.54Å | |
| N2 | C91 | sing | 1.35Å | 1.47Å | |
| C91 | C101 | sing | 1.51Å | 1.54Å | |
| C101 | C11 | sing | 1.53Å | 1.54Å | |
| C91 | O3 | doub | 1.21Å | 1.22Å | |
| C101 | O4 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | O51 | sing | 1.43Å | 1.43Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C101 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| O51 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | F4 | 115.5° | 109.5° |
| C2 | C3 | H3 | 107.5° | 109.5° |
| C2 | C3 | H3A | 107.5° | 109.5° |
| C3 | C2 | C4 | 117.2° | 120.0° |
| C3 | C2 | O5 | 123.8° | 120.0° |
| F4 | C3 | H3 | 107.5° | 109.5° |
| F4 | C3 | H3A | 107.5° | 109.5° |
| H3 | C3 | H3A | 111.3° | 109.4° |
| C2 | C4 | C6 | 108.4° | 109.4° |
| C2 | C4 | H4 | 109.8° | 109.5° |
| C4 | C2 | O5 | 119.0° | 120.0° |
| C2 | C4 | H4A | 109.8° | 109.5° |
| C6 | C4 | H4 | 109.8° | 109.5° |
| C4 | C6 | H6 | 108.6° | 109.5° |
| C4 | C6 | H6A | 108.6° | 109.5° |
| C4 | C6 | C7 | 112.0° | 109.5° |
| C6 | C4 | H4A | 109.8° | 109.4° |
| H4 | C4 | H4A | 109.1° | 109.5° |
| H6 | C6 | H6A | 110.3° | 109.5° |
| H6 | C6 | C7 | 108.6° | 109.5° |
| H6A | C6 | C7 | 108.6° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C6 | C7 | N8 | 109.8° | 109.5° |
| C6 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | N8 | 109.3° | 109.5° |
| H7 | C7 | H7A | 109.6° | 109.4° |
| C7 | N8 | HN8 | 121.0° | 120.0° |
| C7 | N8 | C9 | 117.9° | 120.0° |
| N8 | C7 | H7A | 109.3° | 109.5° |
| HN8 | N8 | C9 | 121.1° | 120.0° |
| N8 | C9 | C10 | 115.5° | 120.0° |
| N8 | C9 | O11 | 121.9° | 120.0° |
| C9 | C10 | C8 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.4° | 109.5° |
| C10 | C9 | O11 | 122.5° | 120.0° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C10 | C8 | N2 | 120.0° | 109.4° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C10 | C8 | H12 | 106.1° | 109.5° |
| C10 | C8 | H13 | 106.1° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| C8 | N2 | C91 | 120.0° | 120.0° |
| N2 | C8 | H12 | 106.1° | 109.5° |
| N2 | C8 | H13 | 106.1° | 109.5° |
| C8 | N2 | H14 | 120.0° | 120.1° |
| N2 | C91 | C101 | 120.0° | 120.0° |
| N2 | C91 | O3 | 103.4° | 120.0° |
| C91 | N2 | H14 | 120.0° | 119.9° |
| C91 | C101 | C11 | 120.0° | 109.5° |
| C101 | C91 | O3 | 105.5° | 120.0° |
| C91 | C101 | O4 | 104.5° | 109.4° |
| C91 | C101 | H15 | 104.4° | 109.5° |
| C11 | C101 | O4 | 104.4° | 109.5° |
| C101 | C11 | C12 | 109.5° | 109.5° |
| C101 | C11 | C13 | 109.5° | 109.5° |
| C101 | C11 | C14 | 109.5° | 109.5° |
| C11 | C101 | H15 | 104.5° | 109.5° |
| O4 | C101 | H15 | 120.0° | 109.4° |
| C101 | O4 | H16 | 109.5° | 114.0° |
| C12 | C11 | C13 | 109.5° | 109.4° |
| C12 | C11 | C14 | 109.5° | 109.5° |
| C11 | C12 | O51 | 120.0° | 109.5° |
| C11 | C12 | H17 | 106.1° | 109.4° |
| C11 | C12 | H18 | 106.1° | 109.5° |
| C13 | C11 | C14 | 109.4° | 109.5° |
| C11 | C13 | H19 | 109.5° | 109.4° |
| C11 | C13 | H20 | 109.4° | 109.5° |
| C11 | C13 | H21 | 109.4° | 109.5° |
| C11 | C14 | H22 | 109.5° | 109.4° |
| C11 | C14 | H23 | 109.5° | 109.5° |
| C11 | C14 | H24 | 109.5° | 109.5° |
| O51 | C12 | H17 | 106.1° | 109.5° |
| O51 | C12 | H18 | 106.1° | 109.5° |
| C12 | O51 | H25 | 109.5° | 114.0° |
| H12 | C8 | H13 | 112.6° | 109.5° |
| H17 | C12 | H18 | 112.6° | 109.4° |
| H19 | C13 | H20 | 109.4° | 109.5° |
| H19 | C13 | H21 | 109.5° | 109.4° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.4° | 109.5° |
| H22 | C14 | H24 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | F4 | H3 | 120.0° | 120.1° |
| C2 | C3 | F4 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 117.5° | 120.0° |
| C3 | C2 | C4 | O5 | 179.0° | 179.7° |
| C3 | C2 | C4 | C6 | 51.6° | 180.0° |
| C3 | C2 | C4 | H4 | 68.4° | 60.0° |
| C3 | C2 | C4 | H4A | 171.6° | 60.0° |
| F4 | C3 | H3 | H3A | 117.5° | 120.0° |
| F4 | C3 | C2 | C4 | 108.1° | 180.0° |
| F4 | C3 | C2 | O5 | 73.0° | 0.3° |
| H3 | C3 | C2 | C4 | 131.9° | 60.0° |
| H3 | C3 | C2 | O5 | 47.0° | 119.7° |
| H3A | C3 | C2 | C4 | 12.0° | 60.0° |
| H3A | C3 | C2 | O5 | 167.0° | 120.3° |
| C2 | C4 | C6 | H4 | 120.0° | 120.1° |
| C2 | C4 | C6 | H4A | 120.0° | 120.0° |
| C2 | C4 | H4 | H4A | 120.4° | 120.0° |
| C2 | C4 | C6 | H6 | 4.6° | 60.0° |
| C2 | C4 | C6 | H6A | 115.4° | 60.0° |
| C2 | C4 | C6 | C7 | 124.6° | 180.0° |
| C6 | C4 | H4 | H4A | 120.4° | 120.0° |
| C6 | C4 | C2 | O5 | 129.4° | 0.3° |
| C4 | C6 | H6 | H6A | 119.0° | 120.0° |
| C4 | C6 | H6 | C7 | 122.0° | 120.0° |
| C4 | C6 | H6A | C7 | 122.0° | 120.0° |
| C4 | C6 | C7 | H7 | 33.8° | 60.0° |
| C4 | C6 | C7 | N8 | 86.2° | 180.0° |
| C4 | C6 | C7 | H7A | 153.8° | 60.0° |
| H4 | C4 | C2 | O5 | 110.6° | 120.3° |
| H4 | C4 | C6 | H6 | 124.6° | 179.9° |
| H4 | C4 | C6 | H6A | 4.6° | 60.0° |
| H4 | C4 | C6 | C7 | 115.4° | 60.0° |
| O5 | C2 | C4 | H4A | 9.4° | 119.7° |
| H6 | C6 | H6A | C7 | 119.0° | 120.0° |
| H6 | C6 | C7 | H7 | 86.2° | 179.9° |
| H6 | C6 | C7 | N8 | 153.8° | 60.1° |
| H6 | C6 | C4 | H4A | 115.4° | 59.9° |
| H6 | C6 | C7 | H7A | 33.8° | 60.0° |
| H6A | C6 | C7 | H7 | 153.8° | 60.0° |
| H6A | C6 | C7 | N8 | 33.8° | 60.0° |
| H6A | C6 | C4 | H4A | 124.6° | 180.0° |
| H6A | C6 | C7 | H7A | 86.2° | 180.0° |
| C6 | C7 | H7 | N8 | 120.3° | 120.0° |
| C6 | C7 | H7 | H7A | 119.9° | 120.0° |
| C6 | C7 | N8 | H7A | 120.0° | 120.0° |
| C6 | C7 | N8 | HN8 | 47.1° | 0.0° |
| C6 | C7 | N8 | C9 | 132.9° | 180.0° |
| C7 | C6 | C4 | H4A | 4.6° | 60.0° |
| H7 | C7 | N8 | H7A | 120.0° | 119.9° |
| H7 | C7 | N8 | HN8 | 167.1° | 120.1° |
| H7 | C7 | N8 | C9 | 12.9° | 60.0° |
| C7 | N8 | HN8 | C9 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 179.4° | 180.0° |
| C7 | N8 | C9 | O11 | 0.6° | 0.0° |
| HN8 | N8 | C9 | C10 | 0.6° | 0.0° |
| HN8 | N8 | C9 | O11 | 179.4° | 180.0° |
| HN8 | N8 | C7 | H7A | 72.9° | 120.0° |
| N8 | C9 | C10 | O11 | 179.9° | 180.0° |
| N8 | C9 | C10 | C8 | 179.9° | 180.0° |
| N8 | C9 | C10 | H10 | 59.9° | 60.0° |
| C9 | N8 | C7 | H7A | 107.1° | 59.9° |
| N8 | C9 | C10 | H10A | 60.1° | 60.0° |
| C9 | C10 | C8 | H10 | 120.0° | 120.0° |
| C9 | C10 | C8 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 120.0° | 119.9° |
| C9 | C10 | C8 | N2 | 180.0° | 180.0° |
| C9 | C10 | C8 | H12 | 60.0° | 60.0° |
| C9 | C10 | C8 | H13 | 60.0° | 60.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | C9 | O11 | 0.0° | 0.0° |
| C10 | C8 | N2 | H12 | 120.0° | 120.0° |
| C10 | C8 | N2 | H13 | 120.0° | 120.0° |
| C10 | C8 | N2 | C91 | 180.0° | 180.0° |
| C10 | C8 | H12 | H13 | 115.6° | 120.0° |
| C10 | C8 | N2 | H14 | 0.0° | 0.0° |
| H10 | C10 | C9 | O11 | 120.0° | 120.0° |
| H10 | C10 | C8 | N2 | 60.0° | 60.0° |
| H10 | C10 | C8 | H12 | 180.0° | 179.9° |
| H10 | C10 | C8 | H13 | 60.0° | 60.0° |
| O11 | C9 | C10 | H10A | 120.0° | 120.1° |
| C8 | N2 | C91 | H14 | 180.0° | 180.0° |
| C8 | N2 | C91 | C101 | 180.0° | 174.9° |
| C8 | N2 | C91 | O3 | 62.9° | 5.2° |
| N2 | C8 | C10 | H10A | 60.0° | 60.0° |
| N2 | C8 | H12 | H13 | 115.7° | 120.0° |
| N2 | C91 | C101 | O3 | 116.0° | 180.0° |
| N2 | C91 | C101 | C11 | 180.0° | 108.3° |
| N2 | C91 | C101 | O4 | 63.4° | 11.8° |
| C91 | N2 | C8 | H12 | 60.0° | 60.0° |
| C91 | N2 | C8 | H13 | 60.0° | 60.0° |
| N2 | C91 | C101 | H15 | 63.4° | 131.7° |
| C91 | C101 | C11 | O4 | 116.6° | 120.0° |
| C91 | C101 | C11 | H15 | 116.5° | 120.0° |
| C91 | C101 | O4 | H15 | 116.5° | 119.9° |
| C91 | C101 | C11 | C12 | 157.0° | 174.0° |
| C91 | C101 | C11 | C13 | 83.0° | 66.0° |
| C91 | C101 | C11 | C14 | 36.9° | 54.0° |
| C101 | C91 | N2 | H14 | 0.0° | 5.2° |
| C91 | C101 | O4 | H16 | 25.2° | 60.0° |
| C11 | C101 | C91 | O3 | 64.0° | 71.8° |
| C11 | C101 | O4 | H15 | 116.6° | 120.1° |
| C101 | C11 | C12 | C13 | 120.0° | 120.0° |
| C101 | C11 | C12 | C14 | 120.0° | 120.0° |
| C101 | C11 | C13 | C14 | 120.0° | 120.0° |
| C101 | C11 | C12 | O51 | 180.0° | 180.0° |
| C11 | C101 | O4 | H16 | 101.7° | 60.0° |
| C101 | C11 | C12 | H17 | 60.0° | 59.9° |
| C101 | C11 | C12 | H18 | 60.0° | 60.0° |
| C101 | C11 | C13 | H19 | 180.0° | 64.4° |
| C101 | C11 | C13 | H20 | 60.0° | 175.6° |
| C101 | C11 | C13 | H21 | 60.0° | 55.6° |
| C101 | C11 | C14 | H22 | 180.0° | 60.0° |
| C101 | C11 | C14 | H23 | 60.0° | 180.0° |
| C101 | C11 | C14 | H24 | 60.0° | 60.0° |
| O3 | C91 | C101 | O4 | 52.6° | 168.2° |
| O3 | C91 | N2 | H14 | 117.1° | 174.8° |
| O3 | C91 | C101 | H15 | 179.4° | 48.2° |
| O4 | C101 | C11 | C12 | 40.4° | 54.1° |
| O4 | C101 | C11 | C13 | 160.4° | 174.0° |
| O4 | C101 | C11 | C14 | 79.6° | 65.9° |
| C12 | C11 | C13 | C14 | 120.0° | 120.0° |
| C11 | C12 | O51 | H17 | 120.0° | 120.0° |
| C11 | C12 | O51 | H18 | 120.0° | 120.1° |
| C12 | C11 | C101 | H15 | 86.5° | 66.0° |
| C11 | C12 | H17 | H18 | 115.6° | 119.9° |
| C12 | C11 | C13 | H19 | 60.0° | 175.6° |
| C12 | C11 | C13 | H20 | 60.0° | 55.6° |
| C12 | C11 | C13 | H21 | 180.0° | 64.5° |
| C12 | C11 | C14 | H22 | 60.0° | 60.0° |
| C12 | C11 | C14 | H23 | 180.0° | 60.0° |
| C12 | C11 | C14 | H24 | 60.0° | 180.0° |
| C11 | C12 | O51 | H25 | 180.0° | 180.0° |
| C13 | C11 | C12 | O51 | 60.0° | 60.0° |
| C13 | C11 | C101 | H15 | 33.5° | 54.0° |
| C13 | C11 | C12 | H17 | 179.9° | 180.0° |
| C13 | C11 | C12 | H18 | 60.1° | 60.1° |
| C11 | C13 | H19 | H20 | 120.0° | 120.0° |
| C11 | C13 | H19 | H21 | 120.0° | 119.9° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| C13 | C11 | C14 | H22 | 60.0° | 180.0° |
| C13 | C11 | C14 | H23 | 60.0° | 60.0° |
| C13 | C11 | C14 | H24 | 180.0° | 60.0° |
| C14 | C11 | C12 | O51 | 60.0° | 60.0° |
| C14 | C11 | C101 | H15 | 153.5° | 174.0° |
| C14 | C11 | C12 | H17 | 60.0° | 60.0° |
| C14 | C11 | C12 | H18 | 180.0° | 179.9° |
| C14 | C11 | C13 | H19 | 60.0° | 55.7° |
| C14 | C11 | C13 | H20 | 180.0° | 64.4° |
| C14 | C11 | C13 | H21 | 60.0° | 175.6° |
| C11 | C14 | H22 | H23 | 120.0° | 120.0° |
| C11 | C14 | H22 | H24 | 120.0° | 120.0° |
| C11 | C14 | H23 | H24 | 120.0° | 120.0° |
| O51 | C12 | H17 | H18 | 115.7° | 120.0° |
| H10A | C10 | C8 | H12 | 60.0° | 60.0° |
| H10A | C10 | C8 | H13 | 180.0° | 180.0° |
| H12 | C8 | N2 | H14 | 120.0° | 119.9° |
| H13 | C8 | N2 | H14 | 120.0° | 120.0° |
| H15 | C101 | O4 | H16 | 141.7° | 180.0° |
| H17 | C12 | O51 | H25 | 60.0° | 60.0° |
| H18 | C12 | O51 | H25 | 60.0° | 59.9° |
| H19 | C13 | H20 | H21 | 120.0° | 120.0° |
| H22 | C14 | H23 | H24 | 120.0° | 120.1° |
