ENW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O4 | sing | 1.34Å | 1.33Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| F4 | C3 | sing | 1.40Å | 1.49Å | |
| O5 | C2 | doub | 1.21Å | 1.23Å | |
| C6 | O4 | sing | 1.45Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N8 | C7 | sing | 1.46Å | 1.44Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | N8 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C71 | sing | 1.53Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O11 | C9 | doub | 1.21Å | 1.21Å | |
| C71 | N2 | sing | 1.46Å | 1.54Å | |
| N2 | C8 | sing | 1.35Å | 1.54Å | |
| N2 | H101 | sing | 0.97Å | 1.00Å | |
| C8 | C91 | sing | 1.51Å | 1.54Å | |
| C8 | O41 | doub | 1.21Å | 1.22Å | |
| C91 | O51 | sing | 1.43Å | 1.43Å | |
| C91 | C101 | sing | 1.53Å | 1.54Å | |
| C101 | C11 | sing | 1.53Å | 1.54Å | |
| C101 | C12 | sing | 1.53Å | 1.54Å | |
| C101 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | O6 | sing | 1.43Å | 1.43Å | |
| C71 | H11 | sing | 1.09Å | 1.10Å | |
| C71 | H12 | sing | 1.09Å | 1.10Å | |
| C91 | H13 | sing | 1.09Å | 1.10Å | |
| O51 | H14 | sing | 0.97Å | 0.95Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| O6 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C2 | C3 | 115.6° | 120.0° |
| O4 | C2 | O5 | 121.1° | 120.0° |
| C2 | O4 | C6 | 111.7° | 117.0° |
| C2 | C3 | H3 | 107.8° | 109.4° |
| C2 | C3 | H3A | 107.8° | 109.4° |
| C2 | C3 | F4 | 114.6° | 109.5° |
| C3 | C2 | O5 | 123.3° | 120.0° |
| H3 | C3 | H3A | 111.1° | 109.4° |
| H3 | C3 | F4 | 107.8° | 109.5° |
| H3A | C3 | F4 | 107.8° | 109.5° |
| O4 | C6 | H6 | 110.9° | 109.5° |
| O4 | C6 | H6A | 110.9° | 109.4° |
| O4 | C6 | C7 | 105.5° | 109.5° |
| H6 | C6 | H6A | 108.1° | 109.5° |
| H6 | C6 | C7 | 110.8° | 109.5° |
| H6A | C6 | C7 | 110.8° | 109.5° |
| C6 | C7 | H7 | 108.3° | 109.5° |
| C6 | C7 | H7A | 108.3° | 109.5° |
| C6 | C7 | N8 | 113.0° | 109.5° |
| H7 | C7 | H7A | 110.6° | 109.5° |
| H7 | C7 | N8 | 108.3° | 109.4° |
| H7A | C7 | N8 | 108.3° | 109.5° |
| C7 | N8 | HN8 | 118.7° | 120.0° |
| C7 | N8 | C9 | 122.6° | 120.0° |
| HN8 | N8 | C9 | 118.7° | 120.0° |
| N8 | C9 | C10 | 119.9° | 120.0° |
| N8 | C9 | O11 | 121.0° | 120.0° |
| C9 | C10 | C71 | 109.5° | 109.4° |
| C9 | C10 | H10 | 109.4° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C10 | C9 | O11 | 119.0° | 120.0° |
| C71 | C10 | H10 | 109.5° | 109.5° |
| C71 | C10 | H10A | 109.5° | 109.4° |
| C10 | C71 | N2 | 120.0° | 109.5° |
| C10 | C71 | H11 | 106.1° | 109.5° |
| C10 | C71 | H12 | 106.1° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| C71 | N2 | C8 | 109.5° | 120.0° |
| C71 | N2 | H101 | 125.3° | 120.0° |
| N2 | C71 | H11 | 106.1° | 109.5° |
| N2 | C71 | H12 | 106.1° | 109.4° |
| C8 | N2 | H101 | 125.3° | 120.0° |
| N2 | C8 | C91 | 109.5° | 120.0° |
| N2 | C8 | O41 | 109.4° | 120.0° |
| C91 | C8 | O41 | 109.6° | 120.0° |
| C8 | C91 | O51 | 109.4° | 109.5° |
| C8 | C91 | C101 | 109.5° | 109.5° |
| C8 | C91 | H13 | 109.5° | 109.5° |
| O51 | C91 | C101 | 109.4° | 109.5° |
| O51 | C91 | H13 | 109.5° | 109.5° |
| C91 | O51 | H14 | 109.5° | 114.0° |
| C91 | C101 | C11 | 109.5° | 109.4° |
| C91 | C101 | C12 | 109.5° | 109.5° |
| C91 | C101 | C13 | 109.4° | 109.5° |
| C101 | C91 | H13 | 109.5° | 109.4° |
| C11 | C101 | C12 | 109.5° | 109.5° |
| C11 | C101 | C13 | 109.5° | 109.5° |
| C101 | C11 | O6 | 120.0° | 109.4° |
| C101 | C11 | H15 | 106.1° | 109.5° |
| C101 | C11 | H16 | 106.1° | 109.5° |
| C12 | C101 | C13 | 109.5° | 109.5° |
| C101 | C12 | H17 | 109.5° | 109.5° |
| C101 | C12 | H18 | 109.5° | 109.5° |
| C101 | C12 | H19 | 109.5° | 109.5° |
| C101 | C13 | H20 | 109.5° | 109.5° |
| C101 | C13 | H21 | 109.5° | 109.4° |
| C101 | C13 | H22 | 109.4° | 109.5° |
| O6 | C11 | H15 | 106.1° | 109.5° |
| O6 | C11 | H16 | 106.1° | 109.4° |
| C11 | O6 | H23 | 109.5° | 114.0° |
| H11 | C71 | H12 | 112.6° | 109.5° |
| H15 | C11 | H16 | 112.6° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H20 | C13 | H22 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C2 | C3 | O5 | 178.5° | 179.7° |
| O4 | C2 | C3 | H3 | 76.8° | 60.0° |
| O4 | C2 | C3 | H3A | 43.1° | 60.0° |
| O4 | C2 | C3 | F4 | 163.1° | 180.0° |
| C2 | O4 | C6 | H6 | 72.2° | 60.0° |
| C2 | O4 | C6 | H6A | 47.8° | 60.0° |
| C2 | O4 | C6 | C7 | 167.8° | 180.0° |
| C2 | C3 | H3 | H3A | 117.9° | 119.9° |
| C2 | C3 | H3 | F4 | 124.2° | 120.0° |
| C2 | C3 | H3A | F4 | 124.2° | 120.0° |
| C3 | C2 | O4 | C6 | 168.0° | 180.0° |
| H3 | C3 | H3A | F4 | 117.9° | 120.0° |
| H3 | C3 | C2 | O5 | 101.7° | 119.7° |
| H3A | C3 | C2 | O5 | 138.4° | 120.4° |
| F4 | C3 | C2 | O5 | 18.4° | 0.3° |
| O5 | C2 | O4 | C6 | 13.5° | 0.3° |
| O4 | C6 | H6 | H6A | 121.7° | 120.0° |
| O4 | C6 | H6 | C7 | 116.7° | 120.0° |
| O4 | C6 | H6A | C7 | 116.8° | 120.0° |
| O4 | C6 | C7 | H7 | 66.8° | 175.0° |
| O4 | C6 | C7 | H7A | 53.2° | 55.0° |
| O4 | C6 | C7 | N8 | 173.2° | 65.1° |
| H6 | C6 | H6A | C7 | 121.6° | 120.0° |
| H6 | C6 | C7 | H7 | 173.2° | 65.0° |
| H6 | C6 | C7 | H7A | 66.8° | 175.0° |
| H6 | C6 | C7 | N8 | 53.1° | 55.0° |
| H6A | C6 | C7 | H7 | 53.2° | 55.1° |
| H6A | C6 | C7 | H7A | 173.2° | 65.0° |
| H6A | C6 | C7 | N8 | 66.8° | 175.0° |
| C6 | C7 | H7 | H7A | 118.6° | 120.0° |
| C6 | C7 | H7 | N8 | 122.9° | 119.9° |
| C6 | C7 | H7A | N8 | 122.9° | 120.0° |
| C6 | C7 | N8 | HN8 | 1.0° | 0.1° |
| C6 | C7 | N8 | C9 | 179.0° | 180.0° |
| H7 | C7 | H7A | N8 | 118.6° | 120.0° |
| H7 | C7 | N8 | HN8 | 119.1° | 120.0° |
| H7 | C7 | N8 | C9 | 60.9° | 60.1° |
| H7A | C7 | N8 | HN8 | 120.9° | 119.9° |
| H7A | C7 | N8 | C9 | 59.1° | 60.0° |
| C7 | N8 | HN8 | C9 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 1.8° | 180.0° |
| C7 | N8 | C9 | O11 | 179.0° | 0.1° |
| HN8 | N8 | C9 | C10 | 178.2° | 0.1° |
| HN8 | N8 | C9 | O11 | 1.0° | 180.0° |
| N8 | C9 | C10 | O11 | 179.3° | 180.0° |
| N8 | C9 | C10 | C71 | 179.3° | 179.9° |
| N8 | C9 | C10 | H10 | 59.3° | 60.1° |
| N8 | C9 | C10 | H10A | 60.7° | 60.0° |
| C9 | C10 | C71 | H10 | 120.0° | 120.0° |
| C9 | C10 | C71 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 120.0° | 120.1° |
| C9 | C10 | C71 | N2 | 180.0° | 180.0° |
| C9 | C10 | C71 | H11 | 60.0° | 60.0° |
| C9 | C10 | C71 | H12 | 60.0° | 60.0° |
| C71 | C10 | H10 | H10A | 120.0° | 120.0° |
| C71 | C10 | C9 | O11 | 0.0° | 0.0° |
| C10 | C71 | N2 | H11 | 120.0° | 120.0° |
| C10 | C71 | N2 | H12 | 120.0° | 120.0° |
| C10 | C71 | N2 | C8 | 171.6° | 179.9° |
| C10 | C71 | N2 | H101 | 8.4° | 0.0° |
| C10 | C71 | H11 | H12 | 115.6° | 120.0° |
| H10 | C10 | C9 | O11 | 120.0° | 120.0° |
| H10 | C10 | C71 | N2 | 60.0° | 60.0° |
| H10 | C10 | C71 | H11 | 180.0° | 180.0° |
| H10 | C10 | C71 | H12 | 60.0° | 59.9° |
| H10A | C10 | C9 | O11 | 120.1° | 120.0° |
| H10A | C10 | C71 | N2 | 60.0° | 60.0° |
| H10A | C10 | C71 | H11 | 60.0° | 60.0° |
| H10A | C10 | C71 | H12 | 180.0° | 180.0° |
| C71 | N2 | C8 | H101 | 180.0° | 179.9° |
| C71 | N2 | C8 | C91 | 125.4° | 175.0° |
| C71 | N2 | C8 | O41 | 5.3° | 5.1° |
| N2 | C71 | H11 | H12 | 115.7° | 119.9° |
| N2 | C8 | C91 | O41 | 120.0° | 179.9° |
| N2 | C8 | C91 | O51 | 96.1° | 7.1° |
| N2 | C8 | C91 | C101 | 144.0° | 112.9° |
| C8 | N2 | C71 | H11 | 51.6° | 60.0° |
| C8 | N2 | C71 | H12 | 68.4° | 60.0° |
| N2 | C8 | C91 | H13 | 24.0° | 127.2° |
| H101 | N2 | C8 | C91 | 54.6° | 4.9° |
| H101 | N2 | C8 | O41 | 174.7° | 175.0° |
| H101 | N2 | C71 | H11 | 128.4° | 120.0° |
| H101 | N2 | C71 | H12 | 111.6° | 120.0° |
| C8 | C91 | O51 | C101 | 120.0° | 120.0° |
| C8 | C91 | O51 | H13 | 120.0° | 120.0° |
| C8 | C91 | C101 | H13 | 120.0° | 120.0° |
| C8 | C91 | C101 | C11 | 159.5° | 174.6° |
| C8 | C91 | C101 | C12 | 80.4° | 54.6° |
| C8 | C91 | C101 | C13 | 39.6° | 65.4° |
| C8 | C91 | O51 | H14 | 12.0° | 60.0° |
| O41 | C8 | C91 | O51 | 23.9° | 172.9° |
| O41 | C8 | C91 | C101 | 96.0° | 67.1° |
| O41 | C8 | C91 | H13 | 144.0° | 52.9° |
| O51 | C91 | C101 | H13 | 120.0° | 120.0° |
| O51 | C91 | C101 | C11 | 80.5° | 54.6° |
| O51 | C91 | C101 | C12 | 39.5° | 65.4° |
| O51 | C91 | C101 | C13 | 159.5° | 174.5° |
| C91 | C101 | C11 | C12 | 120.0° | 120.0° |
| C91 | C101 | C11 | C13 | 119.9° | 120.0° |
| C91 | C101 | C12 | C13 | 120.0° | 120.0° |
| C91 | C101 | C11 | O6 | 179.9° | 180.0° |
| C101 | C91 | O51 | H14 | 107.9° | 60.0° |
| C91 | C101 | C11 | H15 | 59.9° | 60.0° |
| C91 | C101 | C11 | H16 | 60.1° | 60.0° |
| C91 | C101 | C12 | H17 | 180.0° | 60.0° |
| C91 | C101 | C12 | H18 | 60.0° | 180.0° |
| C91 | C101 | C12 | H19 | 60.0° | 60.0° |
| C91 | C101 | C13 | H20 | 180.0° | 53.6° |
| C91 | C101 | C13 | H21 | 60.0° | 173.6° |
| C91 | C101 | C13 | H22 | 60.0° | 66.4° |
| C11 | C101 | C12 | C13 | 120.0° | 120.0° |
| C101 | C11 | O6 | H15 | 120.0° | 120.0° |
| C101 | C11 | O6 | H16 | 120.0° | 119.9° |
| C11 | C101 | C91 | H13 | 39.5° | 65.4° |
| C101 | C11 | H15 | H16 | 115.7° | 120.0° |
| C11 | C101 | C12 | H17 | 60.0° | 180.0° |
| C11 | C101 | C12 | H18 | 60.0° | 60.0° |
| C11 | C101 | C12 | H19 | 180.0° | 60.0° |
| C11 | C101 | C13 | H20 | 60.0° | 66.4° |
| C11 | C101 | C13 | H21 | 180.0° | 53.6° |
| C11 | C101 | C13 | H22 | 60.0° | 173.6° |
| C101 | C11 | O6 | H23 | 180.0° | 180.0° |
| C12 | C101 | C11 | O6 | 60.0° | 60.0° |
| C12 | C101 | C91 | H13 | 159.5° | 174.6° |
| C12 | C101 | C11 | H15 | 180.0° | 180.0° |
| C12 | C101 | C11 | H16 | 60.0° | 60.0° |
| C101 | C12 | H17 | H18 | 120.0° | 120.0° |
| C101 | C12 | H17 | H19 | 120.0° | 120.0° |
| C101 | C12 | H18 | H19 | 120.0° | 120.0° |
| C12 | C101 | C13 | H20 | 60.0° | 173.6° |
| C12 | C101 | C13 | H21 | 60.0° | 66.4° |
| C12 | C101 | C13 | H22 | 180.0° | 53.6° |
| C13 | C101 | C11 | O6 | 60.0° | 60.1° |
| C13 | C101 | C91 | H13 | 80.5° | 54.5° |
| C13 | C101 | C11 | H15 | 60.0° | 59.9° |
| C13 | C101 | C11 | H16 | 180.0° | 180.0° |
| C13 | C101 | C12 | H17 | 60.0° | 60.0° |
| C13 | C101 | C12 | H18 | 180.0° | 60.0° |
| C13 | C101 | C12 | H19 | 59.9° | 180.0° |
| C101 | C13 | H20 | H21 | 120.0° | 120.0° |
| C101 | C13 | H20 | H22 | 120.0° | 120.0° |
| C101 | C13 | H21 | H22 | 120.0° | 120.0° |
| O6 | C11 | H15 | H16 | 115.7° | 120.0° |
| H13 | C91 | O51 | H14 | 132.1° | 180.0° |
| H15 | C11 | O6 | H23 | 60.0° | 60.0° |
| H16 | C11 | O6 | H23 | 60.0° | 60.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H20 | C13 | H21 | H22 | 120.0° | 120.0° |
