OEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| F3 | C3 | sing | 1.40Å | 1.37Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | C4 | sing | 1.46Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | N5 | sing | 1.46Å | 1.47Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | C51 | sing | 1.35Å | 1.34Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O6 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.33Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C7 | O7 | doub | 1.21Å | 1.32Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | O9 | sing | 1.43Å | 1.44Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| N42 | N41 | doub | 1.12Å | 1.17Å | |
| N42 | HN42 | sing | 0.97Å | 1.00Å | |
| C51 | O52 | doub | 1.21Å | 1.22Å | |
| C51 | C52 | sing | 1.51Å | 1.50Å | |
| C54 | C52 | sing | 1.53Å | 1.52Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| C53 | H53B | sing | 1.09Å | 1.10Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| C54 | H54B | sing | 1.09Å | 1.10Å | |
| N4 | N41 | doub | 1.12Å | 1.39Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 120.4° | 120.0° |
| O1A | C1 | C2 | 120.0° | 120.0° |
| O1B | C1 | C2 | 119.6° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C1 | C2 | O6 | 106.8° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.5° |
| C3 | C2 | O6 | 109.0° | 109.4° |
| C3 | C2 | H2 | 110.0° | 109.5° |
| C2 | C3 | F3 | 109.8° | 109.6° |
| C2 | C3 | C4 | 109.5° | 109.2° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| O6 | C2 | H2 | 111.3° | 109.5° |
| C2 | O6 | C6 | 117.9° | 114.1° |
| F3 | C3 | C4 | 110.1° | 109.5° |
| F3 | C3 | H3 | 110.5° | 109.6° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| C3 | C4 | N4 | 111.8° | 109.6° |
| C3 | C4 | C5 | 109.8° | 109.0° |
| C3 | C4 | H4 | 108.1° | 109.5° |
| N4 | C4 | C5 | 109.9° | 109.5° |
| N4 | C4 | H4 | 109.0° | 109.6° |
| C4 | N4 | N41 | 121.4° | 120.1° |
| C5 | C4 | H4 | 108.1° | 109.5° |
| C4 | C5 | C6 | 110.1° | 109.1° |
| C4 | C5 | N5 | 106.2° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C6 | C5 | N5 | 114.5° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | O6 | 121.8° | 109.4° |
| C5 | C6 | C7 | 122.1° | 109.5° |
| C5 | C6 | H6 | 90.2° | 109.5° |
| N5 | C5 | H5 | 109.1° | 109.6° |
| C5 | N5 | C51 | 123.7° | 120.0° |
| C5 | N5 | HN5 | 118.2° | 120.1° |
| C51 | N5 | HN5 | 118.2° | 120.0° |
| N5 | C51 | O52 | 124.2° | 120.0° |
| N5 | C51 | C52 | 117.9° | 120.0° |
| O6 | C6 | C7 | 116.0° | 109.5° |
| O6 | C6 | H6 | 90.2° | 109.5° |
| C7 | C6 | H6 | 90.3° | 109.5° |
| C6 | C7 | C8 | 124.6° | 120.0° |
| C6 | C7 | O7 | 120.1° | 120.0° |
| C8 | C7 | O7 | 115.2° | 120.0° |
| C7 | C8 | C9 | 108.3° | 109.5° |
| C7 | C8 | O8 | 108.6° | 109.5° |
| C7 | C8 | H8 | 110.7° | 109.5° |
| C9 | C8 | O8 | 107.2° | 109.5° |
| C9 | C8 | H8 | 110.2° | 109.5° |
| C8 | C9 | O9 | 111.8° | 109.4° |
| C8 | C9 | H9 | 108.9° | 109.5° |
| C8 | C9 | H9A | 108.9° | 109.5° |
| O8 | C8 | H8 | 111.7° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O9 | C9 | H9 | 108.9° | 109.4° |
| O9 | C9 | H9A | 108.9° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| N41 | N42 | HN42 | 112.0° | 120.0° |
| N42 | N41 | N4 | 178.3° | 179.9° |
| O52 | C51 | C52 | 117.8° | 120.0° |
| C51 | C52 | C54 | 108.5° | 109.5° |
| C51 | C52 | C53 | 110.0° | 109.5° |
| C51 | C52 | H52 | 109.3° | 109.5° |
| C54 | C52 | C53 | 110.8° | 109.4° |
| C54 | C52 | H52 | 109.1° | 109.5° |
| C52 | C54 | H54 | 109.5° | 109.4° |
| C52 | C54 | H54A | 109.4° | 109.5° |
| C52 | C54 | H54B | 109.5° | 109.5° |
| C53 | C52 | H52 | 108.9° | 109.5° |
| C52 | C53 | H53 | 109.5° | 109.5° |
| C52 | C53 | H53A | 109.5° | 109.5° |
| C52 | C53 | H53B | 109.5° | 109.4° |
| H53 | C53 | H53A | 109.5° | 109.5° |
| H53 | C53 | H53B | 109.4° | 109.5° |
| H53A | C53 | H53B | 109.5° | 109.5° |
| H54 | C54 | H54A | 109.5° | 109.5° |
| H54 | C54 | H54B | 109.5° | 109.5° |
| H54A | C54 | H54B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 179.6° | 179.7° |
| O1A | C1 | C2 | C3 | 9.1° | 115.3° |
| O1A | C1 | C2 | O6 | 127.1° | 4.7° |
| O1A | C1 | C2 | H2 | 112.0° | 124.7° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.3° |
| O1B | C1 | C2 | C3 | 170.5° | 65.1° |
| O1B | C1 | C2 | O6 | 52.6° | 175.0° |
| O1B | C1 | C2 | H2 | 68.4° | 55.0° |
| C1 | C2 | C3 | O6 | 116.6° | 120.0° |
| C1 | C2 | C3 | H2 | 121.2° | 120.0° |
| C1 | C2 | O6 | H2 | 120.2° | 120.0° |
| C1 | C2 | C3 | F3 | 59.9° | 62.5° |
| C1 | C2 | C3 | C4 | 179.1° | 177.6° |
| C1 | C2 | C3 | H3 | 60.9° | 57.7° |
| C1 | C2 | O6 | C6 | 161.2° | 178.9° |
| C2 | C1 | O1B | HO1B | 179.6° | 180.0° |
| C3 | C2 | O6 | H2 | 121.5° | 120.0° |
| C2 | C3 | F3 | C4 | 120.6° | 119.7° |
| C2 | C3 | F3 | H3 | 119.6° | 120.2° |
| C2 | C3 | C4 | H3 | 118.2° | 119.9° |
| C2 | C3 | C4 | N4 | 171.8° | 176.8° |
| C2 | C3 | C4 | C5 | 66.0° | 57.0° |
| C2 | C3 | C4 | H4 | 51.8° | 62.9° |
| C3 | C2 | O6 | C6 | 42.9° | 61.1° |
| O6 | C2 | C3 | F3 | 176.5° | 177.5° |
| O6 | C2 | C3 | C4 | 62.5° | 57.6° |
| O6 | C2 | C3 | H3 | 55.7° | 62.3° |
| C2 | O6 | C6 | C5 | 27.9° | 61.1° |
| C2 | O6 | C6 | C7 | 152.8° | 178.9° |
| C2 | O6 | C6 | H6 | 62.4° | 58.8° |
| H2 | C2 | C3 | F3 | 61.3° | 57.5° |
| H2 | C2 | C3 | C4 | 59.7° | 62.4° |
| H2 | C2 | C3 | H3 | 177.9° | 177.8° |
| H2 | C2 | O6 | C6 | 78.6° | 58.8° |
| F3 | C3 | C4 | H3 | 121.1° | 120.2° |
| F3 | C3 | C4 | N4 | 51.0° | 63.2° |
| F3 | C3 | C4 | C5 | 173.3° | 176.9° |
| F3 | C3 | C4 | H4 | 69.0° | 57.1° |
| C3 | C4 | N4 | C5 | 122.2° | 119.6° |
| C3 | C4 | N4 | H4 | 119.4° | 120.2° |
| C3 | C4 | C5 | H4 | 117.7° | 119.8° |
| C3 | C4 | C5 | C6 | 46.3° | 57.0° |
| C3 | C4 | C5 | N5 | 170.8° | 176.8° |
| C3 | C4 | C5 | H5 | 72.1° | 62.9° |
| C3 | C4 | N4 | N41 | 25.5° | 65.0° |
| H3 | C3 | C4 | N4 | 70.0° | 57.0° |
| H3 | C3 | C4 | C5 | 52.2° | 62.9° |
| H3 | C3 | C4 | H4 | 170.0° | 177.3° |
| N4 | C4 | C5 | H4 | 118.9° | 120.3° |
| N4 | C4 | C5 | C6 | 169.7° | 176.9° |
| N4 | C4 | C5 | N5 | 65.8° | 63.3° |
| N4 | C4 | C5 | H5 | 51.3° | 57.0° |
| C4 | N4 | N41 | N42 | 173.2° | 3.8° |
| C4 | C5 | C6 | N5 | 119.5° | 119.9° |
| C4 | C5 | C6 | H5 | 118.4° | 119.9° |
| C4 | C5 | N5 | H5 | 116.7° | 120.2° |
| C4 | C5 | N5 | C51 | 132.8° | 90.1° |
| C4 | C5 | N5 | HN5 | 47.3° | 89.9° |
| C4 | C5 | C6 | O6 | 28.5° | 57.6° |
| C4 | C5 | C6 | C7 | 152.3° | 177.6° |
| C4 | C5 | C6 | H6 | 61.8° | 62.4° |
| C5 | C4 | N4 | N41 | 96.7° | 175.5° |
| H4 | C4 | C5 | C6 | 71.4° | 62.8° |
| H4 | C4 | C5 | N5 | 53.0° | 57.0° |
| H4 | C4 | C5 | H5 | 170.2° | 177.3° |
| H4 | C4 | N4 | N41 | 144.9° | 55.2° |
| C6 | C5 | N5 | H5 | 121.6° | 120.2° |
| C6 | C5 | N5 | C51 | 105.6° | 150.2° |
| C6 | C5 | N5 | HN5 | 74.4° | 29.7° |
| C5 | C6 | O6 | C7 | 179.3° | 120.0° |
| C5 | C6 | O6 | H6 | 90.3° | 120.0° |
| C5 | C6 | C7 | H6 | 90.4° | 120.0° |
| C5 | C6 | C7 | C8 | 178.1° | 85.3° |
| C5 | C6 | C7 | O7 | 0.9° | 94.7° |
| C5 | N5 | C51 | HN5 | 180.0° | 180.0° |
| N5 | C5 | C6 | O6 | 148.1° | 177.5° |
| N5 | C5 | C6 | C7 | 32.7° | 62.6° |
| N5 | C5 | C6 | H6 | 57.7° | 57.5° |
| C5 | N5 | C51 | O52 | 3.2° | 5.3° |
| C5 | N5 | C51 | C52 | 173.9° | 174.7° |
| H5 | C5 | N5 | C51 | 16.1° | 30.1° |
| H5 | C5 | N5 | HN5 | 163.9° | 149.9° |
| H5 | C5 | C6 | O6 | 89.9° | 62.3° |
| H5 | C5 | C6 | C7 | 89.3° | 57.7° |
| H5 | C5 | C6 | H6 | 179.8° | 177.7° |
| N5 | C51 | O52 | C52 | 177.1° | 180.0° |
| N5 | C51 | C52 | C54 | 115.2° | 173.2° |
| N5 | C51 | C52 | C53 | 123.4° | 66.8° |
| N5 | C51 | C52 | H52 | 3.8° | 53.2° |
| HN5 | N5 | C51 | O52 | 176.8° | 174.8° |
| HN5 | N5 | C51 | C52 | 6.1° | 5.3° |
| O6 | C6 | C7 | H6 | 90.4° | 120.0° |
| O6 | C6 | C7 | C8 | 2.6° | 34.6° |
| O6 | C6 | C7 | O7 | 179.9° | 145.3° |
| C6 | C7 | C8 | O7 | 177.4° | 180.0° |
| C6 | C7 | C8 | C9 | 77.0° | 80.8° |
| C6 | C7 | C8 | O8 | 166.9° | 159.2° |
| C6 | C7 | C8 | H8 | 43.9° | 39.2° |
| H6 | C6 | C7 | C8 | 87.7° | 154.7° |
| H6 | C6 | C7 | O7 | 89.5° | 25.3° |
| C7 | C8 | C9 | O8 | 117.0° | 120.0° |
| C7 | C8 | C9 | H8 | 121.2° | 120.0° |
| C7 | C8 | O8 | H8 | 122.4° | 120.0° |
| C7 | C8 | O8 | HO8 | 7.9° | 60.0° |
| C7 | C8 | C9 | O9 | 71.0° | 175.2° |
| C7 | C8 | C9 | H9 | 49.4° | 64.9° |
| C7 | C8 | C9 | H9A | 168.7° | 55.1° |
| O7 | C7 | C8 | C9 | 100.4° | 99.2° |
| O7 | C7 | C8 | O8 | 15.7° | 20.8° |
| O7 | C7 | C8 | H8 | 138.7° | 140.9° |
| C9 | C8 | O8 | H8 | 120.8° | 120.0° |
| C9 | C8 | O8 | HO8 | 108.9° | 60.0° |
| C8 | C9 | O9 | H9 | 120.3° | 120.0° |
| C8 | C9 | O9 | H9A | 120.3° | 120.0° |
| C8 | C9 | H9 | H9A | 118.9° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 175.0° |
| O8 | C8 | C9 | O9 | 46.1° | 64.8° |
| O8 | C8 | C9 | H9 | 166.4° | 55.1° |
| O8 | C8 | C9 | H9A | 74.3° | 175.2° |
| H8 | C8 | O8 | HO8 | 130.3° | 180.0° |
| H8 | C8 | C9 | O9 | 167.8° | 55.2° |
| H8 | C8 | C9 | H9 | 71.8° | 175.1° |
| H8 | C8 | C9 | H9A | 47.4° | 64.8° |
| O9 | C9 | H9 | H9A | 119.0° | 120.0° |
| H9 | C9 | O9 | HO9 | 59.6° | 65.0° |
| H9A | C9 | O9 | HO9 | 59.7° | 55.0° |
| HN42 | N42 | N41 | N4 | 0.0° | 93.8° |
| O52 | C51 | C52 | C54 | 67.6° | 6.8° |
| O52 | C51 | C52 | C53 | 53.9° | 113.1° |
| O52 | C51 | C52 | H52 | 173.5° | 126.8° |
| C51 | C52 | C54 | C53 | 121.0° | 120.0° |
| C51 | C52 | C54 | H52 | 119.1° | 120.0° |
| C51 | C52 | C53 | H52 | 119.9° | 120.0° |
| C51 | C52 | C53 | H53 | 180.0° | 55.1° |
| C51 | C52 | C53 | H53A | 60.0° | 64.9° |
| C51 | C52 | C53 | H53B | 60.0° | 175.1° |
| C51 | C52 | C54 | H54 | 180.0° | 60.0° |
| C51 | C52 | C54 | H54A | 60.0° | 180.0° |
| C51 | C52 | C54 | H54B | 60.0° | 60.0° |
| C54 | C52 | C53 | H52 | 120.1° | 120.0° |
| C54 | C52 | C53 | H53 | 59.9° | 175.1° |
| C54 | C52 | C53 | H53A | 180.0° | 55.1° |
| C54 | C52 | C53 | H53B | 60.1° | 64.9° |
| C52 | C54 | H54 | H54A | 120.0° | 120.0° |
| C52 | C54 | H54 | H54B | 120.0° | 120.0° |
| C52 | C54 | H54A | H54B | 120.0° | 120.0° |
| C52 | C53 | H53 | H53A | 120.0° | 120.0° |
| C52 | C53 | H53 | H53B | 120.0° | 119.9° |
| C52 | C53 | H53A | H53B | 120.0° | 120.0° |
| C53 | C52 | C54 | H54 | 59.1° | 180.0° |
| C53 | C52 | C54 | H54A | 61.0° | 60.1° |
| C53 | C52 | C54 | H54B | 179.1° | 60.0° |
| H52 | C52 | C53 | H53 | 60.2° | 64.9° |
| H52 | C52 | C53 | H53A | 59.9° | 175.1° |
| H52 | C52 | C53 | H53B | 179.9° | 55.1° |
| H52 | C52 | C54 | H54 | 60.9° | 60.0° |
| H52 | C52 | C54 | H54A | 179.1° | 59.9° |
| H52 | C52 | C54 | H54B | 59.1° | 180.0° |
| H53 | C53 | H53A | H53B | 120.0° | 120.0° |
| H54 | C54 | H54A | H54B | 120.0° | 120.1° |
