5NF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C2 | sing | 1.53Å | 1.54Å | |
| O4 | C5 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | O3 | sing | 1.45Å | 1.40Å | |
| C2 | O1 | sing | 1.43Å | 1.37Å | |
| C2 | C3 | sing | 1.55Å | 1.61Å | |
| C5 | C4 | sing | 1.50Å | 1.56Å | |
| C5 | N2 | sing | 1.34Å | 1.39Å | |
| C3 | C4 | sing | 1.54Å | 1.57Å | |
| C3 | O2 | sing | 1.43Å | 1.41Å | |
| O3 | C4 | sing | 1.44Å | 1.43Å | |
| C4 | N1 | sing | 1.45Å | 1.44Å | |
| N2 | C7 | sing | 1.46Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C8 | sing | 1.53Å | 1.54Å | |
| N1 | C6 | sing | 1.34Å | 1.37Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.50Å | 1.56Å | |
| C6 | O5 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C2 | C1 | 111.6° | 110.5° |
| C12 | C2 | O1 | 109.3° | 110.5° |
| C12 | C2 | C3 | 115.0° | 110.6° |
| C2 | C12 | H9 | 109.5° | 109.5° |
| C2 | C12 | H10 | 109.5° | 109.5° |
| C2 | C12 | H11 | 109.5° | 109.5° |
| O4 | C5 | C4 | 120.1° | 118.8° |
| O4 | C5 | N2 | 119.0° | 118.8° |
| C2 | C1 | O3 | 108.2° | 104.8° |
| C1 | C2 | O1 | 109.2° | 110.5° |
| C1 | C2 | C3 | 103.2° | 104.0° |
| C2 | C1 | H1 | 109.8° | 110.3° |
| C2 | C1 | H2 | 109.8° | 110.3° |
| C1 | O3 | C4 | 113.1° | 105.3° |
| O3 | C1 | H1 | 109.8° | 110.4° |
| O3 | C1 | H2 | 109.8° | 110.3° |
| O1 | C2 | C3 | 108.2° | 110.5° |
| C2 | O1 | H19 | 109.5° | 114.0° |
| C2 | C3 | C4 | 104.6° | 104.0° |
| C2 | C3 | O2 | 112.0° | 110.5° |
| C2 | C3 | H3 | 109.9° | 110.5° |
| C4 | C5 | N2 | 121.0° | 122.5° |
| C5 | C4 | C3 | 117.6° | 109.8° |
| C5 | C4 | O3 | 102.8° | 110.0° |
| C5 | C4 | N1 | 109.2° | 111.8° |
| C5 | N2 | C7 | 126.8° | 122.8° |
| C5 | N2 | H18 | 116.6° | 118.6° |
| C4 | C3 | O2 | 106.8° | 110.6° |
| C3 | C4 | O3 | 105.0° | 105.1° |
| C3 | C4 | N1 | 112.7° | 109.9° |
| C4 | C3 | H3 | 110.4° | 110.6° |
| O2 | C3 | H3 | 112.8° | 110.5° |
| C3 | O2 | H20 | 109.5° | 114.1° |
| O3 | C4 | N1 | 108.6° | 110.0° |
| C4 | N1 | C6 | 128.1° | 122.6° |
| C4 | N1 | H17 | 115.9° | 118.7° |
| N2 | C7 | C8 | 114.7° | 109.1° |
| N2 | C7 | C6 | 108.9° | 111.4° |
| N2 | C7 | H12 | 108.2° | 109.0° |
| C7 | N2 | H18 | 116.6° | 118.5° |
| C9 | C8 | C10 | 109.5° | 109.4° |
| C9 | C8 | C7 | 110.1° | 109.5° |
| C9 | C8 | H13 | 108.2° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.5° | 109.4° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| C11 | C10 | C8 | 112.5° | 109.5° |
| C11 | C10 | H4 | 108.7° | 109.5° |
| C11 | C10 | H5 | 108.7° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C8 | C7 | 112.3° | 109.5° |
| C8 | C10 | H4 | 108.7° | 109.5° |
| C8 | C10 | H5 | 108.7° | 109.4° |
| C10 | C8 | H13 | 108.4° | 109.4° |
| N1 | C6 | C7 | 121.0° | 122.7° |
| N1 | C6 | O5 | 115.9° | 118.7° |
| C6 | N1 | H17 | 115.9° | 118.7° |
| C8 | C7 | C6 | 110.5° | 109.1° |
| C8 | C7 | H12 | 107.1° | 109.1° |
| C7 | C8 | H13 | 108.2° | 109.5° |
| C7 | C6 | O5 | 123.2° | 118.6° |
| C6 | C7 | H12 | 107.1° | 109.1° |
| H1 | C1 | H2 | 109.5° | 110.5° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.4° | 109.4° |
| H6 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.4° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C2 | C1 | O1 | 121.0° | 122.6° |
| C12 | C2 | C1 | C3 | 124.1° | 118.8° |
| C12 | C2 | C1 | O3 | 140.2° | 142.7° |
| C12 | C2 | O1 | C3 | 126.0° | 122.8° |
| C12 | C2 | C3 | C4 | 124.1° | 118.9° |
| C12 | C2 | C3 | O2 | 120.7° | 122.5° |
| C12 | C2 | C1 | H1 | 20.4° | 23.8° |
| C12 | C2 | C1 | H2 | 100.0° | 98.5° |
| C12 | C2 | C3 | H3 | 5.6° | 0.2° |
| C2 | C12 | H9 | H10 | 120.0° | 120.0° |
| C2 | C12 | H9 | H11 | 120.0° | 120.0° |
| C2 | C12 | H10 | H11 | 120.0° | 120.0° |
| C12 | C2 | O1 | H19 | 180.0° | 61.2° |
| O4 | C5 | C4 | N2 | 179.9° | 179.9° |
| O4 | C5 | C4 | C3 | 32.7° | 38.5° |
| O4 | C5 | C4 | O3 | 82.0° | 76.7° |
| O4 | C5 | C4 | N1 | 162.8° | 160.8° |
| O4 | C5 | N2 | C7 | 180.0° | 179.6° |
| O4 | C5 | N2 | H18 | 0.0° | 0.4° |
| C2 | C1 | O3 | H1 | 119.8° | 118.8° |
| C2 | C1 | O3 | H2 | 119.8° | 118.8° |
| C1 | C2 | O1 | C3 | 111.7° | 114.6° |
| C1 | C2 | C3 | C4 | 2.3° | 0.1° |
| C1 | C2 | C3 | O2 | 117.6° | 118.8° |
| C2 | C1 | O3 | C4 | 26.2° | 40.3° |
| C2 | C1 | H1 | H2 | 120.6° | 122.3° |
| C1 | C2 | C3 | H3 | 116.2° | 118.5° |
| C1 | C2 | C12 | H9 | 180.0° | 58.5° |
| C1 | C2 | C12 | H10 | 60.0° | 178.5° |
| C1 | C2 | C12 | H11 | 60.0° | 61.4° |
| C1 | C2 | O1 | H19 | 57.7° | 61.5° |
| O3 | C1 | C2 | O1 | 98.9° | 94.7° |
| O3 | C1 | C2 | C3 | 16.1° | 23.9° |
| C1 | O3 | C4 | C5 | 99.8° | 77.9° |
| C1 | O3 | C4 | C3 | 23.8° | 40.3° |
| C1 | O3 | C4 | N1 | 144.5° | 158.5° |
| O3 | C1 | H1 | H2 | 120.6° | 122.3° |
| O1 | C2 | C3 | C4 | 113.4° | 118.5° |
| O1 | C2 | C3 | O2 | 1.9° | 0.2° |
| O1 | C2 | C1 | H1 | 141.3° | 146.4° |
| O1 | C2 | C1 | H2 | 21.0° | 24.1° |
| O1 | C2 | C3 | H3 | 128.2° | 122.8° |
| O1 | C2 | C12 | H9 | 59.1° | 178.8° |
| O1 | C2 | C12 | H10 | 60.9° | 58.8° |
| O1 | C2 | C12 | H11 | 179.1° | 61.2° |
| C2 | C3 | C4 | C5 | 101.8° | 94.5° |
| C2 | C3 | C4 | O2 | 118.8° | 118.6° |
| C2 | C3 | C4 | H3 | 118.1° | 118.6° |
| C2 | C3 | O2 | H3 | 124.6° | 122.6° |
| C2 | C3 | C4 | O3 | 11.7° | 23.8° |
| C2 | C3 | C4 | N1 | 129.8° | 142.1° |
| C3 | C2 | C1 | H1 | 103.7° | 95.0° |
| C3 | C2 | C1 | H2 | 135.9° | 142.7° |
| C3 | C2 | C12 | H9 | 62.9° | 56.2° |
| C3 | C2 | C12 | H10 | 177.1° | 63.9° |
| C3 | C2 | C12 | H11 | 57.1° | 176.1° |
| C3 | C2 | O1 | H19 | 54.0° | 176.1° |
| C2 | C3 | O2 | H20 | 180.0° | 61.4° |
| C5 | C4 | C3 | O3 | 113.5° | 118.2° |
| C5 | C4 | C3 | N1 | 128.4° | 123.5° |
| C5 | C4 | C3 | O2 | 139.4° | 146.9° |
| C5 | C4 | O3 | N1 | 115.7° | 123.6° |
| C4 | C5 | N2 | C7 | 0.0° | 0.3° |
| C5 | C4 | N1 | C6 | 17.0° | 19.0° |
| C5 | C4 | C3 | H3 | 16.3° | 24.2° |
| C5 | C4 | N1 | H17 | 163.0° | 161.1° |
| C4 | C5 | N2 | H18 | 179.9° | 179.6° |
| N2 | C5 | C4 | C3 | 147.2° | 141.6° |
| N2 | C5 | C4 | O3 | 98.1° | 103.3° |
| N2 | C5 | C4 | N1 | 17.1° | 19.2° |
| C5 | N2 | C7 | H18 | 180.0° | 179.9° |
| C5 | N2 | C7 | C8 | 107.2° | 101.2° |
| C5 | N2 | C7 | C6 | 17.2° | 19.3° |
| C5 | N2 | C7 | H12 | 133.3° | 139.8° |
| C4 | C3 | O2 | H3 | 121.5° | 122.8° |
| C3 | C4 | O3 | N1 | 120.8° | 118.2° |
| C3 | C4 | N1 | C6 | 149.7° | 141.3° |
| C3 | C4 | N1 | H17 | 30.3° | 38.8° |
| C4 | C3 | O2 | H20 | 66.1° | 176.0° |
| O2 | C3 | C4 | O3 | 107.1° | 94.8° |
| O2 | C3 | C4 | N1 | 10.9° | 23.4° |
| O3 | C4 | N1 | C6 | 94.4° | 103.5° |
| C4 | O3 | C1 | H1 | 93.6° | 78.5° |
| C4 | O3 | C1 | H2 | 146.0° | 159.1° |
| O3 | C4 | C3 | H3 | 129.8° | 142.4° |
| O3 | C4 | N1 | H17 | 85.6° | 76.4° |
| C4 | N1 | C6 | H17 | 180.0° | 179.9° |
| C4 | N1 | C6 | C7 | 0.4° | 0.1° |
| C4 | N1 | C6 | O5 | 180.0° | 179.8° |
| N1 | C4 | C3 | H3 | 112.1° | 99.3° |
| N2 | C7 | C8 | C9 | 56.3° | 178.0° |
| N2 | C7 | C8 | C10 | 66.0° | 58.0° |
| N2 | C7 | C6 | N1 | 17.6° | 19.5° |
| N2 | C7 | C8 | C6 | 123.6° | 121.9° |
| N2 | C7 | C8 | H12 | 120.1° | 119.0° |
| N2 | C7 | C6 | H12 | 116.8° | 120.4° |
| N2 | C7 | C6 | O5 | 162.8° | 160.4° |
| N2 | C7 | C8 | H13 | 174.4° | 61.9° |
| C9 | C8 | C10 | C11 | 69.1° | 65.0° |
| C9 | C8 | C10 | C7 | 122.7° | 120.0° |
| C9 | C8 | C10 | H13 | 117.8° | 119.9° |
| C9 | C8 | C7 | H13 | 118.1° | 120.0° |
| C9 | C8 | C7 | C6 | 179.9° | 60.0° |
| C9 | C8 | C10 | H4 | 170.5° | 175.0° |
| C9 | C8 | C10 | H5 | 51.4° | 55.1° |
| C9 | C8 | C7 | H12 | 63.8° | 59.0° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C8 | C9 | H14 | H16 | 120.0° | 120.0° |
| C8 | C9 | H15 | H16 | 120.0° | 120.0° |
| C11 | C10 | C8 | H4 | 120.4° | 120.0° |
| C11 | C10 | C8 | H5 | 120.4° | 120.0° |
| C11 | C10 | C8 | C7 | 168.2° | 175.0° |
| C11 | C10 | H4 | H5 | 118.6° | 120.0° |
| C10 | C11 | H6 | H7 | 120.0° | 120.0° |
| C10 | C11 | H6 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H8 | 120.0° | 120.1° |
| C11 | C10 | C8 | H13 | 48.7° | 55.0° |
| C10 | C8 | C7 | H13 | 119.6° | 120.0° |
| C10 | C8 | C7 | C6 | 57.5° | 180.0° |
| C8 | C10 | H4 | H5 | 118.6° | 119.9° |
| C8 | C10 | C11 | H6 | 180.0° | 60.0° |
| C8 | C10 | C11 | H7 | 60.0° | 60.0° |
| C8 | C10 | C11 | H8 | 60.0° | 180.0° |
| C10 | C8 | C7 | H12 | 173.8° | 60.9° |
| C10 | C8 | C9 | H14 | 180.0° | 60.0° |
| C10 | C8 | C9 | H15 | 60.0° | 180.0° |
| C10 | C8 | C9 | H16 | 60.0° | 60.0° |
| N1 | C6 | C7 | C8 | 109.3° | 101.0° |
| N1 | C6 | C7 | O5 | 179.6° | 179.9° |
| N1 | C6 | C7 | H12 | 134.4° | 139.9° |
| C8 | C7 | C6 | H12 | 116.3° | 119.1° |
| C8 | C7 | C6 | O5 | 70.3° | 79.1° |
| C7 | C8 | C10 | H4 | 47.8° | 55.0° |
| C7 | C8 | C10 | H5 | 71.3° | 65.0° |
| C7 | C8 | C9 | H14 | 56.0° | 180.0° |
| C7 | C8 | C9 | H15 | 64.0° | 60.0° |
| C7 | C8 | C9 | H16 | 176.1° | 60.0° |
| C8 | C7 | N2 | H18 | 72.8° | 78.9° |
| C6 | C7 | C8 | H13 | 62.1° | 60.0° |
| C7 | C6 | N1 | H17 | 179.6° | 179.8° |
| C6 | C7 | N2 | H18 | 162.8° | 160.6° |
| O5 | C6 | C7 | H12 | 46.0° | 40.0° |
| O5 | C6 | N1 | H17 | 0.0° | 0.3° |
| H3 | C3 | O2 | H20 | 55.4° | 61.2° |
| H4 | C10 | C11 | H6 | 59.5° | 60.0° |
| H4 | C10 | C11 | H7 | 60.5° | 180.0° |
| H4 | C10 | C11 | H8 | 179.5° | 60.0° |
| H4 | C10 | C8 | H13 | 71.7° | 65.0° |
| H5 | C10 | C11 | H6 | 59.6° | NaN° |
| H5 | C10 | C11 | H7 | 179.6° | 60.0° |
| H5 | C10 | C11 | H8 | 60.4° | 60.0° |
| H5 | C10 | C8 | H13 | 169.2° | 175.0° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | C8 | H13 | 54.2° | 179.1° |
| H12 | C7 | N2 | H18 | 46.7° | 40.2° |
| H13 | C8 | C9 | H14 | 62.1° | 59.9° |
| H13 | C8 | C9 | H15 | 177.9° | 60.1° |
| H13 | C8 | C9 | H16 | 58.0° | 180.0° |
| H14 | C9 | H15 | H16 | 120.0° | 120.0° |
