KFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| O2 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 110.1° | 109.1° |
| C5 | C4 | C3 | 111.2° | 109.3° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| C5 | C4 | H9 | 109.0° | 109.5° |
| C4 | C5 | H10 | 109.3° | 109.5° |
| C4 | C5 | H11 | 109.3° | 109.6° |
| C5 | C6 | O2 | 111.1° | 109.5° |
| C5 | C6 | C2 | 110.1° | 109.3° |
| C6 | C5 | H10 | 109.3° | 109.5° |
| C6 | C5 | H11 | 109.3° | 109.5° |
| C5 | C6 | H12 | 108.6° | 109.5° |
| C4 | C3 | N1 | 112.5° | 109.5° |
| C4 | C3 | H6 | 108.7° | 109.5° |
| C4 | C3 | H7 | 108.7° | 109.4° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C3 | C4 | H9 | 109.0° | 109.5° |
| O2 | C6 | C2 | 108.6° | 109.5° |
| O2 | C6 | H12 | 110.0° | 109.6° |
| C6 | O2 | H14 | 109.5° | 114.0° |
| C6 | C2 | N1 | 110.2° | 109.5° |
| C6 | C2 | C1 | 112.5° | 109.5° |
| C6 | C2 | H5 | 107.4° | 109.5° |
| C2 | C6 | H12 | 108.4° | 109.5° |
| C3 | N1 | C2 | 113.6° | 111.2° |
| C3 | N1 | H1 | 108.4° | 110.9° |
| N1 | C3 | H6 | 108.7° | 109.5° |
| N1 | C3 | H7 | 108.7° | 109.5° |
| N1 | C2 | C1 | 111.0° | 109.4° |
| C2 | N1 | H1 | 108.4° | 111.0° |
| N1 | C2 | H5 | 108.1° | 109.5° |
| C2 | C1 | O1 | 111.3° | 109.5° |
| C2 | C1 | H3 | 109.0° | 109.4° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C1 | C2 | H5 | 107.5° | 109.4° |
| O1 | C1 | H3 | 109.0° | 109.5° |
| O1 | C1 | H4 | 109.0° | 109.5° |
| C1 | O1 | H13 | 109.5° | 114.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H10 | 120.1° | 119.9° |
| C4 | C5 | C6 | H11 | 120.1° | 119.9° |
| C5 | C4 | C3 | H8 | 120.3° | 119.9° |
| C5 | C4 | C3 | H9 | 120.3° | 120.0° |
| C4 | C5 | C6 | O2 | 178.3° | 177.6° |
| C4 | C5 | C6 | C2 | 57.9° | 57.7° |
| C5 | C4 | C3 | N1 | 51.5° | 59.2° |
| C5 | C4 | C3 | H6 | 68.9° | 179.2° |
| C5 | C4 | C3 | H7 | 172.0° | 60.8° |
| C5 | C4 | H8 | H9 | 119.2° | 120.1° |
| C4 | C5 | H10 | H11 | 119.7° | 120.2° |
| C4 | C5 | C6 | H12 | 60.7° | 62.3° |
| C6 | C5 | C4 | C3 | 54.5° | 57.7° |
| C5 | C6 | O2 | C2 | 121.3° | 119.8° |
| C5 | C6 | O2 | H12 | 120.3° | 120.1° |
| C5 | C6 | C2 | H12 | 118.7° | 119.9° |
| C5 | C6 | C2 | N1 | 58.2° | 59.2° |
| C5 | C6 | C2 | C1 | 177.4° | 179.2° |
| C5 | C6 | C2 | H5 | 59.3° | 60.8° |
| C6 | C5 | C4 | H8 | 174.7° | 62.3° |
| C6 | C5 | C4 | H9 | 65.8° | 177.6° |
| C6 | C5 | H10 | H11 | 119.7° | 120.1° |
| C5 | C6 | O2 | H14 | 180.0° | 60.0° |
| C4 | C3 | N1 | H6 | 120.4° | 120.0° |
| C4 | C3 | N1 | H7 | 120.4° | 120.0° |
| C4 | C3 | N1 | C2 | 53.0° | 61.8° |
| C4 | C3 | N1 | H1 | 173.6° | 174.1° |
| C4 | C3 | H6 | H7 | 118.6° | 119.9° |
| C3 | C4 | H8 | H9 | 119.2° | 120.1° |
| C3 | C4 | C5 | H10 | 174.6° | 177.5° |
| C3 | C4 | C5 | H11 | 65.6° | 62.2° |
| O2 | C6 | C2 | H12 | 119.4° | 120.1° |
| O2 | C6 | C2 | N1 | 179.9° | 179.1° |
| O2 | C6 | C2 | C1 | 55.5° | 60.9° |
| O2 | C6 | C2 | H5 | 62.5° | 59.1° |
| O2 | C6 | C5 | H10 | 61.7° | 62.5° |
| O2 | C6 | C5 | H11 | 58.2° | 57.7° |
| C6 | C2 | N1 | C3 | 55.9° | 61.8° |
| C6 | C2 | N1 | C1 | 125.3° | 120.0° |
| C6 | C2 | N1 | H5 | 117.1° | 120.0° |
| C6 | C2 | C1 | H5 | 118.0° | 120.0° |
| C6 | C2 | C1 | O1 | 49.1° | 175.0° |
| C6 | C2 | N1 | H1 | 176.4° | 174.2° |
| C6 | C2 | C1 | H3 | 71.1° | 65.0° |
| C6 | C2 | C1 | H4 | 169.4° | 54.9° |
| C2 | C6 | C5 | H10 | 177.9° | 177.6° |
| C2 | C6 | C5 | H11 | 62.2° | 62.3° |
| C2 | C6 | O2 | H14 | 58.7° | 179.8° |
| C3 | N1 | C2 | H1 | 120.6° | 124.1° |
| C3 | N1 | C2 | C1 | 178.8° | 178.2° |
| C3 | N1 | C2 | H5 | 61.2° | 58.3° |
| N1 | C3 | H6 | H7 | 118.6° | 120.0° |
| N1 | C3 | C4 | H8 | 171.8° | 60.7° |
| N1 | C3 | C4 | H9 | 68.8° | 179.1° |
| N1 | C2 | C1 | H5 | 118.0° | 120.0° |
| N1 | C2 | C1 | O1 | 74.9° | 65.0° |
| N1 | C2 | C1 | H3 | 164.9° | 55.0° |
| N1 | C2 | C1 | H4 | 45.4° | 175.0° |
| C2 | N1 | C3 | H6 | 67.4° | 178.2° |
| C2 | N1 | C3 | H7 | 173.5° | 58.3° |
| N1 | C2 | C6 | H12 | 60.5° | 60.7° |
| C2 | C1 | O1 | H3 | 120.3° | 120.0° |
| C2 | C1 | O1 | H4 | 120.3° | 120.0° |
| C1 | C2 | N1 | H1 | 58.3° | 54.2° |
| C2 | C1 | H3 | H4 | 119.2° | 120.0° |
| C1 | C2 | C6 | H12 | 63.9° | 59.3° |
| C2 | C1 | O1 | H13 | 180.0° | 180.0° |
| O1 | C1 | H3 | H4 | 119.2° | 120.0° |
| O1 | C1 | C2 | H5 | 167.1° | 55.0° |
| H1 | N1 | C2 | H5 | 59.4° | 65.8° |
| H1 | N1 | C3 | H6 | 53.2° | 54.1° |
| H1 | N1 | C3 | H7 | 65.9° | 65.8° |
| H3 | C1 | C2 | H5 | 46.8° | 175.0° |
| H3 | C1 | O1 | H13 | 59.8° | 60.0° |
| H4 | C1 | C2 | H5 | 72.6° | 65.1° |
| H4 | C1 | O1 | H13 | 59.7° | 60.0° |
| H5 | C2 | C6 | H12 | 178.0° | 179.2° |
| H6 | C3 | C4 | H8 | 51.4° | 59.3° |
| H6 | C3 | C4 | H9 | 170.8° | 60.8° |
| H7 | C3 | C4 | H8 | 67.7° | 179.3° |
| H7 | C3 | C4 | H9 | 51.7° | 59.1° |
| H8 | C4 | C5 | H10 | 65.2° | 57.6° |
| H8 | C4 | C5 | H11 | 54.6° | 177.8° |
| H9 | C4 | C5 | H10 | 54.3° | 62.5° |
| H9 | C4 | C5 | H11 | 174.1° | 57.7° |
| H10 | C5 | C6 | H12 | 59.4° | 57.6° |
| H11 | C5 | C6 | H12 | 179.2° | 177.8° |
| H12 | C6 | O2 | H14 | 59.7° | 60.1° |
