VKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.55Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| O6 | C6 | sing | 1.43Å | 1.45Å | |
| C1 | C7 | sing | 1.53Å | 1.57Å | |
| C7 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| H2 | N1 | sing | 1.01Å | 1.00Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| H3 | N1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 108.6° | 109.5° |
| O4 | C4 | C5 | 113.5° | 109.4° |
| O4 | C4 | H5 | 109.0° | 109.4° |
| C4 | O4 | H12 | 109.5° | 114.0° |
| O3 | C3 | C4 | 98.8° | 109.5° |
| O3 | C3 | C2 | 111.9° | 109.5° |
| O3 | C3 | H13 | 111.8° | 109.4° |
| C3 | O3 | H14 | 109.5° | 114.1° |
| C4 | C3 | C2 | 113.4° | 109.5° |
| C3 | C4 | C5 | 109.5° | 109.5° |
| C3 | C4 | H5 | 108.2° | 109.5° |
| C4 | C3 | H13 | 110.6° | 109.5° |
| C3 | C2 | O2 | 98.9° | 109.5° |
| C3 | C2 | C1 | 116.4° | 109.4° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C2 | C3 | H13 | 110.0° | 109.4° |
| C4 | C5 | C6 | 103.6° | 109.5° |
| C4 | C5 | C7 | 114.7° | 109.5° |
| C5 | C4 | H5 | 107.9° | 109.5° |
| C4 | C5 | H6 | 108.4° | 109.5° |
| C6 | C5 | C7 | 113.5° | 109.5° |
| C5 | C6 | O6 | 113.1° | 109.5° |
| C6 | C5 | H6 | 108.3° | 109.5° |
| C5 | C6 | H7 | 108.6° | 109.4° |
| C5 | C6 | H8 | 108.5° | 109.4° |
| C5 | C7 | C1 | 119.4° | 109.5° |
| C5 | C7 | N1 | 101.0° | 109.5° |
| C7 | C5 | H6 | 108.0° | 109.5° |
| C5 | C7 | H10 | 107.7° | 109.5° |
| O2 | C2 | C1 | 115.5° | 109.4° |
| O2 | C2 | H4 | 109.4° | 109.5° |
| C2 | O2 | H9 | 109.5° | 114.0° |
| C2 | C1 | C7 | 96.7° | 109.5° |
| C1 | C2 | H4 | 108.0° | 109.5° |
| C2 | C1 | H15 | 112.6° | 109.5° |
| C2 | C1 | H16 | 112.6° | 109.5° |
| O6 | C6 | H7 | 108.5° | 109.5° |
| O6 | C6 | H8 | 108.6° | 109.5° |
| C6 | O6 | H11 | 109.5° | 114.0° |
| C1 | C7 | N1 | 112.3° | 109.5° |
| C1 | C7 | H10 | 107.5° | 109.5° |
| C7 | C1 | H15 | 112.6° | 109.5° |
| C7 | C1 | H16 | 112.6° | 109.5° |
| C7 | N1 | H1 | 109.5° | 109.4° |
| N1 | C7 | H10 | 108.3° | 109.4° |
| C7 | N1 | H2 | 109.5° | 109.5° |
| C7 | N1 | H3 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 109.5° |
| H1 | N1 | H3 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.4° | 109.4° |
| H2 | N1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | O3 | 69.0° | 180.0° |
| O4 | C4 | C3 | C5 | 124.4° | 120.0° |
| O4 | C4 | C3 | H5 | 118.1° | 120.0° |
| O4 | C4 | C3 | C2 | 172.4° | 60.0° |
| O4 | C4 | C5 | H5 | 120.9° | 119.9° |
| O4 | C4 | C5 | C6 | 72.1° | 180.0° |
| O4 | C4 | C5 | C7 | 163.6° | 60.0° |
| O4 | C4 | C5 | H6 | 42.9° | 60.0° |
| O4 | C4 | C3 | H13 | 48.3° | 60.0° |
| O3 | C3 | C4 | C2 | 118.6° | 120.0° |
| O3 | C3 | C4 | H13 | 117.3° | 120.0° |
| O3 | C3 | C2 | H13 | 124.9° | 119.9° |
| O3 | C3 | C4 | C5 | 166.5° | 60.0° |
| O3 | C3 | C2 | O2 | 50.9° | 59.9° |
| O3 | C3 | C2 | C1 | 175.2° | 60.0° |
| O3 | C3 | C2 | H4 | 63.0° | 180.0° |
| O3 | C3 | C4 | H5 | 49.1° | 60.0° |
| C4 | C3 | C2 | H13 | 124.5° | 120.0° |
| C3 | C4 | C5 | H5 | 117.6° | 120.1° |
| C3 | C4 | C5 | C6 | 166.4° | 60.0° |
| C3 | C4 | C5 | C7 | 42.1° | 60.0° |
| C4 | C3 | C2 | O2 | 59.7° | 180.0° |
| C4 | C3 | C2 | C1 | 64.6° | 60.0° |
| C4 | C3 | C2 | H4 | 173.7° | 60.0° |
| C3 | C4 | C5 | H6 | 78.6° | 180.0° |
| C3 | C4 | O4 | H12 | 180.0° | 60.0° |
| C4 | C3 | O3 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 48.0° | 60.0° |
| C3 | C2 | O2 | C1 | 125.0° | 120.0° |
| C3 | C2 | O2 | H4 | 113.1° | 120.0° |
| C3 | C2 | C1 | H4 | 121.9° | 120.0° |
| C3 | C2 | C1 | C7 | 60.4° | 60.0° |
| C2 | C3 | C4 | H5 | 69.5° | 179.9° |
| C3 | C2 | O2 | H9 | 180.0° | 60.0° |
| C2 | C3 | O3 | H14 | 60.4° | 60.0° |
| C3 | C2 | C1 | H15 | 178.3° | 60.0° |
| C3 | C2 | C1 | H16 | 57.5° | 180.0° |
| C4 | C5 | C6 | C7 | 125.0° | 120.0° |
| C4 | C5 | C6 | H6 | 115.0° | 120.0° |
| C4 | C5 | C7 | H6 | 121.0° | 120.0° |
| C4 | C5 | C6 | O6 | 27.4° | 172.3° |
| C4 | C5 | C7 | C1 | 51.9° | 60.0° |
| C4 | C5 | C7 | N1 | 71.7° | 180.0° |
| C4 | C5 | C6 | H7 | 147.9° | 52.3° |
| C4 | C5 | C6 | H8 | 93.2° | 67.7° |
| C4 | C5 | C7 | H10 | 174.8° | 60.0° |
| C5 | C4 | O4 | H12 | 57.9° | 180.0° |
| C5 | C4 | C3 | H13 | 76.2° | 180.0° |
| C6 | C5 | C7 | H6 | 120.1° | 120.0° |
| C5 | C6 | O6 | H7 | 120.6° | 120.0° |
| C5 | C6 | O6 | H8 | 120.5° | 120.0° |
| C6 | C5 | C7 | C1 | 170.8° | 60.0° |
| C6 | C5 | C7 | N1 | 47.2° | 60.0° |
| C6 | C5 | C4 | H5 | 48.8° | 60.0° |
| C5 | C6 | H7 | H8 | 118.3° | 119.9° |
| C6 | C5 | C7 | H10 | 66.3° | 180.0° |
| C5 | C6 | O6 | H11 | 180.0° | 180.0° |
| C5 | C7 | C1 | C2 | 54.9° | 60.0° |
| C7 | C5 | C6 | O6 | 97.7° | 67.7° |
| C5 | C7 | C1 | N1 | 117.9° | 120.0° |
| C5 | C7 | C1 | H10 | 123.0° | 120.0° |
| C5 | C7 | N1 | H10 | 113.0° | 120.1° |
| C5 | C7 | N1 | H1 | 180.0° | 68.1° |
| C7 | C5 | C4 | H5 | 75.5° | 179.9° |
| C7 | C5 | C6 | H7 | 22.9° | 172.3° |
| C7 | C5 | C6 | H8 | 141.8° | 52.3° |
| C5 | C7 | C1 | H15 | 172.8° | 60.0° |
| C5 | C7 | N1 | H2 | 60.0° | 171.9° |
| C5 | C7 | C1 | H16 | 63.0° | 180.0° |
| C5 | C7 | N1 | H3 | 60.0° | 51.9° |
| O2 | C2 | C1 | H4 | 122.7° | 120.0° |
| O2 | C2 | C1 | C7 | 54.9° | 180.0° |
| O2 | C2 | C3 | H13 | 175.8° | 60.0° |
| O2 | C2 | C1 | H15 | 63.0° | 60.0° |
| O2 | C2 | C1 | H16 | 172.8° | 60.0° |
| C2 | C1 | C7 | H15 | 117.9° | 120.1° |
| C2 | C1 | C7 | H16 | 117.9° | 120.0° |
| C2 | C1 | C7 | N1 | 63.0° | 180.0° |
| C1 | C2 | O2 | H9 | 55.1° | 180.0° |
| C2 | C1 | C7 | H10 | 177.9° | 60.0° |
| C1 | C2 | C3 | H13 | 59.9° | 180.0° |
| C2 | C1 | H15 | H16 | 125.9° | 120.0° |
| O6 | C6 | C5 | H6 | 142.4° | 52.3° |
| O6 | C6 | H7 | H8 | 118.4° | 120.1° |
| C1 | C7 | N1 | H10 | 118.6° | 120.0° |
| C1 | C7 | N1 | H1 | 51.6° | 51.9° |
| C7 | C1 | C2 | H4 | 177.6° | 60.0° |
| C1 | C7 | C5 | H6 | 69.1° | 180.0° |
| C7 | C1 | H15 | H16 | 126.0° | 120.0° |
| C1 | C7 | N1 | H2 | 171.7° | 68.1° |
| C1 | C7 | N1 | H3 | 68.4° | 171.9° |
| C7 | N1 | H1 | H2 | 120.0° | 120.0° |
| C7 | N1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C7 | C5 | H6 | 167.3° | 60.0° |
| N1 | C7 | C1 | H15 | 54.9° | 60.0° |
| C7 | N1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C7 | C1 | H16 | 179.1° | 60.0° |
| H1 | N1 | C7 | H10 | 67.0° | 171.8° |
| H1 | N1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C2 | O2 | H9 | 66.9° | 60.0° |
| H4 | C2 | C3 | H13 | 61.9° | 60.0° |
| H4 | C2 | C1 | H15 | 59.8° | 180.0° |
| H4 | C2 | C1 | H16 | 64.5° | 60.0° |
| H5 | C4 | C5 | H6 | 163.8° | 59.9° |
| H5 | C4 | O4 | H12 | 62.4° | 60.0° |
| H5 | C4 | C3 | H13 | 166.4° | 59.9° |
| H6 | C5 | C6 | H7 | 97.1° | 67.7° |
| H6 | C5 | C6 | H8 | 21.8° | 172.3° |
| H6 | C5 | C7 | H10 | 53.8° | 60.0° |
| H7 | C6 | O6 | H11 | 59.4° | 60.0° |
| H8 | C6 | O6 | H11 | 59.5° | 60.0° |
| H10 | C7 | C1 | H15 | 64.2° | 179.9° |
| H10 | C7 | N1 | H2 | 53.1° | 51.9° |
| H10 | C7 | C1 | H16 | 60.0° | 60.0° |
| H10 | C7 | N1 | H3 | 173.0° | 68.2° |
| H13 | C3 | O3 | H14 | 63.5° | 60.0° |
