KGH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C5 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | C1 | sing | 1.53Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| N1 | C3 | sing | 1.47Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C4 | O2 | sing | 1.43Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | H9 | sing | 0.97Å | 0.95Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C5 | C6 | 116.1° | 109.5° |
| O5 | C5 | C4 | 101.6° | 109.5° |
| O5 | C5 | H5 | 111.0° | 109.5° |
| C5 | O5 | H12 | 109.5° | 114.1° |
| C6 | C5 | C4 | 109.5° | 109.5° |
| C5 | C6 | O6 | 104.7° | 109.5° |
| C5 | C6 | C1 | 113.6° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C5 | C4 | C3 | 106.5° | 109.5° |
| C5 | C4 | O2 | 110.1° | 109.5° |
| C5 | C4 | H4 | 107.3° | 109.5° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| O6 | C6 | C1 | 108.4° | 109.5° |
| O6 | C6 | H6 | 110.4° | 109.5° |
| C6 | O6 | H11 | 109.5° | 114.0° |
| C6 | C1 | C2 | 111.4° | 109.4° |
| C6 | C1 | O1 | 113.0° | 109.5° |
| C6 | C1 | H1 | 106.0° | 109.5° |
| C1 | C6 | H6 | 110.2° | 109.5° |
| C4 | C3 | N1 | 112.2° | 109.5° |
| C4 | C3 | C2 | 116.4° | 109.4° |
| C3 | C4 | O2 | 117.4° | 109.5° |
| C4 | C3 | H3 | 107.9° | 109.5° |
| C3 | C4 | H4 | 107.4° | 109.4° |
| N1 | C3 | C2 | 103.5° | 109.4° |
| N1 | C3 | H3 | 108.2° | 109.5° |
| C3 | N1 | H13 | 109.5° | 111.0° |
| C3 | N1 | H14 | 109.4° | 111.0° |
| C2 | C1 | O1 | 113.7° | 109.5° |
| C1 | C2 | C3 | 105.8° | 109.5° |
| C1 | C2 | C8 | 112.1° | 109.4° |
| C2 | C1 | H1 | 105.1° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| O1 | C1 | H1 | 106.8° | 109.5° |
| C1 | O1 | H10 | 109.5° | 114.0° |
| C3 | C2 | C8 | 113.3° | 109.5° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| C2 | C8 | O8 | 108.8° | 109.5° |
| C8 | C2 | H2 | 108.5° | 109.5° |
| C2 | C8 | H7 | 109.6° | 109.5° |
| C2 | C8 | H8 | 109.7° | 109.5° |
| O8 | C8 | H7 | 109.6° | 109.4° |
| O8 | C8 | H8 | 109.6° | 109.5° |
| C8 | O8 | H9 | 109.5° | 114.0° |
| O2 | C4 | H4 | 107.7° | 109.4° |
| C4 | O2 | H16 | 109.5° | 114.0° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H13 | N1 | H14 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C5 | C6 | C4 | 114.3° | 120.0° |
| O5 | C5 | C6 | H5 | 126.5° | 120.0° |
| O5 | C5 | C4 | H5 | 117.2° | 120.0° |
| O5 | C5 | C6 | O6 | 30.6° | 60.0° |
| O5 | C5 | C6 | C1 | 148.8° | 60.0° |
| O5 | C5 | C4 | C3 | 172.4° | 60.0° |
| O5 | C5 | C4 | O2 | 59.3° | 60.0° |
| O5 | C5 | C4 | H4 | 57.7° | 180.0° |
| O5 | C5 | C6 | H6 | 87.7° | 180.0° |
| C6 | C5 | C4 | H5 | 119.5° | 120.0° |
| C5 | C6 | O6 | C1 | 121.6° | 120.0° |
| C5 | C6 | O6 | H6 | 117.6° | 120.0° |
| C5 | C6 | C1 | H6 | 123.1° | 120.0° |
| C6 | C5 | C4 | C3 | 64.3° | 60.0° |
| C5 | C6 | C1 | C2 | 31.3° | 60.0° |
| C5 | C6 | C1 | O1 | 160.8° | 179.9° |
| C6 | C5 | C4 | O2 | 64.0° | 180.0° |
| C5 | C6 | C1 | H1 | 82.6° | 60.0° |
| C6 | C5 | C4 | H4 | 179.0° | 60.0° |
| C5 | C6 | O6 | H11 | 180.0° | 60.0° |
| C6 | C5 | O5 | H12 | 180.0° | 60.0° |
| C4 | C5 | C6 | O6 | 83.6° | 180.0° |
| C4 | C5 | C6 | C1 | 34.5° | 60.0° |
| C5 | C4 | C3 | O2 | 123.9° | 120.1° |
| C5 | C4 | C3 | H4 | 114.7° | 120.0° |
| C5 | C4 | C3 | N1 | 91.2° | 180.0° |
| C5 | C4 | C3 | C2 | 27.7° | 60.0° |
| C5 | C4 | O2 | H4 | 116.7° | 120.0° |
| C5 | C4 | C3 | H3 | 149.6° | 60.0° |
| C4 | C5 | C6 | H6 | 158.1° | 60.0° |
| C4 | C5 | O5 | H12 | 61.3° | 180.0° |
| C5 | C4 | O2 | H16 | 180.0° | 60.0° |
| O6 | C6 | C1 | H6 | 120.9° | 120.0° |
| O6 | C6 | C1 | C2 | 147.3° | 180.0° |
| O6 | C6 | C1 | O1 | 83.2° | 60.0° |
| O6 | C6 | C1 | H1 | 33.4° | 60.0° |
| O6 | C6 | C5 | H5 | 157.1° | 60.0° |
| C6 | C1 | C2 | O1 | 129.1° | 120.0° |
| C6 | C1 | C2 | H1 | 114.4° | 120.0° |
| C6 | C1 | O1 | H1 | 116.2° | 120.0° |
| C6 | C1 | C2 | C3 | 66.4° | 60.0° |
| C6 | C1 | C2 | C8 | 169.7° | 180.0° |
| C6 | C1 | C2 | H2 | 49.9° | 60.0° |
| C1 | C6 | C5 | H5 | 84.8° | 180.0° |
| C6 | C1 | O1 | H10 | 180.0° | 60.0° |
| C1 | C6 | O6 | H11 | 58.4° | 180.0° |
| C4 | C3 | N1 | C2 | 126.3° | 120.0° |
| C4 | C3 | N1 | H3 | 119.0° | 120.0° |
| C4 | C3 | C2 | C1 | 33.4° | 60.0° |
| C4 | C3 | C2 | H3 | 121.7° | 120.0° |
| C4 | C3 | C2 | C8 | 156.6° | 180.0° |
| C3 | C4 | O2 | H4 | 121.2° | 119.9° |
| C4 | C3 | C2 | H2 | 82.7° | 60.0° |
| C3 | C4 | C5 | H5 | 55.3° | 180.0° |
| C4 | C3 | N1 | H13 | 180.0° | 60.0° |
| C4 | C3 | N1 | H14 | 60.0° | 63.9° |
| C3 | C4 | O2 | H16 | 58.0° | 180.0° |
| N1 | C3 | C2 | C1 | 157.0° | 180.0° |
| N1 | C3 | C2 | H3 | 114.7° | 120.0° |
| N1 | C3 | C2 | C8 | 79.8° | 60.0° |
| N1 | C3 | C4 | O2 | 144.9° | 60.0° |
| N1 | C3 | C2 | H2 | 40.9° | 60.0° |
| N1 | C3 | C4 | H4 | 23.5° | 59.9° |
| C3 | N1 | H13 | H14 | 120.0° | 123.9° |
| C2 | C1 | O1 | H1 | 115.5° | 120.0° |
| C1 | C2 | C3 | C8 | 123.2° | 120.0° |
| C1 | C2 | C3 | H2 | 116.1° | 120.0° |
| C1 | C2 | C8 | H2 | 119.6° | 120.0° |
| C1 | C2 | C8 | O8 | 179.5° | 65.0° |
| C1 | C2 | C3 | H3 | 88.3° | 60.0° |
| C2 | C1 | C6 | H6 | 91.8° | 60.0° |
| C1 | C2 | C8 | H7 | 59.6° | 55.0° |
| C1 | C2 | C8 | H8 | 60.6° | 175.0° |
| C2 | C1 | O1 | H10 | 51.7° | 180.0° |
| O1 | C1 | C2 | C3 | 164.5° | 180.0° |
| O1 | C1 | C2 | C8 | 40.6° | 60.0° |
| O1 | C1 | C2 | H2 | 79.2° | 60.0° |
| O1 | C1 | C6 | H6 | 37.7° | 59.9° |
| C3 | C2 | C8 | H2 | 120.8° | 120.0° |
| C3 | C2 | C8 | O8 | 60.8° | 175.0° |
| C2 | C3 | C4 | O2 | 96.2° | 180.0° |
| C3 | C2 | C1 | H1 | 48.0° | 60.0° |
| C2 | C3 | C4 | H4 | 142.4° | 60.0° |
| C3 | C2 | C8 | H7 | 179.3° | 65.0° |
| C3 | C2 | C8 | H8 | 59.1° | 55.0° |
| C2 | C3 | N1 | H13 | 53.7° | 180.0° |
| C2 | C3 | N1 | H14 | 173.7° | 56.1° |
| C2 | C8 | O8 | H7 | 119.9° | 120.0° |
| C2 | C8 | O8 | H8 | 119.9° | 120.0° |
| C8 | C2 | C1 | H1 | 75.9° | 60.0° |
| C8 | C2 | C3 | H3 | 34.9° | 60.0° |
| C2 | C8 | H7 | H8 | 120.3° | 120.0° |
| C2 | C8 | O8 | H9 | 180.0° | 180.0° |
| O8 | C8 | C2 | H2 | 59.9° | 55.0° |
| O8 | C8 | H7 | H8 | 120.3° | 120.0° |
| O2 | C4 | C3 | H3 | 25.7° | 60.0° |
| O2 | C4 | C5 | H5 | 176.5° | 60.0° |
| H1 | C1 | C2 | H2 | 164.4° | 180.0° |
| H1 | C1 | C6 | H6 | 154.3° | 180.0° |
| H1 | C1 | O1 | H10 | 63.8° | 60.0° |
| H2 | C2 | C3 | H3 | 155.6° | 180.0° |
| H2 | C2 | C8 | H7 | 59.9° | 175.0° |
| H2 | C2 | C8 | H8 | 179.8° | 65.0° |
| H3 | C3 | C4 | H4 | 95.7° | 180.0° |
| H3 | C3 | N1 | H13 | 61.0° | 60.0° |
| H3 | C3 | N1 | H14 | 59.0° | 176.1° |
| H4 | C4 | C5 | H5 | 59.5° | 60.0° |
| H4 | C4 | O2 | H16 | 63.3° | 60.1° |
| H5 | C5 | C6 | H6 | 38.8° | 60.0° |
| H5 | C5 | O5 | H12 | 54.4° | 60.1° |
| H6 | C6 | O6 | H11 | 62.4° | 60.0° |
| H7 | C8 | O8 | H9 | 60.1° | 60.0° |
| H8 | C8 | O8 | H9 | 60.1° | 60.0° |
