KSG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O7 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C7 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O4 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | O5 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.10Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | O6 | sing | 1.43Å | 1.43Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.10Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N2 | sing | 1.45Å | 1.46Å | |
| C10 | H10 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| N1 | HN11 | sing | 0.99Å | 1.00Å | |
| N1 | HN12 | sing | 0.99Å | 1.00Å | |
| N2 | C13 | sing | 1.37Å | 1.38Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C13 | N3 | doub | 1.30Å | 1.30Å | |
| C13 | C14 | sing | 1.50Å | 1.49Å | |
| N3 | HN3 | sing | 1.03Å | 1.00Å | |
| C14 | O8 | doub | 1.21Å | 1.35Å | |
| C14 | O9 | sing | 1.34Å | 1.21Å | |
| O9 | HO9 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | O1 | 109.4° | 112.1° |
| O7 | C1 | C12 | 109.7° | 111.4° |
| O7 | C1 | H1 | 109.3° | 107.3° |
| C1 | O7 | C8 | 107.6° | 114.2° |
| O1 | C1 | C12 | 109.4° | 109.1° |
| O1 | C1 | H1 | 109.6° | 106.3° |
| C1 | O1 | C2 | 106.8° | 111.3° |
| C12 | C1 | H1 | 109.3° | 110.4° |
| C1 | C12 | C11 | 109.0° | 110.7° |
| C1 | C12 | N1 | 109.7° | 109.4° |
| C1 | C12 | H12 | 109.7° | 109.6° |
| O1 | C2 | C7 | 109.5° | 108.9° |
| O1 | C2 | C3 | 109.5° | 107.6° |
| O1 | C2 | H2 | 109.4° | 106.0° |
| C7 | C2 | C3 | 109.5° | 111.8° |
| C7 | C2 | H2 | 109.4° | 111.0° |
| C2 | C7 | C6 | 109.5° | 113.2° |
| C2 | C7 | O6 | 109.5° | 108.9° |
| C2 | C7 | H7 | 109.4° | 110.4° |
| C3 | C2 | H2 | 109.5° | 111.2° |
| C2 | C3 | C4 | 109.4° | 111.7° |
| C2 | C3 | O2 | 109.4° | 109.7° |
| C2 | C3 | H3 | 109.5° | 109.9° |
| C4 | C3 | O2 | 109.5° | 108.6° |
| C4 | C3 | H3 | 109.4° | 110.2° |
| C3 | C4 | O3 | 109.5° | 108.8° |
| C3 | C4 | C5 | 109.5° | 110.2° |
| C3 | C4 | H4 | 109.4° | 111.1° |
| O2 | C3 | H3 | 109.5° | 106.6° |
| C3 | O2 | HO2 | 109.5° | 106.4° |
| O3 | C4 | C5 | 109.5° | 109.6° |
| O3 | C4 | H4 | 109.4° | 106.2° |
| C4 | O3 | HO3 | 109.5° | 106.2° |
| C5 | C4 | H4 | 109.4° | 111.0° |
| C4 | C5 | C6 | 109.4° | 111.5° |
| C4 | C5 | O4 | 109.5° | 108.2° |
| C4 | C5 | H5 | 109.5° | 110.3° |
| C6 | C5 | O4 | 109.4° | 109.9° |
| C6 | C5 | H5 | 109.5° | 110.0° |
| C5 | C6 | O5 | 109.5° | 109.0° |
| C5 | C6 | C7 | 109.5° | 112.0° |
| C5 | C6 | H6 | 109.4° | 111.1° |
| O4 | C5 | H5 | 109.5° | 106.7° |
| C5 | O4 | HO4 | 109.5° | 106.5° |
| O5 | C6 | C7 | 109.5° | 107.5° |
| O5 | C6 | H6 | 109.4° | 105.9° |
| C6 | O5 | HO5 | 109.5° | 106.2° |
| C7 | C6 | H6 | 109.4° | 111.1° |
| C6 | C7 | O6 | 109.5° | 107.6° |
| C6 | C7 | H7 | 109.4° | 110.5° |
| O6 | C7 | H7 | 109.4° | 105.9° |
| C7 | O6 | HO6 | 109.5° | 106.2° |
| O7 | C8 | C9 | 109.4° | 106.6° |
| O7 | C8 | C10 | 109.8° | 110.7° |
| O7 | C8 | H8 | 109.2° | 108.9° |
| C9 | C8 | C10 | 109.3° | 112.0° |
| C9 | C8 | H8 | 109.7° | 107.7° |
| C8 | C9 | H91 | 109.5° | 110.6° |
| C8 | C9 | H92 | 109.5° | 110.6° |
| C8 | C9 | H93 | 109.5° | 110.5° |
| C10 | C8 | H8 | 109.4° | 110.9° |
| C8 | C10 | C11 | 109.0° | 110.5° |
| C8 | C10 | N2 | 109.6° | 110.4° |
| C8 | C10 | H10 | 109.8° | 109.4° |
| H91 | C9 | H92 | 109.5° | 108.4° |
| H91 | C9 | H93 | 109.4° | 108.4° |
| H92 | C9 | H93 | 109.5° | 108.3° |
| C11 | C10 | N2 | 109.7° | 109.1° |
| C11 | C10 | H10 | 109.7° | 108.7° |
| C10 | C11 | C12 | 108.6° | 112.1° |
| C10 | C11 | H111 | 109.7° | 110.1° |
| C10 | C11 | H112 | 109.9° | 109.4° |
| N2 | C10 | H10 | 109.1° | 108.7° |
| C10 | N2 | C13 | 120.0° | 123.9° |
| C10 | N2 | HN2 | 120.0° | 116.3° |
| C12 | C11 | H111 | 109.8° | 110.6° |
| C12 | C11 | H112 | 109.9° | 108.7° |
| C11 | C12 | N1 | 109.6° | 111.2° |
| C11 | C12 | H12 | 109.7° | 108.3° |
| H111 | C11 | H112 | 108.8° | 105.7° |
| N1 | C12 | H12 | 109.1° | 107.6° |
| C12 | N1 | HN11 | 109.5° | 117.8° |
| C12 | N1 | HN12 | 109.5° | 117.8° |
| HN11 | N1 | HN12 | 109.5° | 123.0° |
| C13 | N2 | HN2 | 120.0° | 119.8° |
| N2 | C13 | N3 | 120.0° | 127.7° |
| N2 | C13 | C14 | 120.0° | 116.1° |
| N3 | C13 | C14 | 120.0° | 116.2° |
| C13 | N3 | HN3 | 110.5° | 110.9° |
| C13 | C14 | O8 | 120.0° | 122.4° |
| C13 | C14 | O9 | 120.1° | 109.1° |
| O8 | C14 | O9 | 120.0° | 128.4° |
| C14 | O9 | HO9 | 109.5° | 112.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | O1 | C12 | 120.3° | 124.0° |
| O7 | C1 | O1 | H1 | 119.9° | 117.0° |
| O7 | C1 | C12 | H1 | 119.9° | 119.1° |
| O7 | C1 | O1 | C2 | 59.9° | 87.0° |
| C1 | O7 | C8 | C9 | 172.4° | 178.0° |
| C1 | O7 | C8 | C10 | 67.7° | 60.0° |
| C1 | O7 | C8 | H8 | 52.3° | 62.1° |
| O7 | C1 | C12 | C11 | 61.4° | 52.2° |
| O7 | C1 | C12 | N1 | 58.6° | 70.6° |
| O7 | C1 | C12 | H12 | 178.4° | 171.6° |
| O1 | C1 | C12 | H1 | 120.0° | 116.5° |
| C1 | O1 | C2 | C7 | 90.0° | 89.5° |
| C1 | O1 | C2 | C3 | 150.0° | 149.1° |
| C1 | O1 | C2 | H2 | 30.0° | 30.0° |
| O1 | C1 | O7 | C8 | 52.4° | 63.5° |
| O1 | C1 | C12 | C11 | 58.7° | 72.1° |
| O1 | C1 | C12 | N1 | 178.7° | 165.0° |
| O1 | C1 | C12 | H12 | 61.5° | 47.2° |
| C12 | C1 | O1 | C2 | 179.8° | 149.1° |
| C12 | C1 | O7 | C8 | 67.7° | 59.2° |
| C1 | C12 | C11 | C10 | 53.9° | 49.3° |
| C1 | C12 | C11 | N1 | 120.0° | 121.9° |
| C1 | C12 | C11 | H12 | 120.2° | 120.1° |
| C1 | C12 | C11 | H111 | 66.1° | 172.6° |
| C1 | C12 | C11 | H112 | 174.2° | 71.8° |
| C1 | C12 | N1 | H12 | 120.2° | 119.0° |
| C1 | C12 | N1 | HN11 | 1.1° | 69.4° |
| C1 | C12 | N1 | HN12 | 121.2° | 97.2° |
| H1 | C1 | O1 | C2 | 60.0° | 30.0° |
| H1 | C1 | O7 | C8 | 172.4° | 179.9° |
| H1 | C1 | C12 | C11 | 178.7° | 171.4° |
| H1 | C1 | C12 | N1 | 61.3° | 48.5° |
| H1 | C1 | C12 | H12 | 58.5° | 69.3° |
| O1 | C2 | C7 | C3 | 120.0° | 118.8° |
| O1 | C2 | C7 | H2 | 120.0° | 116.4° |
| O1 | C2 | C3 | H2 | 120.0° | 115.7° |
| O1 | C2 | C3 | C4 | 180.0° | 173.3° |
| O1 | C2 | C3 | O2 | 60.0° | 66.2° |
| O1 | C2 | C3 | H3 | 60.1° | 50.7° |
| O1 | C2 | C7 | C6 | 179.9° | 168.6° |
| O1 | C2 | C7 | O6 | 60.0° | 71.7° |
| O1 | C2 | C7 | H7 | 60.0° | 44.1° |
| C7 | C2 | C3 | H2 | 120.0° | 124.8° |
| C7 | C2 | C3 | C4 | 60.0° | 53.8° |
| C7 | C2 | C3 | O2 | 180.0° | 174.3° |
| C7 | C2 | C3 | H3 | 60.0° | 68.9° |
| C2 | C7 | C6 | C5 | 59.9° | 50.0° |
| C2 | C7 | C6 | O5 | 180.0° | 169.8° |
| C2 | C7 | C6 | O6 | 120.1° | 120.4° |
| C2 | C7 | C6 | H7 | 120.0° | 124.4° |
| C2 | C7 | C6 | H6 | 60.0° | 74.8° |
| C2 | C7 | O6 | H7 | 120.0° | 118.7° |
| C2 | C7 | O6 | HO6 | 109.0° | 147.8° |
| C2 | C3 | C4 | O2 | 119.9° | 121.1° |
| C2 | C3 | C4 | H3 | 120.0° | 122.5° |
| C2 | C3 | O2 | H3 | 120.1° | 118.9° |
| C2 | C3 | O2 | HO2 | 114.7° | 119.7° |
| C2 | C3 | C4 | O3 | 60.0° | 62.5° |
| C2 | C3 | C4 | C5 | 60.1° | 57.6° |
| C2 | C3 | C4 | H4 | 180.0° | 178.9° |
| C3 | C2 | C7 | C6 | 59.9° | 49.9° |
| C3 | C2 | C7 | O6 | 180.0° | 169.6° |
| C3 | C2 | C7 | H7 | 60.0° | 74.6° |
| H2 | C2 | C3 | C4 | 60.0° | 71.0° |
| H2 | C2 | C3 | O2 | 60.0° | 49.5° |
| H2 | C2 | C3 | H3 | 180.0° | 166.4° |
| H2 | C2 | C7 | C6 | 60.1° | 75.0° |
| H2 | C2 | C7 | O6 | 60.0° | 44.7° |
| H2 | C2 | C7 | H7 | 179.9° | 160.5° |
| C4 | C3 | O2 | H3 | 120.0° | 118.7° |
| C4 | C3 | O2 | HO2 | 125.3° | 117.9° |
| C3 | C4 | O3 | C5 | 120.1° | 120.5° |
| C3 | C4 | O3 | H4 | 120.0° | 119.6° |
| C3 | C4 | C5 | H4 | 120.0° | 123.5° |
| C3 | C4 | O3 | HO3 | 58.8° | 90.6° |
| C3 | C4 | C5 | C6 | 60.0° | 57.6° |
| C3 | C4 | C5 | O4 | 59.9° | 178.6° |
| C3 | C4 | C5 | H5 | 179.9° | 65.0° |
| O2 | C3 | C4 | O3 | 59.9° | 58.6° |
| O2 | C3 | C4 | C5 | 180.0° | 178.7° |
| O2 | C3 | C4 | H4 | 60.1° | 57.8° |
| H3 | C3 | O2 | HO2 | 5.3° | 0.8° |
| H3 | C3 | C4 | O3 | 179.9° | 175.0° |
| H3 | C3 | C4 | C5 | 60.0° | 64.9° |
| H3 | C3 | C4 | H4 | 60.0° | 58.5° |
| O3 | C4 | C5 | H4 | 120.0° | 116.9° |
| O3 | C4 | C5 | C6 | 60.0° | 62.0° |
| O3 | C4 | C5 | O4 | 180.0° | 59.0° |
| O3 | C4 | C5 | H5 | 60.0° | 175.4° |
| C5 | C4 | O3 | HO3 | 178.9° | 29.9° |
| C4 | C5 | C6 | O4 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 122.7° |
| C4 | C5 | O4 | H5 | 120.0° | 118.7° |
| C4 | C5 | O4 | HO4 | 178.9° | 55.7° |
| C4 | C5 | C6 | O5 | 180.0° | 172.7° |
| C4 | C5 | C6 | C7 | 60.0° | 53.9° |
| C4 | C5 | C6 | H6 | 60.0° | 71.0° |
| H4 | C4 | O3 | HO3 | 61.1° | 149.9° |
| H4 | C4 | C5 | C6 | 180.0° | 179.0° |
| H4 | C4 | C5 | O4 | 60.0° | 57.9° |
| H4 | C4 | C5 | H5 | 60.0° | 58.5° |
| C6 | C5 | O4 | H5 | 120.0° | 119.3° |
| C6 | C5 | O4 | HO4 | 61.1° | 177.7° |
| C5 | C6 | O5 | C7 | 120.1° | 121.6° |
| C5 | C6 | O5 | H6 | 119.9° | 119.6° |
| C5 | C6 | C7 | H6 | 120.0° | 124.8° |
| C5 | C6 | O5 | HO5 | 114.7° | 79.1° |
| C5 | C6 | C7 | O6 | 180.0° | 170.5° |
| C5 | C6 | C7 | H7 | 60.0° | 74.4° |
| O4 | C5 | C6 | O5 | 60.0° | 67.3° |
| O4 | C5 | C6 | C7 | 60.0° | 173.9° |
| O4 | C5 | C6 | H6 | 180.0° | 49.0° |
| H5 | C5 | O4 | HO4 | 58.9° | 63.0° |
| H5 | C5 | C6 | O5 | 59.9° | 50.0° |
| H5 | C5 | C6 | C7 | 180.0° | 68.9° |
| H5 | C5 | C6 | H6 | 60.0° | 166.3° |
| O5 | C6 | C7 | H6 | 119.9° | 115.5° |
| O5 | C6 | C7 | O6 | 59.9° | 69.8° |
| O5 | C6 | C7 | H7 | 60.1° | 45.4° |
| C7 | C6 | O5 | HO5 | 125.2° | 159.3° |
| C6 | C7 | O6 | H7 | 120.0° | 118.2° |
| C6 | C7 | O6 | HO6 | 11.1° | 89.1° |
| H6 | C6 | O5 | HO5 | 5.2° | 40.5° |
| H6 | C6 | C7 | O6 | 60.0° | 45.7° |
| H6 | C6 | C7 | H7 | 180.0° | 160.8° |
| H7 | C7 | O6 | HO6 | 131.0° | 29.1° |
| O7 | C8 | C9 | C10 | 120.3° | 121.2° |
| O7 | C8 | C9 | H8 | 119.8° | 116.7° |
| O7 | C8 | C10 | H8 | 119.8° | 120.9° |
| O7 | C8 | C9 | H91 | 166.9° | 147.2° |
| O7 | C8 | C9 | H92 | 46.8° | 27.1° |
| O7 | C8 | C9 | H93 | 73.2° | 92.8° |
| O7 | C8 | C10 | C11 | 61.3° | 54.2° |
| O7 | C8 | C10 | N2 | 178.7° | 175.0° |
| O7 | C8 | C10 | H10 | 58.9° | 65.5° |
| C9 | C8 | C10 | H8 | 120.2° | 120.2° |
| C8 | C9 | H91 | H92 | 120.0° | 121.4° |
| C8 | C9 | H91 | H93 | 120.0° | 121.3° |
| C8 | C9 | H92 | H93 | 120.0° | 121.3° |
| C9 | C8 | C10 | C11 | 178.7° | 173.0° |
| C9 | C8 | C10 | N2 | 58.7° | 66.2° |
| C9 | C8 | C10 | H10 | 61.1° | 53.4° |
| C10 | C8 | C9 | H91 | 46.6° | 26.0° |
| C10 | C8 | C9 | H92 | 73.4° | 94.0° |
| C10 | C8 | C9 | H93 | 166.5° | 146.0° |
| C8 | C10 | C11 | N2 | 119.9° | 121.6° |
| C8 | C10 | C11 | H10 | 120.3° | 120.1° |
| C8 | C10 | N2 | H10 | 120.3° | 120.0° |
| C8 | C10 | C11 | C12 | 53.8° | 50.3° |
| C8 | C10 | C11 | H111 | 66.3° | 173.9° |
| C8 | C10 | C11 | H112 | 174.1° | 70.3° |
| C8 | C10 | N2 | C13 | 90.1° | 150.0° |
| C8 | C10 | N2 | HN2 | 90.0° | 29.9° |
| H8 | C8 | C9 | H91 | 73.4° | 96.1° |
| H8 | C8 | C9 | H92 | 166.6° | 143.9° |
| H8 | C8 | C9 | H93 | 46.6° | 23.9° |
| H8 | C8 | C10 | C11 | 58.5° | 66.7° |
| H8 | C8 | C10 | N2 | 61.5° | 54.1° |
| H8 | C8 | C10 | H10 | 178.7° | 173.6° |
| H91 | C9 | H92 | H93 | 119.9° | 117.3° |
| C11 | C10 | N2 | H10 | 120.2° | 118.4° |
| C10 | C11 | C12 | H111 | 120.0° | 123.3° |
| C10 | C11 | C12 | H112 | 120.3° | 121.1° |
| C10 | C11 | H111 | H112 | 120.3° | 118.1° |
| C10 | C11 | C12 | N1 | 66.2° | 72.6° |
| C10 | C11 | C12 | H12 | 174.0° | 169.4° |
| C11 | C10 | N2 | C13 | 150.4° | 88.4° |
| C11 | C10 | N2 | HN2 | 29.6° | 91.7° |
| N2 | C10 | C11 | C12 | 173.7° | 171.9° |
| N2 | C10 | C11 | H111 | 53.7° | 64.5° |
| N2 | C10 | C11 | H112 | 66.0° | 51.3° |
| C10 | N2 | C13 | HN2 | 180.0° | 179.9° |
| C10 | N2 | C13 | N3 | 0.1° | 0.4° |
| C10 | N2 | C13 | C14 | 180.0° | 179.9° |
| H10 | C10 | C11 | C12 | 66.5° | 69.7° |
| H10 | C10 | C11 | H111 | 173.5° | 53.8° |
| H10 | C10 | C11 | H112 | 53.8° | 169.6° |
| H10 | C10 | N2 | C13 | 30.2° | 30.0° |
| H10 | C10 | N2 | HN2 | 149.8° | 149.9° |
| C12 | C11 | H111 | H112 | 120.3° | 117.4° |
| C11 | C12 | N1 | H12 | 120.2° | 118.4° |
| C11 | C12 | N1 | HN11 | 118.4° | 53.2° |
| C11 | C12 | N1 | HN12 | 1.6° | 140.2° |
| H111 | C11 | C12 | N1 | 173.8° | 50.7° |
| H111 | C11 | C12 | H12 | 54.0° | 67.3° |
| H112 | C11 | C12 | N1 | 54.2° | 166.3° |
| H112 | C11 | C12 | H12 | 65.6° | 48.3° |
| C12 | N1 | HN11 | HN12 | 120.0° | 165.8° |
| H12 | C12 | N1 | HN11 | 121.4° | 171.6° |
| H12 | C12 | N1 | HN12 | 118.6° | 21.8° |
| N2 | C13 | N3 | C14 | 179.9° | 179.7° |
| N2 | C13 | N3 | HN3 | 0.0° | 0.3° |
| N2 | C13 | C14 | O8 | 180.0° | 89.7° |
| N2 | C13 | C14 | O9 | 0.1° | 90.2° |
| HN2 | N2 | C13 | N3 | 180.0° | 179.7° |
| HN2 | N2 | C13 | C14 | 0.0° | 0.0° |
| N3 | C13 | C14 | O8 | 0.1° | 90.0° |
| N3 | C13 | C14 | O9 | 180.0° | 90.1° |
| C14 | C13 | N3 | HN3 | 179.9° | 180.0° |
| C13 | C14 | O8 | O9 | 179.9° | 179.9° |
| C13 | C14 | O9 | HO9 | 179.9° | 180.0° |
| O8 | C14 | O9 | HO9 | 0.0° | 0.0° |
