KTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.47Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | doub | 1.31Å | 1.52Å | |
| C3 | C2 | sing | 1.54Å | 1.48Å | |
| C5 | C6 | doub | 1.31Å | 1.48Å | |
| O2 | C2 | sing | 1.43Å | 1.41Å | |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.51Å | 1.38Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | O6 | sing | 1.43Å | 1.48Å | |
| C6 | O6 | sing | 1.35Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O7 | C7 | sing | 1.43Å | 1.39Å | |
| O1A | C1 | doub | 1.21Å | 1.26Å | |
| C1 | O1B | sing | 1.34Å | 1.28Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | O8 | sing | 1.43Å | 1.41Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O1B | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 111.3° | 109.4° |
| C4 | C3 | C2 | 109.5° | 108.2° |
| C3 | C4 | O4 | 112.1° | 109.5° |
| C4 | C3 | H31 | 109.5° | 109.8° |
| C4 | C3 | H32 | 109.5° | 109.8° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| C4 | C5 | C6 | 116.2° | 122.5° |
| C5 | C4 | O4 | 107.4° | 109.5° |
| C4 | C5 | H5 | 121.9° | 118.8° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| C11 | C10 | C9 | 119.5° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C10 | C11 | H112 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.3° | 120.0° |
| C3 | C2 | O2 | 105.4° | 109.7° |
| C3 | C2 | C1 | 113.7° | 109.7° |
| C3 | C2 | O6 | 108.1° | 108.3° |
| C2 | C3 | H31 | 109.5° | 109.7° |
| C2 | C3 | H32 | 109.4° | 109.7° |
| C5 | C6 | O6 | 112.5° | 123.4° |
| C5 | C6 | C7 | 110.7° | 118.3° |
| C6 | C5 | H5 | 121.9° | 118.7° |
| C2 | O2 | C9 | 124.5° | 114.0° |
| O2 | C2 | C1 | 112.3° | 109.7° |
| O2 | C2 | O6 | 108.4° | 109.7° |
| O2 | C9 | C10 | 116.5° | 109.5° |
| O2 | C9 | H92 | 107.7° | 109.4° |
| O2 | C9 | H91 | 107.7° | 109.5° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C9 | H92 | 107.7° | 109.5° |
| C10 | C9 | H91 | 107.7° | 109.5° |
| C1 | C2 | O6 | 108.6° | 109.8° |
| C2 | C1 | O1A | 121.7° | 120.0° |
| C2 | C1 | O1B | 118.6° | 120.0° |
| C2 | O6 | C6 | 111.0° | 117.6° |
| O6 | C6 | C7 | 107.6° | 118.3° |
| C6 | C7 | O7 | 111.0° | 109.5° |
| C6 | C7 | C8 | 110.3° | 109.5° |
| C6 | C7 | H7 | 108.4° | 109.5° |
| O7 | C7 | C8 | 108.5° | 109.5° |
| O7 | C7 | H7 | 110.1° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| O1A | C1 | O1B | 119.6° | 119.9° |
| C1 | O1B | H6 | 109.5° | 117.1° |
| C7 | C8 | O8 | 118.8° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | H81 | 107.1° | 109.5° |
| C7 | C8 | H82 | 107.1° | 109.5° |
| O8 | C8 | H81 | 107.1° | 109.4° |
| O8 | C8 | H82 | 107.1° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O4 | C4 | H4 | 109.0° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| H111 | C11 | H112 | 120.0° | 120.0° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.7° |
| H81 | C8 | H82 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | O4 | 123.0° | 120.0° |
| C3 | C4 | C5 | H4 | 119.4° | 120.0° |
| C4 | C3 | C2 | H31 | 120.0° | 119.7° |
| C4 | C3 | C2 | H32 | 120.0° | 119.7° |
| C3 | C4 | C5 | C6 | 42.9° | 17.4° |
| C4 | C3 | C2 | O2 | 50.4° | 57.3° |
| C4 | C3 | C2 | C1 | 173.9° | 177.9° |
| C4 | C3 | C2 | O6 | 65.5° | 62.4° |
| C3 | C4 | O4 | H4 | 120.4° | 120.0° |
| C4 | C3 | H31 | H32 | 120.0° | 120.7° |
| C3 | C4 | C5 | H5 | 137.1° | 162.5° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 54.4° | 46.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 41.5° | 0.4° |
| C4 | C5 | C6 | C7 | 161.9° | 179.6° |
| C5 | C4 | O4 | H4 | 117.1° | 120.0° |
| C5 | C4 | C3 | H31 | 65.7° | 166.4° |
| C5 | C4 | C3 | H32 | 174.4° | 72.9° |
| C5 | C4 | O4 | HO4 | 57.5° | 60.0° |
| C11 | C10 | C9 | O2 | 4.8° | 135.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C11 | H111 | H112 | 180.0° | 179.8° |
| C11 | C10 | C9 | H92 | 116.2° | 105.1° |
| C11 | C10 | C9 | H91 | 125.8° | 15.0° |
| C3 | C2 | O2 | C1 | 124.4° | 120.6° |
| C3 | C2 | O2 | O6 | 115.6° | 118.8° |
| C3 | C2 | O2 | C9 | 154.4° | 173.2° |
| C3 | C2 | C1 | O6 | 120.4° | 118.9° |
| C3 | C2 | O6 | C6 | 64.3° | 47.5° |
| C3 | C2 | C1 | O1A | 79.5° | 123.5° |
| C3 | C2 | C1 | O1B | 100.8° | 56.6° |
| C2 | C3 | C4 | O4 | 174.6° | 166.8° |
| C2 | C3 | H31 | H32 | 119.9° | 120.6° |
| C2 | C3 | C4 | H4 | 64.9° | 73.2° |
| C5 | C6 | O6 | C2 | 51.5° | 16.6° |
| C5 | C6 | O6 | C7 | 122.2° | 180.0° |
| C5 | C6 | C7 | O7 | 35.7° | 125.0° |
| C5 | C6 | C7 | C8 | 156.0° | 115.0° |
| C6 | C5 | C4 | O4 | 165.9° | 137.5° |
| C5 | C6 | C7 | H7 | 85.3° | 5.0° |
| C6 | C5 | C4 | H4 | 76.5° | 102.5° |
| C2 | O2 | C9 | C10 | 178.3° | 176.5° |
| O2 | C2 | C1 | O6 | 119.9° | 120.6° |
| O2 | C2 | O6 | C6 | 49.6° | 72.1° |
| O2 | C2 | C1 | O1A | 40.1° | 3.0° |
| O2 | C2 | C1 | O1B | 139.5° | 177.1° |
| C2 | O2 | C9 | H92 | 60.7° | 56.5° |
| O2 | C2 | C3 | H31 | 170.4° | 62.4° |
| O2 | C2 | C3 | H32 | 69.7° | 177.0° |
| C2 | O2 | C9 | H91 | 57.2° | 63.5° |
| O2 | C9 | C10 | H92 | 121.0° | 119.9° |
| O2 | C9 | C10 | H91 | 121.0° | 120.0° |
| C9 | O2 | C2 | C1 | 30.0° | 66.2° |
| C9 | O2 | C2 | O6 | 90.0° | 54.4° |
| O2 | C9 | C10 | H10 | 175.2° | 45.0° |
| O2 | C9 | H92 | H91 | 116.8° | 120.0° |
| C9 | C10 | C11 | H111 | 0.0° | 179.9° |
| C9 | C10 | C11 | H112 | 180.0° | 0.2° |
| C10 | C9 | H92 | H91 | 116.8° | 120.0° |
| C1 | C2 | O6 | C6 | 171.9° | 167.3° |
| C2 | C1 | O1A | O1B | 179.6° | 179.9° |
| C2 | C1 | O1B | H6 | 179.7° | 180.0° |
| C1 | C2 | C3 | H31 | 66.1° | 58.2° |
| C1 | C2 | C3 | H32 | 53.8° | 62.4° |
| C2 | O6 | C6 | C7 | 173.7° | 163.4° |
| O6 | C2 | C1 | O1A | 160.0° | 117.6° |
| O6 | C2 | C1 | O1B | 19.6° | 62.3° |
| O6 | C2 | C3 | H31 | 54.6° | 177.9° |
| O6 | C2 | C3 | H32 | 174.5° | 57.4° |
| O6 | C6 | C7 | O7 | 159.0° | 55.0° |
| O6 | C6 | C7 | C8 | 80.7° | 65.0° |
| O6 | C6 | C7 | H7 | 38.0° | 175.0° |
| O6 | C6 | C5 | H5 | 138.5° | 179.6° |
| C6 | C7 | O7 | C8 | 121.4° | 120.0° |
| C6 | C7 | O7 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 118.6° | 120.0° |
| C6 | C7 | C8 | O8 | 13.1° | 175.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.1° |
| C6 | C7 | C8 | H81 | 108.3° | 55.0° |
| C6 | C7 | C8 | H82 | 134.4° | 65.0° |
| C7 | C6 | C5 | H5 | 18.1° | 0.4° |
| O7 | C7 | C8 | H7 | 119.6° | 120.0° |
| O7 | C7 | C8 | O8 | 134.9° | 65.0° |
| O7 | C7 | C8 | H81 | 13.5° | 175.0° |
| O7 | C7 | C8 | H82 | 103.8° | 55.0° |
| O1A | C1 | O1B | H6 | 0.0° | 0.1° |
| C7 | C8 | O8 | H81 | 121.3° | 120.0° |
| C7 | C8 | O8 | H82 | 121.3° | 120.0° |
| C8 | C7 | O7 | HO7 | 58.6° | 60.0° |
| C7 | C8 | H81 | H82 | 115.8° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 180.0° |
| O8 | C8 | C7 | H7 | 105.5° | 55.0° |
| O8 | C8 | H81 | H82 | 115.8° | 120.0° |
| O4 | C4 | C3 | H31 | 54.6° | 73.5° |
| O4 | C4 | C3 | H32 | 65.4° | 47.2° |
| O4 | C4 | C5 | H5 | 14.1° | 42.5° |
| H111 | C11 | C10 | H10 | 180.0° | 0.1° |
| H112 | C11 | C10 | H10 | 0.0° | 179.8° |
| H10 | C10 | C9 | H92 | 63.8° | 74.9° |
| H10 | C10 | C9 | H91 | 54.1° | 165.0° |
| H31 | C3 | C4 | H4 | 175.1° | 46.4° |
| H32 | C3 | C4 | H4 | 55.2° | 167.1° |
| H7 | C7 | O7 | HO7 | 60.1° | 180.0° |
| H7 | C7 | C8 | H81 | 133.2° | 65.0° |
| H7 | C7 | C8 | H82 | 15.8° | 175.0° |
| H81 | C8 | O8 | HO8 | 58.7° | 60.0° |
| H82 | C8 | O8 | HO8 | 58.7° | 60.0° |
| H5 | C5 | C4 | H4 | 103.5° | 77.5° |
| H4 | C4 | O4 | HO4 | 59.6° | 60.0° |
