KUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C09 | doub | 1.21Å | 1.27Å | |
| O16 | C07 | doub | 1.21Å | 1.18Å | |
| C06 | C01 | doub | 1.38Å | 1.51Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.51Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C09 | O17 | sing | 1.34Å | 1.27Å | |
| C07 | C05 | sing | 1.47Å | 1.51Å | |
| C07 | C10 | sing | 1.51Å | 1.55Å | |
| C11 | C08 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.55Å | 1.31Å | |
| C11 | C14 | sing | 1.54Å | 1.71Å | |
| C01 | C02 | sing | 1.38Å | 1.51Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.52Å | Aromatic |
| C10 | C12 | sing | 1.55Å | 1.64Å | |
| C14 | C13 | sing | 1.54Å | 1.36Å | |
| C12 | C13 | sing | 1.54Å | 1.58Å | |
| C02 | C03 | doub | 1.38Å | 1.51Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| O17 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C09 | C08 | 120.6° | 120.0° |
| O15 | C09 | O17 | 119.3° | 120.0° |
| O16 | C07 | C05 | 123.4° | 120.0° |
| O16 | C07 | C10 | 120.9° | 120.0° |
| C01 | C06 | C05 | 118.2° | 119.8° |
| C06 | C01 | C02 | 120.9° | 120.2° |
| C06 | C01 | H8 | 119.6° | 119.9° |
| C01 | C06 | H12 | 120.9° | 120.1° |
| C06 | C05 | C07 | 121.2° | 120.2° |
| C06 | C05 | C04 | 121.5° | 119.7° |
| C05 | C06 | H12 | 120.9° | 120.1° |
| C08 | C09 | O17 | 120.0° | 120.0° |
| C09 | C08 | C11 | 113.2° | 109.5° |
| C09 | C08 | H13 | 108.5° | 109.4° |
| C09 | C08 | H14 | 108.5° | 109.5° |
| C09 | O17 | H16 | 109.5° | 117.0° |
| C05 | C07 | C10 | 115.6° | 120.0° |
| C07 | C05 | C04 | 117.4° | 120.1° |
| C07 | C10 | C11 | 111.6° | 110.9° |
| C07 | C10 | C12 | 106.6° | 110.7° |
| C07 | C10 | H7 | 110.2° | 110.6° |
| C08 | C11 | C10 | 112.6° | 110.5° |
| C08 | C11 | C14 | 109.1° | 110.5° |
| C11 | C08 | H13 | 108.5° | 109.4° |
| C11 | C08 | H14 | 108.5° | 109.5° |
| C08 | C11 | H15 | 110.5° | 110.4° |
| C10 | C11 | C14 | 101.7° | 104.2° |
| C11 | C10 | C12 | 104.9° | 102.8° |
| C11 | C10 | H7 | 114.0° | 110.8° |
| C10 | C11 | H15 | 114.2° | 110.6° |
| C11 | C14 | C13 | 106.0° | 106.6° |
| C11 | C14 | H1 | 110.3° | 110.0° |
| C11 | C14 | H2 | 110.3° | 110.1° |
| C14 | C11 | H15 | 108.4° | 110.6° |
| C01 | C02 | C03 | 121.0° | 120.3° |
| C02 | C01 | H8 | 119.6° | 119.9° |
| C01 | C02 | H9 | 119.5° | 119.8° |
| C05 | C04 | C03 | 120.0° | 119.8° |
| C05 | C04 | H11 | 120.0° | 120.1° |
| C10 | C12 | C13 | 103.6° | 104.2° |
| C10 | C12 | H5 | 110.9° | 110.4° |
| C10 | C12 | H6 | 110.9° | 110.6° |
| C12 | C10 | H7 | 109.0° | 110.8° |
| C14 | C13 | C12 | 105.6° | 106.6° |
| C13 | C14 | H1 | 110.4° | 110.1° |
| C13 | C14 | H2 | 110.3° | 110.0° |
| C14 | C13 | H3 | 110.4° | 110.0° |
| C14 | C13 | H4 | 110.4° | 110.0° |
| C12 | C13 | H3 | 110.5° | 110.1° |
| C12 | C13 | H4 | 110.4° | 110.0° |
| C13 | C12 | H5 | 110.9° | 110.5° |
| C13 | C12 | H6 | 110.9° | 110.5° |
| C02 | C03 | C04 | 118.4° | 120.2° |
| C03 | C02 | H9 | 119.5° | 119.9° |
| C02 | C03 | H10 | 120.8° | 119.9° |
| C04 | C03 | H10 | 120.8° | 119.9° |
| C03 | C04 | H11 | 120.0° | 120.1° |
| H1 | C14 | H2 | 109.5° | 110.1° |
| H3 | C13 | H4 | 109.5° | 110.0° |
| H5 | C12 | H6 | 109.5° | 110.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C09 | C08 | O17 | 179.8° | 179.9° |
| O15 | C09 | C08 | C11 | 79.7° | 0.1° |
| O15 | C09 | C08 | H13 | 159.8° | 120.0° |
| O15 | C09 | C08 | H14 | 40.8° | 120.0° |
| O15 | C09 | O17 | H16 | 0.0° | 0.0° |
| O16 | C07 | C05 | C06 | 8.5° | 179.8° |
| O16 | C07 | C05 | C10 | 178.1° | 180.0° |
| O16 | C07 | C10 | C11 | 11.2° | 19.8° |
| O16 | C07 | C05 | C04 | 172.8° | 0.0° |
| O16 | C07 | C10 | C12 | 102.8° | 93.5° |
| O16 | C07 | C10 | H7 | 139.0° | 143.2° |
| C01 | C06 | C05 | H12 | 180.0° | 179.5° |
| C01 | C06 | C05 | C07 | 178.7° | 179.8° |
| C06 | C01 | C02 | H8 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.1° | 0.4° |
| C06 | C01 | C02 | C03 | 0.4° | 0.2° |
| C06 | C01 | C02 | H9 | 179.6° | 179.8° |
| C06 | C05 | C07 | C04 | 178.7° | 179.8° |
| C06 | C05 | C07 | C10 | 169.6° | 0.3° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | C03 | 0.7° | 0.2° |
| C05 | C06 | C01 | H8 | 179.9° | 179.8° |
| C06 | C05 | C04 | H11 | 179.3° | 179.8° |
| C09 | C08 | C11 | H13 | 120.5° | 119.9° |
| C09 | C08 | C11 | H14 | 120.5° | 120.0° |
| C09 | C08 | C11 | C10 | 61.9° | 175.0° |
| C09 | C08 | C11 | C14 | 173.9° | 70.3° |
| C09 | C08 | H13 | H14 | 118.3° | 120.0° |
| C09 | C08 | C11 | H15 | 67.0° | 52.4° |
| C08 | C09 | O17 | H16 | 179.8° | 179.9° |
| O17 | C09 | C08 | C11 | 100.1° | 180.0° |
| O17 | C09 | C08 | H13 | 20.5° | 60.1° |
| O17 | C09 | C08 | H14 | 139.4° | 59.9° |
| C05 | C07 | C10 | C11 | 170.7° | 160.1° |
| C05 | C07 | C10 | C12 | 75.3° | 86.5° |
| C07 | C05 | C04 | C03 | 179.4° | 180.0° |
| C05 | C07 | C10 | H7 | 42.9° | 36.7° |
| C07 | C05 | C04 | H11 | 0.6° | 0.0° |
| C07 | C05 | C06 | H12 | 1.3° | 0.2° |
| C07 | C10 | C11 | C08 | 89.8° | 85.1° |
| C07 | C10 | C11 | C12 | 115.0° | 118.3° |
| C07 | C10 | C11 | H7 | 125.7° | 123.3° |
| C07 | C10 | C11 | C14 | 153.6° | 156.3° |
| C10 | C07 | C05 | C04 | 9.2° | 180.0° |
| C07 | C10 | C12 | H7 | 118.9° | 123.1° |
| C07 | C10 | C12 | C13 | 145.0° | 156.5° |
| C07 | C10 | C12 | H5 | 25.9° | 84.9° |
| C07 | C10 | C12 | H6 | 96.0° | 37.7° |
| C07 | C10 | C11 | H15 | 37.2° | 37.5° |
| C08 | C11 | C10 | C14 | 116.5° | 118.6° |
| C08 | C11 | C10 | H15 | 127.0° | 122.5° |
| C08 | C11 | C14 | H15 | 120.3° | 122.5° |
| C08 | C11 | C10 | C12 | 155.1° | 156.6° |
| C08 | C11 | C14 | C13 | 162.7° | 142.3° |
| C08 | C11 | C14 | H1 | 43.2° | 98.4° |
| C08 | C11 | C14 | H2 | 77.8° | 23.0° |
| C08 | C11 | C10 | H7 | 35.9° | 38.2° |
| C11 | C08 | H13 | H14 | 118.3° | 120.0° |
| C10 | C11 | C14 | H15 | 120.6° | 118.8° |
| C11 | C10 | C12 | H7 | 122.6° | 118.4° |
| C10 | C11 | C14 | C13 | 43.6° | 23.6° |
| C11 | C10 | C12 | C13 | 26.5° | 38.0° |
| C10 | C11 | C14 | H1 | 75.8° | 142.9° |
| C10 | C11 | C14 | H2 | 163.1° | 95.7° |
| C11 | C10 | C12 | H5 | 92.6° | 156.6° |
| C11 | C10 | C12 | H6 | 145.5° | 80.8° |
| C10 | C11 | C08 | H13 | 58.6° | 55.1° |
| C10 | C11 | C08 | H14 | 177.6° | 65.0° |
| C14 | C11 | C10 | C12 | 38.6° | 38.0° |
| C11 | C14 | C13 | H1 | 119.4° | 119.2° |
| C11 | C14 | C13 | H2 | 119.4° | 119.3° |
| C11 | C14 | C13 | C12 | 24.5° | 0.0° |
| C11 | C14 | H1 | H2 | 121.6° | 121.4° |
| C11 | C14 | C13 | H3 | 143.9° | 119.3° |
| C11 | C14 | C13 | H4 | 94.9° | 119.4° |
| C14 | C11 | C10 | H7 | 80.7° | 80.4° |
| C14 | C11 | C08 | H13 | 53.4° | 169.8° |
| C14 | C11 | C08 | H14 | 65.5° | 49.8° |
| C01 | C02 | C03 | H9 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 1.0° | 0.0° |
| C01 | C02 | C03 | H10 | 179.0° | 180.0° |
| C02 | C01 | C06 | H12 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 1.1° | 0.0° |
| C05 | C04 | C03 | H11 | 180.0° | 180.0° |
| C05 | C04 | C03 | H10 | 178.8° | 180.0° |
| C04 | C05 | C06 | H12 | 179.9° | 180.0° |
| C10 | C12 | C13 | C14 | 3.0° | 23.7° |
| C10 | C12 | C13 | H5 | 119.1° | 118.6° |
| C10 | C12 | C13 | H6 | 119.0° | 118.8° |
| C10 | C12 | C13 | H3 | 122.4° | 95.7° |
| C10 | C12 | C13 | H4 | 116.4° | 143.0° |
| C10 | C12 | H5 | H6 | 122.7° | 122.7° |
| C12 | C10 | C11 | H15 | 77.9° | 80.8° |
| C14 | C13 | C12 | H3 | 119.4° | 119.3° |
| C14 | C13 | C12 | H4 | 119.4° | 119.3° |
| C13 | C14 | H1 | H2 | 121.6° | 121.4° |
| C14 | C13 | H3 | H4 | 121.8° | 121.4° |
| C14 | C13 | C12 | H5 | 122.1° | 142.3° |
| C14 | C13 | C12 | H6 | 116.1° | 95.2° |
| C13 | C14 | C11 | H15 | 76.9° | 95.2° |
| C12 | C13 | C14 | H1 | 95.0° | 119.2° |
| C12 | C13 | C14 | H2 | 143.9° | 119.3° |
| C12 | C13 | H3 | H4 | 121.8° | 121.4° |
| C13 | C12 | H5 | H6 | 122.7° | 122.6° |
| C13 | C12 | C10 | H7 | 96.1° | 80.4° |
| C02 | C03 | C04 | H10 | 180.0° | 179.9° |
| C03 | C02 | C01 | H8 | 179.7° | 180.0° |
| C02 | C03 | C04 | H11 | 178.8° | 180.0° |
| C04 | C03 | C02 | H9 | 179.0° | 179.9° |
| H1 | C14 | C13 | H3 | 24.5° | 121.4° |
| H1 | C14 | C13 | H4 | 145.7° | 0.1° |
| H1 | C14 | C11 | H15 | 163.6° | 24.1° |
| H2 | C14 | C13 | H3 | 96.7° | 0.0° |
| H2 | C14 | C13 | H4 | 24.5° | 121.4° |
| H2 | C14 | C11 | H15 | 42.5° | 145.5° |
| H3 | C13 | C12 | H5 | 118.5° | 22.9° |
| H3 | C13 | C12 | H6 | 3.3° | 145.5° |
| H4 | C13 | C12 | H5 | 2.7° | 98.4° |
| H4 | C13 | C12 | H6 | 124.5° | 24.1° |
| H5 | C12 | C10 | H7 | 144.8° | 38.2° |
| H6 | C12 | C10 | H7 | 23.0° | 160.8° |
| H7 | C10 | C11 | H15 | 162.9° | 160.8° |
| H8 | C01 | C02 | H9 | 0.4° | 0.1° |
| H8 | C01 | C06 | H12 | 0.1° | 0.2° |
| H9 | C02 | C03 | H10 | 1.0° | 0.0° |
| H10 | C03 | C04 | H11 | 1.2° | 0.0° |
| H13 | C08 | C11 | H15 | 172.4° | 67.5° |
| H14 | C08 | C11 | H15 | 53.5° | 172.4° |
