KSP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C07 | doub | 1.21Å | 1.18Å | |
| O10 | C06 | sing | 1.36Å | 1.40Å | |
| O18 | C09 | doub | 1.21Å | 1.24Å | |
| C07 | C11 | sing | 1.51Å | 1.56Å | |
| C07 | C05 | sing | 1.47Å | 1.54Å | |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C09 | O16 | sing | 1.34Å | 1.26Å | |
| C08 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.50Å | |
| C11 | C13 | sing | 1.54Å | 1.53Å | |
| C06 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.54Å | 1.54Å | |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.55Å | 1.58Å | |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.55Å | 1.59Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C07 | C11 | 115.5° | 120.0° |
| O17 | C07 | C05 | 114.5° | 120.0° |
| O10 | C06 | C05 | 117.8° | 120.1° |
| O10 | C06 | C01 | 119.7° | 120.2° |
| C06 | O10 | H15 | 109.5° | 114.0° |
| O18 | C09 | C08 | 118.4° | 120.0° |
| O18 | C09 | O16 | 120.2° | 120.0° |
| C11 | C07 | C05 | 130.0° | 120.0° |
| C07 | C11 | C12 | 116.7° | 110.0° |
| C07 | C11 | C13 | 113.6° | 110.0° |
| C07 | C11 | H5 | 106.2° | 110.1° |
| C07 | C05 | C06 | 113.4° | 120.2° |
| C07 | C05 | C04 | 127.2° | 120.3° |
| C08 | C09 | O16 | 121.4° | 120.0° |
| C09 | C08 | C12 | 112.0° | 109.5° |
| C09 | C08 | H13 | 108.8° | 109.5° |
| C09 | C08 | H14 | 108.8° | 109.5° |
| C09 | O16 | H16 | 109.5° | 117.0° |
| C08 | C12 | C11 | 113.5° | 110.0° |
| C08 | C12 | C15 | 109.2° | 110.0° |
| C08 | C12 | H6 | 110.0° | 110.1° |
| C12 | C08 | H13 | 108.8° | 109.4° |
| C12 | C08 | H14 | 108.9° | 109.5° |
| C12 | C11 | C13 | 106.2° | 106.6° |
| C11 | C12 | C15 | 103.4° | 106.6° |
| C12 | C11 | H5 | 106.9° | 110.1° |
| C11 | C12 | H6 | 110.5° | 110.0° |
| C11 | C13 | C14 | 100.3° | 104.2° |
| C13 | C11 | H5 | 106.6° | 110.0° |
| C11 | C13 | H7 | 111.7° | 110.5° |
| C11 | C13 | H8 | 111.7° | 110.5° |
| C05 | C06 | C01 | 122.5° | 119.7° |
| C06 | C05 | C04 | 119.4° | 119.5° |
| C06 | C01 | C02 | 117.8° | 120.1° |
| C06 | C01 | H1 | 121.1° | 119.9° |
| C12 | C15 | C14 | 104.7° | 104.2° |
| C15 | C12 | H6 | 110.0° | 110.0° |
| C12 | C15 | H11 | 110.6° | 110.5° |
| C12 | C15 | H12 | 110.7° | 110.5° |
| C05 | C04 | C03 | 118.8° | 119.9° |
| C05 | C04 | H4 | 120.6° | 120.0° |
| C13 | C14 | C15 | 106.2° | 102.7° |
| C14 | C13 | H7 | 111.7° | 110.5° |
| C14 | C13 | H8 | 111.7° | 110.4° |
| C13 | C14 | H9 | 110.3° | 110.8° |
| C13 | C14 | H10 | 110.3° | 110.8° |
| C01 | C02 | C03 | 120.5° | 120.5° |
| C02 | C01 | H1 | 121.1° | 120.0° |
| C01 | C02 | H2 | 119.8° | 119.8° |
| C15 | C14 | H9 | 110.3° | 110.7° |
| C15 | C14 | H10 | 110.3° | 110.9° |
| C14 | C15 | H11 | 110.7° | 110.5° |
| C14 | C15 | H12 | 110.7° | 110.5° |
| C04 | C03 | C02 | 121.0° | 120.3° |
| C04 | C03 | H3 | 119.5° | 119.8° |
| C03 | C04 | H4 | 120.6° | 120.1° |
| C03 | C02 | H2 | 119.8° | 119.7° |
| C02 | C03 | H3 | 119.5° | 119.8° |
| H7 | C13 | H8 | 109.5° | 110.5° |
| H9 | C14 | H10 | 109.5° | 110.7° |
| H11 | C15 | H12 | 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) |
| O17 | C07 | C11 | C05 | 178.7° | 179.9° |
| O17 | C07 | C11 | C12 | 105.7° | 30.0° |
| O17 | C07 | C11 | C13 | 130.2° | 87.2° |
| O17 | C07 | C05 | C06 | 17.3° | 0.3° |
| O17 | C07 | C05 | C04 | 161.2° | 180.0° |
| O17 | C07 | C11 | H5 | 13.3° | 151.4° |
| O10 | C06 | C05 | C07 | 0.9° | 0.2° |
| O10 | C06 | C05 | C01 | 179.4° | 179.5° |
| O10 | C06 | C05 | C04 | 179.5° | 179.9° |
| O10 | C06 | C01 | C02 | 179.9° | 179.9° |
| O10 | C06 | C01 | H1 | 0.1° | 0.2° |
| O18 | C09 | C08 | O16 | 179.2° | 179.9° |
| O18 | C09 | C08 | C12 | 125.8° | 0.1° |
| O18 | C09 | C08 | H13 | 113.8° | 120.0° |
| O18 | C09 | C08 | H14 | 5.4° | 120.0° |
| O18 | C09 | O16 | H16 | 0.0° | 0.1° |
| C07 | C11 | C12 | C08 | 70.4° | 121.5° |
| C07 | C11 | C12 | C13 | 127.8° | 119.3° |
| C07 | C11 | C12 | H5 | 118.7° | 121.5° |
| C07 | C11 | C13 | H5 | 116.7° | 121.4° |
| C11 | C07 | C05 | C06 | 161.4° | 179.8° |
| C07 | C11 | C12 | C15 | 171.4° | 119.2° |
| C11 | C07 | C05 | C04 | 20.0° | 0.1° |
| C07 | C11 | C13 | C14 | 171.9° | 95.7° |
| C07 | C11 | C12 | H6 | 53.7° | 0.0° |
| C07 | C11 | C13 | H7 | 69.6° | 145.6° |
| C07 | C11 | C13 | H8 | 53.4° | 23.0° |
| C05 | C07 | C11 | C12 | 75.5° | 150.0° |
| C05 | C07 | C11 | C13 | 48.5° | 92.9° |
| C07 | C05 | C06 | C04 | 178.7° | 179.7° |
| C07 | C05 | C06 | C01 | 179.8° | 179.8° |
| C07 | C05 | C04 | C03 | 179.1° | 180.0° |
| C07 | C05 | C04 | H4 | 0.9° | 0.1° |
| C05 | C07 | C11 | H5 | 165.4° | 28.5° |
| C09 | C08 | C12 | H13 | 120.4° | 119.9° |
| C09 | C08 | C12 | H14 | 120.4° | 120.1° |
| C09 | C08 | C12 | C11 | 78.7° | 175.0° |
| C09 | C08 | C12 | C15 | 166.6° | 67.9° |
| C09 | C08 | C12 | H6 | 45.7° | 53.5° |
| C09 | C08 | H13 | H14 | 118.8° | 120.1° |
| C08 | C09 | O16 | H16 | 179.2° | 180.0° |
| O16 | C09 | C08 | C12 | 53.4° | 180.0° |
| O16 | C09 | C08 | H13 | 67.0° | 60.1° |
| O16 | C09 | C08 | H14 | 173.8° | 59.9° |
| C08 | C12 | C11 | C15 | 118.2° | 119.3° |
| C08 | C12 | C11 | H6 | 124.1° | 121.5° |
| C08 | C12 | C11 | C13 | 161.9° | 119.2° |
| C08 | C12 | C15 | H6 | 120.9° | 121.5° |
| C08 | C12 | C15 | C14 | 146.6° | 142.8° |
| C08 | C12 | C11 | H5 | 48.3° | 0.0° |
| C08 | C12 | C15 | H11 | 94.1° | 98.4° |
| C08 | C12 | C15 | H12 | 27.4° | 24.2° |
| C12 | C08 | H13 | H14 | 118.9° | 120.0° |
| C12 | C11 | C13 | H5 | 113.7° | 119.3° |
| C11 | C12 | C15 | H6 | 118.1° | 119.3° |
| C12 | C11 | C13 | C14 | 42.3° | 23.6° |
| C11 | C12 | C15 | C14 | 25.5° | 23.6° |
| C12 | C11 | C13 | H7 | 160.8° | 95.1° |
| C12 | C11 | C13 | H8 | 76.2° | 142.3° |
| C11 | C12 | C15 | H11 | 144.8° | 142.3° |
| C11 | C12 | C15 | H12 | 93.7° | 95.1° |
| C11 | C12 | C08 | H13 | 160.9° | 55.0° |
| C11 | C12 | C08 | H14 | 41.7° | 65.0° |
| C13 | C11 | C12 | C15 | 43.7° | 0.0° |
| C11 | C13 | C14 | H7 | 118.5° | 118.7° |
| C11 | C13 | C14 | H8 | 118.5° | 118.7° |
| C11 | C13 | C14 | C15 | 24.8° | 37.9° |
| C13 | C11 | C12 | H6 | 74.0° | 119.3° |
| C11 | C13 | H7 | H8 | 124.3° | 122.6° |
| C11 | C13 | C14 | H9 | 94.7° | 156.2° |
| C11 | C13 | C14 | H10 | 144.2° | 80.5° |
| C05 | C06 | C01 | C02 | 0.8° | 0.6° |
| C06 | C05 | C04 | C03 | 0.7° | 0.3° |
| C05 | C06 | C01 | H1 | 179.3° | 179.7° |
| C06 | C05 | C04 | H4 | 179.4° | 179.8° |
| C05 | C06 | O10 | H15 | 9.3° | 90.0° |
| C01 | C06 | C05 | C04 | 1.1° | 0.5° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.0° | 0.3° |
| C06 | C01 | C02 | H2 | 180.0° | 179.7° |
| C01 | C06 | O10 | H15 | 171.3° | 90.4° |
| C12 | C15 | C14 | C13 | 0.0° | 37.9° |
| C12 | C15 | C14 | H11 | 119.2° | 118.7° |
| C12 | C15 | C14 | H12 | 119.2° | 118.6° |
| C15 | C12 | C11 | H5 | 69.9° | 119.3° |
| C12 | C15 | C14 | H9 | 119.5° | 156.2° |
| C12 | C15 | C14 | H10 | 119.5° | 80.4° |
| C12 | C15 | H11 | H12 | 122.2° | 122.6° |
| C15 | C12 | C08 | H13 | 46.2° | 172.2° |
| C15 | C12 | C08 | H14 | 73.1° | 52.2° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C13 | C14 | C15 | H9 | 119.5° | 118.3° |
| C13 | C14 | C15 | H10 | 119.5° | 118.4° |
| C14 | C13 | C11 | H5 | 71.4° | 142.9° |
| C14 | C13 | H7 | H8 | 124.3° | 122.5° |
| C13 | C14 | H9 | H10 | 121.5° | 123.3° |
| C13 | C14 | C15 | H11 | 119.2° | 156.6° |
| C13 | C14 | C15 | H12 | 119.2° | 80.7° |
| C01 | C02 | C03 | C04 | 0.4° | 0.1° |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C01 | C02 | C03 | H3 | 179.7° | 179.9° |
| C14 | C15 | C12 | H6 | 92.5° | 95.7° |
| C15 | C14 | C13 | H7 | 143.3° | 80.8° |
| C15 | C14 | C13 | H8 | 93.7° | 156.6° |
| C15 | C14 | H9 | H10 | 121.5° | 123.4° |
| C14 | C15 | H11 | H12 | 122.2° | 122.6° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | H2 | 179.6° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | H4 | 179.9° | 180.0° |
| H1 | C01 | C02 | H2 | 0.0° | 0.0° |
| H2 | C02 | C03 | H3 | 0.4° | 0.0° |
| H3 | C03 | C04 | H4 | 0.0° | 0.0° |
| H5 | C11 | C12 | H6 | 172.4° | 121.5° |
| H5 | C11 | C13 | H7 | 47.1° | 24.2° |
| H5 | C11 | C13 | H8 | 170.1° | 98.4° |
| H6 | C12 | C15 | H11 | 26.7° | 23.1° |
| H6 | C12 | C15 | H12 | 148.2° | 145.7° |
| H6 | C12 | C08 | H13 | 74.7° | 66.4° |
| H6 | C12 | C08 | H14 | 166.1° | 173.6° |
| H7 | C13 | C14 | H9 | 23.8° | 37.5° |
| H7 | C13 | C14 | H10 | 97.3° | 160.8° |
| H8 | C13 | C14 | H9 | 146.8° | 85.1° |
| H8 | C13 | C14 | H10 | 25.7° | 38.2° |
| H9 | C14 | C15 | H11 | 121.3° | 85.0° |
| H9 | C14 | C15 | H12 | 0.2° | 37.6° |
| H10 | C14 | C15 | H11 | 0.2° | 38.3° |
| H10 | C14 | C15 | H12 | 121.3° | 160.9° |
