KSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C06 | sing | 1.36Å | 1.40Å | |
| O16 | C09 | doub | 1.21Å | 1.25Å | |
| O17 | C07 | doub | 1.21Å | 1.18Å | |
| C12 | C15 | sing | 1.55Å | 1.53Å | |
| C12 | C08 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.55Å | 1.51Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | O18 | sing | 1.34Å | 1.25Å | |
| C06 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C05 | sing | 1.47Å | 1.53Å | |
| C07 | C11 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | sing | 1.54Å | 1.58Å | |
| C14 | C13 | sing | 1.54Å | 1.58Å | |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.54Å | 1.52Å | |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| O18 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C06 | C01 | 120.3° | 120.2° |
| O10 | C06 | C05 | 119.0° | 120.2° |
| C06 | O10 | H15 | 109.5° | 114.0° |
| O16 | C09 | C08 | 118.7° | 120.0° |
| O16 | C09 | O18 | 120.8° | 120.0° |
| O17 | C07 | C05 | 120.0° | 120.0° |
| O17 | C07 | C11 | 119.3° | 120.0° |
| C15 | C12 | C08 | 111.2° | 110.7° |
| C15 | C12 | C11 | 106.6° | 102.8° |
| C12 | C15 | C14 | 102.6° | 104.2° |
| C15 | C12 | H2 | 109.4° | 110.8° |
| C12 | C15 | H5 | 111.2° | 110.5° |
| C12 | C15 | H6 | 111.2° | 110.5° |
| C08 | C12 | C11 | 110.5° | 110.8° |
| C12 | C08 | C09 | 110.0° | 109.5° |
| C08 | C12 | H2 | 109.3° | 110.8° |
| C12 | C08 | H11 | 109.3° | 109.4° |
| C12 | C08 | H12 | 109.3° | 109.5° |
| C12 | C11 | C07 | 107.3° | 110.6° |
| C12 | C11 | C13 | 108.8° | 104.2° |
| C12 | C11 | H1 | 111.3° | 110.5° |
| C11 | C12 | H2 | 109.8° | 110.8° |
| C08 | C09 | O18 | 120.4° | 120.0° |
| C09 | C08 | H11 | 109.3° | 109.5° |
| C09 | C08 | H12 | 109.3° | 109.5° |
| C09 | O18 | H16 | 109.5° | 117.0° |
| C01 | C06 | C05 | 120.6° | 119.6° |
| C06 | C01 | C02 | 118.6° | 120.2° |
| C06 | C01 | H7 | 120.7° | 119.9° |
| C06 | C05 | C07 | 118.3° | 120.2° |
| C06 | C05 | C04 | 120.3° | 119.6° |
| C05 | C07 | C11 | 120.7° | 120.0° |
| C07 | C05 | C04 | 121.4° | 120.2° |
| C07 | C11 | C13 | 107.1° | 110.5° |
| C07 | C11 | H1 | 111.0° | 110.4° |
| C15 | C14 | C13 | 104.1° | 106.6° |
| C15 | C14 | H3 | 110.8° | 110.0° |
| C15 | C14 | H4 | 110.8° | 110.1° |
| C14 | C15 | H5 | 111.2° | 110.5° |
| C14 | C15 | H6 | 111.1° | 110.5° |
| C14 | C13 | C11 | 105.1° | 106.6° |
| C13 | C14 | H3 | 110.8° | 110.0° |
| C13 | C14 | H4 | 110.8° | 110.0° |
| C14 | C13 | H13 | 110.5° | 110.1° |
| C14 | C13 | H14 | 110.5° | 110.0° |
| C01 | C02 | C03 | 121.4° | 120.4° |
| C02 | C01 | H7 | 120.7° | 119.9° |
| C01 | C02 | H8 | 119.3° | 119.8° |
| C05 | C04 | C03 | 119.7° | 119.9° |
| C05 | C04 | H10 | 120.2° | 120.0° |
| C13 | C11 | H1 | 111.1° | 110.5° |
| C11 | C13 | H13 | 110.5° | 110.0° |
| C11 | C13 | H14 | 110.5° | 110.0° |
| C02 | C03 | C04 | 119.5° | 120.3° |
| C03 | C02 | H8 | 119.3° | 119.8° |
| C02 | C03 | H9 | 120.3° | 119.9° |
| C04 | C03 | H9 | 120.2° | 119.8° |
| C03 | C04 | H10 | 120.2° | 120.1° |
| H3 | C14 | H4 | 109.5° | 110.0° |
| H5 | C15 | H6 | 109.5° | 110.6° |
| H11 | C08 | H12 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C06 | C01 | C05 | 179.5° | 179.5° |
| O10 | C06 | C05 | C07 | 0.1° | 0.3° |
| O10 | C06 | C01 | C02 | 180.0° | 180.0° |
| O10 | C06 | C05 | C04 | 180.0° | 180.0° |
| O10 | C06 | C01 | H7 | 0.1° | 0.2° |
| O16 | C09 | C08 | C12 | 67.5° | 0.0° |
| O16 | C09 | C08 | O18 | 179.8° | 180.0° |
| O16 | C09 | C08 | H11 | 52.6° | 120.0° |
| O16 | C09 | C08 | H12 | 172.5° | 120.0° |
| O16 | C09 | O18 | H16 | 0.0° | 0.1° |
| O17 | C07 | C11 | C12 | 27.8° | 21.3° |
| O17 | C07 | C05 | C06 | 2.6° | 0.3° |
| O17 | C07 | C05 | C11 | 178.7° | 180.0° |
| O17 | C07 | C05 | C04 | 177.3° | 180.0° |
| O17 | C07 | C11 | C13 | 88.9° | 93.5° |
| O17 | C07 | C11 | H1 | 149.7° | 143.9° |
| C15 | C12 | C08 | C11 | 118.2° | 113.3° |
| C15 | C12 | C08 | H2 | 120.9° | 123.3° |
| C15 | C12 | C11 | H2 | 118.4° | 118.3° |
| C15 | C12 | C08 | C09 | 170.9° | 66.4° |
| C15 | C12 | C11 | C07 | 134.7° | 156.7° |
| C12 | C15 | C14 | H5 | 118.9° | 118.7° |
| C12 | C15 | C14 | H6 | 118.9° | 118.6° |
| C12 | C15 | C14 | C13 | 34.9° | 23.6° |
| C15 | C12 | C11 | C13 | 19.1° | 38.0° |
| C15 | C12 | C11 | H1 | 103.7° | 80.8° |
| C12 | C15 | C14 | H3 | 154.0° | 142.9° |
| C12 | C15 | C14 | H4 | 84.2° | 95.7° |
| C12 | C15 | H5 | H6 | 123.2° | 122.6° |
| C15 | C12 | C08 | H11 | 50.8° | 53.6° |
| C15 | C12 | C08 | H12 | 69.0° | 173.5° |
| C08 | C12 | C11 | H2 | 120.7° | 123.4° |
| C12 | C08 | C09 | H11 | 120.1° | 120.0° |
| C12 | C08 | C09 | H12 | 120.1° | 120.0° |
| C12 | C08 | C09 | O18 | 112.7° | 180.0° |
| C08 | C12 | C11 | C07 | 104.3° | 85.0° |
| C08 | C12 | C15 | C14 | 153.9° | 156.3° |
| C08 | C12 | C11 | C13 | 140.1° | 156.3° |
| C08 | C12 | C11 | H1 | 17.3° | 37.5° |
| C08 | C12 | C15 | H5 | 35.0° | 37.6° |
| C08 | C12 | C15 | H6 | 87.2° | 85.1° |
| C12 | C08 | H11 | H12 | 119.8° | 120.0° |
| C11 | C12 | C08 | C09 | 70.9° | 179.8° |
| C12 | C11 | C07 | C05 | 150.9° | 158.7° |
| C12 | C11 | C07 | C13 | 116.8° | 114.8° |
| C12 | C11 | C07 | H1 | 121.8° | 122.6° |
| C11 | C12 | C15 | C14 | 33.4° | 37.9° |
| C12 | C11 | C13 | C14 | 3.5° | 23.6° |
| C12 | C11 | C13 | H1 | 122.9° | 118.7° |
| C11 | C12 | C15 | H5 | 85.5° | 80.7° |
| C11 | C12 | C15 | H6 | 152.3° | 156.6° |
| C11 | C12 | C08 | H11 | 169.0° | 59.8° |
| C11 | C12 | C08 | H12 | 49.1° | 60.2° |
| C12 | C11 | C13 | H13 | 115.9° | 95.7° |
| C12 | C11 | C13 | H14 | 122.8° | 142.9° |
| C09 | C08 | C12 | H2 | 50.0° | 56.8° |
| C09 | C08 | H11 | H12 | 119.8° | 120.0° |
| C08 | C09 | O18 | H16 | 179.8° | 179.9° |
| O18 | C09 | C08 | H11 | 127.2° | 60.0° |
| O18 | C09 | C08 | H12 | 7.3° | 60.0° |
| C01 | C06 | C05 | C07 | 179.5° | 179.8° |
| C06 | C01 | C02 | H7 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.4° | 0.6° |
| C06 | C01 | C02 | C03 | 0.2° | 0.2° |
| C06 | C01 | C02 | H8 | 179.8° | 179.8° |
| C01 | C06 | O10 | H15 | 178.4° | 90.0° |
| C06 | C05 | C07 | C04 | 179.9° | 179.6° |
| C06 | C05 | C07 | C11 | 176.1° | 179.7° |
| C05 | C06 | C01 | C02 | 0.5° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.4° |
| C05 | C06 | C01 | H7 | 179.5° | 179.7° |
| C06 | C05 | C04 | H10 | 179.9° | 179.8° |
| C05 | C06 | O10 | H15 | 1.1° | 89.5° |
| C05 | C07 | C11 | C13 | 92.4° | 86.4° |
| C07 | C05 | C04 | C03 | 179.8° | 180.0° |
| C05 | C07 | C11 | H1 | 29.1° | 36.1° |
| C07 | C05 | C04 | H10 | 0.2° | 0.1° |
| C07 | C11 | C13 | C14 | 112.3° | 142.4° |
| C11 | C07 | C05 | C04 | 4.0° | 0.1° |
| C07 | C11 | C13 | H1 | 121.3° | 122.5° |
| C07 | C11 | C12 | H2 | 16.4° | 38.3° |
| C07 | C11 | C13 | H13 | 128.4° | 23.1° |
| C07 | C11 | C13 | H14 | 7.0° | 98.3° |
| C15 | C14 | C13 | H3 | 119.1° | 119.3° |
| C15 | C14 | C13 | H4 | 119.1° | 119.3° |
| C15 | C14 | C13 | C11 | 23.8° | 0.0° |
| C14 | C15 | C12 | H2 | 85.2° | 80.4° |
| C15 | C14 | H3 | H4 | 122.5° | 121.4° |
| C14 | C15 | H5 | H6 | 123.2° | 122.6° |
| C15 | C14 | C13 | H13 | 95.5° | 119.3° |
| C15 | C14 | C13 | H14 | 143.2° | 119.3° |
| C14 | C13 | C11 | H13 | 119.3° | 119.3° |
| C14 | C13 | C11 | H14 | 119.3° | 119.3° |
| C14 | C13 | C11 | H1 | 126.4° | 95.1° |
| C13 | C14 | H3 | H4 | 122.5° | 121.4° |
| C13 | C14 | C15 | H5 | 84.0° | 95.1° |
| C13 | C14 | C15 | H6 | 153.8° | 142.2° |
| C14 | C13 | H13 | H14 | 122.0° | 121.4° |
| C01 | C02 | C03 | H8 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H9 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.1° |
| C05 | C04 | C03 | H10 | 180.0° | 179.9° |
| C05 | C04 | C03 | H9 | 179.8° | 179.9° |
| C13 | C11 | C12 | H2 | 99.3° | 80.4° |
| C11 | C13 | C14 | H3 | 143.0° | 119.3° |
| C11 | C13 | C14 | H4 | 95.3° | 119.3° |
| C11 | C13 | H13 | H14 | 122.0° | 121.4° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | H7 | 179.7° | 179.9° |
| C02 | C03 | C04 | H10 | 179.8° | 179.9° |
| C04 | C03 | C02 | H8 | 179.9° | 180.0° |
| H1 | C11 | C12 | H2 | 138.0° | 160.9° |
| H1 | C11 | C13 | H13 | 7.1° | 145.6° |
| H1 | C11 | C13 | H14 | 114.3° | 24.2° |
| H2 | C12 | C15 | H5 | 155.9° | 160.9° |
| H2 | C12 | C15 | H6 | 33.6° | 38.2° |
| H2 | C12 | C08 | H11 | 70.1° | 176.9° |
| H2 | C12 | C08 | H12 | 170.1° | 63.2° |
| H3 | C14 | C15 | H5 | 35.1° | 24.2° |
| H3 | C14 | C15 | H6 | 87.1° | 98.5° |
| H3 | C14 | C13 | H13 | 23.6° | 121.4° |
| H3 | C14 | C13 | H14 | 97.7° | 0.0° |
| H4 | C14 | C15 | H5 | 156.9° | 145.6° |
| H4 | C14 | C15 | H6 | 34.7° | 22.9° |
| H4 | C14 | C13 | H13 | 145.4° | 0.0° |
| H4 | C14 | C13 | H14 | 24.0° | 121.4° |
| H7 | C01 | C02 | H8 | 0.2° | 0.0° |
| H8 | C02 | C03 | H9 | 0.1° | 0.0° |
| H9 | C03 | C04 | H10 | 0.2° | 0.1° |
