ES8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C17 | doub | 1.21Å | 1.25Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | O15 | sing | 1.43Å | 1.42Å | |
| C17 | O18 | sing | 1.34Å | 1.25Å | |
| O15 | N14 | sing | 1.42Å | 1.25Å | |
| N14 | C07 | doub | 1.30Å | 1.36Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C03 | sing | 1.48Å | 1.50Å | |
| C07 | C08 | sing | 1.48Å | 1.49Å | |
| C03 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C09 | sing | 1.48Å | 1.49Å | |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| O18 | H1 | sing | 0.97Å | 0.95Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C17 | C16 | 118.4° | 120.0° |
| O19 | C17 | O18 | 122.8° | 120.0° |
| C17 | C16 | O15 | 107.6° | 109.5° |
| C16 | C17 | O18 | 118.8° | 120.0° |
| C17 | C16 | H2 | 110.0° | 109.5° |
| C17 | C16 | H3 | 110.0° | 109.5° |
| C16 | O15 | N14 | 116.3° | 114.0° |
| O15 | C16 | H2 | 109.9° | 109.5° |
| O15 | C16 | H3 | 109.9° | 109.5° |
| C17 | O18 | H1 | 109.5° | 117.0° |
| O15 | N14 | C07 | 122.4° | 120.0° |
| N14 | C07 | C03 | 125.5° | 126.5° |
| N14 | C07 | C08 | 122.2° | 126.5° |
| C03 | C04 | C05 | 117.0° | 119.9° |
| C04 | C03 | C07 | 135.3° | 132.3° |
| C04 | C03 | C02 | 122.2° | 119.9° |
| C03 | C04 | H4 | 121.5° | 120.1° |
| C04 | C05 | C06 | 121.0° | 120.3° |
| C05 | C04 | H4 | 121.5° | 120.0° |
| C04 | C05 | H5 | 119.5° | 119.8° |
| C03 | C07 | C08 | 112.3° | 107.0° |
| C07 | C03 | C02 | 102.5° | 107.8° |
| C07 | C08 | C13 | 134.4° | 132.3° |
| C07 | C08 | C09 | 102.9° | 107.8° |
| C03 | C02 | C09 | 111.2° | 108.7° |
| C03 | C02 | C01 | 121.1° | 119.5° |
| C05 | C06 | C01 | 121.1° | 120.4° |
| C06 | C05 | H5 | 119.5° | 119.8° |
| C05 | C06 | H6 | 119.5° | 119.8° |
| C13 | C08 | C09 | 122.7° | 119.9° |
| C08 | C13 | C12 | 116.8° | 119.9° |
| C08 | C13 | H8 | 121.6° | 120.0° |
| C08 | C09 | C02 | 111.0° | 108.7° |
| C08 | C09 | C10 | 120.9° | 119.4° |
| C13 | C12 | C11 | 120.9° | 120.3° |
| C12 | C13 | H8 | 121.6° | 120.1° |
| C13 | C12 | H9 | 119.6° | 119.8° |
| C09 | C02 | C01 | 127.7° | 131.8° |
| C02 | C09 | C10 | 128.1° | 131.9° |
| C02 | C01 | C06 | 117.6° | 120.0° |
| C02 | C01 | H7 | 121.2° | 120.0° |
| C01 | C06 | H6 | 119.4° | 119.8° |
| C06 | C01 | H7 | 121.2° | 120.0° |
| C09 | C10 | C11 | 117.4° | 120.0° |
| C09 | C10 | H11 | 121.3° | 120.0° |
| C12 | C11 | C10 | 121.4° | 120.5° |
| C11 | C12 | H9 | 119.5° | 119.9° |
| C12 | C11 | H10 | 119.3° | 119.8° |
| C10 | C11 | H10 | 119.3° | 119.7° |
| C11 | C10 | H11 | 121.3° | 120.0° |
| H2 | C16 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C17 | C16 | O18 | 179.5° | 179.8° |
| O19 | C17 | C16 | O15 | 103.3° | 0.1° |
| O19 | C17 | O18 | H1 | 0.0° | 0.0° |
| O19 | C17 | C16 | H2 | 16.4° | 120.0° |
| O19 | C17 | C16 | H3 | 137.0° | 120.0° |
| C17 | C16 | O15 | H2 | 119.7° | 120.0° |
| C17 | C16 | O15 | H3 | 119.7° | 120.0° |
| C17 | C16 | O15 | N14 | 63.4° | 180.0° |
| C16 | C17 | O18 | H1 | 179.5° | 179.8° |
| C17 | C16 | H2 | H3 | 120.9° | 120.0° |
| O15 | C16 | C17 | O18 | 76.2° | 179.7° |
| C16 | O15 | N14 | C07 | 173.6° | 180.0° |
| O15 | C16 | H2 | H3 | 120.9° | 120.0° |
| O18 | C17 | C16 | H2 | 164.1° | 60.2° |
| O18 | C17 | C16 | H3 | 43.5° | 59.7° |
| O15 | N14 | C07 | C03 | 0.8° | 180.0° |
| O15 | N14 | C07 | C08 | 179.5° | 0.3° |
| N14 | O15 | C16 | H2 | 176.9° | 60.0° |
| N14 | O15 | C16 | H3 | 56.4° | 60.0° |
| N14 | C07 | C03 | C04 | 0.2° | 0.0° |
| N14 | C07 | C03 | C08 | 179.7° | 179.8° |
| N14 | C07 | C03 | C02 | 179.7° | 180.0° |
| N14 | C07 | C08 | C13 | 0.3° | 0.0° |
| N14 | C07 | C08 | C09 | 179.8° | 180.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C04 | C03 | C07 | C02 | 179.9° | 180.0° |
| C04 | C03 | C07 | C08 | 179.9° | 179.7° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C02 | C09 | 180.0° | 179.8° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C03 | C04 | C05 | H5 | 179.9° | 180.0° |
| C05 | C04 | C03 | C07 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.0° |
| C04 | C05 | C06 | H6 | 179.9° | 180.0° |
| C03 | C07 | C08 | C13 | 180.0° | 179.8° |
| C03 | C07 | C08 | C09 | 0.0° | 0.2° |
| C07 | C03 | C02 | C09 | 0.1° | 0.2° |
| C07 | C03 | C02 | C01 | 179.9° | 180.0° |
| C07 | C03 | C04 | H4 | 0.0° | 0.1° |
| C08 | C07 | C03 | C02 | 0.1° | 0.2° |
| C07 | C08 | C13 | C09 | 179.9° | 180.0° |
| C07 | C08 | C13 | C12 | 179.8° | 180.0° |
| C07 | C08 | C09 | C02 | 0.1° | 0.1° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C13 | H8 | 0.1° | 0.0° |
| C03 | C02 | C09 | C08 | 0.2° | 0.0° |
| C03 | C02 | C09 | C01 | 179.7° | 179.8° |
| C03 | C02 | C01 | C06 | 0.3° | 0.0° |
| C03 | C02 | C09 | C10 | 179.9° | 179.8° |
| C02 | C03 | C04 | H4 | 179.9° | 180.0° |
| C03 | C02 | C01 | H7 | 179.7° | 179.9° |
| C05 | C06 | C01 | C02 | 0.2° | 0.0° |
| C05 | C06 | C01 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | H4 | 179.9° | 180.0° |
| C05 | C06 | C01 | H7 | 179.8° | 179.9° |
| C08 | C13 | C12 | H8 | 180.0° | 179.9° |
| C13 | C08 | C09 | C02 | 179.9° | 179.9° |
| C13 | C08 | C09 | C10 | 0.2° | 0.0° |
| C08 | C13 | C12 | C11 | 0.4° | 0.1° |
| C08 | C13 | C12 | H9 | 179.6° | 180.0° |
| C09 | C08 | C13 | C12 | 0.1° | 0.0° |
| C08 | C09 | C02 | C10 | 179.8° | 179.9° |
| C08 | C09 | C02 | C01 | 179.9° | 179.8° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | C13 | H8 | 180.0° | 180.0° |
| C08 | C09 | C10 | H11 | 179.9° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C13 | C12 | C11 | H10 | 179.5° | 180.0° |
| C09 | C02 | C01 | C06 | 179.9° | 179.7° |
| C02 | C09 | C10 | C11 | 179.8° | 179.8° |
| C09 | C02 | C01 | H7 | 0.1° | 0.4° |
| C02 | C09 | C10 | H11 | 0.2° | 0.1° |
| C02 | C01 | C06 | H7 | 180.0° | 179.9° |
| C01 | C02 | C09 | C10 | 0.4° | 0.1° |
| C02 | C01 | C06 | H6 | 179.8° | 180.0° |
| C01 | C06 | C05 | H5 | 179.9° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C09 | C10 | C11 | H11 | 180.0° | 180.0° |
| C09 | C10 | C11 | H10 | 179.8° | 179.9° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | H8 | 179.6° | 180.0° |
| C12 | C11 | C10 | H11 | 179.8° | 179.9° |
| C10 | C11 | C12 | H9 | 179.5° | 180.0° |
| H4 | C04 | C05 | H5 | 0.1° | 0.0° |
| H5 | C05 | C06 | H6 | 0.1° | 0.0° |
| H6 | C06 | C01 | H7 | 0.2° | 0.1° |
| H8 | C13 | C12 | H9 | 0.4° | 0.1° |
| H9 | C12 | C11 | H10 | 0.5° | 0.1° |
| H10 | C11 | C10 | H11 | 0.2° | 0.1° |
