J8X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| C09 | O16 | sing | 1.43Å | 1.42Å | |
| C01 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| N07 | C02 | sing | 1.39Å | 1.45Å | |
| N07 | C10 | sing | 1.46Å | 1.45Å | |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C11 | sing | 1.47Å | 1.53Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.32Å | |
| O17 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| O17 | C13 | sing | 1.35Å | 1.30Å | Aromatic |
| C21 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.51Å | |
| C12 | C14 | sing | 1.43Å | 1.53Å | |
| C18 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | N20 | doub | 1.31Å | 1.32Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N15 | trip | 1.14Å | 1.13Å | |
| C19 | N20 | sing | 1.36Å | 1.41Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | N07 | 109.3° | 109.5° |
| C08 | C09 | O16 | 110.3° | 109.5° |
| C09 | C08 | H11 | 109.5° | 109.5° |
| C09 | C08 | H12 | 109.5° | 109.5° |
| C08 | C09 | H13 | 109.3° | 109.5° |
| C08 | C09 | H14 | 109.3° | 109.5° |
| C08 | N07 | C02 | 118.4° | 120.0° |
| C08 | N07 | C10 | 120.1° | 120.0° |
| N07 | C08 | H11 | 109.5° | 109.5° |
| N07 | C08 | H12 | 109.5° | 109.4° |
| O16 | C09 | H13 | 109.3° | 109.4° |
| O16 | C09 | H14 | 109.3° | 109.4° |
| C09 | O16 | H17 | 109.5° | 114.0° |
| C06 | C01 | C02 | 120.0° | 120.1° |
| C01 | C06 | C05 | 121.0° | 119.9° |
| C06 | C01 | H7 | 120.0° | 119.9° |
| C01 | C06 | H10 | 119.5° | 120.1° |
| C01 | C02 | N07 | 117.7° | 119.9° |
| C01 | C02 | C03 | 120.0° | 120.2° |
| C02 | C01 | H7 | 120.0° | 119.9° |
| C02 | N07 | C10 | 121.5° | 120.0° |
| N07 | C02 | C03 | 122.3° | 119.9° |
| N07 | C10 | H1 | 109.5° | 109.5° |
| N07 | C10 | H2 | 109.5° | 109.5° |
| N07 | C10 | H3 | 109.5° | 109.5° |
| C06 | C05 | C11 | 116.1° | 120.1° |
| C06 | C05 | C04 | 118.8° | 119.8° |
| C05 | C06 | H10 | 119.5° | 120.1° |
| C02 | C03 | C04 | 119.5° | 120.1° |
| C02 | C03 | H8 | 120.2° | 120.0° |
| C11 | C05 | C04 | 125.0° | 120.0° |
| C05 | C11 | C12 | 126.0° | 120.0° |
| C05 | C11 | H15 | 117.0° | 119.9° |
| C05 | C04 | C03 | 120.6° | 119.8° |
| C05 | C04 | H9 | 119.7° | 120.1° |
| C04 | C03 | H8 | 120.2° | 119.9° |
| C03 | C04 | H9 | 119.7° | 120.1° |
| C11 | C12 | C13 | 118.1° | 120.0° |
| C11 | C12 | C14 | 124.7° | 120.0° |
| C12 | C11 | H15 | 116.9° | 120.0° |
| C18 | O17 | C13 | 110.1° | 108.1° |
| O17 | C18 | C21 | 132.4° | 133.8° |
| O17 | C18 | C19 | 107.0° | 106.4° |
| O17 | C13 | C12 | 124.7° | 125.0° |
| O17 | C13 | N20 | 110.4° | 110.0° |
| C18 | C21 | C22 | 119.1° | 119.9° |
| C21 | C18 | C19 | 120.6° | 119.8° |
| C18 | C21 | H4 | 120.4° | 120.1° |
| C21 | C22 | C23 | 120.5° | 120.4° |
| C22 | C21 | H4 | 120.4° | 120.0° |
| C21 | C22 | H5 | 119.7° | 119.8° |
| C13 | C12 | C14 | 117.1° | 120.0° |
| C12 | C13 | N20 | 124.8° | 125.0° |
| C12 | C14 | N15 | 178.3° | 180.0° |
| C18 | C19 | N20 | 105.8° | 106.7° |
| C18 | C19 | C24 | 120.0° | 119.7° |
| C13 | N20 | C19 | 106.6° | 108.7° |
| C22 | C23 | C24 | 120.2° | 120.5° |
| C23 | C22 | H5 | 119.7° | 119.8° |
| C22 | C23 | H16 | 119.9° | 119.8° |
| N20 | C19 | C24 | 134.2° | 133.6° |
| C19 | C24 | C23 | 119.5° | 119.7° |
| C19 | C24 | H6 | 120.2° | 120.1° |
| C23 | C24 | H6 | 120.2° | 120.2° |
| C24 | C23 | H16 | 119.9° | 119.7° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H11 | C08 | H12 | 109.5° | 109.4° |
| H13 | C09 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | N07 | H11 | 119.9° | 120.0° |
| C09 | C08 | N07 | H12 | 120.0° | 120.0° |
| C08 | C09 | O16 | H13 | 120.1° | 120.0° |
| C08 | C09 | O16 | H14 | 120.1° | 120.0° |
| C09 | C08 | N07 | C02 | 105.7° | 90.0° |
| C09 | C08 | N07 | C10 | 73.3° | 90.0° |
| C09 | C08 | H11 | H12 | 120.1° | 120.0° |
| C08 | C09 | H13 | H14 | 119.6° | 120.0° |
| C08 | C09 | O16 | H17 | 180.0° | 180.0° |
| N07 | C08 | C09 | O16 | 20.8° | 65.0° |
| C08 | N07 | C02 | C01 | 3.7° | 180.0° |
| C08 | N07 | C02 | C10 | 179.0° | 180.0° |
| C08 | N07 | C02 | C03 | 176.0° | 0.0° |
| C08 | N07 | C10 | H1 | 180.0° | 90.0° |
| C08 | N07 | C10 | H2 | 60.0° | 150.0° |
| C08 | N07 | C10 | H3 | 60.0° | 30.0° |
| N07 | C08 | H11 | H12 | 120.1° | 120.0° |
| N07 | C08 | C09 | H13 | 141.0° | 175.1° |
| N07 | C08 | C09 | H14 | 99.3° | 55.0° |
| O16 | C09 | C08 | H11 | 140.8° | 175.0° |
| O16 | C09 | C08 | H12 | 99.2° | 55.0° |
| O16 | C09 | H13 | H14 | 119.6° | 119.9° |
| C06 | C01 | C02 | H7 | 180.0° | 179.8° |
| C06 | C01 | C02 | N07 | 179.8° | 180.0° |
| C01 | C06 | C05 | H10 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.0° |
| C01 | C06 | C05 | C11 | 178.7° | 180.0° |
| C01 | C06 | C05 | C04 | 1.2° | 0.0° |
| C01 | C02 | N07 | C03 | 179.7° | 180.0° |
| C01 | C02 | N07 | C10 | 177.3° | 0.0° |
| C02 | C01 | C06 | C05 | 0.6° | 0.0° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C01 | C02 | C03 | H8 | 179.7° | 180.0° |
| C02 | C01 | C06 | H10 | 179.4° | 180.0° |
| N07 | C02 | C03 | C04 | 180.0° | 180.0° |
| C02 | N07 | C10 | H1 | 1.0° | 90.0° |
| C02 | N07 | C10 | H2 | 119.0° | 30.1° |
| C02 | N07 | C10 | H3 | 121.0° | 150.0° |
| N07 | C02 | C01 | H7 | 0.2° | 0.2° |
| N07 | C02 | C03 | H8 | 0.0° | 0.0° |
| C02 | N07 | C08 | H11 | 134.3° | 30.0° |
| C02 | N07 | C08 | H12 | 14.2° | 150.0° |
| C10 | N07 | C02 | C03 | 3.0° | 179.9° |
| N07 | C10 | H1 | H2 | 120.0° | 120.1° |
| N07 | C10 | H1 | H3 | 120.0° | 120.0° |
| N07 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | N07 | C08 | H11 | 46.7° | 150.0° |
| C10 | N07 | C08 | H12 | 166.8° | 30.0° |
| C06 | C05 | C11 | C04 | 177.3° | 180.0° |
| C06 | C05 | C04 | C03 | 1.1° | 0.1° |
| C06 | C05 | C11 | C12 | 174.5° | 150.3° |
| C05 | C06 | C01 | H7 | 179.4° | 179.8° |
| C06 | C05 | C04 | H9 | 178.9° | 179.9° |
| C06 | C05 | C11 | H15 | 5.5° | 29.7° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C02 | C03 | C04 | H8 | 180.0° | 180.0° |
| C03 | C02 | C01 | H7 | 179.8° | 179.8° |
| C02 | C03 | C04 | H9 | 179.7° | 179.9° |
| C11 | C05 | C04 | C03 | 178.3° | 180.0° |
| C05 | C11 | C12 | H15 | 180.0° | 180.0° |
| C05 | C11 | C12 | C13 | 176.9° | 173.2° |
| C05 | C11 | C12 | C14 | 1.4° | 6.8° |
| C11 | C05 | C04 | H9 | 1.7° | 0.1° |
| C11 | C05 | C06 | H10 | 1.3° | 0.0° |
| C05 | C04 | C03 | H9 | 180.0° | 179.9° |
| C04 | C05 | C11 | C12 | 2.8° | 29.7° |
| C05 | C04 | C03 | H8 | 179.7° | 180.0° |
| C04 | C05 | C06 | H10 | 178.8° | 180.0° |
| C04 | C05 | C11 | H15 | 177.2° | 150.3° |
| C11 | C12 | C13 | O17 | 10.6° | 0.3° |
| C11 | C12 | C13 | C14 | 178.4° | 180.0° |
| C11 | C12 | C13 | N20 | 172.1° | 180.0° |
| C11 | C12 | C14 | N15 | 12.8° | 150.4° |
| O17 | C18 | C21 | C19 | 179.6° | 179.4° |
| O17 | C18 | C21 | C22 | 179.7° | 179.5° |
| C18 | O17 | C13 | C12 | 178.8° | 179.7° |
| C18 | O17 | C13 | N20 | 1.2° | 0.0° |
| O17 | C18 | C19 | N20 | 0.3° | 0.4° |
| O17 | C18 | C19 | C24 | 179.6° | 179.6° |
| O17 | C18 | C21 | H4 | 0.2° | 0.6° |
| C13 | O17 | C18 | C21 | 179.8° | 179.7° |
| O17 | C13 | C12 | N20 | 177.2° | 179.7° |
| O17 | C13 | C12 | C14 | 167.8° | 179.7° |
| C13 | O17 | C18 | C19 | 0.5° | 0.3° |
| O17 | C13 | N20 | C19 | 1.4° | 0.3° |
| C18 | C21 | C22 | H4 | 180.0° | 179.9° |
| C18 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C18 | C19 | N20 | 179.4° | 180.0° |
| C21 | C18 | C19 | C24 | 0.2° | 0.1° |
| C18 | C21 | C22 | H5 | 179.9° | 179.9° |
| C22 | C21 | C18 | C19 | 0.1° | 0.1° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H16 | 179.9° | 180.0° |
| C13 | C12 | C14 | N15 | 165.6° | 29.6° |
| C12 | C13 | N20 | C19 | 179.0° | 180.0° |
| C13 | C12 | C11 | H15 | 3.1° | 6.8° |
| C14 | C12 | C13 | N20 | 9.4° | 0.0° |
| C14 | C12 | C11 | H15 | 178.6° | 173.2° |
| C18 | C19 | N20 | C13 | 1.0° | 0.4° |
| C18 | C19 | N20 | C24 | 179.1° | 180.0° |
| C18 | C19 | C24 | C23 | 0.4° | 0.1° |
| C19 | C18 | C21 | H4 | 179.9° | 180.0° |
| C18 | C19 | C24 | H6 | 179.6° | 179.9° |
| C13 | N20 | C19 | C24 | 179.9° | 179.6° |
| C22 | C23 | C24 | C19 | 0.3° | 0.1° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C23 | C22 | C21 | H4 | 179.8° | 180.0° |
| C22 | C23 | C24 | H6 | 179.7° | 180.0° |
| N20 | C19 | C24 | C23 | 179.3° | 179.9° |
| N20 | C19 | C24 | H6 | 0.7° | 0.1° |
| C19 | C24 | C23 | H6 | 180.0° | 179.9° |
| C19 | C24 | C23 | H16 | 179.7° | 180.0° |
| C24 | C23 | C22 | H5 | 179.9° | 179.9° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H4 | C21 | C22 | H5 | 0.2° | 0.0° |
| H5 | C22 | C23 | H16 | 0.1° | 0.0° |
| H6 | C24 | C23 | H16 | 0.3° | 0.1° |
| H7 | C01 | C06 | H10 | 0.6° | 0.2° |
| H8 | C03 | C04 | H9 | 0.3° | 0.1° |
| H11 | C08 | C09 | H13 | 99.1° | 55.0° |
| H11 | C08 | C09 | H14 | 20.7° | 65.0° |
| H12 | C08 | C09 | H13 | 21.0° | 65.0° |
| H12 | C08 | C09 | H14 | 140.7° | 175.0° |
| H13 | C09 | O16 | H17 | 59.9° | 60.0° |
| H14 | C09 | O16 | H17 | 59.9° | 60.0° |
