J8R
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 | O11 | sing | 1.43Å | 1.41Å | |
| N07 | C10 | sing | 1.46Å | 1.46Å | |
| N07 | C02 | sing | 1.39Å | 1.44Å | |
| N03 | C04 | doub | 1.32Å | 1.33Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C12 | sing | 1.47Å | 1.52Å | |
| C05 | C06 | doub | 1.41Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.32Å | |
| C19 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.51Å | |
| C13 | C20 | sing | 1.43Å | 1.53Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.43Å | 1.52Å | |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | N23 | trip | 1.14Å | 1.13Å | |
| C20 | N21 | trip | 1.14Å | 1.14Å | |
| C15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| O11 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | N07 | 107.7° | 109.4° |
| C08 | C09 | O11 | 108.9° | 109.5° |
| C09 | C08 | H8 | 109.9° | 109.5° |
| C09 | C08 | H9 | 109.9° | 109.5° |
| C08 | C09 | H10 | 109.6° | 109.4° |
| C08 | C09 | H11 | 109.6° | 109.5° |
| C08 | N07 | C10 | 121.2° | 120.0° |
| C08 | N07 | C02 | 118.5° | 120.0° |
| N07 | C08 | H8 | 110.0° | 109.5° |
| N07 | C08 | H9 | 109.9° | 109.5° |
| O11 | C09 | H10 | 109.6° | 109.5° |
| O11 | C09 | H11 | 109.6° | 109.5° |
| C09 | O11 | H16 | 109.5° | 114.0° |
| C10 | N07 | C02 | 120.2° | 120.0° |
| N07 | C10 | H1 | 109.5° | 109.5° |
| N07 | C10 | H2 | 109.4° | 109.5° |
| N07 | C10 | H3 | 109.4° | 109.4° |
| N07 | C02 | N03 | 118.7° | 119.4° |
| N07 | C02 | C01 | 118.8° | 119.5° |
| C04 | N03 | C02 | 120.8° | 121.7° |
| N03 | C04 | C05 | 120.6° | 120.4° |
| N03 | C04 | H6 | 119.7° | 119.8° |
| N03 | C02 | C01 | 122.4° | 121.0° |
| C04 | C05 | C12 | 117.7° | 120.5° |
| C04 | C05 | C06 | 119.4° | 118.9° |
| C05 | C04 | H6 | 119.7° | 119.8° |
| C02 | C01 | C06 | 118.0° | 119.4° |
| C02 | C01 | H5 | 121.0° | 120.3° |
| C12 | C05 | C06 | 122.9° | 120.5° |
| C05 | C12 | C13 | 127.1° | 120.0° |
| C05 | C12 | H12 | 116.5° | 120.0° |
| C05 | C06 | C01 | 118.8° | 118.5° |
| C05 | C06 | H7 | 120.6° | 120.7° |
| C06 | C01 | H5 | 121.0° | 120.3° |
| C01 | C06 | H7 | 120.6° | 120.8° |
| C12 | C13 | C14 | 114.8° | 120.0° |
| C12 | C13 | C20 | 125.5° | 120.0° |
| C13 | C12 | H12 | 116.4° | 120.1° |
| C18 | C19 | C14 | 120.0° | 120.0° |
| C19 | C18 | C17 | 118.3° | 120.0° |
| C19 | C18 | H14 | 120.9° | 120.0° |
| C18 | C19 | H15 | 120.0° | 120.0° |
| C19 | C14 | C13 | 116.7° | 120.0° |
| C19 | C14 | C15 | 122.3° | 120.0° |
| C14 | C19 | H15 | 120.0° | 120.0° |
| C18 | C17 | C22 | 118.0° | 120.0° |
| C18 | C17 | C16 | 121.4° | 120.0° |
| C17 | C18 | H14 | 120.8° | 120.0° |
| C14 | C13 | C20 | 119.8° | 120.0° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C13 | C20 | N21 | 178.1° | 180.0° |
| C14 | C15 | C16 | 117.1° | 120.0° |
| C14 | C15 | H4 | 121.5° | 120.0° |
| C22 | C17 | C16 | 120.6° | 120.0° |
| C17 | C22 | N23 | 178.9° | 180.0° |
| C17 | C16 | C15 | 120.8° | 120.0° |
| C17 | C16 | H13 | 119.6° | 120.1° |
| C16 | C15 | H4 | 121.4° | 120.0° |
| C15 | C16 | H13 | 119.6° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | N07 | H8 | 119.7° | 120.0° |
| C09 | C08 | N07 | H9 | 119.7° | 120.0° |
| C08 | C09 | O11 | H10 | 119.9° | 119.9° |
| C08 | C09 | O11 | H11 | 119.9° | 120.0° |
| C09 | C08 | N07 | C10 | 66.6° | 90.0° |
| C09 | C08 | N07 | C02 | 110.8° | 90.1° |
| C09 | C08 | H8 | H9 | 120.8° | 120.0° |
| C08 | C09 | H10 | H11 | 120.3° | 120.0° |
| C08 | C09 | O11 | H16 | 180.0° | 180.0° |
| N07 | C08 | C09 | O11 | 41.3° | 65.0° |
| C08 | N07 | C10 | C02 | 177.3° | 179.9° |
| C08 | N07 | C02 | N03 | 10.4° | 175.0° |
| C08 | N07 | C02 | C01 | 167.9° | 5.1° |
| C08 | N07 | C10 | H1 | 180.0° | 89.9° |
| C08 | N07 | C10 | H2 | 60.0° | 150.0° |
| C08 | N07 | C10 | H3 | 60.0° | 30.1° |
| N07 | C08 | H8 | H9 | 120.8° | 120.0° |
| N07 | C08 | C09 | H10 | 161.2° | 175.0° |
| N07 | C08 | C09 | H11 | 78.7° | 55.0° |
| O11 | C09 | C08 | H8 | 161.0° | 175.0° |
| O11 | C09 | C08 | H9 | 78.5° | 55.0° |
| O11 | C09 | H10 | H11 | 120.2° | 120.1° |
| C10 | N07 | C02 | N03 | 172.2° | 4.9° |
| C10 | N07 | C02 | C01 | 9.4° | 175.0° |
| N07 | C10 | H1 | H2 | 120.0° | 120.0° |
| N07 | C10 | H1 | H3 | 120.0° | 120.0° |
| N07 | C10 | H2 | H3 | 120.0° | 119.9° |
| C10 | N07 | C08 | H8 | 53.2° | 29.9° |
| C10 | N07 | C08 | H9 | 173.8° | 149.9° |
| N07 | C02 | N03 | C04 | 179.0° | 179.9° |
| N07 | C02 | N03 | C01 | 178.3° | 179.9° |
| N07 | C02 | C01 | C06 | 179.1° | 179.9° |
| C02 | N07 | C10 | H1 | 2.7° | 90.0° |
| C02 | N07 | C10 | H2 | 117.3° | 30.1° |
| C02 | N07 | C10 | H3 | 122.7° | 150.0° |
| N07 | C02 | C01 | H5 | 0.9° | 0.3° |
| C02 | N07 | C08 | H8 | 129.5° | 150.0° |
| C02 | N07 | C08 | H9 | 8.9° | 30.0° |
| N03 | C04 | C05 | H6 | 180.0° | 179.5° |
| C04 | N03 | C02 | C01 | 0.7° | 0.0° |
| N03 | C04 | C05 | C12 | 180.0° | 179.5° |
| N03 | C04 | C05 | C06 | 1.1° | 0.5° |
| C02 | N03 | C04 | C05 | 0.2° | 0.3° |
| N03 | C02 | C01 | C06 | 0.8° | 0.0° |
| N03 | C02 | C01 | H5 | 179.2° | 179.7° |
| C02 | N03 | C04 | H6 | 179.8° | 179.7° |
| C04 | C05 | C12 | C06 | 178.8° | 179.9° |
| C04 | C05 | C06 | C01 | 1.0° | 0.5° |
| C04 | C05 | C12 | C13 | 178.0° | 147.7° |
| C04 | C05 | C06 | H7 | 179.0° | 179.4° |
| C04 | C05 | C12 | H12 | 2.0° | 32.2° |
| C02 | C01 | C06 | C05 | 0.1° | 0.3° |
| C02 | C01 | C06 | H5 | 180.0° | 179.8° |
| C02 | C01 | C06 | H7 | 179.9° | 179.7° |
| C12 | C05 | C06 | C01 | 179.8° | 179.5° |
| C05 | C12 | C13 | H12 | 180.0° | 179.9° |
| C05 | C12 | C13 | C14 | 179.1° | 172.3° |
| C05 | C12 | C13 | C20 | 0.7° | 7.7° |
| C12 | C05 | C04 | H6 | 0.1° | 0.0° |
| C12 | C05 | C06 | H7 | 0.2° | 0.5° |
| C05 | C06 | C01 | H7 | 180.0° | 180.0° |
| C06 | C05 | C12 | C13 | 0.9° | 32.4° |
| C05 | C06 | C01 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | H6 | 179.0° | 180.0° |
| C06 | C05 | C12 | H12 | 179.2° | 147.7° |
| C12 | C13 | C14 | C19 | 2.5° | 65.0° |
| C12 | C13 | C14 | C20 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 177.7° | 115.0° |
| C12 | C13 | C20 | N21 | 4.6° | 26.5° |
| C18 | C19 | C14 | H15 | 180.0° | 179.7° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C18 | C19 | C14 | C13 | 179.4° | 180.0° |
| C18 | C19 | C14 | C15 | 0.3° | 0.0° |
| C19 | C18 | C17 | C22 | 179.5° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.5° |
| C14 | C19 | C18 | C17 | 0.9° | 0.3° |
| C19 | C14 | C13 | C15 | 179.8° | 180.0° |
| C19 | C14 | C13 | C20 | 177.3° | 114.9° |
| C19 | C14 | C15 | C16 | 0.5° | 0.0° |
| C19 | C14 | C15 | H4 | 179.4° | 179.7° |
| C14 | C19 | C18 | H14 | 179.1° | 179.8° |
| C18 | C17 | C22 | C16 | 180.0° | 179.5° |
| C18 | C17 | C22 | N23 | 11.2° | 166.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.5° |
| C18 | C17 | C16 | H13 | 179.6° | 179.4° |
| C17 | C18 | C19 | H15 | 179.1° | 180.0° |
| C14 | C13 | C20 | N21 | 175.1° | 153.5° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H4 | 0.3° | 0.3° |
| C14 | C13 | C12 | H12 | 0.9° | 7.8° |
| C13 | C14 | C19 | H15 | 0.5° | 0.3° |
| C20 | C13 | C14 | C15 | 2.5° | 65.0° |
| C20 | C13 | C12 | H12 | 179.4° | 172.2° |
| C14 | C15 | C16 | C17 | 0.9° | 0.3° |
| C14 | C15 | C16 | H4 | 180.0° | 179.7° |
| C14 | C15 | C16 | H13 | 179.1° | 179.7° |
| C15 | C14 | C19 | H15 | 179.7° | 179.7° |
| C22 | C17 | C16 | C15 | 179.6° | 180.0° |
| C22 | C17 | C16 | H13 | 0.4° | 0.1° |
| C22 | C17 | C18 | H14 | 0.5° | 0.0° |
| C16 | C17 | C22 | N23 | 168.8° | 13.5° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | H4 | 179.1° | 180.0° |
| C16 | C17 | C18 | H14 | 179.5° | 179.5° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | C16 | H13 | 0.9° | 0.0° |
| H5 | C01 | C06 | H7 | 0.1° | 0.1° |
| H8 | C08 | C09 | H10 | 79.0° | 55.0° |
| H8 | C08 | C09 | H11 | 41.1° | 65.0° |
| H9 | C08 | C09 | H10 | 41.5° | 65.0° |
| H9 | C08 | C09 | H11 | 161.6° | 175.0° |
| H10 | C09 | O11 | H16 | 60.1° | 60.0° |
| H11 | C09 | O11 | H16 | 60.0° | 60.0° |
| H14 | C18 | C19 | H15 | 0.9° | 0.1° |
