J8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | N23 | sing | 1.47Å | 1.46Å | |
| N23 | C24 | sing | 1.47Å | 1.46Å | |
| N23 | C09 | sing | 1.47Å | 1.45Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| C01 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| N07 | C02 | sing | 1.39Å | 1.46Å | |
| N07 | C10 | sing | 1.46Å | 1.46Å | |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C11 | sing | 1.47Å | 1.54Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.33Å | |
| C16 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.52Å | |
| C12 | C14 | sing | 1.43Å | 1.53Å | |
| C13 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.43Å | 1.53Å | |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | N15 | trip | 1.14Å | 1.14Å | |
| C21 | N22 | trip | 1.14Å | 1.13Å | |
| C20 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N23 | C24 | 110.8° | 111.0° |
| C25 | N23 | C09 | 109.5° | 111.0° |
| N23 | C25 | H20 | 109.5° | 109.5° |
| N23 | C25 | H21 | 109.5° | 109.5° |
| N23 | C25 | H22 | 109.5° | 109.5° |
| C24 | N23 | C09 | 109.3° | 111.0° |
| N23 | C24 | H6 | 109.5° | 109.4° |
| N23 | C24 | H7 | 109.5° | 109.5° |
| N23 | C24 | H8 | 109.5° | 109.5° |
| N23 | C09 | C08 | 111.2° | 109.5° |
| N23 | C09 | H15 | 109.0° | 109.5° |
| N23 | C09 | H16 | 109.0° | 109.5° |
| C09 | C08 | N07 | 109.2° | 109.4° |
| C09 | C08 | H13 | 109.5° | 109.5° |
| C09 | C08 | H14 | 109.5° | 109.4° |
| C08 | C09 | H15 | 109.1° | 109.4° |
| C08 | C09 | H16 | 109.1° | 109.5° |
| C08 | N07 | C02 | 118.7° | 120.0° |
| C08 | N07 | C10 | 118.8° | 120.0° |
| N07 | C08 | H13 | 109.5° | 109.5° |
| N07 | C08 | H14 | 109.5° | 109.5° |
| C06 | C01 | C02 | 120.4° | 120.1° |
| C01 | C06 | C05 | 121.0° | 119.9° |
| C06 | C01 | H9 | 119.8° | 119.9° |
| C01 | C06 | H12 | 119.5° | 120.1° |
| C01 | C02 | N07 | 118.7° | 119.9° |
| C01 | C02 | C03 | 119.4° | 120.2° |
| C02 | C01 | H9 | 119.8° | 120.0° |
| C02 | N07 | C10 | 122.5° | 120.0° |
| N07 | C02 | C03 | 121.9° | 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 | 117.2° | 120.1° |
| C06 | C05 | C04 | 118.4° | 119.8° |
| C05 | C06 | H12 | 119.5° | 120.0° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C02 | C03 | H10 | 120.0° | 119.9° |
| C11 | C05 | C04 | 124.4° | 120.1° |
| C05 | C11 | C12 | 128.7° | 120.0° |
| C05 | C11 | H17 | 115.6° | 120.0° |
| C05 | C04 | C03 | 120.8° | 119.9° |
| C05 | C04 | H11 | 119.6° | 120.0° |
| C04 | C03 | H10 | 119.9° | 120.0° |
| C03 | C04 | H11 | 119.6° | 120.1° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | C14 | 124.3° | 120.0° |
| C12 | C11 | H17 | 115.7° | 120.0° |
| C17 | C16 | C13 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C16 | C17 | H4 | 120.0° | 120.0° |
| C17 | C16 | H18 | 120.1° | 120.0° |
| C16 | C13 | C12 | 120.3° | 120.0° |
| C16 | C13 | C20 | 120.4° | 120.1° |
| C13 | C16 | H18 | 120.1° | 120.0° |
| C17 | C18 | C21 | 120.2° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C18 | C17 | H4 | 120.0° | 120.1° |
| C13 | C12 | C14 | 116.3° | 120.0° |
| C12 | C13 | C20 | 119.2° | 120.0° |
| C12 | C14 | N15 | 179.6° | 180.0° |
| C13 | C20 | C19 | 119.9° | 120.0° |
| C13 | C20 | H5 | 120.1° | 120.0° |
| C21 | C18 | C19 | 119.9° | 120.0° |
| C18 | C21 | N22 | 179.1° | 180.0° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H5 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.4° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.4° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H20 | C25 | H22 | 109.4° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | N23 | C24 | C09 | 120.8° | 124.0° |
| C25 | N23 | C09 | C08 | 129.3° | 66.0° |
| C25 | N23 | C24 | H6 | 180.0° | 64.0° |
| C25 | N23 | C24 | H7 | 60.0° | 176.0° |
| C25 | N23 | C24 | H8 | 60.0° | 56.0° |
| C25 | N23 | C09 | H15 | 9.0° | 54.0° |
| C25 | N23 | C09 | H16 | 110.5° | 174.0° |
| N23 | C25 | H20 | H21 | 120.0° | 120.1° |
| N23 | C25 | H20 | H22 | 120.0° | 120.0° |
| N23 | C25 | H21 | H22 | 120.0° | 120.0° |
| C24 | N23 | C09 | C08 | 109.2° | 170.0° |
| N23 | C24 | H6 | H7 | 120.0° | 120.0° |
| N23 | C24 | H6 | H8 | 120.0° | 120.0° |
| N23 | C24 | H7 | H8 | 120.0° | 120.1° |
| C24 | N23 | C09 | H15 | 130.6° | 70.0° |
| C24 | N23 | C09 | H16 | 11.1° | 50.0° |
| C24 | N23 | C25 | H20 | 180.0° | 59.9° |
| C24 | N23 | C25 | H21 | 60.0° | 180.0° |
| C24 | N23 | C25 | H22 | 60.0° | 60.0° |
| N23 | C09 | C08 | H15 | 120.2° | 120.0° |
| N23 | C09 | C08 | H16 | 120.3° | 120.0° |
| N23 | C09 | C08 | N07 | 153.1° | 180.0° |
| C09 | N23 | C24 | H6 | 59.2° | 60.0° |
| C09 | N23 | C24 | H7 | 60.8° | 59.9° |
| C09 | N23 | C24 | H8 | 179.2° | 180.0° |
| N23 | C09 | C08 | H13 | 33.1° | 60.0° |
| N23 | C09 | C08 | H14 | 87.0° | 60.0° |
| N23 | C09 | H15 | H16 | 119.2° | 120.0° |
| C09 | N23 | C25 | H20 | 59.3° | 176.0° |
| C09 | N23 | C25 | H21 | 179.4° | 56.0° |
| C09 | N23 | C25 | H22 | 60.6° | 64.0° |
| C09 | C08 | N07 | H13 | 119.9° | 120.0° |
| C09 | C08 | N07 | H14 | 120.0° | 119.9° |
| C09 | C08 | N07 | C02 | 99.2° | 90.0° |
| C09 | C08 | N07 | C10 | 78.5° | 90.0° |
| C09 | C08 | H13 | H14 | 120.1° | 120.0° |
| C08 | C09 | H15 | H16 | 119.3° | 120.0° |
| C08 | N07 | C02 | C01 | 5.7° | 180.0° |
| C08 | N07 | C02 | C10 | 177.6° | 179.9° |
| C08 | N07 | C02 | C03 | 175.4° | 0.1° |
| C08 | N07 | C10 | H1 | 180.0° | 90.0° |
| C08 | N07 | C10 | H2 | 60.0° | 150.0° |
| C08 | N07 | C10 | H3 | 60.0° | 29.9° |
| N07 | C08 | H13 | H14 | 120.1° | 120.0° |
| N07 | C08 | C09 | H15 | 86.7° | 60.0° |
| N07 | C08 | C09 | H16 | 32.8° | 60.0° |
| C06 | C01 | C02 | H9 | 180.0° | 179.7° |
| C06 | C01 | C02 | N07 | 179.1° | 180.0° |
| C01 | C06 | C05 | H12 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C06 | C05 | C11 | 178.5° | 179.9° |
| C01 | C06 | C05 | C04 | 1.6° | 0.1° |
| C01 | C02 | N07 | C03 | 178.9° | 180.0° |
| C01 | C02 | N07 | C10 | 172.0° | 0.0° |
| C02 | C01 | C06 | C05 | 0.8° | 0.1° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | H10 | 179.8° | 180.0° |
| C02 | C01 | C06 | H12 | 179.2° | 180.0° |
| N07 | C02 | C03 | C04 | 179.1° | 180.0° |
| C02 | N07 | C10 | H1 | 2.3° | 90.0° |
| C02 | N07 | C10 | H2 | 117.7° | 30.0° |
| C02 | N07 | C10 | H3 | 122.3° | 150.0° |
| N07 | C02 | C01 | H9 | 0.9° | 0.3° |
| N07 | C02 | C03 | H10 | 1.0° | 0.0° |
| C02 | N07 | C08 | H13 | 140.9° | 30.0° |
| C02 | N07 | C08 | H14 | 20.8° | 150.0° |
| C10 | N07 | C02 | C03 | 6.9° | 180.0° |
| N07 | C10 | H1 | H2 | 120.0° | 120.0° |
| N07 | C10 | H1 | H3 | 120.0° | 120.0° |
| N07 | C10 | H2 | H3 | 120.0° | 120.1° |
| C10 | N07 | C08 | H13 | 41.4° | 150.0° |
| C10 | N07 | C08 | H14 | 161.5° | 29.9° |
| C06 | C05 | C11 | C04 | 176.7° | 180.0° |
| C06 | C05 | C04 | C03 | 1.5° | 0.0° |
| C06 | C05 | C11 | C12 | 175.5° | 149.2° |
| C05 | C06 | C01 | H9 | 179.3° | 179.7° |
| C06 | C05 | C04 | H11 | 178.4° | 180.0° |
| C06 | C05 | C11 | H17 | 4.5° | 30.8° |
| C02 | C03 | C04 | C05 | 0.7° | 0.0° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| C03 | C02 | C01 | H9 | 179.8° | 179.7° |
| C02 | C03 | C04 | H11 | 179.3° | 180.0° |
| C11 | C05 | C04 | C03 | 178.3° | 180.0° |
| C05 | C11 | C12 | H17 | 180.0° | 180.0° |
| C05 | C11 | C12 | C13 | 176.5° | 173.0° |
| C05 | C11 | C12 | C14 | 1.5° | 7.1° |
| C11 | C05 | C04 | H11 | 1.7° | 0.1° |
| C11 | C05 | C06 | H12 | 1.4° | 0.0° |
| C05 | C04 | C03 | H11 | 180.0° | 180.0° |
| C04 | C05 | C11 | C12 | 1.3° | 30.8° |
| C05 | C04 | C03 | H10 | 179.3° | 180.0° |
| C04 | C05 | C06 | H12 | 178.4° | 180.0° |
| C04 | C05 | C11 | H17 | 178.7° | 149.2° |
| C11 | C12 | C13 | C16 | 14.2° | 64.6° |
| C11 | C12 | C13 | C14 | 178.2° | 179.9° |
| C11 | C12 | C13 | C20 | 169.7° | 115.0° |
| C11 | C12 | C14 | N15 | 58.5° | 4.7° |
| C17 | C16 | C13 | H18 | 180.0° | 179.9° |
| C16 | C17 | C18 | H4 | 180.0° | 179.3° |
| C17 | C16 | C13 | C12 | 178.0° | 179.7° |
| C17 | C16 | C13 | C20 | 2.0° | 0.1° |
| C16 | C17 | C18 | C21 | 179.8° | 179.3° |
| C16 | C17 | C18 | C19 | 0.4° | 0.7° |
| C13 | C16 | C17 | C18 | 0.6° | 0.4° |
| C16 | C13 | C12 | C20 | 176.1° | 179.7° |
| C16 | C13 | C12 | C14 | 164.1° | 115.3° |
| C16 | C13 | C20 | C19 | 2.2° | 0.3° |
| C13 | C16 | C17 | H4 | 179.4° | 179.7° |
| C16 | C13 | C20 | H5 | 177.8° | 179.7° |
| C17 | C18 | C21 | C19 | 179.9° | 180.0° |
| C17 | C18 | C21 | N22 | 0.3° | 101.8° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C17 | C16 | H18 | 179.4° | 179.4° |
| C17 | C18 | C19 | H19 | 179.9° | 179.5° |
| C13 | C12 | C14 | N15 | 119.7° | 175.4° |
| C12 | C13 | C20 | C19 | 178.4° | 179.9° |
| C12 | C13 | C20 | H5 | 1.7° | 0.0° |
| C13 | C12 | C11 | H17 | 3.5° | 7.1° |
| C12 | C13 | C16 | H18 | 2.0° | 0.4° |
| C14 | C12 | C13 | C20 | 12.0° | 65.0° |
| C14 | C12 | C11 | H17 | 178.4° | 172.9° |
| C13 | C20 | C19 | C18 | 1.2° | 0.0° |
| C13 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C13 | C16 | H18 | 178.1° | 180.0° |
| C13 | C20 | C19 | H19 | 178.8° | 180.0° |
| C21 | C18 | C19 | C20 | 179.9° | 179.5° |
| C21 | C18 | C17 | H4 | 0.2° | 0.0° |
| C21 | C18 | C19 | H19 | 0.1° | 0.5° |
| C19 | C18 | C21 | N22 | 179.5° | 78.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | H4 | 179.6° | 180.0° |
| C18 | C19 | C20 | H5 | 178.8° | 180.0° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H4 | C17 | C16 | H18 | 0.6° | 0.2° |
| H5 | C20 | C19 | H19 | 1.2° | 0.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H9 | C01 | C06 | H12 | 0.7° | 0.3° |
| H10 | C03 | C04 | H11 | 0.7° | 0.0° |
| H13 | C08 | C09 | H15 | 153.3° | 60.0° |
| H13 | C08 | C09 | H16 | 87.1° | 180.0° |
| H14 | C08 | C09 | H15 | 33.2° | 180.0° |
| H14 | C08 | C09 | H16 | 152.8° | 60.0° |
| H20 | C25 | H21 | H22 | 120.0° | 119.9° |
