J8L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C10 | trip | 1.14Å | 1.13Å | |
| C10 | C08 | sing | 1.43Å | 1.53Å | |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.53Å | |
| C08 | C07 | doub | 1.36Å | 1.33Å | |
| C09 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| N06 | C01 | doub | 1.32Å | 1.31Å | Aromatic |
| N06 | C05 | sing | 1.34Å | 1.32Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | C17 | sing | 1.43Å | 1.52Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | N18 | trip | 1.14Å | 1.13Å | |
| C05 | C07 | sing | 1.47Å | 1.54Å | |
| C05 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
| C02 | N19 | sing | 1.39Å | 1.44Å | |
| C02 | N03 | doub | 1.33Å | 1.31Å | Aromatic |
| C25 | N19 | sing | 1.46Å | 1.46Å | |
| C20 | N19 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.31Å | Aromatic |
| C21 | N22 | sing | 1.47Å | 1.46Å | |
| N22 | C23 | sing | 1.47Å | 1.45Å | |
| N22 | C24 | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | C08 | 178.2° | 179.9° |
| C10 | C08 | C09 | 118.7° | 119.9° |
| C10 | C08 | C07 | 121.3° | 120.0° |
| C13 | C12 | C09 | 121.5° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.0° |
| C12 | C13 | H1 | 120.7° | 120.0° |
| C13 | C12 | H13 | 119.3° | 120.0° |
| C12 | C09 | C08 | 119.5° | 120.0° |
| C12 | C09 | C16 | 119.7° | 120.0° |
| C09 | C12 | H13 | 119.2° | 120.0° |
| C13 | C14 | C17 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H1 | 120.7° | 120.0° |
| C09 | C08 | C07 | 120.0° | 120.0° |
| C08 | C09 | C16 | 120.8° | 120.0° |
| C08 | C07 | C05 | 125.4° | 120.0° |
| C08 | C07 | H12 | 117.3° | 120.0° |
| C09 | C16 | C15 | 118.7° | 120.0° |
| C09 | C16 | H14 | 120.6° | 120.0° |
| C01 | N06 | C05 | 120.6° | 119.9° |
| N06 | C01 | C02 | 119.2° | 120.1° |
| N06 | C01 | H10 | 120.4° | 119.9° |
| N06 | C05 | C07 | 122.5° | 120.0° |
| N06 | C05 | C04 | 119.0° | 119.9° |
| C01 | C02 | N19 | 119.5° | 120.0° |
| C01 | C02 | N03 | 121.0° | 120.1° |
| C02 | C01 | H10 | 120.4° | 120.0° |
| C17 | C14 | C15 | 120.0° | 120.1° |
| C14 | C17 | N18 | 179.9° | 179.9° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C14 | C15 | H2 | 119.4° | 120.0° |
| C07 | C05 | C04 | 118.4° | 120.1° |
| C05 | C07 | H12 | 117.3° | 120.0° |
| C05 | C04 | N03 | 120.8° | 120.0° |
| C05 | C04 | H11 | 119.6° | 120.1° |
| N19 | C02 | N03 | 119.5° | 119.9° |
| C02 | N19 | C25 | 119.3° | 120.0° |
| C02 | N19 | C20 | 117.1° | 119.9° |
| C02 | N03 | C04 | 119.4° | 120.0° |
| C25 | N19 | C20 | 123.7° | 120.0° |
| N19 | C25 | H18 | 109.5° | 109.5° |
| N19 | C25 | H19 | 109.5° | 109.5° |
| N19 | C25 | H20 | 109.5° | 109.5° |
| N19 | C20 | C21 | 112.8° | 109.5° |
| N19 | C20 | H3 | 108.6° | 109.5° |
| N19 | C20 | H4 | 108.6° | 109.4° |
| C20 | C21 | N22 | 112.5° | 109.4° |
| C21 | C20 | H3 | 108.6° | 109.5° |
| C21 | C20 | H4 | 108.6° | 109.5° |
| C20 | C21 | H5 | 108.7° | 109.5° |
| C20 | C21 | H6 | 108.7° | 109.4° |
| C16 | C15 | H2 | 119.4° | 120.0° |
| C15 | C16 | H14 | 120.7° | 120.0° |
| N03 | C04 | H11 | 119.6° | 120.0° |
| C21 | N22 | C23 | 111.7° | 111.0° |
| C21 | N22 | C24 | 110.6° | 111.0° |
| N22 | C21 | H5 | 108.7° | 109.5° |
| N22 | C21 | H6 | 108.7° | 109.5° |
| C23 | N22 | C24 | 111.2° | 111.0° |
| N22 | C23 | H15 | 109.5° | 109.5° |
| N22 | C23 | H16 | 109.5° | 109.4° |
| N22 | C23 | H17 | 109.5° | 109.5° |
| N22 | C24 | H7 | 109.5° | 109.5° |
| N22 | C24 | H8 | 109.5° | 109.4° |
| N22 | C24 | H9 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.4° | 109.5° |
| H7 | C24 | H9 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.4° |
| H15 | C23 | H17 | 109.4° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H18 | C25 | H20 | 109.4° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | C08 | C09 | 126.2° | 151.2° |
| N11 | C10 | C08 | C07 | 51.9° | 28.9° |
| C10 | C08 | C09 | C12 | 1.4° | 115.7° |
| C10 | C08 | C09 | C07 | 178.1° | 180.0° |
| C10 | C08 | C09 | C16 | 176.8° | 65.0° |
| C10 | C08 | C07 | C05 | 0.8° | 0.0° |
| C10 | C08 | C07 | H12 | 179.2° | 180.0° |
| C13 | C12 | C09 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C09 | C08 | 179.7° | 179.7° |
| C13 | C12 | C09 | C16 | 1.5° | 0.4° |
| C12 | C13 | C14 | C17 | 179.6° | 179.7° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| C09 | C12 | C13 | C14 | 1.1° | 0.1° |
| C12 | C09 | C08 | C16 | 178.2° | 179.3° |
| C12 | C09 | C08 | C07 | 179.4° | 64.3° |
| C12 | C09 | C16 | C15 | 1.3° | 0.8° |
| C09 | C12 | C13 | H1 | 178.9° | 179.7° |
| C12 | C09 | C16 | H14 | 178.7° | 179.3° |
| C13 | C14 | C17 | C15 | 179.9° | 179.9° |
| C13 | C14 | C17 | N18 | 111.2° | 166.2° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H2 | 179.7° | 180.0° |
| C14 | C13 | C12 | H13 | 178.9° | 180.0° |
| C09 | C08 | C07 | C05 | 178.8° | 180.0° |
| C08 | C09 | C16 | C15 | 179.5° | 180.0° |
| C09 | C08 | C07 | H12 | 1.2° | 0.0° |
| C08 | C09 | C12 | H13 | 0.3° | 0.2° |
| C08 | C09 | C16 | H14 | 0.5° | 0.0° |
| C07 | C08 | C09 | C16 | 1.3° | 115.0° |
| C08 | C07 | C05 | N06 | 14.2° | 0.8° |
| C08 | C07 | C05 | H12 | 180.0° | 179.9° |
| C08 | C07 | C05 | C04 | 167.4° | 180.0° |
| C09 | C16 | C15 | C14 | 0.7° | 0.6° |
| C09 | C16 | C15 | H14 | 180.0° | 179.9° |
| C09 | C16 | C15 | H2 | 179.2° | 179.5° |
| C16 | C09 | C12 | H13 | 178.5° | 179.5° |
| N06 | C01 | C02 | H10 | 180.0° | 179.7° |
| C01 | N06 | C05 | C07 | 179.5° | 179.7° |
| C01 | N06 | C05 | C04 | 1.1° | 0.5° |
| N06 | C01 | C02 | N19 | 179.7° | 179.7° |
| N06 | C01 | C02 | N03 | 1.4° | 0.3° |
| C05 | N06 | C01 | C02 | 1.6° | 0.0° |
| N06 | C05 | C07 | C04 | 178.3° | 179.3° |
| N06 | C05 | C04 | N03 | 0.4° | 0.7° |
| C05 | N06 | C01 | H10 | 178.3° | 179.7° |
| N06 | C05 | C04 | H11 | 179.7° | 179.7° |
| N06 | C05 | C07 | H12 | 165.8° | 179.3° |
| C01 | C02 | N19 | N03 | 178.3° | 180.0° |
| C01 | C02 | N19 | C25 | 23.3° | 175.0° |
| C01 | C02 | N19 | C20 | 155.6° | 5.0° |
| C01 | C02 | N03 | C04 | 0.6° | 0.0° |
| C17 | C14 | C15 | C16 | 179.8° | 180.0° |
| C17 | C14 | C13 | H1 | 0.3° | 0.0° |
| C17 | C14 | C15 | H2 | 0.2° | 0.1° |
| C15 | C14 | C17 | N18 | 68.7° | 13.9° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.5° | 179.9° |
| C14 | C15 | C16 | H14 | 179.2° | 179.5° |
| C07 | C05 | C04 | N03 | 178.8° | 180.0° |
| C07 | C05 | C04 | H11 | 1.2° | 0.5° |
| C05 | C04 | N03 | C02 | 0.1° | 0.4° |
| C05 | C04 | N03 | H11 | 180.0° | 179.6° |
| C04 | C05 | C07 | H12 | 12.6° | 0.0° |
| C02 | N19 | C25 | C20 | 178.8° | 180.0° |
| C02 | N19 | C20 | C21 | 160.0° | 90.0° |
| N19 | C02 | N03 | C04 | 178.9° | 180.0° |
| C02 | N19 | C20 | H3 | 39.5° | 30.0° |
| C02 | N19 | C20 | H4 | 79.5° | 150.0° |
| N19 | C02 | C01 | H10 | 0.3° | 0.0° |
| C02 | N19 | C25 | H18 | 180.0° | 90.0° |
| C02 | N19 | C25 | H19 | 60.0° | 30.0° |
| C02 | N19 | C25 | H20 | 60.0° | 150.0° |
| N03 | C02 | N19 | C25 | 158.3° | 5.0° |
| N03 | C02 | N19 | C20 | 22.8° | 175.0° |
| N03 | C02 | C01 | H10 | 178.6° | 180.0° |
| C02 | N03 | C04 | H11 | 179.9° | 180.0° |
| C25 | N19 | C20 | C21 | 21.2° | 90.0° |
| C25 | N19 | C20 | H3 | 141.6° | 150.0° |
| C25 | N19 | C20 | H4 | 99.3° | 30.0° |
| N19 | C25 | H18 | H19 | 120.0° | 120.0° |
| N19 | C25 | H18 | H20 | 120.0° | 120.0° |
| N19 | C25 | H19 | H20 | 120.0° | 120.0° |
| N19 | C20 | C21 | H3 | 120.5° | 120.0° |
| N19 | C20 | C21 | H4 | 120.5° | 120.0° |
| N19 | C20 | C21 | N22 | 99.1° | 179.9° |
| N19 | C20 | H3 | H4 | 118.5° | 120.0° |
| N19 | C20 | C21 | H5 | 140.4° | 60.0° |
| N19 | C20 | C21 | H6 | 21.3° | 60.0° |
| C20 | N19 | C25 | H18 | 1.2° | 90.0° |
| C20 | N19 | C25 | H19 | 118.8° | 150.0° |
| C20 | N19 | C25 | H20 | 121.2° | 30.0° |
| C20 | C21 | N22 | H5 | 120.4° | 120.0° |
| C20 | C21 | N22 | H6 | 120.5° | 119.9° |
| C20 | C21 | N22 | C23 | 41.0° | 170.0° |
| C20 | C21 | N22 | C24 | 83.4° | 66.1° |
| C21 | C20 | H3 | H4 | 118.5° | 120.0° |
| C20 | C21 | H5 | H6 | 118.6° | 120.0° |
| C21 | N22 | C23 | C24 | 124.1° | 123.9° |
| N22 | C21 | C20 | H3 | 21.3° | 60.0° |
| N22 | C21 | C20 | H4 | 140.3° | 60.0° |
| N22 | C21 | H5 | H6 | 118.6° | 120.1° |
| C21 | N22 | C24 | H7 | 180.0° | 60.0° |
| C21 | N22 | C24 | H8 | 60.0° | 180.0° |
| C21 | N22 | C24 | H9 | 60.0° | 60.0° |
| C21 | N22 | C23 | H15 | 180.0° | 60.1° |
| C21 | N22 | C23 | H16 | 60.0° | 180.0° |
| C21 | N22 | C23 | H17 | 60.0° | 60.0° |
| C23 | N22 | C21 | H5 | 79.4° | 70.0° |
| C23 | N22 | C21 | H6 | 161.5° | 50.1° |
| C23 | N22 | C24 | H7 | 55.3° | 63.9° |
| C23 | N22 | C24 | H8 | 175.2° | 56.1° |
| C23 | N22 | C24 | H9 | 64.7° | 176.1° |
| N22 | C23 | H15 | H16 | 120.0° | 119.9° |
| N22 | C23 | H15 | H17 | 120.0° | 120.1° |
| N22 | C23 | H16 | H17 | 120.0° | 120.0° |
| C24 | N22 | C21 | H5 | 156.1° | 53.9° |
| C24 | N22 | C21 | H6 | 37.0° | 174.0° |
| N22 | C24 | H7 | H8 | 120.0° | 120.0° |
| N22 | C24 | H7 | H9 | 120.0° | 120.0° |
| N22 | C24 | H8 | H9 | 120.0° | 120.0° |
| C24 | N22 | C23 | H15 | 55.9° | 176.0° |
| C24 | N22 | C23 | H16 | 64.1° | 56.1° |
| C24 | N22 | C23 | H17 | 175.9° | 63.9° |
| H1 | C13 | C12 | H13 | 1.1° | 0.3° |
| H2 | C15 | C16 | H14 | 0.8° | 0.4° |
| H3 | C20 | C21 | H5 | 99.1° | 60.0° |
| H3 | C20 | C21 | H6 | 141.8° | 180.0° |
| H4 | C20 | C21 | H5 | 19.9° | 180.0° |
| H4 | C20 | C21 | H6 | 99.2° | 60.0° |
| H7 | C24 | H8 | H9 | 120.0° | 120.0° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
| H18 | C25 | H19 | H20 | 120.0° | 120.0° |
