A1JEA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | sing | 1.54Å | 1.52Å | |
| C07 | C10 | sing | 1.54Å | 1.52Å | |
| C08 | C09 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | sing | 1.54Å | 1.53Å | |
| N12 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C20 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C15 | sing | 1.42Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C10 | 89.5° | 87.1° |
| C07 | C08 | C09 | 88.9° | 87.1° |
| C08 | C07 | H4 | 114.2° | 113.6° |
| C08 | C07 | H5 | 114.2° | 113.6° |
| C07 | C08 | H6 | 114.3° | 113.6° |
| C07 | C08 | H7 | 114.4° | 113.6° |
| C07 | C10 | C11 | 120.3° | 113.6° |
| C07 | C10 | C09 | 88.6° | 87.1° |
| C07 | C10 | H1 | 108.3° | 113.7° |
| C10 | C07 | H4 | 114.2° | 113.6° |
| C10 | C07 | H5 | 114.2° | 113.6° |
| C08 | C09 | C10 | 89.2° | 87.1° |
| C09 | C08 | H6 | 114.3° | 113.6° |
| C09 | C08 | H7 | 114.3° | 113.6° |
| C08 | C09 | H8 | 114.3° | 113.7° |
| C08 | C09 | H9 | 114.3° | 113.6° |
| C11 | C10 | C09 | 121.4° | 113.6° |
| C10 | C11 | N12 | 116.7° | 120.1° |
| C10 | C11 | C20 | 123.1° | 120.1° |
| C11 | C10 | H1 | 108.2° | 112.8° |
| C09 | C10 | H1 | 108.2° | 113.6° |
| C10 | C09 | H8 | 114.2° | 113.6° |
| C10 | C09 | H9 | 114.3° | 113.6° |
| C11 | N12 | C13 | 121.4° | 122.8° |
| N12 | C11 | C20 | 120.1° | 119.8° |
| N12 | C13 | C14 | 120.3° | 121.9° |
| N12 | C13 | H2 | 119.8° | 119.1° |
| C11 | C20 | C19 | 123.0° | 122.1° |
| C11 | C20 | C15 | 118.1° | 118.6° |
| C13 | C14 | C15 | 120.6° | 118.7° |
| C14 | C13 | H2 | 119.8° | 119.1° |
| C13 | C14 | H10 | 119.7° | 120.7° |
| C19 | C20 | C15 | 118.9° | 119.3° |
| C20 | C19 | C18 | 120.6° | 119.5° |
| C20 | C19 | H13 | 119.7° | 120.2° |
| C20 | C15 | C14 | 119.5° | 118.2° |
| C20 | C15 | C16 | 120.5° | 119.6° |
| C14 | C15 | C16 | 120.0° | 122.3° |
| C15 | C14 | H10 | 119.7° | 120.6° |
| C19 | C18 | C17 | 120.1° | 121.1° |
| C19 | C18 | H12 | 119.9° | 119.5° |
| C18 | C19 | H13 | 119.7° | 120.3° |
| C15 | C16 | C17 | 120.2° | 119.5° |
| C15 | C16 | H11 | 119.9° | 120.3° |
| C18 | C17 | C16 | 119.7° | 121.0° |
| C18 | C17 | H3 | 120.1° | 119.5° |
| C17 | C18 | H12 | 119.9° | 119.4° |
| C16 | C17 | H3 | 120.2° | 119.5° |
| C17 | C16 | H11 | 119.9° | 120.3° |
| H4 | C07 | H5 | 109.4° | 112.9° |
| H6 | C08 | H7 | 109.4° | 112.9° |
| H8 | C09 | H9 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C10 | H4 | 116.5° | 114.5° |
| C08 | C07 | C10 | H5 | 116.5° | 114.6° |
| C07 | C08 | C09 | H6 | 116.3° | 114.6° |
| C07 | C08 | C09 | H7 | 116.4° | 114.5° |
| C08 | C07 | C10 | C11 | 140.8° | 140.0° |
| C08 | C07 | C10 | C09 | 14.6° | 25.4° |
| C08 | C07 | C10 | H1 | 94.2° | 89.2° |
| C08 | C07 | H4 | H5 | 129.4° | 131.3° |
| C07 | C08 | H6 | H7 | 129.8° | 131.3° |
| C07 | C08 | C09 | H8 | 101.8° | 140.0° |
| C07 | C08 | C09 | H9 | 130.9° | 89.1° |
| C07 | C10 | C11 | C09 | 109.0° | 97.6° |
| C07 | C10 | C11 | H1 | 125.1° | 131.3° |
| C07 | C10 | C09 | H1 | 108.8° | 114.7° |
| C07 | C10 | C11 | N12 | 117.3° | 37.5° |
| C07 | C10 | C11 | C20 | 62.9° | 142.5° |
| C10 | C07 | H4 | H5 | 129.5° | 131.3° |
| C10 | C07 | C08 | H6 | 131.0° | 140.0° |
| C10 | C07 | C08 | H7 | 101.7° | 89.1° |
| C07 | C10 | C09 | H8 | 101.8° | 140.0° |
| C07 | C10 | C09 | H9 | 131.0° | 89.1° |
| C08 | C09 | C10 | C11 | 139.8° | 140.0° |
| C08 | C09 | C10 | H8 | 116.4° | 114.6° |
| C08 | C09 | C10 | H9 | 116.4° | 114.5° |
| C08 | C09 | C10 | H1 | 94.3° | 89.3° |
| C09 | C08 | C07 | H4 | 131.1° | 89.2° |
| C09 | C08 | C07 | H5 | 101.9° | 139.9° |
| C09 | C08 | H6 | H7 | 129.8° | 131.2° |
| C08 | C09 | H8 | H9 | 129.7° | 131.3° |
| C11 | C10 | C09 | H1 | 125.9° | 130.7° |
| C10 | C11 | N12 | C20 | 179.9° | 180.0° |
| C10 | C11 | N12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C20 | C19 | 0.2° | 0.0° |
| C10 | C11 | C20 | C15 | 179.9° | 180.0° |
| C11 | C10 | C07 | H4 | 102.8° | 25.4° |
| C11 | C10 | C07 | H5 | 24.3° | 105.5° |
| C11 | C10 | C09 | H8 | 23.5° | 105.4° |
| C11 | C10 | C09 | H9 | 103.7° | 25.5° |
| C09 | C10 | C11 | N12 | 133.7° | 60.1° |
| C09 | C10 | C11 | C20 | 46.1° | 120.0° |
| C09 | C10 | C07 | H4 | 131.0° | 89.1° |
| C09 | C10 | C07 | H5 | 101.9° | 140.0° |
| C10 | C09 | C08 | H6 | 130.9° | 140.0° |
| C10 | C09 | C08 | H7 | 101.8° | 89.1° |
| C10 | C09 | H8 | H9 | 129.6° | 131.2° |
| C11 | N12 | C13 | C14 | 0.0° | 0.0° |
| N12 | C11 | C20 | C19 | 179.9° | 180.0° |
| N12 | C11 | C20 | C15 | 0.0° | 0.0° |
| N12 | C11 | C10 | H1 | 7.8° | 168.8° |
| C11 | N12 | C13 | H2 | 180.0° | 180.0° |
| C13 | N12 | C11 | C20 | 0.0° | 0.0° |
| N12 | C13 | C14 | H2 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 0.1° | 0.1° |
| N12 | C13 | C14 | H10 | 179.9° | 179.9° |
| C11 | C20 | C19 | C15 | 179.9° | 180.0° |
| C11 | C20 | C15 | C14 | 0.1° | 0.1° |
| C11 | C20 | C19 | C18 | 179.9° | 179.9° |
| C11 | C20 | C15 | C16 | 180.0° | 180.0° |
| C20 | C11 | C10 | H1 | 172.0° | 11.2° |
| C11 | C20 | C19 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | C20 | 0.1° | 0.1° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C19 | C20 | C15 | C14 | 179.9° | 180.0° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | H12 | 179.8° | 180.0° |
| C20 | C15 | C14 | C16 | 179.9° | 179.9° |
| C15 | C20 | C19 | C18 | 0.2° | 0.1° |
| C20 | C15 | C16 | C17 | 0.0° | 0.0° |
| C20 | C15 | C14 | H10 | 179.8° | 180.0° |
| C20 | C15 | C16 | H11 | 180.0° | 179.9° |
| C15 | C20 | C19 | H13 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H2 | 179.9° | 179.9° |
| C14 | C15 | C16 | H11 | 0.0° | 0.0° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H3 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | H10 | 0.1° | 0.1° |
| C18 | C17 | C16 | H3 | 180.0° | 179.9° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | H13 | 179.8° | 180.0° |
| C16 | C17 | C18 | H12 | 179.9° | 180.0° |
| H1 | C10 | C07 | H4 | 22.3° | 156.3° |
| H1 | C10 | C07 | H5 | 149.3° | 25.4° |
| H1 | C10 | C09 | H8 | 149.3° | 25.3° |
| H1 | C10 | C09 | H9 | 22.1° | 156.2° |
| H2 | C13 | C14 | H10 | 0.2° | 0.0° |
| H3 | C17 | C16 | H11 | 0.0° | 0.0° |
| H3 | C17 | C18 | H12 | 0.2° | 0.1° |
| H4 | C07 | C08 | H6 | 112.5° | 25.4° |
| H4 | C07 | C08 | H7 | 14.8° | 156.4° |
| H5 | C07 | C08 | H6 | 14.5° | 105.5° |
| H5 | C07 | C08 | H7 | 141.8° | 25.4° |
| H6 | C08 | C09 | H8 | 14.5° | 105.4° |
| H6 | C08 | C09 | H9 | 112.7° | 25.5° |
| H7 | C08 | C09 | H8 | 141.8° | 25.4° |
| H7 | C08 | C09 | H9 | 14.6° | 156.4° |
| H12 | C18 | C19 | H13 | 0.2° | 0.1° |
