5JE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.39Å | 1.44Å | |
| C1 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | C8 | sing | 1.36Å | 1.42Å | Aromatic |
| C5 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | N10 | doub | 1.30Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | N10 | sing | 1.34Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N3 | 121.2° | 125.0° |
| N2 | C1 | N4 | 124.0° | 125.1° |
| C1 | N2 | C5 | 126.5° | 126.5° |
| C1 | N2 | C6 | 127.0° | 126.6° |
| N3 | C1 | N4 | 114.8° | 109.9° |
| C1 | N3 | C7 | 105.6° | 107.3° |
| C1 | N3 | H3 | 127.2° | 126.3° |
| C1 | N4 | C8 | 103.7° | 109.6° |
| C5 | N2 | C6 | 106.4° | 107.0° |
| N2 | C5 | C9 | 105.8° | 106.8° |
| N2 | C5 | H5 | 127.1° | 126.6° |
| N2 | C6 | N10 | 111.8° | 108.6° |
| N2 | C6 | H6 | 124.1° | 125.7° |
| N3 | C7 | C8 | 105.8° | 106.1° |
| N3 | C7 | C11 | 131.9° | 133.9° |
| C7 | N3 | H3 | 127.2° | 126.4° |
| N4 | C8 | C7 | 110.0° | 107.1° |
| N4 | C8 | C12 | 130.2° | 133.5° |
| C5 | C9 | N10 | 111.0° | 108.2° |
| C9 | C5 | H5 | 127.1° | 126.6° |
| C5 | C9 | H9 | 124.5° | 125.9° |
| C6 | N10 | C9 | 105.0° | 109.4° |
| N10 | C6 | H6 | 124.1° | 125.7° |
| C8 | C7 | C11 | 122.3° | 120.0° |
| C7 | C8 | C12 | 119.8° | 119.5° |
| C7 | C11 | C13 | 117.2° | 119.8° |
| C7 | C11 | H11 | 121.4° | 120.1° |
| C8 | C12 | C14 | 118.4° | 119.8° |
| C8 | C12 | H12 | 120.8° | 120.1° |
| N10 | C9 | H9 | 124.5° | 125.9° |
| C11 | C13 | C14 | 120.8° | 120.4° |
| C13 | C11 | H11 | 121.4° | 120.1° |
| C11 | C13 | H13 | 119.6° | 119.8° |
| C12 | C14 | C13 | 121.4° | 120.5° |
| C14 | C12 | H12 | 120.8° | 120.1° |
| C12 | C14 | H14 | 119.3° | 119.7° |
| C14 | C13 | H13 | 119.6° | 119.8° |
| C13 | C14 | H14 | 119.3° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N3 | N4 | 179.2° | 179.8° |
| C1 | N2 | C5 | C6 | 179.3° | 179.7° |
| N2 | C1 | N3 | C7 | 178.3° | 180.0° |
| N2 | C1 | N4 | C8 | 177.6° | 180.0° |
| C1 | N2 | C5 | C9 | 179.3° | 180.0° |
| C1 | N2 | C6 | N10 | 179.5° | 180.0° |
| N2 | C1 | N3 | H3 | 1.7° | 0.0° |
| C1 | N2 | C5 | H5 | 0.6° | 0.1° |
| C1 | N2 | C6 | H6 | 0.5° | 0.0° |
| N3 | C1 | N2 | C5 | 6.1° | 180.0° |
| N3 | C1 | N2 | C6 | 173.0° | 0.3° |
| C1 | N3 | C7 | H3 | 180.0° | 180.0° |
| N3 | C1 | N4 | C8 | 1.5° | 0.2° |
| C1 | N3 | C7 | C8 | 0.1° | 0.2° |
| C1 | N3 | C7 | C11 | 177.4° | 180.0° |
| N4 | C1 | N2 | C5 | 173.0° | 0.3° |
| N4 | C1 | N2 | C6 | 7.9° | 179.4° |
| N4 | C1 | N3 | C7 | 0.9° | 0.3° |
| C1 | N4 | C8 | C7 | 1.5° | 0.1° |
| C1 | N4 | C8 | C12 | 177.5° | 180.0° |
| N4 | C1 | N3 | H3 | 179.1° | 179.8° |
| N2 | C5 | C9 | H5 | 180.0° | 179.9° |
| C5 | N2 | C6 | N10 | 0.2° | 0.2° |
| N2 | C5 | C9 | N10 | 0.1° | 0.2° |
| C5 | N2 | C6 | H6 | 179.8° | 179.7° |
| N2 | C5 | C9 | H9 | 179.8° | 180.0° |
| C6 | N2 | C5 | C9 | 0.0° | 0.2° |
| N2 | C6 | N10 | H6 | 180.0° | 179.9° |
| N2 | C6 | N10 | C9 | 0.3° | 0.1° |
| C6 | N2 | C5 | H5 | 180.0° | 179.9° |
| N3 | C7 | C8 | N4 | 1.0° | 0.1° |
| N3 | C7 | C8 | C11 | 177.6° | 179.8° |
| N3 | C7 | C8 | C12 | 178.1° | 179.8° |
| N3 | C7 | C11 | C13 | 178.1° | 180.0° |
| N3 | C7 | C11 | H11 | 1.9° | 0.1° |
| N4 | C8 | C7 | C12 | 179.1° | 179.9° |
| N4 | C8 | C7 | C11 | 178.6° | 179.9° |
| N4 | C8 | C12 | C14 | 179.4° | 180.0° |
| N4 | C8 | C12 | H12 | 0.7° | 0.1° |
| C5 | C9 | N10 | C6 | 0.3° | 0.0° |
| C5 | C9 | N10 | H9 | 180.0° | 179.9° |
| C6 | N10 | C9 | H9 | 179.7° | 179.9° |
| C8 | C7 | C11 | C13 | 1.3° | 0.2° |
| C7 | C8 | C12 | C14 | 0.4° | 0.1° |
| C8 | C7 | N3 | H3 | 179.8° | 179.8° |
| C8 | C7 | C11 | H11 | 178.7° | 179.8° |
| C7 | C8 | C12 | H12 | 179.6° | 179.8° |
| C11 | C7 | C8 | C12 | 0.5° | 0.0° |
| C7 | C11 | C13 | H11 | 180.0° | 180.0° |
| C7 | C11 | C13 | C14 | 1.1° | 0.2° |
| C11 | C7 | N3 | H3 | 2.6° | 0.1° |
| C7 | C11 | C13 | H13 | 178.8° | 180.0° |
| C8 | C12 | C14 | H12 | 180.0° | 180.0° |
| C8 | C12 | C14 | C13 | 0.6° | 0.1° |
| C8 | C12 | C14 | H14 | 179.4° | 180.0° |
| N10 | C9 | C5 | H5 | 179.9° | 180.0° |
| C9 | N10 | C6 | H6 | 179.7° | 179.8° |
| C11 | C13 | C14 | C12 | 0.2° | 0.0° |
| C11 | C13 | C14 | H13 | 180.0° | 179.7° |
| C11 | C13 | C14 | H14 | 179.8° | 179.8° |
| C12 | C14 | C13 | H14 | 180.0° | 179.9° |
| C12 | C14 | C13 | H13 | 179.8° | 179.8° |
| C14 | C13 | C11 | H11 | 178.9° | 179.8° |
| C13 | C14 | C12 | H12 | 179.4° | 179.8° |
| H5 | C5 | C9 | H9 | 0.2° | 0.1° |
| H11 | C11 | C13 | H13 | 1.2° | 0.0° |
| H12 | C12 | C14 | H14 | 0.5° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.1° |
