4EJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.39Å | 1.38Å | |
| C12 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.33Å | 1.37Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C4 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.44Å | |
| C | N | trip | 1.14Å | 1.14Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C11 | C10 | C9 | 118.6° | 119.3° |
| C10 | C11 | H6 | 120.2° | 120.0° |
| C11 | C10 | H5 | 120.7° | 120.3° |
| C11 | C12 | N2 | 118.9° | 119.7° |
| C11 | C12 | N3 | 125.3° | 120.7° |
| C12 | C11 | H6 | 120.2° | 119.9° |
| C10 | C9 | N1 | 131.6° | 132.2° |
| C10 | C9 | N4 | 117.3° | 119.2° |
| C9 | C10 | H5 | 120.7° | 120.4° |
| N2 | C12 | N3 | 115.5° | 119.6° |
| C12 | N2 | C13 | 121.3° | 120.0° |
| C12 | N2 | H7 | 106.4° | 120.0° |
| C12 | N3 | N4 | 112.3° | 120.5° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C18 | C19 | C14 | 120.8° | 120.0° |
| C19 | C18 | H13 | 119.9° | 120.0° |
| C18 | C19 | H14 | 119.6° | 120.0° |
| C18 | C17 | C16 | 119.5° | 120.0° |
| C18 | C17 | H12 | 120.2° | 120.0° |
| C17 | C18 | H13 | 119.9° | 120.0° |
| N2 | C13 | C14 | 112.4° | 109.5° |
| N2 | C13 | H9 | 108.7° | 109.4° |
| N2 | C13 | H8 | 108.7° | 109.5° |
| C13 | N2 | H7 | 106.4° | 119.9° |
| C19 | C14 | C13 | 120.7° | 120.0° |
| C19 | C14 | C15 | 118.5° | 120.0° |
| C14 | C19 | H14 | 119.6° | 120.0° |
| N1 | C9 | N4 | 111.1° | 108.5° |
| C9 | N1 | C8 | 104.9° | 109.5° |
| C9 | N4 | N3 | 126.7° | 120.2° |
| C9 | N4 | C7 | 107.2° | 107.1° |
| N1 | C8 | C7 | 112.0° | 108.2° |
| N1 | C8 | H4 | 124.0° | 125.9° |
| N3 | N4 | C7 | 126.1° | 132.7° |
| N4 | C7 | C8 | 104.8° | 106.7° |
| N4 | C7 | C4 | 125.6° | 126.7° |
| C17 | C16 | C15 | 120.2° | 120.0° |
| C17 | C16 | H11 | 119.9° | 120.0° |
| C16 | C17 | H12 | 120.3° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C14 | C13 | H9 | 108.7° | 109.5° |
| C14 | C13 | H8 | 108.7° | 109.5° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | H10 | 119.6° | 120.0° |
| C8 | C7 | C4 | 129.5° | 126.7° |
| C7 | C8 | H4 | 124.0° | 125.9° |
| C7 | C4 | C5 | 121.0° | 120.0° |
| C7 | C4 | C3 | 120.3° | 120.0° |
| C16 | C15 | H10 | 119.6° | 120.0° |
| C15 | C16 | H11 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C4 | C3 | 118.7° | 119.9° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C4 | C3 | H1 | 119.6° | 119.9° |
| C6 | C1 | C2 | 119.4° | 120.0° |
| C6 | C1 | C | 120.3° | 120.0° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C3 | C2 | H | 119.9° | 120.0° |
| C2 | C3 | H1 | 119.6° | 120.0° |
| C2 | C1 | C | 120.3° | 120.0° |
| C1 | C2 | H | 120.0° | 120.0° |
| C1 | C | N | 178.6° | 180.0° |
| H9 | C13 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | N2 | 169.9° | 180.0° |
| C10 | C11 | C12 | N3 | 3.6° | 0.0° |
| C11 | C10 | C9 | N1 | 179.3° | 180.0° |
| C11 | C10 | C9 | N4 | 1.5° | 0.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | C12 | N2 | N3 | 174.1° | 179.9° |
| C11 | C12 | N2 | C13 | 156.4° | 180.0° |
| C11 | C12 | N3 | N4 | 3.0° | 0.1° |
| C12 | C11 | C10 | H5 | 178.9° | 179.9° |
| C11 | C12 | N2 | H7 | 82.0° | 0.0° |
| C10 | C9 | N1 | N4 | 179.2° | 180.0° |
| C10 | C9 | N1 | C8 | 178.7° | 180.0° |
| C10 | C9 | N4 | N3 | 2.1° | 0.0° |
| C10 | C9 | N4 | C7 | 178.4° | 180.0° |
| C9 | C10 | C11 | H6 | 179.0° | 179.7° |
| C12 | N2 | C13 | H7 | 121.7° | 180.0° |
| N2 | C12 | N3 | N4 | 170.7° | 180.0° |
| C12 | N2 | C13 | C14 | 93.8° | 180.0° |
| N2 | C12 | C11 | H6 | 10.2° | 0.3° |
| C12 | N2 | C13 | H9 | 145.7° | 60.0° |
| C12 | N2 | C13 | H8 | 26.6° | 59.9° |
| N3 | C12 | N2 | C13 | 17.7° | 0.1° |
| C12 | N3 | N4 | C9 | 0.1° | 0.1° |
| C12 | N3 | N4 | C7 | 179.2° | 180.0° |
| N3 | C12 | C11 | H6 | 176.4° | 179.8° |
| N3 | C12 | N2 | H7 | 104.0° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.5° |
| C18 | C19 | C14 | H14 | 180.0° | 179.5° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C18 | C19 | C14 | C13 | 180.0° | 179.7° |
| C18 | C19 | C14 | C15 | 0.2° | 0.5° |
| C19 | C18 | C17 | H12 | 179.9° | 179.7° |
| C17 | C18 | C19 | C14 | 0.2° | 0.5° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | H14 | 179.8° | 180.0° |
| N2 | C13 | C14 | C19 | 20.6° | 90.2° |
| N2 | C13 | C14 | H9 | 120.4° | 119.9° |
| N2 | C13 | C14 | H8 | 120.5° | 120.0° |
| N2 | C13 | C14 | C15 | 159.2° | 90.0° |
| N2 | C13 | H9 | H8 | 118.7° | 119.9° |
| C19 | C14 | C13 | C15 | 179.8° | 179.8° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C19 | C14 | C13 | H9 | 99.9° | 29.7° |
| C19 | C14 | C13 | H8 | 141.0° | 149.7° |
| C19 | C14 | C15 | H10 | 179.9° | 179.7° |
| C14 | C19 | C18 | H13 | 179.8° | 180.0° |
| N1 | C9 | N4 | N3 | 178.6° | 180.0° |
| N1 | C9 | N4 | C7 | 0.9° | 0.0° |
| C9 | N1 | C8 | C7 | 0.1° | 0.0° |
| C9 | N1 | C8 | H4 | 179.9° | 180.0° |
| N1 | C9 | C10 | H5 | 0.7° | 0.1° |
| N4 | C9 | N1 | C8 | 0.5° | 0.0° |
| C9 | N4 | N3 | C7 | 179.4° | 180.0° |
| C9 | N4 | C7 | C8 | 0.9° | 0.0° |
| C9 | N4 | C7 | C4 | 176.1° | 180.0° |
| N4 | C9 | C10 | H5 | 178.5° | 179.9° |
| N1 | C8 | C7 | N4 | 0.6° | 0.0° |
| N1 | C8 | C7 | H4 | 180.0° | 180.0° |
| N1 | C8 | C7 | C4 | 176.1° | 180.0° |
| N3 | N4 | C7 | C8 | 178.6° | 180.0° |
| N3 | N4 | C7 | C4 | 4.5° | 0.0° |
| N4 | C7 | C8 | C4 | 176.8° | 180.0° |
| N4 | C7 | C4 | C5 | 18.4° | 175.0° |
| N4 | C7 | C4 | C3 | 163.1° | 5.7° |
| N4 | C7 | C8 | H4 | 179.4° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.1° |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | H13 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C13 | H9 | H8 | 118.7° | 120.1° |
| C13 | C14 | C15 | H10 | 0.2° | 0.0° |
| C13 | C14 | C19 | H14 | 0.0° | 0.2° |
| C14 | C13 | N2 | H7 | 27.8° | 0.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H9 | 80.3° | 150.1° |
| C15 | C14 | C13 | H8 | 38.8° | 30.0° |
| C14 | C15 | C16 | H11 | 179.9° | 180.0° |
| C15 | C14 | C19 | H14 | 179.8° | 180.0° |
| C8 | C7 | C4 | C5 | 157.8° | 5.0° |
| C8 | C7 | C4 | C3 | 20.7° | 174.3° |
| C7 | C4 | C5 | C3 | 178.6° | 179.3° |
| C7 | C4 | C5 | C6 | 178.2° | 180.0° |
| C7 | C4 | C3 | C2 | 177.9° | 179.8° |
| C7 | C4 | C3 | H1 | 2.1° | 0.2° |
| C7 | C4 | C5 | H2 | 1.9° | 0.7° |
| C4 | C7 | C8 | H4 | 3.8° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.3° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C5 | C4 | C3 | C2 | 0.6° | 0.5° |
| C5 | C4 | C3 | H1 | 179.4° | 179.5° |
| C4 | C5 | C6 | H3 | 179.6° | 179.5° |
| C6 | C5 | C4 | C3 | 0.4° | 0.7° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C5 | C6 | C1 | C | 177.8° | 179.8° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H | 179.9° | 180.0° |
| C3 | C4 | C5 | H2 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C6 | C1 | C2 | C | 178.7° | 179.8° |
| C6 | C1 | C | N | 67.6° | 124.0° |
| C6 | C1 | C2 | H | 179.4° | 179.7° |
| C1 | C6 | C5 | H2 | 179.7° | 179.8° |
| C3 | C2 | C1 | H | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 178.0° | 180.0° |
| C2 | C1 | C | N | 111.0° | 55.7° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C1 | C6 | H3 | 179.1° | 180.0° |
| C | C1 | C2 | H | 2.0° | 0.0° |
| C | C1 | C6 | H3 | 2.2° | 0.3° |
| H | C2 | C3 | H1 | 0.1° | 0.0° |
| H6 | C11 | C10 | H5 | 1.1° | 0.1° |
| H9 | C13 | N2 | H7 | 92.6° | 120.0° |
| H8 | C13 | N2 | H7 | 148.3° | 120.1° |
| H10 | C15 | C16 | H11 | 0.0° | 0.0° |
| H11 | C16 | C17 | H12 | 0.0° | 0.0° |
| H12 | C17 | C18 | H13 | 0.1° | 0.3° |
| H13 | C18 | C19 | H14 | 0.2° | 0.5° |
| H3 | C6 | C5 | H2 | 0.3° | 0.2° |
