EJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N8 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| N8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N18 | doub | 1.30Å | 1.30Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.48Å | 1.49Å | |
| N2 | O3 | sing | 1.22Å | 1.22Å | |
| N2 | O1 | doub | 1.22Å | 1.22Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C12 | 119.8° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C16 | C17 | H5 | 120.1° | 120.1° |
| C17 | C16 | H11 | 119.9° | 119.9° |
| C17 | C12 | C11 | 120.7° | 120.0° |
| C17 | C12 | C13 | 120.2° | 120.0° |
| C12 | C17 | H5 | 120.1° | 120.0° |
| C12 | C11 | C10 | 116.1° | 109.5° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C12 | C11 | H8 | 107.8° | 109.4° |
| C12 | C11 | H9 | 107.8° | 109.5° |
| C11 | C10 | N8 | 121.7° | 125.0° |
| C11 | C10 | N18 | 128.4° | 124.9° |
| C10 | C11 | H8 | 107.8° | 109.5° |
| C10 | C11 | H9 | 107.8° | 109.5° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H4 | 120.0° | 120.0° |
| C15 | C16 | H11 | 120.0° | 120.0° |
| C10 | N8 | C7 | 108.2° | 107.3° |
| N8 | C10 | N18 | 109.9° | 110.1° |
| C10 | N8 | H7 | 125.9° | 126.4° |
| N8 | C7 | C6 | 133.3° | 134.1° |
| N8 | C7 | C19 | 105.8° | 106.0° |
| C7 | N8 | H7 | 125.9° | 126.3° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| C15 | C14 | H10 | 120.1° | 119.9° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H10 | 120.1° | 120.0° |
| C10 | N18 | C19 | 109.3° | 109.6° |
| C7 | C6 | C5 | 119.7° | 119.7° |
| C6 | C7 | C19 | 120.9° | 119.8° |
| C7 | C6 | H2 | 120.1° | 120.2° |
| C6 | C5 | C4 | 120.3° | 120.4° |
| C6 | C5 | H1 | 119.8° | 119.8° |
| C5 | C6 | H2 | 120.2° | 120.1° |
| C7 | C19 | N18 | 106.8° | 106.9° |
| C7 | C19 | C20 | 118.5° | 119.5° |
| N18 | C19 | C20 | 134.7° | 133.6° |
| C5 | C4 | C20 | 120.4° | 120.7° |
| C5 | C4 | N2 | 119.0° | 119.7° |
| C4 | C5 | H1 | 119.9° | 119.8° |
| C19 | C20 | C4 | 120.2° | 119.9° |
| C19 | C20 | H6 | 119.9° | 120.1° |
| C20 | C4 | N2 | 120.6° | 119.7° |
| C4 | C20 | H6 | 119.9° | 120.1° |
| C4 | N2 | O3 | 120.4° | 120.0° |
| C4 | N2 | O1 | 120.4° | 120.0° |
| O3 | N2 | O1 | 119.2° | 120.0° |
| H8 | C11 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C12 | H5 | 180.0° | 179.1° |
| C16 | C17 | C12 | C11 | 179.5° | 179.4° |
| C17 | C16 | C15 | H11 | 180.0° | 179.2° |
| C16 | C17 | C12 | C13 | 1.1° | 0.5° |
| C17 | C16 | C15 | C14 | 0.3° | 0.5° |
| C17 | C16 | C15 | H4 | 179.7° | 179.4° |
| C17 | C12 | C11 | C13 | 178.4° | 179.9° |
| C17 | C12 | C11 | C10 | 59.7° | 90.0° |
| C12 | C17 | C16 | C15 | 0.7° | 0.8° |
| C17 | C12 | C13 | C14 | 1.1° | 0.0° |
| C17 | C12 | C13 | H3 | 178.9° | 179.7° |
| C17 | C12 | C11 | H8 | 61.2° | 30.0° |
| C17 | C12 | C11 | H9 | 179.3° | 150.0° |
| C12 | C17 | C16 | H11 | 179.3° | 180.0° |
| C12 | C11 | C10 | H8 | 121.0° | 120.0° |
| C12 | C11 | C10 | H9 | 121.0° | 120.1° |
| C12 | C11 | C10 | N8 | 139.7° | 125.0° |
| C11 | C12 | C13 | C14 | 179.5° | 179.9° |
| C12 | C11 | C10 | N18 | 41.8° | 54.9° |
| C11 | C12 | C13 | H3 | 0.5° | 0.3° |
| C11 | C12 | C17 | H5 | 0.5° | 0.3° |
| C12 | C11 | H8 | H9 | 116.9° | 120.0° |
| C11 | C10 | N8 | N18 | 178.7° | 179.9° |
| C11 | C10 | N8 | C7 | 178.9° | 180.0° |
| C10 | C11 | C12 | C13 | 121.9° | 90.0° |
| C11 | C10 | N18 | C19 | 178.8° | 180.0° |
| C11 | C10 | N8 | H7 | 1.1° | 0.1° |
| C10 | C11 | H8 | H9 | 117.0° | 120.0° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C17 | H5 | 179.3° | 179.9° |
| C16 | C15 | C14 | H10 | 179.7° | 180.0° |
| C10 | N8 | C7 | H7 | 180.0° | 179.9° |
| C10 | N8 | C7 | C6 | 180.0° | 180.0° |
| C10 | N8 | C7 | C19 | 0.1° | 0.0° |
| N8 | C10 | N18 | C19 | 0.1° | 0.0° |
| N8 | C10 | C11 | H8 | 18.7° | 115.0° |
| N8 | C10 | C11 | H9 | 99.3° | 4.9° |
| C7 | N8 | C10 | N18 | 0.1° | 0.0° |
| N8 | C7 | C6 | C19 | 179.9° | 180.0° |
| N8 | C7 | C6 | C5 | 179.6° | 180.0° |
| N8 | C7 | C19 | N18 | 0.0° | 0.0° |
| N8 | C7 | C19 | C20 | 179.9° | 180.0° |
| N8 | C7 | C6 | H2 | 0.4° | 0.1° |
| C12 | C13 | C14 | C15 | 0.7° | 0.3° |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C13 | C12 | C17 | H5 | 178.9° | 179.7° |
| C13 | C12 | C11 | H8 | 117.1° | 150.0° |
| C13 | C12 | C11 | H9 | 0.9° | 30.1° |
| C12 | C13 | C14 | H10 | 179.3° | 179.7° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | H3 | 179.3° | 180.0° |
| C14 | C15 | C16 | H11 | 179.7° | 179.7° |
| C13 | C14 | C15 | H4 | 179.7° | 180.0° |
| C10 | N18 | C19 | C7 | 0.1° | 0.0° |
| C10 | N18 | C19 | C20 | 180.0° | 180.0° |
| N18 | C10 | N8 | H7 | 179.9° | 180.0° |
| N18 | C10 | C11 | H8 | 162.8° | 65.1° |
| N18 | C10 | C11 | H9 | 79.2° | 175.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | C19 | N18 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C7 | C19 | C20 | 0.0° | 0.0° |
| C7 | C6 | C5 | H1 | 179.6° | 180.0° |
| C6 | C7 | N8 | H7 | 0.0° | 0.1° |
| C5 | C6 | C7 | C19 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C20 | 0.1° | 0.0° |
| C6 | C5 | C4 | N2 | 179.7° | 179.7° |
| C7 | C19 | N18 | C20 | 179.9° | 180.0° |
| C7 | C19 | C20 | C4 | 0.2° | 0.0° |
| C19 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | C19 | C20 | H6 | 179.8° | 179.8° |
| C19 | C7 | N8 | H7 | 179.9° | 179.9° |
| N18 | C19 | C20 | C4 | 179.7° | 180.0° |
| N18 | C19 | C20 | H6 | 0.4° | 0.2° |
| C5 | C4 | C20 | C19 | 0.2° | 0.0° |
| C5 | C4 | C20 | N2 | 179.5° | 179.7° |
| C5 | C4 | N2 | O3 | 22.0° | 179.7° |
| C5 | C4 | N2 | O1 | 158.9° | 0.3° |
| C4 | C5 | C6 | H2 | 179.6° | 179.9° |
| C5 | C4 | C20 | H6 | 179.8° | 179.7° |
| C19 | C20 | C4 | H6 | 180.0° | 179.8° |
| C19 | C20 | C4 | N2 | 179.3° | 179.7° |
| C20 | C4 | N2 | O3 | 157.5° | 0.0° |
| C20 | C4 | N2 | O1 | 21.6° | 180.0° |
| C20 | C4 | C5 | H1 | 179.8° | 180.0° |
| C4 | N2 | O3 | O1 | 179.1° | 180.0° |
| N2 | C4 | C5 | H1 | 0.3° | 0.2° |
| N2 | C4 | C20 | H6 | 0.7° | 0.0° |
| H1 | C5 | C6 | H2 | 0.4° | 0.1° |
| H3 | C13 | C14 | H10 | 0.7° | 0.0° |
| H4 | C15 | C14 | H10 | 0.3° | 0.0° |
| H4 | C15 | C16 | H11 | 0.3° | 0.3° |
| H5 | C17 | C16 | H11 | 0.7° | 0.9° |
