JEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C6 | sing | 1.48Å | 1.48Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C12 | sing | 1.46Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C13 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.6° | 120.3° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C17 | C16 | H15 | 120.2° | 119.9° |
| C16 | C17 | H16 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C16 | C15 | H14 | 119.9° | 119.9° |
| C15 | C16 | H15 | 120.2° | 119.8° |
| C17 | C18 | C19 | 121.1° | 119.8° |
| C18 | C17 | H16 | 120.0° | 119.9° |
| C17 | C18 | H17 | 119.4° | 120.1° |
| C15 | C14 | C19 | 121.0° | 119.9° |
| C15 | C14 | H13 | 119.5° | 120.0° |
| C14 | C15 | H14 | 119.9° | 119.9° |
| C18 | C19 | C14 | 118.0° | 119.7° |
| C18 | C19 | C6 | 122.9° | 120.2° |
| C19 | C18 | H17 | 119.4° | 120.1° |
| O2 | C2 | C1 | 120.3° | 120.0° |
| O2 | C2 | N1 | 125.2° | 120.0° |
| C14 | C19 | C6 | 119.1° | 120.1° |
| C19 | C14 | H13 | 119.5° | 120.1° |
| C19 | C6 | C5 | 128.9° | 125.2° |
| C19 | C6 | N2 | 123.0° | 125.3° |
| C1 | C2 | N1 | 114.5° | 120.0° |
| C2 | C1 | H5 | 109.5° | 109.6° |
| C2 | C1 | H6 | 109.4° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | N1 | C3 | 123.3° | 120.0° |
| C2 | N1 | H8 | 118.3° | 120.0° |
| N1 | C3 | C4 | 109.2° | 109.5° |
| N1 | C3 | H3 | 109.5° | 109.5° |
| N1 | C3 | H4 | 109.6° | 109.5° |
| C3 | N1 | H8 | 118.3° | 120.0° |
| C3 | C4 | C5 | 109.3° | 109.5° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C4 | C3 | H3 | 109.5° | 109.4° |
| C4 | C3 | H4 | 109.5° | 109.5° |
| C4 | C5 | C6 | 128.3° | 126.5° |
| C4 | C5 | C12 | 123.5° | 126.5° |
| C5 | C4 | H1 | 109.5° | 109.4° |
| C5 | C4 | H2 | 109.5° | 109.4° |
| C5 | C6 | N2 | 107.7° | 109.5° |
| C6 | C5 | C12 | 108.2° | 107.0° |
| C6 | N2 | C7 | 108.8° | 109.8° |
| C6 | N2 | H18 | 125.6° | 125.1° |
| C5 | C12 | C7 | 106.9° | 106.3° |
| C5 | C12 | C11 | 132.8° | 133.7° |
| N2 | C7 | C12 | 108.3° | 107.4° |
| N2 | C7 | C8 | 131.8° | 133.2° |
| C7 | N2 | H18 | 125.6° | 125.1° |
| C7 | C12 | C11 | 120.3° | 120.0° |
| C12 | C7 | C8 | 119.9° | 119.5° |
| C12 | C11 | C10 | 119.8° | 119.6° |
| C12 | C11 | H9 | 120.1° | 120.2° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | H19 | 120.1° | 120.0° |
| C11 | C10 | C9 | 119.6° | 120.3° |
| C11 | C10 | O1 | 120.2° | 119.9° |
| C10 | C11 | H9 | 120.1° | 120.2° |
| C8 | C9 | C10 | 120.5° | 120.6° |
| C9 | C8 | H19 | 120.1° | 119.9° |
| C8 | C9 | H20 | 119.7° | 119.7° |
| C9 | C10 | O1 | 119.9° | 119.8° |
| C10 | C9 | H20 | 119.8° | 119.7° |
| C10 | O1 | C13 | 114.9° | 117.0° |
| O1 | C13 | H10 | 109.5° | 109.5° |
| O1 | C13 | H11 | 109.5° | 109.5° |
| O1 | C13 | H12 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.4° | 109.4° |
| H10 | C13 | H12 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.1° |
| C16 | C17 | C18 | C19 | 1.8° | 0.0° |
| C17 | C16 | C15 | H14 | 179.7° | 180.0° |
| C16 | C17 | C18 | H17 | 178.2° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.1° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.4° | 0.1° |
| C16 | C15 | C14 | H13 | 179.6° | 179.7° |
| C15 | C16 | C17 | H16 | 179.0° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 1.8° | 0.1° |
| C17 | C18 | C19 | C6 | 178.6° | 179.7° |
| C18 | C17 | C16 | H15 | 179.0° | 180.0° |
| C15 | C14 | C19 | C18 | 1.1° | 0.0° |
| C15 | C14 | C19 | H13 | 180.0° | 179.7° |
| C15 | C14 | C19 | C6 | 179.3° | 179.7° |
| C14 | C15 | C16 | H15 | 179.7° | 179.9° |
| C18 | C19 | C14 | C6 | 179.6° | 179.7° |
| C18 | C19 | C6 | C5 | 32.3° | 45.3° |
| C18 | C19 | C6 | N2 | 155.0° | 134.7° |
| C18 | C19 | C14 | H13 | 178.9° | 179.7° |
| C19 | C18 | C17 | H16 | 178.2° | 179.9° |
| O2 | C2 | C1 | N1 | 179.5° | 180.0° |
| O2 | C2 | N1 | C3 | 0.6° | 0.0° |
| O2 | C2 | C1 | H5 | 0.0° | 180.0° |
| O2 | C2 | C1 | H6 | 120.0° | 59.9° |
| O2 | C2 | C1 | H7 | 120.0° | 60.0° |
| O2 | C2 | N1 | H8 | 179.4° | 179.9° |
| C14 | C19 | C6 | C5 | 148.1° | 135.0° |
| C14 | C19 | C6 | N2 | 24.6° | 45.0° |
| C19 | C14 | C15 | H14 | 179.6° | 180.0° |
| C14 | C19 | C18 | H17 | 178.2° | 180.0° |
| C19 | C6 | C5 | C4 | 6.3° | 0.0° |
| C19 | C6 | C5 | N2 | 173.6° | 180.0° |
| C19 | C6 | C5 | C12 | 176.4° | 180.0° |
| C19 | C6 | N2 | C7 | 176.8° | 180.0° |
| C6 | C19 | C14 | H13 | 0.7° | 0.0° |
| C6 | C19 | C18 | H17 | 1.4° | 0.3° |
| C19 | C6 | N2 | H18 | 3.1° | 0.0° |
| C1 | C2 | N1 | C3 | 179.9° | 180.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | N1 | H8 | 0.1° | 0.1° |
| C2 | N1 | C3 | H8 | 180.0° | 179.9° |
| C2 | N1 | C3 | C4 | 170.5° | 179.9° |
| C2 | N1 | C3 | H3 | 69.6° | 60.0° |
| C2 | N1 | C3 | H4 | 50.5° | 60.0° |
| N1 | C2 | C1 | H5 | 179.5° | 0.0° |
| N1 | C2 | C1 | H6 | 59.5° | 120.1° |
| N1 | C2 | C1 | H7 | 60.5° | 120.0° |
| N1 | C3 | C4 | H3 | 119.9° | 120.0° |
| N1 | C3 | C4 | H4 | 120.0° | 120.0° |
| N1 | C3 | C4 | C5 | 156.9° | 180.0° |
| N1 | C3 | C4 | H1 | 83.1° | 60.0° |
| N1 | C3 | C4 | H2 | 37.0° | 60.0° |
| N1 | C3 | H3 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | H1 | 120.0° | 120.1° |
| C3 | C4 | C5 | H2 | 119.9° | 120.0° |
| C3 | C4 | C5 | C6 | 95.1° | 90.0° |
| C3 | C4 | C5 | C12 | 81.8° | 90.1° |
| C3 | C4 | H1 | H2 | 120.1° | 120.0° |
| C4 | C3 | H3 | H4 | 120.1° | 120.0° |
| C4 | C3 | N1 | H8 | 9.5° | 0.0° |
| C4 | C5 | C6 | C12 | 177.2° | 180.0° |
| C4 | C5 | C6 | N2 | 179.9° | 180.0° |
| C4 | C5 | C12 | C7 | 179.2° | 180.0° |
| C4 | C5 | C12 | C11 | 1.5° | 0.0° |
| C5 | C4 | H1 | H2 | 120.1° | 119.9° |
| C5 | C4 | C3 | H3 | 37.0° | 60.0° |
| C5 | C4 | C3 | H4 | 83.1° | 60.0° |
| C5 | C6 | N2 | C7 | 2.8° | 0.0° |
| C6 | C5 | C12 | C7 | 1.8° | 0.0° |
| C6 | C5 | C12 | C11 | 178.9° | 180.0° |
| C6 | C5 | C4 | H1 | 24.9° | 150.0° |
| C6 | C5 | C4 | H2 | 145.0° | 30.0° |
| C5 | C6 | N2 | H18 | 177.2° | 180.0° |
| N2 | C6 | C5 | C12 | 2.9° | 0.0° |
| C6 | N2 | C7 | H18 | 180.0° | 179.9° |
| C6 | N2 | C7 | C12 | 1.7° | 0.0° |
| C6 | N2 | C7 | C8 | 178.8° | 180.0° |
| C5 | C12 | C7 | N2 | 0.1° | 0.0° |
| C5 | C12 | C7 | C11 | 179.4° | 180.0° |
| C5 | C12 | C7 | C8 | 179.4° | 180.0° |
| C5 | C12 | C11 | C10 | 177.5° | 179.9° |
| C12 | C5 | C4 | H1 | 158.2° | 30.0° |
| C12 | C5 | C4 | H2 | 38.1° | 150.0° |
| C5 | C12 | C11 | H9 | 2.5° | 0.1° |
| N2 | C7 | C12 | C8 | 179.6° | 180.0° |
| N2 | C7 | C12 | C11 | 179.5° | 180.0° |
| N2 | C7 | C8 | C9 | 178.5° | 179.9° |
| N2 | C7 | C8 | H19 | 1.5° | 0.0° |
| C7 | C12 | C11 | C10 | 1.7° | 0.1° |
| C12 | C7 | C8 | C9 | 1.0° | 0.1° |
| C7 | C12 | C11 | H9 | 178.3° | 179.9° |
| C12 | C7 | N2 | H18 | 178.3° | 180.0° |
| C12 | C7 | C8 | H19 | 179.0° | 180.0° |
| C11 | C12 | C7 | C8 | 0.1° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 2.5° | 0.1° |
| C12 | C11 | C10 | O1 | 177.1° | 179.8° |
| C7 | C8 | C9 | H19 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | N2 | H18 | 1.2° | 0.1° |
| C7 | C8 | C9 | H20 | 179.8° | 179.8° |
| C11 | C10 | C9 | C8 | 1.6° | 0.0° |
| C11 | C10 | C9 | O1 | 174.6° | 179.7° |
| C11 | C10 | O1 | C13 | 82.5° | 179.7° |
| C11 | C10 | C9 | H20 | 178.4° | 179.8° |
| C8 | C9 | C10 | H20 | 180.0° | 179.7° |
| C8 | C9 | C10 | O1 | 176.2° | 179.7° |
| C9 | C10 | O1 | C13 | 103.0° | 0.0° |
| C9 | C10 | C11 | H9 | 177.5° | 179.9° |
| C10 | C9 | C8 | H19 | 179.9° | 180.0° |
| O1 | C10 | C11 | H9 | 2.9° | 0.3° |
| C10 | O1 | C13 | H10 | 180.0° | 180.0° |
| C10 | O1 | C13 | H11 | 60.0° | 60.0° |
| C10 | O1 | C13 | H12 | 60.0° | 60.0° |
| O1 | C10 | C9 | H20 | 3.8° | 0.0° |
| O1 | C13 | H10 | H11 | 120.0° | 120.0° |
| O1 | C13 | H10 | H12 | 120.0° | 120.0° |
| O1 | C13 | H11 | H12 | 120.0° | 120.1° |
| H1 | C4 | C3 | H3 | 157.0° | 60.0° |
| H1 | C4 | C3 | H4 | 36.9° | 180.0° |
| H2 | C4 | C3 | H3 | 82.9° | 180.0° |
| H2 | C4 | C3 | H4 | 157.0° | 60.0° |
| H3 | C3 | N1 | H8 | 110.4° | 119.9° |
| H4 | C3 | N1 | H8 | 129.5° | 120.1° |
| H5 | C1 | H6 | H7 | 120.0° | 119.9° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H13 | C14 | C15 | H14 | 0.4° | 0.4° |
| H14 | C15 | C16 | H15 | 0.3° | 0.0° |
| H15 | C16 | C17 | H16 | 1.0° | 0.0° |
| H16 | C17 | C18 | H17 | 1.8° | 0.0° |
| H19 | C8 | C9 | H20 | 0.1° | 0.3° |
