JPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.32Å | 1.44Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.43Å | Aromatic |
| C18 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.31Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.43Å | Aromatic |
| C16 | C11 | sing | 1.47Å | 1.51Å | Aromatic |
| C9 | C8 | doub | 1.31Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.51Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.32Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.31Å | 1.49Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.51Å | Aromatic |
| C10 | C21 | sing | 1.47Å | 1.51Å | Aromatic |
| C7 | C6 | doub | 1.32Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.42Å | Aromatic |
| C12 | C19 | doub | 1.31Å | 1.43Å | Aromatic |
| C21 | C6 | sing | 1.47Å | 1.52Å | Aromatic |
| C21 | C20 | doub | 1.31Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | sing | 1.48Å | 1.44Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.36Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C4 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 122.0° | 120.3° |
| C17 | C18 | C9 | 122.3° | 120.2° |
| C18 | C17 | H12 | 119.0° | 119.9° |
| C17 | C18 | H13 | 118.9° | 119.9° |
| C17 | C16 | C15 | 124.3° | 121.9° |
| C17 | C16 | C11 | 118.8° | 119.1° |
| C16 | C17 | H12 | 119.0° | 119.8° |
| C18 | C9 | C8 | 123.4° | 121.8° |
| C18 | C9 | C10 | 118.8° | 119.2° |
| C9 | C18 | H13 | 118.8° | 119.9° |
| C16 | C15 | C14 | 120.6° | 122.0° |
| C15 | C16 | C11 | 116.9° | 119.0° |
| C16 | C15 | H11 | 119.7° | 119.0° |
| C15 | C14 | C13 | 123.2° | 122.7° |
| C15 | C14 | H10 | 118.4° | 118.6° |
| C14 | C15 | H11 | 119.7° | 119.0° |
| C16 | C11 | C10 | 119.3° | 120.5° |
| C16 | C11 | C12 | 121.5° | 119.2° |
| C8 | C9 | C10 | 117.8° | 119.0° |
| C9 | C8 | C7 | 121.6° | 122.0° |
| C9 | C8 | H14 | 119.2° | 119.0° |
| C9 | C10 | C11 | 118.9° | 120.6° |
| C9 | C10 | C21 | 122.0° | 119.2° |
| C8 | C7 | C6 | 123.9° | 122.8° |
| C7 | C8 | H14 | 119.3° | 118.9° |
| C8 | C7 | H15 | 118.0° | 118.6° |
| C14 | C13 | C12 | 120.9° | 119.4° |
| C14 | C13 | H9 | 119.6° | 120.3° |
| C13 | C14 | H10 | 118.4° | 118.6° |
| C10 | C11 | C12 | 119.2° | 120.3° |
| C11 | C10 | C21 | 119.1° | 120.2° |
| C11 | C12 | C13 | 116.9° | 117.6° |
| C11 | C12 | C19 | 118.8° | 119.7° |
| C10 | C21 | C6 | 115.6° | 117.6° |
| C10 | C21 | C20 | 118.8° | 119.8° |
| C7 | C6 | C21 | 119.1° | 119.4° |
| C7 | C6 | C5 | 120.0° | 120.3° |
| C6 | C7 | H15 | 118.0° | 118.6° |
| C13 | C12 | C19 | 124.3° | 122.7° |
| C12 | C13 | H9 | 119.6° | 120.3° |
| C12 | C19 | C20 | 122.2° | 120.0° |
| C12 | C19 | H8 | 118.9° | 120.0° |
| C6 | C21 | C20 | 125.6° | 122.6° |
| C21 | C6 | C5 | 120.9° | 120.3° |
| C21 | C20 | C19 | 122.0° | 120.0° |
| C21 | C20 | H7 | 119.0° | 120.0° |
| C6 | C5 | N1 | 111.0° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C6 | C5 | H6 | 109.1° | 109.5° |
| C19 | C20 | H7 | 119.0° | 120.0° |
| C20 | C19 | H8 | 118.9° | 120.0° |
| C5 | N1 | C4 | 123.0° | 120.0° |
| C5 | N1 | H4 | 118.5° | 120.0° |
| N1 | C5 | H5 | 109.1° | 109.5° |
| N1 | C5 | H6 | 109.1° | 109.5° |
| N1 | C4 | O2 | 122.9° | 120.0° |
| N1 | C4 | C1 | 117.2° | 120.0° |
| C4 | N1 | H4 | 118.5° | 120.0° |
| O2 | C4 | C1 | 119.9° | 120.0° |
| C4 | C1 | H1 | 109.5° | 109.4° |
| C4 | C1 | H2 | 109.5° | 109.5° |
| C4 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H12 | 180.0° | 179.9° |
| C17 | C18 | C9 | H13 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.9° | 179.9° |
| C18 | C17 | C16 | C11 | 0.0° | 0.0° |
| C17 | C18 | C9 | C8 | 179.9° | 180.0° |
| C17 | C18 | C9 | C10 | 0.2° | 0.1° |
| C16 | C17 | C18 | C9 | 0.1° | 0.1° |
| C17 | C16 | C15 | C11 | 179.9° | 179.9° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C17 | C16 | C11 | C10 | 0.0° | 0.1° |
| C17 | C16 | C11 | C12 | 179.8° | 180.0° |
| C17 | C16 | C15 | H11 | 0.1° | 0.1° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C18 | C9 | C8 | C10 | 180.0° | 179.9° |
| C18 | C9 | C8 | C7 | 180.0° | 179.8° |
| C18 | C9 | C10 | C11 | 0.1° | 0.0° |
| C18 | C9 | C10 | C21 | 179.9° | 179.9° |
| C9 | C18 | C17 | H12 | 179.9° | 180.0° |
| C18 | C9 | C8 | H14 | 0.0° | 0.1° |
| C16 | C15 | C14 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C16 | C11 | C10 | 179.9° | 180.0° |
| C15 | C16 | C11 | C12 | 0.3° | 0.1° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | H12 | 0.1° | 0.1° |
| C14 | C15 | C16 | C11 | 0.2° | 0.1° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H9 | 179.9° | 180.0° |
| C16 | C11 | C10 | C9 | 0.0° | 0.1° |
| C16 | C11 | C10 | C12 | 179.8° | 179.9° |
| C16 | C11 | C10 | C21 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.1° |
| C16 | C11 | C12 | C19 | 179.8° | 180.0° |
| C11 | C16 | C15 | H11 | 179.8° | 180.0° |
| C11 | C16 | C17 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.9° | 179.9° |
| C8 | C9 | C10 | C21 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.4° |
| C8 | C9 | C18 | H13 | 0.1° | 0.1° |
| C9 | C8 | C7 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C9 | C10 | C11 | C21 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | C21 | C6 | 0.1° | 0.1° |
| C9 | C10 | C21 | C20 | 179.8° | 180.0° |
| C10 | C9 | C18 | H13 | 179.8° | 180.0° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | H15 | 180.0° | 179.7° |
| C8 | C7 | C6 | C21 | 0.1° | 0.5° |
| C8 | C7 | C6 | C5 | 179.7° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | C19 | 180.0° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C19 | 0.0° | 0.1° |
| C11 | C10 | C21 | C6 | 179.8° | 180.0° |
| C11 | C10 | C21 | C20 | 0.2° | 0.1° |
| C12 | C11 | C10 | C21 | 0.2° | 0.1° |
| C11 | C12 | C13 | C19 | 179.9° | 179.9° |
| C11 | C12 | C19 | C20 | 0.1° | 0.1° |
| C11 | C12 | C19 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C10 | C21 | C6 | C7 | 0.1° | 0.3° |
| C10 | C21 | C6 | C20 | 179.9° | 179.9° |
| C10 | C21 | C6 | C5 | 179.8° | 180.0° |
| C10 | C21 | C20 | C19 | 0.1° | 0.1° |
| C10 | C21 | C20 | H7 | 179.9° | 179.9° |
| C7 | C6 | C21 | C5 | 179.6° | 179.7° |
| C7 | C6 | C21 | C20 | 179.8° | 179.8° |
| C7 | C6 | C5 | N1 | 52.4° | 100.3° |
| C7 | C6 | C5 | H5 | 172.7° | 139.8° |
| C7 | C6 | C5 | H6 | 67.8° | 19.7° |
| C6 | C7 | C8 | H14 | 180.0° | 179.7° |
| C13 | C12 | C19 | C20 | 179.8° | 180.0° |
| C13 | C12 | C19 | H8 | 0.2° | 0.1° |
| C12 | C13 | C14 | H10 | 179.9° | 180.0° |
| C12 | C19 | C20 | C21 | 0.1° | 0.1° |
| C12 | C19 | C20 | H8 | 180.0° | 179.9° |
| C12 | C19 | C20 | H7 | 179.9° | 179.9° |
| C19 | C12 | C13 | H9 | 0.0° | 0.1° |
| C6 | C21 | C20 | C19 | 180.0° | 180.0° |
| C21 | C6 | C5 | N1 | 127.2° | 80.0° |
| C21 | C6 | C5 | H5 | 6.9° | 39.9° |
| C21 | C6 | C5 | H6 | 112.6° | 160.0° |
| C6 | C21 | C20 | H7 | 0.0° | 0.0° |
| C21 | C6 | C7 | H15 | 180.0° | 179.9° |
| C20 | C21 | C6 | C5 | 0.2° | 0.1° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | H8 | 179.9° | 180.0° |
| C6 | C5 | N1 | H5 | 120.2° | 120.0° |
| C6 | C5 | N1 | H6 | 120.2° | 120.0° |
| C6 | C5 | N1 | C4 | 73.8° | 179.9° |
| C6 | C5 | N1 | H4 | 106.2° | 0.0° |
| C6 | C5 | H5 | H6 | 119.3° | 120.0° |
| C5 | C6 | C7 | H15 | 0.3° | 0.2° |
| C5 | N1 | C4 | H4 | 180.0° | 180.0° |
| C5 | N1 | C4 | O2 | 10.6° | 0.1° |
| C5 | N1 | C4 | C1 | 170.3° | 180.0° |
| N1 | C5 | H5 | H6 | 119.3° | 120.0° |
| N1 | C4 | O2 | C1 | 179.1° | 179.9° |
| N1 | C4 | C1 | H1 | 179.1° | 179.9° |
| N1 | C4 | C1 | H2 | 60.9° | 60.0° |
| N1 | C4 | C1 | H3 | 59.1° | 59.9° |
| C4 | N1 | C5 | H5 | 46.4° | 60.0° |
| C4 | N1 | C5 | H6 | 166.0° | 60.0° |
| O2 | C4 | C1 | H1 | 0.0° | 0.0° |
| O2 | C4 | C1 | H2 | 120.0° | 120.1° |
| O2 | C4 | C1 | H3 | 120.0° | 120.0° |
| O2 | C4 | N1 | H4 | 169.4° | 180.0° |
| C4 | C1 | H1 | H2 | 120.0° | 120.0° |
| C4 | C1 | H1 | H3 | 120.0° | 119.9° |
| C4 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C4 | N1 | H4 | 9.7° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | N1 | C5 | H5 | 133.5° | 120.0° |
| H4 | N1 | C5 | H6 | 14.0° | 120.0° |
| H7 | C20 | C19 | H8 | 0.1° | 0.0° |
| H9 | C13 | C14 | H10 | 0.1° | 0.1° |
| H10 | C14 | C15 | H11 | 0.0° | 0.1° |
| H12 | C17 | C18 | H13 | 0.1° | 0.2° |
| H14 | C8 | C7 | H15 | 0.1° | 0.1° |
