YJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| N8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | N13 | sing | 1.35Å | 1.36Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| N13 | C14 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | C21 | sing | 1.35Å | 1.35Å | |
| N25 | C24 | sing | 1.47Å | 1.47Å | |
| C21 | O22 | doub | 1.21Å | 1.22Å | |
| C21 | C23 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| N25 | H25 | sing | 1.01Å | 1.00Å | |
| N25 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.7° | 120.6° |
| C4 | C3 | C2 | 121.2° | 120.6° |
| C3 | C4 | H1 | 120.2° | 119.7° |
| C4 | C3 | H12 | 119.4° | 119.7° |
| C4 | C5 | C6 | 120.2° | 119.8° |
| C5 | C4 | H1 | 120.2° | 119.7° |
| C4 | C5 | H2 | 119.9° | 120.1° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | C7 | 119.9° | 119.9° |
| C2 | C3 | H12 | 119.4° | 119.7° |
| C5 | C6 | C7 | 120.1° | 119.7° |
| C5 | C6 | C10 | 133.1° | 133.4° |
| C6 | C5 | H2 | 119.9° | 120.1° |
| C1 | C2 | C7 | 120.2° | 120.1° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C7 | C6 | 118.9° | 119.4° |
| C2 | C7 | N8 | 133.6° | 133.2° |
| C7 | C6 | C10 | 106.8° | 106.9° |
| C6 | C7 | N8 | 107.4° | 107.4° |
| C6 | C10 | C9 | 107.5° | 107.8° |
| C6 | C10 | H3 | 126.2° | 126.1° |
| C7 | N8 | C9 | 108.9° | 108.8° |
| C7 | N8 | H13 | 125.6° | 125.6° |
| C10 | C9 | N8 | 109.3° | 109.1° |
| C10 | C9 | C11 | 126.0° | 125.5° |
| C9 | C10 | H3 | 126.3° | 126.1° |
| N8 | C9 | C11 | 124.6° | 125.4° |
| C9 | N8 | H13 | 125.5° | 125.7° |
| C9 | C11 | N13 | 119.0° | 120.0° |
| C9 | C11 | O12 | 118.5° | 120.0° |
| N13 | C11 | O12 | 122.5° | 120.0° |
| C11 | N13 | C14 | 122.6° | 120.0° |
| C11 | N13 | H14 | 118.7° | 120.0° |
| N13 | C14 | C15 | 104.6° | 109.5° |
| N13 | C14 | C19 | 114.6° | 109.4° |
| C14 | N13 | H14 | 118.7° | 120.0° |
| N13 | C14 | H15 | 109.5° | 109.4° |
| C14 | C15 | C16 | 108.9° | 109.5° |
| C15 | C14 | C19 | 111.1° | 109.4° |
| C14 | C15 | H4 | 109.6° | 109.5° |
| C14 | C15 | H5 | 109.6° | 109.5° |
| C15 | C14 | H15 | 108.4° | 109.5° |
| C15 | C16 | C17 | 107.2° | 109.5° |
| C16 | C15 | H4 | 109.6° | 109.5° |
| C16 | C15 | H5 | 109.6° | 109.4° |
| C15 | C16 | H16 | 110.0° | 109.4° |
| C15 | C16 | H17 | 110.1° | 109.5° |
| C14 | C19 | C18 | 107.2° | 109.5° |
| C19 | C14 | H15 | 108.5° | 109.5° |
| C14 | C19 | H20 | 110.0° | 109.5° |
| C14 | C19 | H21 | 110.0° | 109.4° |
| C16 | C17 | C18 | 110.0° | 109.5° |
| C16 | C17 | N20 | 109.4° | 109.5° |
| C16 | C17 | H6 | 107.9° | 109.4° |
| C17 | C16 | H16 | 110.0° | 109.5° |
| C17 | C16 | H17 | 110.0° | 109.5° |
| C19 | C18 | C17 | 109.5° | 109.4° |
| C19 | C18 | H18 | 109.5° | 109.5° |
| C19 | C18 | H19 | 109.5° | 109.5° |
| C18 | C19 | H20 | 110.0° | 109.5° |
| C18 | C19 | H21 | 110.0° | 109.4° |
| C18 | C17 | N20 | 113.0° | 109.5° |
| C18 | C17 | H6 | 107.8° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | N20 | C21 | 120.9° | 120.0° |
| N20 | C17 | H6 | 108.6° | 109.5° |
| C17 | N20 | H22 | 119.5° | 120.0° |
| N20 | C21 | O22 | 121.0° | 120.0° |
| N20 | C21 | C23 | 119.7° | 120.0° |
| C21 | N20 | H22 | 119.6° | 120.0° |
| N25 | C24 | C23 | 109.8° | 109.4° |
| N25 | C24 | H7 | 109.4° | 109.5° |
| N25 | C24 | H8 | 109.4° | 109.5° |
| C24 | N25 | H25 | 109.5° | 111.0° |
| C24 | N25 | H26 | 109.4° | 111.0° |
| O22 | C21 | C23 | 119.3° | 120.0° |
| C21 | C23 | C24 | 112.2° | 109.5° |
| C21 | C23 | H23 | 108.8° | 109.5° |
| C21 | C23 | H24 | 108.8° | 109.5° |
| C23 | C24 | H7 | 109.4° | 109.4° |
| C23 | C24 | H8 | 109.4° | 109.5° |
| C24 | C23 | H23 | 108.8° | 109.5° |
| C24 | C23 | H24 | 108.8° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H25 | N25 | H26 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.1° | 0.0° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C4 | C5 | C6 | C10 | 178.8° | 180.0° |
| C5 | C4 | C3 | H12 | 179.3° | 180.0° |
| C3 | C2 | C1 | C7 | 179.8° | 180.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.0° |
| C3 | C2 | C7 | N8 | 179.2° | 180.0° |
| C2 | C3 | C4 | H1 | 179.3° | 179.7° |
| C3 | C2 | C1 | H9 | 89.9° | 89.9° |
| C3 | C2 | C1 | H10 | 150.1° | 30.0° |
| C3 | C2 | C1 | H11 | 30.1° | 150.0° |
| C5 | C6 | C7 | C2 | 0.2° | 0.0° |
| C5 | C6 | C7 | C10 | 179.6° | 180.0° |
| C5 | C6 | C7 | N8 | 179.9° | 180.0° |
| C5 | C6 | C10 | C9 | 179.3° | 180.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C10 | H3 | 0.7° | 0.0° |
| C1 | C2 | C7 | C6 | 179.5° | 180.0° |
| C1 | C2 | C7 | N8 | 0.6° | 0.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.1° |
| C1 | C2 | C3 | H12 | 0.9° | 0.0° |
| C2 | C7 | C6 | N8 | 179.9° | 180.0° |
| C2 | C7 | C6 | C10 | 179.4° | 180.0° |
| C2 | C7 | N8 | C9 | 179.8° | 180.0° |
| C7 | C2 | C1 | H9 | 89.9° | 90.1° |
| C7 | C2 | C1 | H10 | 30.1° | 150.0° |
| C7 | C2 | C1 | H11 | 150.1° | 30.0° |
| C7 | C2 | C3 | H12 | 178.9° | 180.0° |
| C2 | C7 | N8 | H13 | 0.2° | 0.1° |
| C7 | C6 | C10 | C9 | 1.2° | 0.0° |
| C6 | C7 | N8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C5 | H2 | 179.3° | 180.0° |
| C7 | C6 | C10 | H3 | 178.8° | 180.0° |
| C6 | C7 | N8 | H13 | 179.7° | 180.0° |
| C10 | C6 | C7 | N8 | 0.5° | 0.0° |
| C6 | C10 | C9 | H3 | 180.0° | 180.0° |
| C6 | C10 | C9 | N8 | 1.4° | 0.0° |
| C6 | C10 | C9 | C11 | 179.1° | 180.0° |
| C10 | C6 | C5 | H2 | 1.2° | 0.0° |
| C7 | N8 | C9 | C10 | 1.1° | 0.0° |
| C7 | N8 | C9 | H13 | 180.0° | 180.0° |
| C7 | N8 | C9 | C11 | 178.8° | 180.0° |
| C10 | C9 | N8 | C11 | 177.7° | 180.0° |
| C10 | C9 | C11 | N13 | 13.2° | 180.0° |
| C10 | C9 | C11 | O12 | 165.5° | 0.0° |
| C10 | C9 | N8 | H13 | 178.9° | 180.0° |
| N8 | C9 | C11 | N13 | 169.5° | 0.1° |
| N8 | C9 | C11 | O12 | 11.8° | 180.0° |
| N8 | C9 | C10 | H3 | 178.6° | 180.0° |
| C9 | C11 | N13 | O12 | 178.7° | 180.0° |
| C9 | C11 | N13 | C14 | 176.8° | 180.0° |
| C11 | C9 | C10 | H3 | 0.9° | 0.0° |
| C11 | C9 | N8 | H13 | 1.2° | 0.0° |
| C9 | C11 | N13 | H14 | 3.2° | 0.0° |
| C11 | N13 | C14 | H14 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 138.6° | 155.0° |
| C11 | N13 | C14 | C19 | 99.5° | 85.0° |
| C11 | N13 | C14 | H15 | 22.7° | 34.9° |
| O12 | C11 | N13 | C14 | 1.9° | 0.0° |
| O12 | C11 | N13 | H14 | 178.1° | 180.0° |
| N13 | C14 | C15 | C19 | 124.2° | 119.9° |
| N13 | C14 | C15 | H15 | 116.7° | 120.0° |
| N13 | C14 | C15 | C16 | 173.3° | 180.0° |
| N13 | C14 | C19 | H15 | 122.7° | 119.9° |
| N13 | C14 | C19 | C18 | 178.5° | 179.9° |
| N13 | C14 | C15 | H4 | 53.3° | 60.0° |
| N13 | C14 | C15 | H5 | 66.9° | 60.0° |
| N13 | C14 | C19 | H20 | 58.8° | 60.1° |
| N13 | C14 | C19 | H21 | 61.9° | 60.0° |
| C14 | C15 | C16 | H4 | 119.9° | 120.0° |
| C14 | C15 | C16 | H5 | 119.9° | 120.0° |
| C15 | C14 | C19 | H15 | 119.1° | 120.1° |
| C14 | C15 | C16 | C17 | 61.3° | 60.0° |
| C15 | C14 | C19 | C18 | 60.2° | 60.1° |
| C14 | C15 | H4 | H5 | 120.3° | 120.1° |
| C15 | C14 | N13 | H14 | 41.4° | 25.0° |
| C14 | C15 | C16 | H16 | 58.3° | 60.0° |
| C14 | C15 | C16 | H17 | 179.0° | 179.9° |
| C15 | C14 | C19 | H20 | 59.4° | 59.9° |
| C15 | C14 | C19 | H21 | 179.9° | 180.0° |
| C16 | C15 | C14 | C19 | 62.6° | 60.0° |
| C15 | C16 | C17 | H16 | 119.6° | 120.0° |
| C15 | C16 | C17 | H17 | 119.7° | 120.1° |
| C15 | C16 | C17 | C18 | 61.9° | 60.0° |
| C15 | C16 | C17 | N20 | 173.4° | 180.0° |
| C16 | C15 | H4 | H5 | 120.2° | 120.0° |
| C15 | C16 | C17 | H6 | 55.4° | 60.0° |
| C16 | C15 | C14 | H15 | 56.5° | 60.0° |
| C15 | C16 | H16 | H17 | 121.1° | 120.0° |
| C14 | C19 | C18 | H20 | 119.7° | 120.0° |
| C14 | C19 | C18 | H21 | 119.7° | 119.9° |
| C14 | C19 | C18 | C17 | 59.0° | 60.0° |
| C19 | C14 | C15 | H4 | 177.5° | 180.0° |
| C19 | C14 | C15 | H5 | 57.3° | 60.0° |
| C19 | C14 | N13 | H14 | 80.5° | 95.0° |
| C14 | C19 | C18 | H18 | 179.0° | 60.0° |
| C14 | C19 | C18 | H19 | 61.0° | 180.0° |
| C14 | C19 | H20 | H21 | 121.0° | 120.0° |
| C16 | C17 | C18 | C19 | 61.9° | 60.0° |
| C16 | C17 | C18 | N20 | 122.6° | 120.0° |
| C16 | C17 | C18 | H6 | 117.4° | 120.0° |
| C16 | C17 | N20 | H6 | 117.6° | 120.0° |
| C16 | C17 | N20 | C21 | 162.5° | 84.9° |
| C17 | C16 | C15 | H4 | 178.8° | 180.0° |
| C17 | C16 | C15 | H5 | 58.6° | 60.0° |
| C17 | C16 | H16 | H17 | 121.0° | 120.0° |
| C16 | C17 | C18 | H18 | 178.1° | 60.0° |
| C16 | C17 | C18 | H19 | 58.1° | 180.0° |
| C16 | C17 | N20 | H22 | 17.6° | 95.0° |
| C19 | C18 | C17 | H18 | 120.0° | 120.0° |
| C19 | C18 | C17 | H19 | 120.0° | 120.0° |
| C19 | C18 | C17 | N20 | 175.5° | 180.0° |
| C19 | C18 | C17 | H6 | 55.5° | 60.0° |
| C18 | C19 | C14 | H15 | 58.9° | 60.0° |
| C19 | C18 | H18 | H19 | 120.0° | 120.0° |
| C18 | C19 | H20 | H21 | 121.0° | 120.0° |
| C18 | C17 | N20 | H6 | 119.5° | 120.0° |
| C18 | C17 | N20 | C21 | 74.6° | 155.0° |
| C18 | C17 | C16 | H16 | 57.7° | 60.0° |
| C18 | C17 | C16 | H17 | 178.4° | 180.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C17 | C18 | C19 | H20 | 60.6° | 60.0° |
| C17 | C18 | C19 | H21 | 178.7° | 180.0° |
| C18 | C17 | N20 | H22 | 105.4° | 25.0° |
| C17 | N20 | C21 | H22 | 180.0° | 179.9° |
| C17 | N20 | C21 | O22 | 1.2° | 0.1° |
| C17 | N20 | C21 | C23 | 179.6° | 180.0° |
| N20 | C17 | C16 | H16 | 66.9° | 60.1° |
| N20 | C17 | C16 | H17 | 53.8° | 59.9° |
| N20 | C17 | C18 | H18 | 55.5° | 60.0° |
| N20 | C17 | C18 | H19 | 64.5° | 60.0° |
| N20 | C21 | O22 | C23 | 179.2° | 179.9° |
| N20 | C21 | C23 | C24 | 59.3° | 180.0° |
| C21 | N20 | C17 | H6 | 44.9° | 35.0° |
| N20 | C21 | C23 | H23 | 179.7° | 59.9° |
| N20 | C21 | C23 | H24 | 61.1° | 60.0° |
| N25 | C24 | C23 | C21 | 39.3° | 180.0° |
| N25 | C24 | C23 | H7 | 120.1° | 119.9° |
| N25 | C24 | C23 | H8 | 120.0° | 120.0° |
| N25 | C24 | H7 | H8 | 119.8° | 120.1° |
| N25 | C24 | C23 | H23 | 81.1° | 60.0° |
| N25 | C24 | C23 | H24 | 159.7° | 60.0° |
| C24 | N25 | H25 | H26 | 120.0° | 124.0° |
| O22 | C21 | C23 | C24 | 121.5° | 0.0° |
| O22 | C21 | N20 | H22 | 178.8° | 180.0° |
| O22 | C21 | C23 | H23 | 1.1° | 120.0° |
| O22 | C21 | C23 | H24 | 118.1° | 120.0° |
| C21 | C23 | C24 | H23 | 120.4° | 120.0° |
| C21 | C23 | C24 | H24 | 120.4° | 120.0° |
| C21 | C23 | C24 | H7 | 80.7° | 60.0° |
| C21 | C23 | C24 | H8 | 159.4° | 60.0° |
| C23 | C21 | N20 | H22 | 0.4° | 0.1° |
| C21 | C23 | H23 | H24 | 118.8° | 120.0° |
| C23 | C24 | H7 | H8 | 119.9° | 120.0° |
| C24 | C23 | H23 | H24 | 118.7° | 120.0° |
| C23 | C24 | N25 | H25 | 180.0° | 180.0° |
| C23 | C24 | N25 | H26 | 60.0° | 56.1° |
| H1 | C4 | C5 | H2 | 0.2° | 0.3° |
| H1 | C4 | C3 | H12 | 0.7° | 0.3° |
| H4 | C15 | C14 | H15 | 63.4° | 60.0° |
| H4 | C15 | C16 | H16 | 61.6° | 60.0° |
| H4 | C15 | C16 | H17 | 59.1° | 60.0° |
| H5 | C15 | C14 | H15 | 176.4° | 180.0° |
| H5 | C15 | C16 | H16 | 178.2° | 180.0° |
| H5 | C15 | C16 | H17 | 61.1° | 60.0° |
| H6 | C17 | C16 | H16 | 175.1° | 180.0° |
| H6 | C17 | C16 | H17 | 64.2° | 60.1° |
| H6 | C17 | C18 | H18 | 64.5° | 180.0° |
| H6 | C17 | C18 | H19 | 175.5° | 60.0° |
| H6 | C17 | N20 | H22 | 135.1° | 145.0° |
| H7 | C24 | C23 | H23 | 158.8° | 180.0° |
| H7 | C24 | C23 | H24 | 39.7° | 60.0° |
| H7 | C24 | N25 | H25 | 59.9° | 60.1° |
| H7 | C24 | N25 | H26 | 60.1° | 176.0° |
| H8 | C24 | C23 | H23 | 38.9° | 60.0° |
| H8 | C24 | C23 | H24 | 80.2° | 180.0° |
| H8 | C24 | N25 | H25 | 59.9° | 60.0° |
| H8 | C24 | N25 | H26 | 179.9° | 63.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H14 | N13 | C14 | H15 | 157.3° | 145.0° |
| H15 | C14 | C19 | H20 | 178.5° | NaN° |
| H15 | C14 | C19 | H21 | 60.8° | 59.9° |
| H18 | C18 | C19 | H20 | 59.3° | 180.0° |
| H18 | C18 | C19 | H21 | 61.3° | 60.0° |
| H19 | C18 | C19 | H20 | 179.3° | 60.0° |
| H19 | C18 | C19 | H21 | 58.7° | 60.0° |
