Y6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | S17 | sing | 1.76Å | 1.63Å | Aromatic |
| C18 | C19 | doub | 1.33Å | 1.44Å | Aromatic |
| S17 | C16 | sing | 1.76Å | 1.62Å | Aromatic |
| C19 | C15 | sing | 1.38Å | 1.53Å | Aromatic |
| C16 | C15 | doub | 1.33Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | N13 | sing | 1.46Å | 1.48Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| N13 | C20 | sing | 1.40Å | 1.48Å | |
| N13 | C02 | sing | 1.35Å | 1.48Å | |
| C20 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| O29 | C25 | doub | 1.21Å | 1.19Å | |
| C23 | N24 | sing | 1.40Å | 1.46Å | |
| C23 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | N24 | sing | 1.35Å | 1.46Å | |
| C25 | C26 | sing | 1.51Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | C03 | sing | 1.51Å | 1.56Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.46Å | 1.47Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| N12 | N04 | sing | 1.40Å | 1.34Å | Aromatic |
| N12 | N11 | doub | 1.29Å | 1.35Å | Aromatic |
| N04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.38Å | Aromatic |
| C05 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C06 | C07 | doub | 1.37Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å | |
| N24 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S17 | C18 | C19 | 111.6° | 109.6° |
| C18 | S17 | C16 | 98.9° | 91.0° |
| S17 | C18 | H2 | 124.2° | 125.2° |
| C18 | C19 | C15 | 108.5° | 114.9° |
| C18 | C19 | H1 | 125.7° | 122.5° |
| C19 | C18 | H2 | 124.2° | 125.2° |
| S17 | C16 | C15 | 111.5° | 109.6° |
| S17 | C16 | H3 | 124.3° | 125.2° |
| C19 | C15 | C16 | 109.5° | 115.0° |
| C19 | C15 | C14 | 126.8° | 122.5° |
| C15 | C19 | H1 | 125.7° | 122.6° |
| C16 | C15 | C14 | 123.7° | 122.5° |
| C15 | C16 | H3 | 124.2° | 125.2° |
| C15 | C14 | N13 | 105.4° | 109.4° |
| C15 | C14 | H10 | 110.5° | 109.4° |
| C15 | C14 | H11 | 110.5° | 109.5° |
| C14 | N13 | C20 | 120.3° | 120.1° |
| C14 | N13 | C02 | 121.2° | 119.9° |
| N13 | C14 | H10 | 110.5° | 109.4° |
| N13 | C14 | H11 | 110.5° | 109.6° |
| C22 | C21 | C20 | 120.9° | 120.0° |
| C21 | C22 | C23 | 118.6° | 120.0° |
| C22 | C21 | H12 | 119.6° | 120.0° |
| C21 | C22 | H13 | 120.7° | 120.0° |
| C21 | C20 | N13 | 120.6° | 119.9° |
| C21 | C20 | C31 | 120.3° | 120.0° |
| C20 | C21 | H12 | 119.5° | 120.0° |
| C22 | C23 | N24 | 119.2° | 120.0° |
| C22 | C23 | C30 | 120.7° | 120.0° |
| C23 | C22 | H13 | 120.7° | 120.0° |
| C20 | N13 | C02 | 118.5° | 120.0° |
| N13 | C20 | C31 | 119.1° | 120.1° |
| N13 | C02 | O01 | 119.9° | 120.0° |
| N13 | C02 | C03 | 118.7° | 120.0° |
| C20 | C31 | C30 | 119.0° | 120.0° |
| C20 | C31 | H20 | 120.5° | 119.9° |
| O29 | C25 | N24 | 120.8° | 119.9° |
| O29 | C25 | C26 | 121.3° | 120.0° |
| N24 | C23 | C30 | 120.1° | 120.0° |
| C23 | N24 | C25 | 121.3° | 120.1° |
| C23 | N24 | H21 | 119.4° | 119.9° |
| C23 | C30 | C31 | 120.5° | 120.0° |
| C23 | C30 | H19 | 119.8° | 120.0° |
| N24 | C25 | C26 | 117.9° | 120.0° |
| C25 | N24 | H21 | 119.4° | 120.0° |
| C25 | C26 | C28 | 116.4° | 117.5° |
| C25 | C26 | C27 | 112.9° | 117.5° |
| C25 | C26 | H14 | 118.1° | 115.5° |
| O01 | C02 | C03 | 121.4° | 120.0° |
| C02 | C03 | N04 | 111.9° | 109.4° |
| C02 | C03 | H4 | 108.9° | 109.5° |
| C02 | C03 | H5 | 108.9° | 109.5° |
| C28 | C26 | C27 | 60.0° | 60.0° |
| C26 | C28 | C27 | 59.9° | 60.0° |
| C28 | C26 | H14 | 118.2° | 117.5° |
| C26 | C28 | H17 | 120.0° | 117.5° |
| C26 | C28 | H18 | 120.0° | 117.5° |
| C26 | C27 | C28 | 60.1° | 60.0° |
| C27 | C26 | H14 | 118.2° | 117.5° |
| C26 | C27 | H15 | 120.0° | 117.5° |
| C26 | C27 | H16 | 120.0° | 117.6° |
| C31 | C30 | H19 | 119.7° | 120.1° |
| C30 | C31 | H20 | 120.5° | 120.0° |
| C03 | N04 | N12 | 125.7° | 126.8° |
| C03 | N04 | C05 | 125.5° | 126.8° |
| N04 | C03 | H4 | 108.9° | 109.5° |
| N04 | C03 | H5 | 108.9° | 109.5° |
| C28 | C27 | H15 | 120.0° | 117.5° |
| C28 | C27 | H16 | 120.0° | 117.5° |
| C27 | C28 | H17 | 120.0° | 117.5° |
| C27 | C28 | H18 | 120.0° | 117.5° |
| N04 | N12 | N11 | 109.2° | 109.4° |
| N12 | N04 | C05 | 108.8° | 106.5° |
| N12 | N11 | C10 | 108.7° | 110.3° |
| N04 | C05 | C10 | 107.1° | 106.1° |
| N04 | C05 | C06 | 133.0° | 134.0° |
| N11 | C10 | C05 | 106.3° | 107.7° |
| N11 | C10 | C09 | 133.8° | 133.1° |
| C10 | C05 | C06 | 119.9° | 119.9° |
| C05 | C10 | C09 | 119.9° | 119.2° |
| C05 | C06 | C07 | 120.2° | 119.8° |
| C05 | C06 | H6 | 119.9° | 120.1° |
| C10 | C09 | C08 | 120.0° | 119.8° |
| C10 | C09 | H9 | 120.0° | 120.1° |
| C06 | C07 | C08 | 119.7° | 120.6° |
| C07 | C06 | H6 | 119.9° | 120.1° |
| C06 | C07 | H7 | 120.1° | 119.7° |
| C07 | C08 | C09 | 120.4° | 120.8° |
| C08 | C07 | H7 | 120.1° | 119.7° |
| C07 | C08 | H8 | 119.8° | 119.6° |
| C09 | C08 | H8 | 119.8° | 119.6° |
| C08 | C09 | H9 | 120.0° | 120.1° |
| H4 | C03 | H5 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 115.5° |
| H17 | C28 | H18 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S17 | C18 | C19 | H2 | 180.0° | 179.8° |
| S17 | C18 | C19 | C15 | 0.2° | 0.0° |
| C18 | S17 | C16 | C15 | 0.8° | 0.3° |
| S17 | C18 | C19 | H1 | 179.8° | 179.9° |
| C18 | S17 | C16 | H3 | 179.2° | 179.8° |
| C19 | C18 | S17 | C16 | 0.6° | 0.2° |
| C18 | C19 | C15 | H1 | 180.0° | 180.0° |
| C18 | C19 | C15 | C16 | 0.4° | 0.2° |
| C18 | C19 | C15 | C14 | 179.5° | 180.0° |
| S17 | C16 | C15 | C19 | 0.8° | 0.4° |
| S17 | C16 | C15 | H3 | 180.0° | 179.9° |
| S17 | C16 | C15 | C14 | 180.0° | 179.9° |
| C16 | S17 | C18 | H2 | 179.4° | 180.0° |
| C19 | C15 | C16 | C14 | 179.2° | 179.7° |
| C19 | C15 | C14 | N13 | 162.2° | 84.9° |
| C15 | C19 | C18 | H2 | 179.8° | 179.8° |
| C19 | C15 | C16 | H3 | 179.2° | 179.8° |
| C19 | C15 | C14 | H10 | 78.4° | 35.1° |
| C19 | C15 | C14 | H11 | 42.8° | 155.1° |
| C16 | C15 | C14 | N13 | 16.8° | 95.4° |
| C16 | C15 | C19 | H1 | 179.6° | 179.8° |
| C16 | C15 | C14 | H10 | 102.5° | 144.7° |
| C16 | C15 | C14 | H11 | 136.2° | 24.7° |
| C15 | C14 | N13 | H10 | 119.4° | 119.9° |
| C15 | C14 | N13 | H11 | 119.3° | 120.0° |
| C15 | C14 | N13 | C20 | 90.6° | 85.2° |
| C15 | C14 | N13 | C02 | 88.5° | 94.9° |
| C14 | C15 | C19 | H1 | 0.5° | 0.1° |
| C14 | C15 | C16 | H3 | 0.0° | 0.0° |
| C15 | C14 | H10 | H11 | 121.9° | 120.0° |
| C14 | N13 | C20 | C21 | 97.3° | 6.8° |
| C14 | N13 | C20 | C02 | 179.1° | 179.9° |
| C14 | N13 | C20 | C31 | 83.2° | 172.9° |
| C14 | N13 | C02 | O01 | 1.2° | 175.3° |
| C14 | N13 | C02 | C03 | 179.5° | 4.7° |
| N13 | C14 | H10 | H11 | 121.9° | 120.1° |
| C22 | C21 | C20 | H12 | 180.0° | 179.9° |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | N13 | 180.0° | 180.0° |
| C22 | C21 | C20 | C31 | 0.5° | 0.2° |
| C21 | C22 | C23 | N24 | 179.0° | 180.0° |
| C21 | C22 | C23 | C30 | 0.1° | 0.2° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | N13 | C31 | 179.5° | 179.7° |
| C21 | C20 | N13 | C02 | 81.8° | 173.1° |
| C21 | C20 | C31 | C30 | 0.2° | 0.3° |
| C20 | C21 | C22 | H13 | 179.5° | 180.0° |
| C21 | C20 | C31 | H20 | 179.8° | 179.7° |
| C22 | C23 | N24 | C30 | 179.1° | 179.8° |
| C22 | C23 | N24 | C25 | 130.5° | 35.8° |
| C22 | C23 | C30 | C31 | 0.2° | 0.2° |
| C23 | C22 | C21 | H12 | 179.6° | 180.0° |
| C22 | C23 | C30 | H19 | 179.8° | 179.7° |
| C22 | C23 | N24 | H21 | 49.5° | 144.2° |
| C20 | N13 | C02 | O01 | 179.7° | 4.7° |
| C20 | N13 | C02 | C03 | 0.4° | 175.3° |
| N13 | C20 | C31 | C30 | 179.7° | 180.0° |
| C20 | N13 | C14 | H10 | 28.8° | 34.7° |
| C20 | N13 | C14 | H11 | 150.1° | 154.8° |
| N13 | C20 | C21 | H12 | 0.1° | 0.0° |
| N13 | C20 | C31 | H20 | 0.3° | 0.0° |
| C02 | N13 | C20 | C31 | 97.6° | 7.1° |
| N13 | C02 | O01 | C03 | 179.3° | 180.0° |
| N13 | C02 | C03 | N04 | 168.7° | 175.3° |
| N13 | C02 | C03 | H4 | 70.9° | 55.3° |
| N13 | C02 | C03 | H5 | 48.3° | 64.7° |
| C02 | N13 | C14 | H10 | 152.1° | 145.2° |
| C02 | N13 | C14 | H11 | 30.9° | 25.2° |
| C20 | C31 | C30 | C23 | 0.2° | 0.1° |
| C20 | C31 | C30 | H20 | 180.0° | 180.0° |
| C31 | C20 | C21 | H12 | 179.5° | 179.7° |
| C20 | C31 | C30 | H19 | 179.8° | 180.0° |
| O29 | C25 | N24 | C23 | 0.8° | 4.6° |
| O29 | C25 | N24 | C26 | 179.9° | 180.0° |
| O29 | C25 | C26 | C28 | 65.3° | 0.0° |
| O29 | C25 | C26 | C27 | 131.9° | 68.6° |
| O29 | C25 | C26 | H14 | 84.2° | 145.6° |
| O29 | C25 | N24 | H21 | 179.2° | 175.4° |
| C23 | N24 | C25 | H21 | 180.0° | 180.0° |
| C23 | N24 | C25 | C26 | 179.3° | 175.3° |
| N24 | C23 | C30 | C31 | 179.3° | 180.0° |
| N24 | C23 | C22 | H13 | 1.0° | 0.0° |
| N24 | C23 | C30 | H19 | 0.6° | 0.1° |
| C30 | C23 | N24 | C25 | 50.4° | 144.4° |
| C23 | C30 | C31 | H19 | 180.0° | 179.9° |
| C30 | C23 | C22 | H13 | 179.9° | 179.8° |
| C23 | C30 | C31 | H20 | 179.8° | 179.9° |
| C30 | C23 | N24 | H21 | 129.6° | 35.6° |
| N24 | C25 | C26 | C28 | 114.9° | 180.0° |
| N24 | C25 | C26 | C27 | 48.2° | 111.4° |
| N24 | C25 | C26 | H14 | 95.7° | 34.4° |
| C25 | C26 | C28 | C27 | 102.5° | 107.5° |
| C25 | C26 | C28 | H14 | 149.4° | 144.9° |
| C25 | C26 | C27 | H14 | 143.8° | 145.1° |
| C25 | C26 | C27 | H15 | 1.3° | 0.0° |
| C25 | C26 | C27 | H16 | 142.3° | 145.0° |
| C25 | C26 | C28 | H17 | 148.1° | 145.0° |
| C25 | C26 | C28 | H18 | 7.0° | 0.0° |
| C26 | C25 | N24 | H21 | 0.7° | 4.7° |
| O01 | C02 | C03 | N04 | 10.6° | 4.7° |
| O01 | C02 | C03 | H4 | 109.7° | 124.7° |
| O01 | C02 | C03 | H5 | 131.0° | 115.3° |
| C02 | C03 | N04 | H4 | 120.4° | 120.0° |
| C02 | C03 | N04 | H5 | 120.4° | 120.0° |
| C02 | C03 | N04 | N12 | 91.3° | 90.2° |
| C02 | C03 | N04 | C05 | 88.3° | 90.0° |
| C02 | C03 | H4 | H5 | 118.9° | 120.0° |
| C28 | C26 | C27 | H14 | 108.0° | 107.5° |
| C26 | C28 | C27 | H17 | 109.5° | 107.5° |
| C26 | C28 | C27 | H18 | 109.4° | 107.5° |
| C28 | C26 | C27 | H15 | 109.5° | 107.5° |
| C28 | C26 | C27 | H16 | 109.5° | 107.5° |
| C26 | C28 | H17 | H18 | 144.8° | 145.7° |
| C26 | C27 | H15 | H16 | 144.7° | 145.7° |
| C03 | N04 | N12 | C05 | 179.6° | 179.8° |
| C03 | N04 | N12 | N11 | 179.9° | 179.8° |
| C03 | N04 | C05 | C10 | 179.7° | 179.9° |
| C03 | N04 | C05 | C06 | 0.2° | 0.1° |
| N04 | C03 | H4 | H5 | 118.9° | 120.0° |
| C28 | C27 | H15 | H16 | 144.7° | 145.7° |
| C27 | C28 | H17 | H18 | 144.8° | 145.7° |
| N04 | N12 | N11 | C10 | 0.3° | 0.2° |
| N12 | N04 | C05 | C10 | 0.1° | 0.1° |
| N12 | N04 | C05 | C06 | 179.5° | 179.9° |
| N12 | N04 | C03 | H4 | 29.1° | 149.8° |
| N12 | N04 | C03 | H5 | 148.3° | 29.8° |
| N11 | N12 | N04 | C05 | 0.2° | 0.0° |
| N12 | N11 | C10 | C05 | 0.2° | 0.3° |
| N12 | N11 | C10 | C09 | 179.8° | 180.0° |
| N04 | C05 | C10 | N11 | 0.0° | 0.2° |
| N04 | C05 | C10 | C06 | 179.6° | 180.0° |
| N04 | C05 | C10 | C09 | 180.0° | 180.0° |
| N04 | C05 | C06 | C07 | 179.5° | 180.0° |
| C05 | N04 | C03 | H4 | 151.3° | 29.9° |
| C05 | N04 | C03 | H5 | 32.1° | 150.0° |
| N04 | C05 | C06 | H6 | 0.5° | 0.0° |
| N11 | C10 | C05 | C09 | 180.0° | 179.8° |
| N11 | C10 | C05 | C06 | 179.7° | 179.8° |
| N11 | C10 | C09 | C08 | 179.8° | 179.7° |
| N11 | C10 | C09 | H9 | 0.2° | 0.1° |
| C10 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C10 | C09 | C08 | 0.2° | 0.1° |
| C10 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C10 | C09 | H9 | 179.8° | 179.7° |
| C06 | C05 | C10 | C09 | 0.3° | 0.0° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C05 | C06 | C07 | H7 | 179.6° | 180.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.1° |
| C10 | C09 | C08 | H9 | 180.0° | 179.6° |
| C10 | C09 | C08 | H8 | 179.8° | 179.9° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.6° | 0.1° |
| C06 | C07 | C08 | H8 | 179.4° | 179.9° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | H6 | 179.6° | 180.0° |
| C07 | C08 | C09 | H9 | 179.7° | 179.7° |
| C09 | C08 | C07 | H7 | 179.4° | 180.0° |
| H1 | C19 | C18 | H2 | 0.2° | 0.2° |
| H6 | C06 | C07 | H7 | 0.4° | 0.0° |
| H7 | C07 | C08 | H8 | 0.5° | 0.1° |
| H8 | C08 | C09 | H9 | 0.2° | 0.5° |
| H12 | C21 | C22 | H13 | 0.4° | 0.0° |
| H14 | C26 | C27 | H15 | 142.5° | 145.1° |
| H14 | C26 | C27 | H16 | 1.5° | 0.1° |
| H14 | C26 | C28 | H17 | 1.3° | 0.1° |
| H14 | C26 | C28 | H18 | 142.4° | 145.0° |
| H15 | C27 | C28 | H17 | 141.1° | 145.0° |
| H15 | C27 | C28 | H18 | 0.0° | 0.0° |
| H16 | C27 | C28 | H17 | 0.1° | 0.1° |
| H16 | C27 | C28 | H18 | 141.0° | 145.0° |
| H19 | C30 | C31 | H20 | 0.2° | 0.0° |
