YI0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | doub | 1.27Å | 1.30Å | Aromatic |
| N1 | S1 | sing | 1.57Å | 1.62Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.44Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.41Å | Aromatic |
| C4 | S1 | sing | 1.77Å | 1.76Å | Aromatic |
| C6 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O33 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | O30 | sing | 1.36Å | 1.34Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | O29 | sing | 1.36Å | 1.36Å | |
| C24 | C25 | sing | 1.38Å | 1.35Å | Aromatic |
| C24 | CL | sing | 1.74Å | 1.81Å | |
| O33 | C34 | sing | 1.43Å | 1.45Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | S1 | 117.0° | 110.0° |
| N1 | N2 | C3 | 110.3° | 119.8° |
| N1 | S1 | C4 | 92.2° | 95.5° |
| N2 | C3 | C4 | 116.2° | 111.6° |
| N2 | C3 | C6 | 121.6° | 124.2° |
| C4 | C3 | C6 | 122.2° | 124.2° |
| C3 | C4 | C7 | 133.0° | 128.5° |
| C3 | C4 | S1 | 104.4° | 103.0° |
| C3 | C6 | C21 | 122.0° | 120.1° |
| C3 | C6 | C25 | 118.1° | 120.1° |
| C7 | C4 | S1 | 122.6° | 128.5° |
| C4 | C7 | C12 | 120.2° | 120.1° |
| C4 | C7 | C16 | 125.2° | 120.1° |
| C21 | C6 | C25 | 119.8° | 119.8° |
| C6 | C21 | C22 | 124.7° | 119.8° |
| C6 | C21 | O30 | 119.9° | 120.1° |
| C6 | C25 | C24 | 114.6° | 120.0° |
| C6 | C25 | H25 | 122.7° | 120.0° |
| C12 | C7 | C16 | 114.4° | 119.8° |
| C7 | C12 | C13 | 125.4° | 119.9° |
| C7 | C12 | H12 | 117.3° | 120.0° |
| C7 | C16 | C15 | 123.0° | 119.9° |
| C7 | C16 | H16 | 118.5° | 120.1° |
| C12 | C13 | C14 | 118.4° | 120.1° |
| C13 | C12 | H12 | 117.3° | 120.0° |
| C12 | C13 | H13 | 120.8° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.2° |
| C13 | C14 | O33 | 126.3° | 119.9° |
| C14 | C13 | H13 | 120.8° | 120.0° |
| C15 | C14 | O33 | 114.3° | 119.9° |
| C14 | C15 | C16 | 119.4° | 120.1° |
| C14 | C15 | H15 | 120.3° | 119.9° |
| C14 | O33 | C34 | 116.3° | 117.0° |
| C15 | C16 | H16 | 118.5° | 120.0° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C22 | C21 | O30 | 115.2° | 120.1° |
| C21 | C22 | C23 | 113.5° | 120.0° |
| C21 | C22 | H22 | 123.3° | 120.0° |
| C21 | O30 | H30 | 109.5° | 113.9° |
| C22 | C23 | C24 | 119.7° | 120.2° |
| C22 | C23 | O29 | 118.7° | 119.9° |
| C23 | C22 | H22 | 123.3° | 120.0° |
| C24 | C23 | O29 | 120.5° | 119.9° |
| C23 | C24 | C25 | 127.1° | 120.2° |
| C23 | C24 | CL | 116.7° | 119.9° |
| C23 | O29 | H29 | 109.5° | 114.0° |
| C25 | C24 | CL | 116.1° | 119.9° |
| C24 | C25 | H25 | 122.7° | 120.1° |
| O33 | C34 | H341 | 109.5° | 109.5° |
| O33 | C34 | H342 | 109.5° | 109.5° |
| O33 | C34 | H343 | 109.5° | 109.4° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H341 | C34 | H343 | 109.5° | 109.4° |
| H342 | C34 | H343 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C3 | C4 | 1.3° | 0.0° |
| N1 | N2 | C3 | C6 | 179.7° | 180.0° |
| N2 | N1 | S1 | C4 | 0.2° | 0.0° |
| S1 | N1 | N2 | C3 | 0.9° | 0.0° |
| N1 | S1 | C4 | C3 | 0.5° | 0.0° |
| N1 | S1 | C4 | C7 | 179.7° | 180.0° |
| N2 | C3 | C4 | C6 | 179.0° | 180.0° |
| N2 | C3 | C4 | C7 | 179.2° | 179.9° |
| N2 | C3 | C4 | S1 | 1.1° | 0.0° |
| N2 | C3 | C6 | C21 | 50.4° | 66.5° |
| N2 | C3 | C6 | C25 | 125.9° | 113.3° |
| C3 | C4 | C7 | S1 | 179.7° | 179.9° |
| C4 | C3 | C6 | C21 | 130.7° | 113.5° |
| C4 | C3 | C6 | C25 | 53.0° | 66.7° |
| C3 | C4 | C7 | C12 | 58.0° | 173.4° |
| C3 | C4 | C7 | C16 | 117.4° | 6.8° |
| C6 | C3 | C4 | C7 | 0.2° | 0.1° |
| C6 | C3 | C4 | S1 | 179.9° | 180.0° |
| C3 | C6 | C21 | C25 | 176.2° | 179.7° |
| C3 | C6 | C21 | C22 | 176.0° | 180.0° |
| C3 | C6 | C21 | O30 | 1.3° | 0.0° |
| C3 | C6 | C25 | C24 | 179.3° | 179.7° |
| C3 | C6 | C25 | H25 | 0.7° | 0.0° |
| C4 | C7 | C12 | C16 | 175.9° | 179.8° |
| C4 | C7 | C12 | C13 | 179.3° | 180.0° |
| C4 | C7 | C16 | C15 | 176.5° | 179.7° |
| C4 | C7 | C12 | H12 | 0.7° | 0.0° |
| C4 | C7 | C16 | H16 | 3.5° | 0.0° |
| S1 | C4 | C7 | C12 | 121.7° | 6.7° |
| S1 | C4 | C7 | C16 | 62.9° | 173.1° |
| C6 | C21 | C22 | O30 | 174.9° | 180.0° |
| C6 | C21 | C22 | C23 | 9.7° | 0.0° |
| C21 | C6 | C25 | C24 | 3.0° | 0.6° |
| C21 | C6 | C25 | H25 | 177.0° | 179.8° |
| C6 | C21 | C22 | H22 | 170.3° | 179.9° |
| C6 | C21 | O30 | H30 | 180.0° | 90.0° |
| C25 | C6 | C21 | C22 | 7.8° | 0.2° |
| C25 | C6 | C21 | O30 | 177.5° | 179.8° |
| C6 | C25 | C24 | C23 | 1.1° | 0.6° |
| C6 | C25 | C24 | H25 | 180.0° | 179.6° |
| C6 | C25 | C24 | CL | 177.3° | 179.7° |
| C7 | C12 | C13 | H12 | 180.0° | 180.0° |
| C7 | C12 | C13 | C14 | 5.6° | 0.1° |
| C12 | C7 | C16 | C15 | 0.9° | 0.6° |
| C12 | C7 | C16 | H16 | 179.2° | 179.8° |
| C7 | C12 | C13 | H13 | 174.4° | 180.0° |
| C16 | C7 | C12 | C13 | 3.4° | 0.2° |
| C7 | C16 | C15 | C14 | 0.7° | 0.6° |
| C7 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C7 | C12 | H12 | 176.6° | 179.8° |
| C7 | C16 | C15 | H15 | 179.3° | 179.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 5.0° | 0.0° |
| C12 | C13 | C14 | O33 | 179.0° | 180.0° |
| C13 | C14 | C15 | O33 | 174.6° | 180.0° |
| C13 | C14 | C15 | C16 | 2.8° | 0.3° |
| C13 | C14 | O33 | C34 | 9.2° | 180.0° |
| C14 | C13 | C12 | H12 | 174.4° | 180.0° |
| C13 | C14 | C15 | H15 | 177.2° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | O33 | C34 | 176.6° | 0.0° |
| C14 | C15 | C16 | H16 | 179.3° | 179.7° |
| C15 | C14 | C13 | H13 | 175.0° | 180.0° |
| O33 | C14 | C15 | C16 | 177.4° | 179.7° |
| O33 | C14 | C13 | H13 | 1.1° | 0.0° |
| O33 | C14 | C15 | H15 | 2.6° | 0.1° |
| C14 | O33 | C34 | H341 | 180.0° | 60.1° |
| C14 | O33 | C34 | H342 | 60.0° | 60.0° |
| C14 | O33 | C34 | H343 | 60.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 7.3° | 0.0° |
| C21 | C22 | C23 | O29 | 175.3° | 180.0° |
| C22 | C21 | O30 | H30 | 4.8° | 90.0° |
| O30 | C21 | C22 | C23 | 175.4° | 179.9° |
| O30 | C21 | C22 | H22 | 4.6° | 0.1° |
| C22 | C23 | C24 | O29 | 167.8° | 180.0° |
| C22 | C23 | C24 | C25 | 3.7° | 0.4° |
| C22 | C23 | C24 | CL | 179.8° | 180.0° |
| C22 | C23 | O29 | H29 | 180.0° | 90.0° |
| C23 | C24 | C25 | CL | 176.1° | 179.6° |
| C23 | C24 | C25 | H25 | 178.9° | 179.7° |
| C24 | C23 | C22 | H22 | 172.7° | 180.0° |
| C24 | C23 | O29 | H29 | 12.1° | 90.1° |
| O29 | C23 | C24 | C25 | 171.5° | 179.7° |
| O29 | C23 | C24 | CL | 12.4° | 0.0° |
| O29 | C23 | C22 | H22 | 4.7° | 0.0° |
| CL | C24 | C25 | H25 | 2.7° | 0.1° |
| O33 | C34 | H341 | H342 | 120.0° | 120.1° |
| O33 | C34 | H341 | H343 | 120.0° | 119.9° |
| O33 | C34 | H342 | H343 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 5.6° | 0.0° |
| H16 | C16 | C15 | H15 | 0.7° | 0.0° |
| H341 | C34 | H342 | H343 | 120.0° | 119.9° |
