YLO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | O08 | sing | 1.36Å | 1.40Å | |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| O08 | C09 | sing | 1.43Å | 1.39Å | |
| C09 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| N11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N11 | C19 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.39Å | Aromatic |
| N18 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | S20 | sing | 1.76Å | 1.70Å | |
| S20 | C21 | sing | 1.81Å | 1.77Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | O23 | sing | 1.43Å | 1.39Å | |
| O23 | C24 | sing | 1.36Å | 1.38Å | |
| C24 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.7° | 119.9° |
| C01 | C02 | C07 | 121.4° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C03 | C02 | C07 | 116.9° | 120.1° |
| C02 | C03 | C04 | 124.2° | 120.1° |
| C02 | C03 | H03 | 117.9° | 120.0° |
| C02 | C07 | C06 | 118.9° | 120.1° |
| C02 | C07 | H07 | 120.6° | 120.0° |
| C03 | C04 | C05 | 119.5° | 119.9° |
| C04 | C03 | H03 | 117.9° | 120.0° |
| C03 | C04 | H04 | 120.2° | 120.0° |
| C04 | C05 | C06 | 116.7° | 119.9° |
| C04 | C05 | O08 | 120.0° | 120.1° |
| C05 | C04 | H04 | 120.3° | 120.1° |
| C06 | C05 | O08 | 123.3° | 120.0° |
| C05 | C06 | C07 | 123.7° | 119.9° |
| C05 | C06 | H06 | 118.2° | 120.0° |
| C05 | O08 | C09 | 120.0° | 117.0° |
| C06 | C07 | H07 | 120.6° | 120.0° |
| C07 | C06 | H06 | 118.1° | 120.1° |
| O08 | C09 | C10 | 111.6° | 109.5° |
| O08 | C09 | H091 | 108.9° | 109.4° |
| O08 | C09 | H092 | 108.9° | 109.5° |
| C09 | C10 | N11 | 127.9° | 109.5° |
| C10 | C09 | H091 | 108.9° | 109.5° |
| C10 | C09 | H092 | 108.9° | 109.5° |
| C09 | C10 | H101 | 104.7° | 109.5° |
| C09 | C10 | H102 | 104.7° | 109.5° |
| C10 | N11 | C12 | 124.6° | 126.3° |
| C10 | N11 | C19 | 127.9° | 126.4° |
| N11 | C10 | H101 | 104.7° | 109.5° |
| N11 | C10 | H102 | 104.7° | 109.4° |
| C12 | N11 | C19 | 107.4° | 107.2° |
| N11 | C12 | C13 | 133.9° | 133.9° |
| N11 | C12 | C17 | 107.6° | 106.1° |
| N11 | C19 | N18 | 109.3° | 109.9° |
| N11 | C19 | S20 | 128.4° | 125.0° |
| C13 | C12 | C17 | 118.5° | 120.0° |
| C12 | C13 | C14 | 122.9° | 119.9° |
| C12 | C13 | H13 | 118.6° | 120.1° |
| C12 | C17 | C16 | 118.9° | 119.5° |
| C12 | C17 | N18 | 108.0° | 107.2° |
| C13 | C14 | C15 | 119.4° | 120.4° |
| C14 | C13 | H13 | 118.5° | 120.0° |
| C13 | C14 | H14 | 120.3° | 119.8° |
| C14 | C15 | C16 | 118.0° | 120.5° |
| C15 | C14 | H14 | 120.3° | 119.8° |
| C14 | C15 | H15 | 121.0° | 119.7° |
| C15 | C16 | C17 | 122.3° | 119.8° |
| C16 | C15 | H15 | 121.0° | 119.7° |
| C15 | C16 | H16 | 118.9° | 120.1° |
| C16 | C17 | N18 | 133.1° | 133.4° |
| C17 | C16 | H16 | 118.9° | 120.1° |
| C17 | N18 | C19 | 107.6° | 109.6° |
| N18 | C19 | S20 | 122.2° | 125.0° |
| C19 | S20 | C21 | 116.3° | 100.0° |
| S20 | C21 | C22 | 111.4° | 109.5° |
| S20 | C21 | H211 | 109.0° | 109.5° |
| S20 | C21 | H212 | 109.0° | 109.4° |
| C21 | C22 | O23 | 118.5° | 109.5° |
| C22 | C21 | H211 | 109.0° | 109.5° |
| C22 | C21 | H212 | 109.0° | 109.5° |
| C21 | C22 | H221 | 107.2° | 109.5° |
| C21 | C22 | H222 | 107.2° | 109.5° |
| C22 | O23 | C24 | 121.2° | 117.0° |
| O23 | C22 | H221 | 107.2° | 109.4° |
| O23 | C22 | H222 | 107.2° | 109.5° |
| O23 | C24 | C25 | 121.7° | 120.0° |
| O23 | C24 | C29 | 119.7° | 120.1° |
| C25 | C24 | C29 | 118.6° | 119.9° |
| C24 | C25 | C26 | 121.1° | 119.9° |
| C24 | C25 | H25 | 119.5° | 120.1° |
| C24 | C29 | C28 | 120.6° | 120.0° |
| C24 | C29 | H29 | 119.7° | 120.0° |
| C25 | C26 | C27 | 119.6° | 120.0° |
| C26 | C25 | H25 | 119.5° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C26 | C27 | C28 | 119.6° | 120.1° |
| C27 | C26 | H26 | 120.2° | 120.0° |
| C26 | C27 | H27 | 120.2° | 120.0° |
| C27 | C28 | C29 | 120.6° | 120.1° |
| C28 | C27 | H27 | 120.2° | 119.9° |
| C27 | C28 | H28 | 119.7° | 119.9° |
| C28 | C29 | H29 | 119.7° | 120.0° |
| C29 | C28 | H28 | 119.7° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 178.6° | 179.8° |
| C01 | C02 | C03 | C04 | 179.3° | 180.0° |
| C01 | C02 | C07 | C06 | 178.5° | 179.7° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 0.7° | 0.0° |
| C01 | C02 | C07 | H07 | 1.5° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.5° | 0.1° |
| C03 | C02 | C07 | C06 | 0.1° | 0.6° |
| C03 | C02 | C01 | H011 | 89.2° | 90.0° |
| C03 | C02 | C01 | H012 | 150.7° | 150.0° |
| C03 | C02 | C01 | H013 | 30.7° | 30.1° |
| C03 | C02 | C07 | H07 | 179.9° | 179.7° |
| C02 | C03 | C04 | H04 | 178.5° | 179.9° |
| C07 | C02 | C03 | C04 | 0.7° | 0.3° |
| C02 | C07 | C06 | C05 | 0.0° | 0.6° |
| C02 | C07 | C06 | H07 | 180.0° | 179.7° |
| C07 | C02 | C01 | H011 | 89.3° | 90.3° |
| C07 | C02 | C01 | H012 | 30.7° | 29.7° |
| C07 | C02 | C01 | H013 | 150.7° | 149.7° |
| C07 | C02 | C03 | H03 | 179.4° | 179.7° |
| C02 | C07 | C06 | H06 | 180.0° | 179.7° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.5° | 0.1° |
| C03 | C04 | C05 | O08 | 179.2° | 180.0° |
| C04 | C05 | C06 | O08 | 179.3° | 180.0° |
| C04 | C05 | C06 | C07 | 0.9° | 0.2° |
| C04 | C05 | O08 | C09 | 179.3° | 180.0° |
| C05 | C04 | C03 | H03 | 178.5° | 179.9° |
| C04 | C05 | C06 | H06 | 179.1° | 180.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.7° |
| C06 | C05 | O08 | C09 | 0.1° | 0.0° |
| C05 | C06 | C07 | H07 | 180.0° | 179.7° |
| C06 | C05 | C04 | H04 | 178.4° | 180.0° |
| O08 | C05 | C06 | C07 | 179.8° | 179.7° |
| C05 | O08 | C09 | C10 | 103.5° | 180.0° |
| O08 | C05 | C04 | H04 | 0.9° | 0.1° |
| O08 | C05 | C06 | H06 | 0.1° | 0.0° |
| C05 | O08 | C09 | H091 | 16.8° | 60.0° |
| C05 | O08 | C09 | H092 | 136.2° | 59.9° |
| O08 | C09 | C10 | H091 | 120.3° | 120.0° |
| O08 | C09 | C10 | H092 | 120.3° | 120.0° |
| O08 | C09 | C10 | N11 | 155.7° | 180.0° |
| O08 | C09 | H091 | H092 | 119.0° | 119.9° |
| O08 | C09 | C10 | H101 | 81.8° | 60.0° |
| O08 | C09 | C10 | H102 | 33.3° | 60.0° |
| C09 | C10 | N11 | H101 | 122.4° | 120.0° |
| C09 | C10 | N11 | H102 | 122.4° | 120.0° |
| C09 | C10 | N11 | C12 | 136.7° | 90.0° |
| C09 | C10 | N11 | C19 | 47.1° | 90.3° |
| C10 | C09 | H091 | H092 | 119.0° | 120.0° |
| C09 | C10 | H101 | H102 | 111.8° | 120.0° |
| C10 | N11 | C12 | C19 | 176.9° | 179.8° |
| C10 | N11 | C12 | C13 | 2.3° | 0.0° |
| C10 | N11 | C12 | C17 | 177.3° | 180.0° |
| C10 | N11 | C19 | N18 | 177.0° | 179.9° |
| C10 | N11 | C19 | S20 | 2.1° | 0.1° |
| N11 | C10 | C09 | H091 | 35.4° | 60.0° |
| N11 | C10 | C09 | H092 | 83.9° | 60.0° |
| N11 | C10 | H101 | H102 | 111.8° | 119.9° |
| N11 | C12 | C13 | C17 | 179.5° | 180.0° |
| N11 | C12 | C13 | C14 | 179.9° | 180.0° |
| N11 | C12 | C17 | C16 | 179.8° | 180.0° |
| N11 | C12 | C17 | N18 | 0.4° | 0.0° |
| C12 | N11 | C19 | N18 | 0.3° | 0.4° |
| C12 | N11 | C19 | S20 | 178.8° | 179.7° |
| C12 | N11 | C10 | H101 | 100.9° | 30.0° |
| C12 | N11 | C10 | H102 | 14.3° | 150.0° |
| N11 | C12 | C13 | H13 | 0.1° | 0.0° |
| C19 | N11 | C12 | C13 | 179.1° | 179.8° |
| C19 | N11 | C12 | C17 | 0.5° | 0.2° |
| N11 | C19 | N18 | C17 | 0.1° | 0.4° |
| N11 | C19 | N18 | S20 | 179.2° | 179.9° |
| N11 | C19 | S20 | C21 | 115.5° | 180.0° |
| C19 | N11 | C10 | H101 | 75.3° | 149.7° |
| C19 | N11 | C10 | H102 | 169.5° | 29.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.0° |
| C13 | C12 | C17 | N18 | 179.2° | 180.0° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C17 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C17 | C16 | C15 | 0.1° | 0.1° |
| C12 | C17 | C16 | N18 | 179.7° | 180.0° |
| C12 | C17 | N18 | C19 | 0.2° | 0.2° |
| C17 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C17 | C16 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | H15 | 179.2° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 179.6° | 179.9° |
| C16 | C15 | C14 | H14 | 179.2° | 179.9° |
| C16 | C17 | N18 | C19 | 179.9° | 179.8° |
| C17 | C16 | C15 | H15 | 179.4° | 180.0° |
| C17 | N18 | C19 | S20 | 179.2° | 179.7° |
| N18 | C17 | C16 | H16 | 0.3° | 0.0° |
| N18 | C19 | S20 | C21 | 65.4° | 0.1° |
| C19 | S20 | C21 | C22 | 147.7° | 180.0° |
| C19 | S20 | C21 | H211 | 27.4° | 59.9° |
| C19 | S20 | C21 | H212 | 92.0° | 60.0° |
| S20 | C21 | C22 | H211 | 120.3° | 120.0° |
| S20 | C21 | C22 | H212 | 120.3° | 119.9° |
| S20 | C21 | C22 | O23 | 116.9° | 180.0° |
| S20 | C21 | H211 | H212 | 119.1° | 119.9° |
| S20 | C21 | C22 | H221 | 4.4° | 60.0° |
| S20 | C21 | C22 | H222 | 121.8° | 60.0° |
| C21 | C22 | O23 | H221 | 121.3° | 120.0° |
| C21 | C22 | O23 | H222 | 121.3° | 120.0° |
| C21 | C22 | O23 | C24 | 85.6° | 180.0° |
| C22 | C21 | H211 | H212 | 119.1° | 120.1° |
| C21 | C22 | H221 | H222 | 115.9° | 120.0° |
| C22 | O23 | C24 | C25 | 60.5° | 180.0° |
| C22 | O23 | C24 | C29 | 121.3° | 0.3° |
| O23 | C22 | C21 | H211 | 122.8° | 60.0° |
| O23 | C22 | C21 | H212 | 3.4° | 60.0° |
| O23 | C22 | H221 | H222 | 115.9° | 120.0° |
| O23 | C24 | C25 | C29 | 178.2° | 179.7° |
| O23 | C24 | C25 | C26 | 179.2° | 180.0° |
| O23 | C24 | C29 | C28 | 179.7° | 179.7° |
| C24 | O23 | C22 | H221 | 35.7° | 60.0° |
| C24 | O23 | C22 | H222 | 153.1° | 60.0° |
| O23 | C24 | C25 | H25 | 0.8° | 0.1° |
| O23 | C24 | C29 | H29 | 0.3° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.6° | 0.0° |
| C25 | C24 | C29 | C28 | 1.4° | 0.6° |
| C25 | C24 | C29 | H29 | 178.6° | 179.7° |
| C24 | C25 | C26 | H26 | 179.4° | 180.0° |
| C29 | C24 | C25 | C26 | 1.0° | 0.3° |
| C24 | C29 | C28 | C27 | 1.5° | 0.6° |
| C24 | C29 | C28 | H29 | 180.0° | 179.7° |
| C29 | C24 | C25 | H25 | 179.0° | 179.8° |
| C24 | C29 | C28 | H28 | 178.5° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.7° | 0.1° |
| C25 | C26 | C27 | H27 | 179.3° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 1.1° | 0.4° |
| C27 | C26 | C25 | H25 | 179.4° | 180.0° |
| C26 | C27 | C28 | H28 | 178.8° | 179.9° |
| C27 | C28 | C29 | H28 | 180.0° | 179.7° |
| C27 | C28 | C29 | H29 | 178.5° | 179.6° |
| C28 | C27 | C26 | H26 | 179.3° | 179.9° |
| C29 | C28 | C27 | H27 | 178.8° | 179.8° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H03 | C03 | C04 | H04 | 1.5° | 0.1° |
| H07 | C07 | C06 | H06 | 0.0° | 0.0° |
| H091 | C09 | C10 | H101 | 157.8° | 180.0° |
| H091 | C09 | C10 | H102 | 87.0° | 60.0° |
| H092 | C09 | C10 | H101 | 38.5° | 60.0° |
| H092 | C09 | C10 | H102 | 153.6° | 180.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.0° |
| H14 | C14 | C15 | H15 | 0.8° | 0.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.1° |
| H211 | C21 | C22 | H221 | 116.0° | 180.0° |
| H211 | C21 | C22 | H222 | 1.5° | 60.0° |
| H212 | C21 | C22 | H221 | 124.6° | 59.9° |
| H212 | C21 | C22 | H222 | 117.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.6° | 0.0° |
| H29 | C29 | C28 | H28 | 1.5° | 0.0° |
| H26 | C26 | C27 | H27 | 0.7° | 0.1° |
| H27 | C27 | C28 | H28 | 1.2° | 0.1° |






