YFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C27 | sing | 1.51Å | 1.53Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | C13 | doub | 1.21Å | 1.20Å | |
| C29 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| O20 | C11 | sing | 1.35Å | 1.20Å | |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.47Å | 1.53Å | |
| C13 | C18 | sing | 1.51Å | 1.27Å | |
| C13 | C12 | sing | 1.41Å | 1.46Å | |
| C18 | C17 | sing | 1.53Å | 1.63Å | |
| C11 | C12 | doub | 1.40Å | 1.55Å | |
| C11 | C05 | sing | 1.47Å | 1.53Å | |
| C12 | C15 | sing | 1.41Å | 1.06Å | |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C23 | O31 | doub | 1.21Å | 1.19Å | |
| C22 | N10 | sing | 1.47Å | 1.45Å | |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | O19 | doub | 1.21Å | 1.40Å | |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.82Å | |
| N10 | C03 | sing | 1.39Å | 1.46Å | |
| N10 | C09 | sing | 1.33Å | 1.45Å | |
| C03 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.37Å | 1.38Å | Aromatic |
| O21 | C09 | doub | 1.21Å | 1.18Å | |
| C02 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | S07 | sing | 1.76Å | 1.81Å | |
| C09 | C08 | sing | 1.50Å | 1.52Å | |
| S07 | C08 | sing | 1.82Å | 1.81Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| O20 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C27 | C28 | 120.0° | 119.8° |
| C30 | C27 | C26 | 119.5° | 119.9° |
| C27 | C30 | H20 | 109.5° | 109.5° |
| C27 | C30 | H21 | 109.5° | 109.4° |
| C27 | C30 | H22 | 109.5° | 109.5° |
| C28 | C27 | C26 | 120.5° | 120.3° |
| C27 | C28 | C29 | 119.8° | 120.2° |
| C27 | C28 | H7 | 120.1° | 119.9° |
| C27 | C26 | C25 | 119.7° | 120.2° |
| C27 | C26 | H6 | 120.2° | 119.8° |
| C28 | C29 | C24 | 119.8° | 119.8° |
| C29 | C28 | H7 | 120.1° | 119.9° |
| C28 | C29 | H19 | 120.1° | 120.1° |
| C26 | C25 | C24 | 120.0° | 119.9° |
| C25 | C26 | H6 | 120.2° | 120.0° |
| C26 | C25 | H18 | 120.0° | 120.0° |
| O14 | C13 | C18 | 113.0° | 119.8° |
| O14 | C13 | C12 | 121.5° | 119.8° |
| C29 | C24 | C25 | 120.2° | 119.6° |
| C29 | C24 | C23 | 119.8° | 120.1° |
| C24 | C29 | H19 | 120.1° | 120.1° |
| O20 | C11 | C12 | 120.9° | 120.0° |
| O20 | C11 | C05 | 115.1° | 120.0° |
| C11 | O20 | H1 | 109.5° | 117.0° |
| C25 | C24 | C23 | 120.0° | 120.2° |
| C24 | C25 | H18 | 120.0° | 120.1° |
| C24 | C23 | C22 | 119.0° | 120.0° |
| C24 | C23 | O31 | 121.2° | 120.0° |
| C18 | C13 | C12 | 125.5° | 120.4° |
| C13 | C18 | C17 | 110.4° | 109.4° |
| C13 | C18 | H16 | 109.2° | 109.5° |
| C13 | C18 | H17 | 109.2° | 109.5° |
| C13 | C12 | C11 | 116.4° | 119.6° |
| C13 | C12 | C15 | 125.4° | 120.7° |
| C18 | C17 | C16 | 100.6° | 109.2° |
| C18 | C17 | H2 | 111.6° | 109.5° |
| C18 | C17 | H3 | 111.7° | 109.6° |
| C17 | C18 | H16 | 109.2° | 109.5° |
| C17 | C18 | H17 | 109.2° | 109.5° |
| C12 | C11 | C05 | 124.0° | 120.0° |
| C11 | C12 | C15 | 117.0° | 119.7° |
| C11 | C05 | C04 | 117.9° | 120.0° |
| C11 | C05 | C06 | 118.4° | 120.0° |
| C12 | C15 | O19 | 121.1° | 119.8° |
| C12 | C15 | C16 | 124.7° | 120.4° |
| C22 | C23 | O31 | 119.8° | 120.0° |
| C23 | C22 | N10 | 110.4° | 109.5° |
| C23 | C22 | H4 | 109.2° | 109.5° |
| C23 | C22 | H5 | 109.2° | 109.5° |
| C22 | N10 | C03 | 117.2° | 117.1° |
| C22 | N10 | C09 | 116.7° | 117.1° |
| N10 | C22 | H4 | 109.2° | 109.4° |
| N10 | C22 | H5 | 109.2° | 109.4° |
| C05 | C04 | C03 | 119.2° | 120.0° |
| C04 | C05 | C06 | 123.7° | 120.0° |
| C05 | C04 | H9 | 120.4° | 120.0° |
| C04 | C03 | N10 | 125.3° | 119.4° |
| C04 | C03 | C02 | 116.7° | 119.1° |
| C03 | C04 | H9 | 120.4° | 120.1° |
| C05 | C06 | C01 | 117.5° | 119.9° |
| C05 | C06 | H10 | 121.3° | 120.0° |
| O19 | C15 | C16 | 112.4° | 119.8° |
| C15 | C16 | C17 | 108.7° | 109.4° |
| C15 | C16 | H14 | 109.7° | 109.5° |
| C15 | C16 | H15 | 109.6° | 109.5° |
| C16 | C17 | H2 | 111.6° | 109.5° |
| C16 | C17 | H3 | 111.6° | 109.5° |
| C17 | C16 | H14 | 109.7° | 109.5° |
| C17 | C16 | H15 | 109.7° | 109.5° |
| C03 | N10 | C09 | 126.1° | 125.8° |
| N10 | C03 | C02 | 118.0° | 121.5° |
| N10 | C09 | O21 | 118.9° | 118.2° |
| N10 | C09 | C08 | 121.9° | 123.5° |
| C03 | C02 | C01 | 124.0° | 120.7° |
| C03 | C02 | S07 | 119.4° | 119.2° |
| C06 | C01 | C02 | 118.8° | 120.3° |
| C06 | C01 | H8 | 120.6° | 119.8° |
| C01 | C06 | H10 | 121.3° | 120.1° |
| O21 | C09 | C08 | 119.1° | 118.3° |
| C01 | C02 | S07 | 116.6° | 120.1° |
| C02 | C01 | H8 | 120.6° | 119.9° |
| C02 | S07 | C08 | 104.3° | 101.8° |
| C09 | C08 | S07 | 105.3° | 109.0° |
| C09 | C08 | H11 | 110.5° | 109.6° |
| C09 | C08 | H12 | 110.5° | 109.6° |
| S07 | C08 | H11 | 110.5° | 109.5° |
| S07 | C08 | H12 | 110.5° | 109.6° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.5° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C27 | C28 | C26 | 179.5° | 179.8° |
| C30 | C27 | C28 | C29 | 180.0° | 180.0° |
| C30 | C27 | C26 | C25 | 179.9° | 180.0° |
| C30 | C27 | C26 | H6 | 0.1° | 0.0° |
| C30 | C27 | C28 | H7 | 0.0° | 0.1° |
| C27 | C30 | H20 | H21 | 120.0° | 120.0° |
| C27 | C30 | H20 | H22 | 120.0° | 120.0° |
| C27 | C30 | H21 | H22 | 120.0° | 120.0° |
| C27 | C28 | C29 | H7 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.4° | 0.2° |
| C27 | C28 | C29 | C24 | 0.3° | 0.0° |
| C28 | C27 | C26 | H6 | 179.6° | 179.8° |
| C27 | C28 | C29 | H19 | 179.7° | 179.9° |
| C28 | C27 | C30 | H20 | 89.7° | 89.9° |
| C28 | C27 | C30 | H21 | 150.2° | 150.0° |
| C28 | C27 | C30 | H22 | 30.3° | 30.1° |
| C26 | C27 | C28 | C29 | 0.6° | 0.3° |
| C27 | C26 | C25 | H6 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.0° | 0.0° |
| C26 | C27 | C28 | H7 | 179.4° | 179.7° |
| C27 | C26 | C25 | H18 | 180.0° | 180.0° |
| C26 | C27 | C30 | H20 | 89.7° | 90.3° |
| C26 | C27 | C30 | H21 | 30.3° | 29.8° |
| C26 | C27 | C30 | H22 | 150.3° | 149.7° |
| C28 | C29 | C24 | H19 | 180.0° | 179.9° |
| C28 | C29 | C24 | C25 | 0.1° | 0.3° |
| C28 | C29 | C24 | C23 | 179.6° | 180.0° |
| C26 | C25 | C24 | C29 | 0.2° | 0.3° |
| C26 | C25 | C24 | H18 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 179.7° | 180.0° |
| O14 | C13 | C18 | C12 | 178.4° | 179.7° |
| O14 | C13 | C18 | C17 | 139.8° | 150.0° |
| O14 | C13 | C12 | C11 | 12.6° | 0.4° |
| O14 | C13 | C12 | C15 | 179.3° | 179.6° |
| O14 | C13 | C18 | H16 | 100.0° | 30.0° |
| O14 | C13 | C18 | H17 | 19.7° | 90.1° |
| C29 | C24 | C25 | C23 | 179.5° | 179.7° |
| C29 | C24 | C23 | C22 | 3.7° | 0.3° |
| C29 | C24 | C23 | O31 | 175.3° | 179.7° |
| C24 | C29 | C28 | H7 | 179.7° | 180.0° |
| C29 | C24 | C25 | H18 | 179.7° | 179.8° |
| O20 | C11 | C12 | C13 | 24.3° | 7.5° |
| O20 | C11 | C12 | C05 | 179.0° | 180.0° |
| O20 | C11 | C12 | C15 | 167.9° | 172.6° |
| O20 | C11 | C05 | C04 | 74.1° | 58.1° |
| O20 | C11 | C05 | C06 | 104.8° | 121.7° |
| C25 | C24 | C23 | C22 | 176.8° | 180.0° |
| C25 | C24 | C23 | O31 | 4.2° | 0.0° |
| C24 | C25 | C26 | H6 | 180.0° | 179.9° |
| C25 | C24 | C29 | H19 | 179.9° | 179.7° |
| C24 | C23 | C22 | O31 | 179.0° | 180.0° |
| C24 | C23 | C22 | N10 | 158.6° | 180.0° |
| C24 | C23 | C22 | H4 | 81.3° | 60.0° |
| C24 | C23 | C22 | H5 | 38.4° | 60.1° |
| C23 | C24 | C25 | H18 | 0.3° | 0.1° |
| C23 | C24 | C29 | H19 | 0.4° | 0.1° |
| C13 | C18 | C17 | H16 | 120.1° | 120.0° |
| C13 | C18 | C17 | H17 | 120.1° | 120.0° |
| C18 | C13 | C12 | C11 | 169.1° | 179.9° |
| C18 | C13 | C12 | C15 | 2.4° | 0.1° |
| C13 | C18 | C17 | C16 | 52.9° | 58.7° |
| C13 | C18 | C17 | H2 | 171.5° | 178.6° |
| C13 | C18 | C17 | H3 | 65.6° | 61.2° |
| C13 | C18 | H16 | H17 | 119.6° | 120.1° |
| C12 | C13 | C18 | C17 | 41.7° | 29.7° |
| C13 | C12 | C11 | C15 | 167.8° | 180.0° |
| C13 | C12 | C11 | C05 | 154.7° | 172.5° |
| C13 | C12 | C15 | O19 | 149.4° | 179.9° |
| C13 | C12 | C15 | C16 | 14.3° | 0.1° |
| C12 | C13 | C18 | H16 | 78.4° | 149.7° |
| C12 | C13 | C18 | H17 | 161.9° | 90.2° |
| C18 | C17 | C16 | C15 | 38.9° | 58.8° |
| C18 | C17 | C16 | H2 | 118.5° | 119.9° |
| C18 | C17 | C16 | H3 | 118.6° | 120.1° |
| C18 | C17 | H2 | H3 | 124.2° | 120.3° |
| C18 | C17 | C16 | H14 | 158.8° | 61.2° |
| C18 | C17 | C16 | H15 | 80.9° | 178.8° |
| C17 | C18 | H16 | H17 | 119.6° | 120.0° |
| C12 | C11 | C05 | C04 | 106.8° | 121.9° |
| C12 | C11 | C05 | C06 | 74.2° | 58.3° |
| C11 | C12 | C15 | O19 | 44.0° | 0.1° |
| C11 | C12 | C15 | C16 | 152.3° | 179.9° |
| C12 | C11 | O20 | H1 | 16.8° | 180.0° |
| C05 | C11 | C12 | C15 | 13.1° | 7.4° |
| C11 | C05 | C04 | C06 | 178.9° | 179.8° |
| C11 | C05 | C04 | C03 | 178.7° | 179.9° |
| C11 | C05 | C06 | C01 | 179.2° | 179.8° |
| C11 | C05 | C04 | H9 | 1.3° | 0.2° |
| C11 | C05 | C06 | H10 | 0.8° | 0.4° |
| C05 | C11 | O20 | H1 | 162.3° | 0.0° |
| C12 | C15 | O19 | C16 | 165.5° | 180.0° |
| C12 | C15 | C16 | C17 | 8.7° | 29.7° |
| C12 | C15 | C16 | H14 | 128.6° | 90.2° |
| C12 | C15 | C16 | H15 | 111.1° | 149.8° |
| C23 | C22 | N10 | H4 | 120.2° | 120.0° |
| C23 | C22 | N10 | H5 | 120.1° | 120.0° |
| C23 | C22 | N10 | C03 | 106.3° | 91.6° |
| C23 | C22 | N10 | C09 | 74.3° | 88.4° |
| C23 | C22 | H4 | H5 | 119.5° | 120.1° |
| O31 | C23 | C22 | N10 | 22.4° | 0.0° |
| O31 | C23 | C22 | H4 | 97.7° | 120.0° |
| O31 | C23 | C22 | H5 | 142.6° | 119.9° |
| C22 | N10 | C03 | C04 | 24.8° | 22.1° |
| C22 | N10 | C03 | C09 | 179.3° | 179.9° |
| C22 | N10 | C03 | C02 | 154.7° | 157.6° |
| C22 | N10 | C09 | O21 | 0.2° | 0.8° |
| C22 | N10 | C09 | C08 | 178.7° | 179.1° |
| N10 | C22 | H4 | H5 | 119.6° | 120.0° |
| C05 | C04 | C03 | H9 | 180.0° | 179.7° |
| C05 | C04 | C03 | N10 | 179.3° | 179.6° |
| C05 | C04 | C03 | C02 | 0.3° | 0.2° |
| C04 | C05 | C06 | C01 | 0.3° | 0.5° |
| C04 | C05 | C06 | H10 | 179.8° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.3° |
| C04 | C03 | N10 | C02 | 179.6° | 179.8° |
| C04 | C03 | N10 | C09 | 155.9° | 157.8° |
| C04 | C03 | C02 | C01 | 0.2° | 0.2° |
| C04 | C03 | C02 | S07 | 179.6° | 179.7° |
| C05 | C06 | C01 | H10 | 180.0° | 179.4° |
| C05 | C06 | C01 | C02 | 0.7° | 0.5° |
| C05 | C06 | C01 | H8 | 179.3° | 179.8° |
| C06 | C05 | C04 | H9 | 179.7° | 180.0° |
| O19 | C15 | C16 | C17 | 173.7° | 150.3° |
| O19 | C15 | C16 | H14 | 66.5° | 89.8° |
| O19 | C15 | C16 | H15 | 53.8° | 30.2° |
| C15 | C16 | C17 | H14 | 119.9° | 119.9° |
| C15 | C16 | C17 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | H2 | 157.5° | 178.6° |
| C15 | C16 | C17 | H3 | 79.6° | 61.3° |
| C15 | C16 | H14 | H15 | 120.4° | 120.0° |
| C16 | C17 | H2 | H3 | 124.1° | 120.1° |
| C17 | C16 | H14 | H15 | 120.4° | 120.1° |
| C16 | C17 | C18 | H16 | 67.2° | 178.7° |
| C16 | C17 | C18 | H17 | 173.0° | 61.2° |
| C03 | N10 | C09 | O21 | 179.4° | 179.1° |
| N10 | C03 | C02 | C01 | 179.8° | 179.6° |
| N10 | C03 | C02 | S07 | 0.8° | 0.6° |
| C03 | N10 | C09 | C08 | 0.5° | 0.9° |
| C03 | N10 | C22 | H4 | 13.8° | 148.4° |
| C03 | N10 | C22 | H5 | 133.5° | 28.4° |
| N10 | C03 | C04 | H9 | 0.8° | 0.1° |
| C09 | N10 | C03 | C02 | 24.5° | 22.4° |
| N10 | C09 | O21 | C08 | 178.9° | 180.0° |
| N10 | C09 | C08 | S07 | 39.2° | 35.1° |
| C09 | N10 | C22 | H4 | 165.5° | 31.6° |
| C09 | N10 | C22 | H5 | 45.8° | 151.6° |
| N10 | C09 | C08 | H11 | 158.5° | 84.7° |
| N10 | C09 | C08 | H12 | 80.2° | 155.1° |
| C03 | C02 | C01 | C06 | 0.7° | 0.4° |
| C03 | C02 | C01 | S07 | 179.5° | 179.9° |
| C03 | C02 | S07 | C08 | 35.8° | 30.5° |
| C03 | C02 | C01 | H8 | 179.3° | 179.9° |
| C02 | C03 | C04 | H9 | 179.7° | 179.9° |
| C06 | C01 | C02 | H8 | 180.0° | 179.7° |
| C06 | C01 | C02 | S07 | 179.9° | 179.5° |
| O21 | C09 | C08 | S07 | 139.7° | 144.9° |
| O21 | C09 | C08 | H11 | 20.4° | 95.3° |
| O21 | C09 | C08 | H12 | 101.0° | 24.9° |
| C01 | C02 | S07 | C08 | 143.7° | 149.4° |
| C02 | C01 | C06 | H10 | 179.3° | 179.9° |
| C02 | S07 | C08 | C09 | 51.6° | 44.9° |
| S07 | C02 | C01 | H8 | 0.2° | 0.2° |
| C02 | S07 | C08 | H11 | 171.0° | 75.0° |
| C02 | S07 | C08 | H12 | 67.7° | 164.8° |
| C09 | C08 | S07 | H11 | 119.3° | 119.9° |
| C09 | C08 | S07 | H12 | 119.4° | 119.9° |
| C09 | C08 | H11 | H12 | 121.9° | 120.2° |
| S07 | C08 | H11 | H12 | 121.9° | 120.3° |
| H2 | C17 | C16 | H14 | 82.6° | 58.7° |
| H2 | C17 | C16 | H15 | 37.6° | 61.4° |
| H2 | C17 | C18 | H16 | 51.3° | 61.4° |
| H2 | C17 | C18 | H17 | 68.4° | 58.6° |
| H3 | C17 | C16 | H14 | 40.3° | 178.8° |
| H3 | C17 | C16 | H15 | 160.5° | 58.7° |
| H3 | C17 | C18 | H16 | 174.2° | 58.7° |
| H3 | C17 | C18 | H17 | 54.5° | 178.8° |
| H6 | C26 | C25 | H18 | 0.0° | 0.0° |
| H7 | C28 | C29 | H19 | 0.3° | 0.0° |
| H8 | C01 | C06 | H10 | 0.7° | 0.4° |
| H20 | C30 | H21 | H22 | 120.0° | 120.0° |
