9YU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C17 | O16 | sing | 1.43Å | 1.38Å | |
| C18 | O19 | sing | 1.43Å | 1.38Å | |
| O16 | C15 | sing | 1.43Å | 1.38Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C14 | O13 | sing | 1.43Å | 1.38Å | |
| O19 | C20 | sing | 1.43Å | 1.38Å | |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C12 | O13 | sing | 1.43Å | 1.38Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| O01 | C02 | sing | 1.43Å | 1.38Å | |
| C02 | C03 | sing | 1.53Å | 1.49Å | |
| C11 | O10 | sing | 1.43Å | 1.38Å | |
| C21 | O22 | sing | 1.43Å | 1.38Å | |
| C03 | O04 | sing | 1.43Å | 1.38Å | |
| O22 | C23 | sing | 1.43Å | 1.38Å | |
| O10 | C09 | sing | 1.43Å | 1.38Å | |
| O04 | C05 | sing | 1.43Å | 1.38Å | |
| C09 | C08 | sing | 1.53Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.49Å | |
| O07 | C06 | sing | 1.43Å | 1.38Å | |
| O07 | C08 | sing | 1.43Å | 1.38Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| O01 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | O16 | 110.1° | 109.5° |
| C17 | C18 | O19 | 108.9° | 109.5° |
| C18 | C17 | H21 | 109.3° | 109.5° |
| C18 | C17 | H22 | 109.3° | 109.5° |
| C17 | C18 | H23 | 109.6° | 109.5° |
| C17 | C18 | H24 | 109.6° | 109.5° |
| C17 | O16 | C15 | 118.3° | 114.0° |
| O16 | C17 | H21 | 109.3° | 109.5° |
| O16 | C17 | H22 | 109.3° | 109.5° |
| C18 | O19 | C20 | 119.6° | 114.0° |
| O19 | C18 | H23 | 109.6° | 109.5° |
| O19 | C18 | H24 | 109.6° | 109.5° |
| O16 | C15 | C14 | 110.4° | 109.5° |
| O16 | C15 | H19 | 109.3° | 109.5° |
| O16 | C15 | H20 | 109.3° | 109.5° |
| C15 | C14 | O13 | 107.8° | 109.5° |
| C15 | C14 | H17 | 109.9° | 109.5° |
| C15 | C14 | H18 | 109.9° | 109.5° |
| C14 | C15 | H19 | 109.2° | 109.5° |
| C14 | C15 | H20 | 109.2° | 109.4° |
| C14 | O13 | C12 | 120.7° | 114.0° |
| O13 | C14 | H17 | 109.9° | 109.5° |
| O13 | C14 | H18 | 109.9° | 109.5° |
| O19 | C20 | C21 | 109.8° | 109.4° |
| O19 | C20 | H25 | 109.4° | 109.5° |
| O19 | C20 | H26 | 109.4° | 109.5° |
| C20 | C21 | O22 | 109.3° | 109.5° |
| C21 | C20 | H25 | 109.4° | 109.4° |
| C21 | C20 | H26 | 109.4° | 109.5° |
| C20 | C21 | H27 | 109.5° | 109.5° |
| C20 | C21 | H28 | 109.5° | 109.5° |
| O13 | C12 | C11 | 108.6° | 109.4° |
| O13 | C12 | H15 | 109.7° | 109.5° |
| O13 | C12 | H16 | 109.7° | 109.4° |
| C12 | C11 | O10 | 110.7° | 109.5° |
| C12 | C11 | H13 | 109.1° | 109.5° |
| C12 | C11 | H14 | 109.2° | 109.5° |
| C11 | C12 | H15 | 109.7° | 109.5° |
| C11 | C12 | H16 | 109.7° | 109.4° |
| O01 | C02 | C03 | 108.9° | 109.4° |
| O01 | C02 | H1 | 109.6° | 109.5° |
| O01 | C02 | H2 | 109.6° | 109.5° |
| C02 | O01 | H32 | 109.5° | 114.0° |
| C02 | C03 | O04 | 111.3° | 109.5° |
| C03 | C02 | H1 | 109.6° | 109.5° |
| C03 | C02 | H2 | 109.6° | 109.4° |
| C02 | C03 | H3 | 109.0° | 109.5° |
| C02 | C03 | H4 | 109.0° | 109.5° |
| C11 | O10 | C09 | 118.5° | 114.0° |
| O10 | C11 | H13 | 109.2° | 109.5° |
| O10 | C11 | H14 | 109.2° | 109.5° |
| C21 | O22 | C23 | 119.9° | 114.0° |
| O22 | C21 | H27 | 109.5° | 109.4° |
| O22 | C21 | H28 | 109.5° | 109.5° |
| C03 | O04 | C05 | 118.1° | 114.0° |
| O04 | C03 | H3 | 109.0° | 109.4° |
| O04 | C03 | H4 | 109.0° | 109.5° |
| O22 | C23 | H29 | 109.5° | 109.5° |
| O22 | C23 | H30 | 109.5° | 109.5° |
| O22 | C23 | H31 | 109.5° | 109.5° |
| O10 | C09 | C08 | 111.0° | 109.5° |
| O10 | C09 | H11 | 109.1° | 109.5° |
| O10 | C09 | H12 | 109.1° | 109.5° |
| O04 | C05 | C06 | 111.5° | 109.5° |
| O04 | C05 | H5 | 109.0° | 109.5° |
| O04 | C05 | H6 | 109.0° | 109.5° |
| C09 | C08 | O07 | 109.2° | 109.5° |
| C09 | C08 | H9 | 109.5° | 109.5° |
| C09 | C08 | H10 | 109.5° | 109.4° |
| C08 | C09 | H11 | 109.1° | 109.5° |
| C08 | C09 | H12 | 109.1° | 109.4° |
| C05 | C06 | O07 | 108.7° | 109.5° |
| C06 | C05 | H5 | 109.0° | 109.5° |
| C06 | C05 | H6 | 109.0° | 109.5° |
| C05 | C06 | H7 | 109.7° | 109.5° |
| C05 | C06 | H8 | 109.7° | 109.4° |
| C06 | O07 | C08 | 120.3° | 114.1° |
| O07 | C06 | H7 | 109.7° | 109.5° |
| O07 | C06 | H8 | 109.7° | 109.4° |
| O07 | C08 | H9 | 109.5° | 109.5° |
| O07 | C08 | H10 | 109.5° | 109.5° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| H23 | C18 | H24 | 109.5° | 109.4° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.4° |
| H29 | C23 | H31 | 109.5° | 109.4° |
| H30 | C23 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | O16 | H21 | 120.1° | 120.1° |
| C18 | C17 | O16 | H22 | 120.1° | 120.0° |
| C17 | C18 | O19 | H23 | 119.9° | 120.0° |
| C17 | C18 | O19 | H24 | 119.9° | 120.0° |
| C18 | C17 | O16 | C15 | 90.9° | 180.0° |
| C17 | C18 | O19 | C20 | 173.6° | 180.0° |
| C18 | C17 | H21 | H22 | 119.7° | 120.0° |
| C17 | C18 | H23 | H24 | 120.3° | 120.0° |
| O16 | C17 | C18 | O19 | 92.7° | 65.0° |
| C17 | O16 | C15 | C14 | 112.2° | 180.0° |
| C17 | O16 | C15 | H19 | 127.7° | 60.0° |
| C17 | O16 | C15 | H20 | 8.0° | 60.0° |
| O16 | C17 | H21 | H22 | 119.7° | 120.0° |
| O16 | C17 | C18 | H23 | 27.2° | 175.0° |
| O16 | C17 | C18 | H24 | 147.4° | 55.0° |
| C18 | O19 | C20 | C21 | 141.5° | 180.0° |
| O19 | C18 | C17 | H21 | 27.4° | 175.0° |
| O19 | C18 | C17 | H22 | 147.2° | 55.0° |
| O19 | C18 | H23 | H24 | 120.3° | 120.0° |
| C18 | O19 | C20 | H25 | 21.5° | 60.1° |
| C18 | O19 | C20 | H26 | 98.4° | 60.0° |
| O16 | C15 | C14 | H19 | 120.1° | 120.0° |
| O16 | C15 | C14 | H20 | 120.2° | 120.0° |
| O16 | C15 | C14 | O13 | 165.0° | 65.0° |
| O16 | C15 | C14 | H17 | 75.3° | 175.0° |
| O16 | C15 | C14 | H18 | 45.2° | 55.0° |
| O16 | C15 | H19 | H20 | 119.6° | 120.0° |
| C15 | O16 | C17 | H21 | 29.2° | 60.0° |
| C15 | O16 | C17 | H22 | 149.0° | 60.0° |
| C15 | C14 | O13 | H17 | 119.7° | 120.0° |
| C15 | C14 | O13 | H18 | 119.8° | 120.0° |
| C15 | C14 | O13 | C12 | 105.4° | 180.0° |
| C15 | C14 | H17 | H18 | 120.8° | 120.0° |
| C14 | C15 | H19 | H20 | 119.6° | 120.0° |
| C14 | O13 | C12 | C11 | 100.6° | 180.0° |
| C14 | O13 | C12 | H15 | 19.3° | 60.0° |
| C14 | O13 | C12 | H16 | 139.5° | 60.1° |
| O13 | C14 | H17 | H18 | 120.7° | 120.0° |
| O13 | C14 | C15 | H19 | 44.8° | 175.0° |
| O13 | C14 | C15 | H20 | 74.9° | 55.0° |
| O19 | C20 | C21 | H25 | 120.0° | 120.0° |
| O19 | C20 | C21 | H26 | 120.0° | 120.0° |
| O19 | C20 | C21 | O22 | 171.4° | 65.1° |
| C20 | O19 | C18 | H23 | 66.5° | 59.9° |
| C20 | O19 | C18 | H24 | 53.7° | 60.0° |
| O19 | C20 | H25 | H26 | 119.8° | 120.1° |
| O19 | C20 | C21 | H27 | 51.5° | 175.0° |
| O19 | C20 | C21 | H28 | 68.6° | 54.9° |
| C20 | C21 | O22 | H27 | 119.9° | 120.0° |
| C20 | C21 | O22 | H28 | 120.0° | 120.0° |
| C20 | C21 | O22 | C23 | 162.4° | 180.0° |
| C21 | C20 | H25 | H26 | 119.9° | 120.0° |
| C20 | C21 | H27 | H28 | 120.1° | 120.1° |
| O13 | C12 | C11 | H15 | 119.8° | 120.0° |
| O13 | C12 | C11 | H16 | 119.9° | 119.9° |
| O13 | C12 | C11 | O10 | 115.6° | 64.9° |
| O13 | C12 | C11 | H13 | 4.6° | 175.0° |
| O13 | C12 | C11 | H14 | 124.2° | 55.0° |
| O13 | C12 | H15 | H16 | 120.4° | 120.0° |
| C12 | O13 | C14 | H17 | 14.4° | 60.0° |
| C12 | O13 | C14 | H18 | 134.9° | 60.0° |
| C12 | C11 | O10 | H13 | 120.2° | 120.0° |
| C12 | C11 | O10 | H14 | 120.2° | 120.0° |
| C12 | C11 | O10 | C09 | 144.4° | 180.0° |
| C12 | C11 | H13 | H14 | 119.5° | 120.0° |
| C11 | C12 | H15 | H16 | 120.5° | 120.0° |
| O01 | C02 | C03 | H1 | 119.9° | 120.0° |
| O01 | C02 | C03 | H2 | 119.9° | 120.0° |
| O01 | C02 | C03 | O04 | 173.8° | 65.0° |
| O01 | C02 | H1 | H2 | 120.3° | 120.0° |
| O01 | C02 | C03 | H3 | 65.9° | 175.0° |
| O01 | C02 | C03 | H4 | 53.5° | 55.0° |
| C02 | C03 | O04 | H3 | 120.3° | 120.0° |
| C02 | C03 | O04 | H4 | 120.3° | 120.0° |
| C02 | C03 | O04 | C05 | 160.1° | 180.0° |
| C03 | C02 | H1 | H2 | 120.2° | 120.0° |
| C02 | C03 | H3 | H4 | 119.2° | 120.0° |
| C03 | C02 | O01 | H32 | 180.0° | 180.0° |
| C11 | O10 | C09 | C08 | 101.0° | 179.9° |
| C11 | O10 | C09 | H11 | 19.2° | 60.0° |
| C11 | O10 | C09 | H12 | 138.8° | 60.0° |
| O10 | C11 | H13 | H14 | 119.4° | 120.0° |
| O10 | C11 | C12 | H15 | 124.5° | 175.0° |
| O10 | C11 | C12 | H16 | 4.2° | 55.0° |
| O22 | C21 | C20 | H25 | 68.6° | 175.0° |
| O22 | C21 | C20 | H26 | 51.4° | 54.9° |
| O22 | C21 | H27 | H28 | 120.1° | 120.0° |
| C21 | O22 | C23 | H29 | 180.0° | 60.1° |
| C21 | O22 | C23 | H30 | 60.0° | 59.9° |
| C21 | O22 | C23 | H31 | 60.0° | 180.0° |
| C03 | O04 | C05 | C06 | 162.9° | 180.0° |
| O04 | C03 | C02 | H1 | 53.9° | 175.0° |
| O04 | C03 | C02 | H2 | 66.3° | 55.0° |
| O04 | C03 | H3 | H4 | 119.1° | 120.0° |
| C03 | O04 | C05 | H5 | 76.7° | 60.0° |
| C03 | O04 | C05 | H6 | 42.6° | 60.0° |
| C23 | O22 | C21 | H27 | 77.6° | 60.0° |
| C23 | O22 | C21 | H28 | 42.5° | 59.9° |
| O22 | C23 | H29 | H30 | 120.0° | 120.0° |
| O22 | C23 | H29 | H31 | 120.0° | 120.0° |
| O22 | C23 | H30 | H31 | 120.0° | 120.1° |
| O10 | C09 | C08 | H11 | 120.2° | 120.1° |
| O10 | C09 | C08 | H12 | 120.2° | 119.9° |
| O10 | C09 | C08 | O07 | 77.7° | 64.9° |
| O10 | C09 | C08 | H9 | 162.4° | 175.0° |
| O10 | C09 | C08 | H10 | 42.3° | 55.0° |
| O10 | C09 | H11 | H12 | 119.3° | 120.0° |
| C09 | O10 | C11 | H13 | 95.4° | 60.0° |
| C09 | O10 | C11 | H14 | 24.3° | 60.0° |
| O04 | C05 | C06 | H5 | 120.3° | 120.0° |
| O04 | C05 | C06 | H6 | 120.3° | 120.0° |
| O04 | C05 | C06 | O07 | 156.8° | 65.0° |
| C05 | O04 | C03 | H3 | 39.8° | 60.0° |
| C05 | O04 | C03 | H4 | 79.6° | 60.0° |
| O04 | C05 | H5 | H6 | 119.0° | 120.0° |
| O04 | C05 | C06 | H7 | 83.4° | 175.0° |
| O04 | C05 | C06 | H8 | 36.9° | 55.0° |
| C09 | C08 | O07 | C06 | 113.4° | 180.0° |
| C09 | C08 | O07 | H9 | 119.9° | 120.0° |
| C09 | C08 | O07 | H10 | 120.0° | 120.0° |
| C09 | C08 | H9 | H10 | 120.1° | 120.0° |
| C08 | C09 | H11 | H12 | 119.3° | 119.9° |
| C05 | C06 | O07 | H7 | 119.9° | 120.1° |
| C05 | C06 | O07 | H8 | 119.9° | 120.0° |
| C05 | C06 | O07 | C08 | 167.1° | 180.0° |
| C06 | C05 | H5 | H6 | 119.1° | 120.0° |
| C05 | C06 | H7 | H8 | 120.4° | 120.0° |
| O07 | C06 | C05 | H5 | 36.4° | 175.0° |
| O07 | C06 | C05 | H6 | 82.9° | 55.0° |
| O07 | C06 | H7 | H8 | 120.4° | 120.0° |
| C06 | O07 | C08 | H9 | 6.5° | 60.0° |
| C06 | O07 | C08 | H10 | 126.6° | 60.0° |
| C08 | O07 | C06 | H7 | 73.1° | 60.0° |
| C08 | O07 | C06 | H8 | 47.2° | 60.0° |
| O07 | C08 | H9 | H10 | 120.1° | 120.0° |
| O07 | C08 | C09 | H11 | 42.5° | 175.0° |
| O07 | C08 | C09 | H12 | 162.1° | 55.0° |
| H1 | C02 | C03 | H3 | 174.2° | 55.0° |
| H1 | C02 | C03 | H4 | 66.4° | 65.0° |
| H1 | C02 | O01 | H32 | 60.1° | 60.0° |
| H2 | C02 | C03 | H3 | 54.0° | 65.0° |
| H2 | C02 | C03 | H4 | 173.4° | 175.0° |
| H2 | C02 | O01 | H32 | 60.1° | 60.0° |
| H5 | C05 | C06 | H7 | 156.3° | 54.9° |
| H5 | C05 | C06 | H8 | 83.4° | 65.0° |
| H6 | C05 | C06 | H7 | 37.0° | 65.1° |
| H6 | C05 | C06 | H8 | 157.2° | 175.0° |
| H9 | C08 | C09 | H11 | 77.4° | 54.9° |
| H9 | C08 | C09 | H12 | 42.2° | 65.0° |
| H10 | C08 | C09 | H11 | 162.5° | 65.0° |
| H10 | C08 | C09 | H12 | 77.9° | 175.0° |
| H13 | C11 | C12 | H15 | 115.3° | 55.0° |
| H13 | C11 | C12 | H16 | 124.4° | 65.1° |
| H14 | C11 | C12 | H15 | 4.4° | 65.0° |
| H14 | C11 | C12 | H16 | 115.9° | 175.0° |
| H17 | C14 | C15 | H19 | 164.5° | 55.0° |
| H17 | C14 | C15 | H20 | 44.8° | 65.0° |
| H18 | C14 | C15 | H19 | 74.9° | 65.0° |
| H18 | C14 | C15 | H20 | 165.4° | 175.0° |
| H21 | C17 | C18 | H23 | 147.3° | 55.0° |
| H21 | C17 | C18 | H24 | 92.5° | 65.0° |
| H22 | C17 | C18 | H23 | 92.9° | 65.0° |
| H22 | C17 | C18 | H24 | 27.3° | 175.0° |
| H25 | C20 | C21 | H27 | 171.5° | 55.1° |
| H25 | C20 | C21 | H28 | 51.4° | 65.0° |
| H26 | C20 | C21 | H27 | 68.5° | 65.0° |
| H26 | C20 | C21 | H28 | 171.4° | 175.0° |
| H29 | C23 | H30 | H31 | 120.0° | 119.9° |
