YGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C04 | O03 | sing | 1.45Å | 1.41Å | |
| C04 | C05 | sing | 1.51Å | 1.51Å | |
| O03 | C02 | sing | 1.34Å | 1.36Å | |
| C02 | O16 | doub | 1.21Å | 1.21Å | |
| C17 | C06 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | doub | 1.31Å | 1.34Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C18 | C10 | sing | 1.51Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.51Å | 1.51Å | |
| C10 | C09 | doub | 1.31Å | 1.34Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | O20 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.53Å | 1.44Å | |
| O20 | C14 | sing | 1.43Å | 1.61Å | |
| C19 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.08Å | 1.08Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C09 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 109.5° | 120.0° |
| C01 | C02 | O16 | 124.8° | 120.0° |
| C02 | C01 | H15 | 109.5° | 109.5° |
| C02 | C01 | H16 | 109.5° | 109.5° |
| C02 | C01 | H17 | 109.5° | 109.5° |
| O03 | C04 | C05 | 111.3° | 109.5° |
| C04 | O03 | C02 | 117.3° | 117.0° |
| O03 | C04 | H18 | 109.0° | 109.5° |
| O03 | C04 | H19 | 109.0° | 109.4° |
| C04 | C05 | C06 | 124.7° | 120.1° |
| C05 | C04 | H18 | 109.0° | 109.5° |
| C05 | C04 | H19 | 109.0° | 109.4° |
| C04 | C05 | H20 | 117.7° | 120.0° |
| O03 | C02 | O16 | 125.7° | 120.0° |
| C17 | C06 | C05 | 122.2° | 120.0° |
| C17 | C06 | C07 | 116.7° | 120.0° |
| C06 | C17 | H9 | 109.5° | 109.5° |
| C06 | C17 | H10 | 109.5° | 109.5° |
| C06 | C17 | H11 | 109.4° | 109.4° |
| C05 | C06 | C07 | 121.1° | 120.0° |
| C06 | C05 | H20 | 117.6° | 120.0° |
| C06 | C07 | C08 | 114.2° | 109.4° |
| C06 | C07 | H21 | 108.3° | 109.4° |
| C06 | C07 | H22 | 108.3° | 109.5° |
| C18 | C10 | C09 | 124.6° | 120.0° |
| C18 | C10 | C11 | 113.4° | 120.0° |
| C10 | C18 | H12 | 109.5° | 109.4° |
| C10 | C18 | H13 | 109.5° | 109.5° |
| C10 | C18 | H14 | 109.5° | 109.5° |
| C07 | C08 | C09 | 111.4° | 109.4° |
| C08 | C07 | H21 | 108.3° | 109.5° |
| C08 | C07 | H22 | 108.3° | 109.5° |
| C07 | C08 | H23 | 109.0° | 109.5° |
| C07 | C08 | H24 | 109.0° | 109.4° |
| C08 | C09 | C10 | 125.7° | 120.0° |
| C09 | C08 | H23 | 109.0° | 109.5° |
| C09 | C08 | H24 | 109.0° | 109.5° |
| C08 | C09 | H25 | 117.2° | 120.1° |
| C09 | C10 | C11 | 122.0° | 120.0° |
| C10 | C09 | H25 | 117.2° | 120.0° |
| C10 | C11 | C12 | 112.6° | 109.4° |
| C10 | C11 | H1 | 108.7° | 109.5° |
| C10 | C11 | H2 | 108.7° | 109.4° |
| C11 | C12 | C13 | 111.1° | 109.5° |
| C12 | C11 | H1 | 108.7° | 109.5° |
| C12 | C11 | H2 | 108.7° | 109.5° |
| C11 | C12 | H3 | 109.1° | 109.5° |
| C11 | C12 | H4 | 109.0° | 109.5° |
| C12 | C13 | O20 | 115.1° | 117.8° |
| C12 | C13 | C14 | 123.6° | 117.8° |
| C13 | C12 | H3 | 109.1° | 109.4° |
| C13 | C12 | H4 | 109.1° | 109.4° |
| C12 | C13 | H5 | 112.9° | 115.7° |
| O20 | C13 | C14 | 68.8° | 57.7° |
| C13 | O20 | C14 | 56.5° | 64.7° |
| O20 | C13 | H5 | 114.9° | 117.7° |
| C13 | C14 | O20 | 54.7° | 57.6° |
| C13 | C14 | C19 | 126.7° | 117.8° |
| C13 | C14 | C15 | 116.1° | 117.8° |
| C14 | C13 | H5 | 114.3° | 117.8° |
| O20 | C14 | C19 | 111.5° | 117.8° |
| O20 | C14 | C15 | 114.4° | 117.8° |
| C19 | C14 | C15 | 115.7° | 115.7° |
| C14 | C19 | H26 | 109.5° | 109.5° |
| C14 | C19 | H27 | 109.5° | 109.5° |
| C14 | C19 | H28 | 109.5° | 109.4° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.5° |
| H9 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C01 | H16 | 109.4° | 109.4° |
| H15 | C01 | H17 | 109.5° | 109.5° |
| H16 | C01 | H17 | 109.5° | 109.5° |
| H18 | C04 | H19 | 109.5° | 109.4° |
| H21 | C07 | H22 | 109.5° | 109.5° |
| H23 | C08 | H24 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.5° |
| H26 | C19 | H28 | 109.4° | 109.4° |
| H27 | C19 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C04 | 81.3° | 180.0° |
| C01 | C02 | O03 | O16 | 179.5° | 179.9° |
| C02 | C01 | H15 | H16 | 120.0° | 120.0° |
| C02 | C01 | H15 | H17 | 120.0° | 120.0° |
| C02 | C01 | H16 | H17 | 120.0° | 120.0° |
| O03 | C04 | C05 | H18 | 120.3° | 120.1° |
| O03 | C04 | C05 | H19 | 120.3° | 119.9° |
| C04 | O03 | C02 | O16 | 98.2° | 0.1° |
| O03 | C04 | C05 | C06 | 166.2° | 135.5° |
| O03 | C04 | H18 | H19 | 119.2° | 120.0° |
| O03 | C04 | C05 | H20 | 13.7° | 44.5° |
| C05 | C04 | O03 | C02 | 72.7° | 180.0° |
| C04 | C05 | C06 | C17 | 0.2° | 5.3° |
| C04 | C05 | C06 | H20 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 180.0° | 174.7° |
| C05 | C04 | H18 | H19 | 119.2° | 120.0° |
| O03 | C02 | C01 | H15 | 179.5° | 180.0° |
| O03 | C02 | C01 | H16 | 60.5° | 60.0° |
| O03 | C02 | C01 | H17 | 59.5° | 60.0° |
| C02 | O03 | C04 | H18 | 47.6° | 59.9° |
| C02 | O03 | C04 | H19 | 167.0° | 60.1° |
| O16 | C02 | C01 | H15 | 0.0° | 0.0° |
| O16 | C02 | C01 | H16 | 120.0° | 119.9° |
| O16 | C02 | C01 | H17 | 120.0° | 120.1° |
| C17 | C06 | C05 | C07 | 179.8° | 179.9° |
| C17 | C06 | C07 | C08 | 11.3° | 85.0° |
| C06 | C17 | H9 | H10 | 120.0° | 120.0° |
| C06 | C17 | H9 | H11 | 120.0° | 120.0° |
| C06 | C17 | H10 | H11 | 120.0° | 119.9° |
| C17 | C06 | C05 | H20 | 179.8° | 174.7° |
| C17 | C06 | C07 | H21 | 132.0° | 34.9° |
| C17 | C06 | C07 | H22 | 109.4° | 154.9° |
| C05 | C06 | C07 | C08 | 168.9° | 95.0° |
| C05 | C06 | C17 | H9 | 180.0° | 62.8° |
| C05 | C06 | C17 | H10 | 60.0° | 177.2° |
| C05 | C06 | C17 | H11 | 60.0° | 57.3° |
| C06 | C05 | C04 | H18 | 73.5° | 104.4° |
| C06 | C05 | C04 | H19 | 45.9° | 15.6° |
| C05 | C06 | C07 | H21 | 48.2° | 145.0° |
| C05 | C06 | C07 | H22 | 70.4° | 25.0° |
| C06 | C07 | C08 | H21 | 120.7° | 119.9° |
| C06 | C07 | C08 | H22 | 120.7° | 120.0° |
| C06 | C07 | C08 | C09 | 98.2° | 180.0° |
| C07 | C06 | C17 | H9 | 0.2° | 117.2° |
| C07 | C06 | C17 | H10 | 119.8° | 2.8° |
| C07 | C06 | C17 | H11 | 120.2° | 122.8° |
| C07 | C06 | C05 | H20 | 0.0° | 5.3° |
| C06 | C07 | H21 | H22 | 117.8° | 120.0° |
| C06 | C07 | C08 | H23 | 141.5° | 60.0° |
| C06 | C07 | C08 | H24 | 22.1° | 60.0° |
| C18 | C10 | C09 | C08 | 1.1° | 5.5° |
| C18 | C10 | C09 | C11 | 178.2° | 179.7° |
| C18 | C10 | C11 | C12 | 74.5° | 84.7° |
| C18 | C10 | C11 | H1 | 46.0° | 35.3° |
| C18 | C10 | C11 | H2 | 165.0° | 155.3° |
| C10 | C18 | H12 | H13 | 120.0° | 120.0° |
| C10 | C18 | H12 | H14 | 120.0° | 119.9° |
| C10 | C18 | H13 | H14 | 120.0° | 120.0° |
| C18 | C10 | C09 | H25 | 178.9° | 174.5° |
| C07 | C08 | C09 | H23 | 120.3° | 120.0° |
| C07 | C08 | C09 | H24 | 120.3° | 120.0° |
| C07 | C08 | C09 | C10 | 114.5° | 121.4° |
| C08 | C07 | H21 | H22 | 117.9° | 120.0° |
| C07 | C08 | H23 | H24 | 119.2° | 120.0° |
| C07 | C08 | C09 | H25 | 65.5° | 58.6° |
| C08 | C09 | C10 | H25 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 179.3° | 174.7° |
| C09 | C08 | C07 | H21 | 22.5° | 60.0° |
| C09 | C08 | C07 | H22 | 141.1° | 60.0° |
| C09 | C08 | H23 | H24 | 119.1° | 120.0° |
| C09 | C10 | C11 | C12 | 107.1° | 95.0° |
| C09 | C10 | C11 | H1 | 132.4° | 145.0° |
| C09 | C10 | C11 | H2 | 13.3° | 25.0° |
| C09 | C10 | C18 | H12 | 180.0° | 64.7° |
| C09 | C10 | C18 | H13 | 60.0° | 175.3° |
| C09 | C10 | C18 | H14 | 60.0° | 55.2° |
| C10 | C09 | C08 | H23 | 125.2° | 1.3° |
| C10 | C09 | C08 | H24 | 5.8° | 118.7° |
| C10 | C11 | C12 | H1 | 120.5° | 120.0° |
| C10 | C11 | C12 | H2 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 130.2° | 180.0° |
| C10 | C11 | H1 | H2 | 118.6° | 120.0° |
| C10 | C11 | C12 | H3 | 9.9° | 60.0° |
| C10 | C11 | C12 | H4 | 109.6° | 60.0° |
| C11 | C10 | C18 | H12 | 1.6° | 115.5° |
| C11 | C10 | C18 | H13 | 121.6° | 4.5° |
| C11 | C10 | C18 | H14 | 118.4° | 124.5° |
| C11 | C10 | C09 | H25 | 0.7° | 5.3° |
| C11 | C12 | C13 | H3 | 120.3° | 120.1° |
| C11 | C12 | C13 | H4 | 120.2° | 120.0° |
| C11 | C12 | C13 | O20 | 5.8° | 116.3° |
| C11 | C12 | C13 | C14 | 74.5° | 177.6° |
| C12 | C11 | H1 | H2 | 118.6° | 120.0° |
| C11 | C12 | H3 | H4 | 119.2° | 120.0° |
| C11 | C12 | C13 | H5 | 140.5° | 30.5° |
| C12 | C13 | O20 | C14 | 118.3° | 106.9° |
| C12 | C13 | O20 | H5 | 133.8° | 146.2° |
| C12 | C13 | C14 | H5 | 144.5° | 146.4° |
| C12 | C13 | C14 | C19 | 15.0° | 0.1° |
| C12 | C13 | C14 | C15 | 150.7° | 146.3° |
| C13 | C12 | C11 | H1 | 109.3° | 60.0° |
| C13 | C12 | C11 | H2 | 9.8° | 60.0° |
| C13 | C12 | H3 | H4 | 119.2° | 119.9° |
| O20 | C13 | C14 | H5 | 108.7° | 106.8° |
| C13 | O20 | C14 | C19 | 120.6° | 106.8° |
| O20 | C13 | C14 | C15 | 102.6° | 106.8° |
| O20 | C13 | C12 | H3 | 126.1° | 3.7° |
| O20 | C13 | C12 | H4 | 114.4° | 123.7° |
| C13 | C14 | C19 | C15 | 165.7° | 146.9° |
| C14 | C13 | C12 | H3 | 45.7° | 62.3° |
| C14 | C13 | C12 | H4 | 165.2° | 57.6° |
| C13 | C14 | C15 | H6 | 180.0° | 60.1° |
| C13 | C14 | C15 | H7 | 60.0° | 180.0° |
| C13 | C14 | C15 | H8 | 60.0° | 60.0° |
| C13 | C14 | C19 | H26 | 180.0° | 59.9° |
| C13 | C14 | C19 | H27 | 60.0° | 180.0° |
| C13 | C14 | C19 | H28 | 60.0° | 60.0° |
| O20 | C14 | C19 | C15 | 133.1° | 147.0° |
| O20 | C14 | C15 | H6 | 119.0° | 6.0° |
| O20 | C14 | C15 | H7 | 121.0° | 114.0° |
| O20 | C14 | C15 | H8 | 1.0° | 126.0° |
| O20 | C14 | C19 | H26 | 118.8° | 126.0° |
| O20 | C14 | C19 | H27 | 1.2° | 113.9° |
| O20 | C14 | C19 | H28 | 121.2° | 6.1° |
| C19 | C14 | C13 | H5 | 159.5° | 146.3° |
| C19 | C14 | C15 | H6 | 12.7° | 153.0° |
| C19 | C14 | C15 | H7 | 107.3° | 33.1° |
| C19 | C14 | C15 | H8 | 132.8° | 87.0° |
| C14 | C19 | H26 | H27 | 120.0° | 120.0° |
| C14 | C19 | H26 | H28 | 120.0° | 119.9° |
| C14 | C19 | H27 | H28 | 120.0° | 120.0° |
| C15 | C14 | C13 | H5 | 6.1° | 0.1° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C15 | C14 | C19 | H26 | 14.3° | 87.0° |
| C15 | C14 | C19 | H27 | 134.3° | 33.1° |
| C15 | C14 | C19 | H28 | 105.7° | 153.1° |
| H1 | C11 | C12 | H3 | 130.4° | 180.0° |
| H1 | C11 | C12 | H4 | 10.9° | 60.0° |
| H2 | C11 | C12 | H3 | 110.5° | 60.0° |
| H2 | C11 | C12 | H4 | 130.0° | 180.0° |
| H3 | C12 | C13 | H5 | 99.2° | 150.6° |
| H4 | C12 | C13 | H5 | 20.3° | 89.5° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | H10 | H11 | 120.0° | 120.0° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H15 | C01 | H16 | H17 | 120.0° | 119.9° |
| H18 | C04 | C05 | H20 | 106.5° | 75.6° |
| H19 | C04 | C05 | H20 | 134.0° | 164.4° |
| H21 | C07 | C08 | H23 | 97.8° | 179.9° |
| H21 | C07 | C08 | H24 | 142.8° | 60.0° |
| H22 | C07 | C08 | H23 | 20.8° | 60.0° |
| H22 | C07 | C08 | H24 | 98.6° | 180.0° |
| H23 | C08 | C09 | H25 | 54.8° | 178.6° |
| H24 | C08 | C09 | H25 | 174.2° | 61.3° |
| H26 | C19 | H27 | H28 | 120.0° | 120.0° |
