3IV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | doub | 1.31Å | 1.31Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C02 | H16 | sing | 1.09Å | 1.10Å | |
| C02 | H17 | sing | 1.09Å | 1.10Å | |
| C03 | H18 | sing | 1.09Å | 1.10Å | |
| C03 | H19 | sing | 1.09Å | 1.10Å | |
| C04 | H20 | sing | 1.09Å | 1.10Å | |
| C04 | H21 | sing | 1.09Å | 1.10Å | |
| C05 | H22 | sing | 1.08Å | 1.08Å | |
| C06 | H23 | sing | 1.08Å | 1.08Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C08 | H27 | sing | 1.09Å | 1.10Å | |
| C09 | H28 | sing | 1.09Å | 1.10Å | |
| C09 | H29 | sing | 1.09Å | 1.10Å | |
| O18 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C16 | C15 | 119.8° | 120.0° |
| O17 | C16 | O18 | 119.7° | 120.0° |
| C15 | C16 | O18 | 120.6° | 120.0° |
| C16 | C15 | C14 | 112.9° | 109.5° |
| C16 | C15 | H11 | 108.6° | 109.4° |
| C16 | C15 | H12 | 108.6° | 109.5° |
| C16 | O18 | H30 | 109.5° | 117.0° |
| C15 | C14 | C13 | 113.0° | 109.5° |
| C15 | C14 | H7 | 108.6° | 109.5° |
| C15 | C14 | H8 | 108.6° | 109.5° |
| C14 | C15 | H11 | 108.6° | 109.5° |
| C14 | C15 | H12 | 108.6° | 109.5° |
| C14 | C13 | C12 | 113.4° | 109.5° |
| C14 | C13 | H5 | 108.5° | 109.5° |
| C14 | C13 | H6 | 108.5° | 109.4° |
| C13 | C14 | H7 | 108.6° | 109.4° |
| C13 | C14 | H8 | 108.6° | 109.5° |
| C13 | C12 | C11 | 112.3° | 109.5° |
| C12 | C13 | H5 | 108.5° | 109.5° |
| C12 | C13 | H6 | 108.5° | 109.5° |
| C13 | C12 | H9 | 108.8° | 109.5° |
| C13 | C12 | H10 | 108.8° | 109.5° |
| C12 | C11 | C10 | 114.1° | 109.5° |
| C12 | C11 | H3 | 108.3° | 109.5° |
| C12 | C11 | H4 | 108.3° | 109.5° |
| C11 | C12 | H9 | 108.8° | 109.5° |
| C11 | C12 | H10 | 108.7° | 109.4° |
| C11 | C10 | C09 | 113.5° | 109.5° |
| C11 | C10 | H1 | 108.5° | 109.5° |
| C11 | C10 | H2 | 108.5° | 109.5° |
| C10 | C11 | H3 | 108.3° | 109.5° |
| C10 | C11 | H4 | 108.3° | 109.4° |
| C10 | C09 | C08 | 111.5° | 109.5° |
| C09 | C10 | H1 | 108.4° | 109.4° |
| C09 | C10 | H2 | 108.5° | 109.5° |
| C10 | C09 | H28 | 109.0° | 109.5° |
| C10 | C09 | H29 | 109.0° | 109.5° |
| C09 | C08 | C07 | 111.8° | 109.5° |
| C09 | C08 | H26 | 108.9° | 109.5° |
| C09 | C08 | H27 | 108.9° | 109.4° |
| C08 | C09 | H28 | 109.0° | 109.4° |
| C08 | C09 | H29 | 108.9° | 109.5° |
| C08 | C07 | C06 | 110.4° | 109.4° |
| C08 | C07 | H24 | 109.2° | 109.5° |
| C08 | C07 | H25 | 109.2° | 109.5° |
| C07 | C08 | H26 | 108.9° | 109.5° |
| C07 | C08 | H27 | 108.9° | 109.5° |
| C07 | C06 | C05 | 118.7° | 120.0° |
| C07 | C06 | H23 | 120.6° | 120.0° |
| C06 | C07 | H24 | 109.2° | 109.5° |
| C06 | C07 | H25 | 109.3° | 109.4° |
| C06 | C05 | C04 | 120.0° | 120.0° |
| C06 | C05 | H22 | 120.0° | 120.0° |
| C05 | C06 | H23 | 120.6° | 120.0° |
| C05 | C04 | C03 | 109.9° | 109.5° |
| C05 | C04 | H20 | 109.4° | 109.5° |
| C05 | C04 | H21 | 109.3° | 109.5° |
| C04 | C05 | H22 | 120.0° | 120.0° |
| C04 | C03 | C02 | 111.3° | 109.5° |
| C04 | C03 | H18 | 109.0° | 109.5° |
| C04 | C03 | H19 | 109.0° | 109.5° |
| C03 | C04 | H20 | 109.4° | 109.5° |
| C03 | C04 | H21 | 109.4° | 109.5° |
| C03 | C02 | C01 | 111.6° | 109.5° |
| C03 | C02 | H16 | 108.9° | 109.5° |
| C03 | C02 | H17 | 108.9° | 109.4° |
| C02 | C03 | H18 | 109.0° | 109.5° |
| C02 | C03 | H19 | 109.0° | 109.4° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C02 | C01 | H14 | 109.4° | 109.5° |
| C02 | C01 | H15 | 109.4° | 109.5° |
| C01 | C02 | H16 | 108.9° | 109.5° |
| C01 | C02 | H17 | 108.9° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H13 | C01 | H15 | 109.5° | 109.5° |
| H14 | C01 | H15 | 109.5° | 109.4° |
| H16 | C02 | H17 | 109.5° | 109.5° |
| H18 | C03 | H19 | 109.5° | 109.5° |
| H20 | C04 | H21 | 109.5° | 109.4° |
| H24 | C07 | H25 | 109.5° | 109.5° |
| H26 | C08 | H27 | 109.5° | 109.4° |
| H28 | C09 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C16 | C15 | O18 | 179.7° | 180.0° |
| O17 | C16 | C15 | C14 | 135.7° | 0.0° |
| O17 | C16 | C15 | H11 | 103.7° | 120.0° |
| O17 | C16 | C15 | H12 | 15.2° | 120.0° |
| O17 | C16 | O18 | H30 | 0.0° | 0.1° |
| C16 | C15 | C14 | H11 | 120.5° | 120.0° |
| C16 | C15 | C14 | H12 | 120.5° | 120.0° |
| C16 | C15 | C14 | C13 | 178.7° | 180.0° |
| C16 | C15 | C14 | H7 | 58.2° | 60.0° |
| C16 | C15 | C14 | H8 | 60.7° | 60.0° |
| C16 | C15 | H11 | H12 | 118.4° | 120.0° |
| C15 | C16 | O18 | H30 | 179.7° | 180.0° |
| O18 | C16 | C15 | C14 | 44.0° | 180.0° |
| O18 | C16 | C15 | H11 | 76.6° | 60.0° |
| O18 | C16 | C15 | H12 | 164.5° | 60.0° |
| C15 | C14 | C13 | H7 | 120.5° | 119.9° |
| C15 | C14 | C13 | H8 | 120.5° | 120.1° |
| C15 | C14 | C13 | C12 | 148.0° | 180.0° |
| C15 | C14 | C13 | H5 | 27.5° | 59.9° |
| C15 | C14 | C13 | H6 | 91.4° | 60.1° |
| C15 | C14 | H7 | H8 | 118.4° | 120.1° |
| C14 | C15 | H11 | H12 | 118.4° | 120.1° |
| C14 | C13 | C12 | H5 | 120.6° | 120.1° |
| C14 | C13 | C12 | H6 | 120.6° | 119.9° |
| C14 | C13 | C12 | C11 | 27.6° | 179.9° |
| C14 | C13 | H5 | H6 | 118.2° | 119.9° |
| C13 | C14 | H7 | H8 | 118.4° | 120.0° |
| C14 | C13 | C12 | H9 | 148.1° | 60.1° |
| C14 | C13 | C12 | H10 | 92.7° | 60.0° |
| C13 | C14 | C15 | H11 | 60.8° | 60.1° |
| C13 | C14 | C15 | H12 | 58.2° | 60.0° |
| C13 | C12 | C11 | H9 | 120.4° | 120.0° |
| C13 | C12 | C11 | H10 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 157.3° | 179.9° |
| C13 | C12 | C11 | H3 | 36.6° | 60.0° |
| C13 | C12 | C11 | H4 | 82.1° | 60.0° |
| C12 | C13 | H5 | H6 | 118.2° | 120.0° |
| C12 | C13 | C14 | H7 | 91.4° | 60.1° |
| C12 | C13 | C14 | H8 | 27.5° | 59.9° |
| C13 | C12 | H9 | H10 | 118.7° | 120.1° |
| C12 | C11 | C10 | H3 | 120.7° | 120.0° |
| C12 | C11 | C10 | H4 | 120.7° | 120.0° |
| C12 | C11 | C10 | C09 | 81.3° | 180.0° |
| C12 | C11 | C10 | H1 | 39.3° | 60.0° |
| C12 | C11 | C10 | H2 | 158.0° | 60.0° |
| C12 | C11 | H3 | H4 | 117.9° | 120.0° |
| C11 | C12 | C13 | H5 | 92.9° | 60.0° |
| C11 | C12 | C13 | H6 | 148.2° | 60.0° |
| C11 | C12 | H9 | H10 | 118.7° | 120.0° |
| C11 | C10 | C09 | H1 | 120.6° | 120.0° |
| C11 | C10 | C09 | H2 | 120.6° | 120.1° |
| C11 | C10 | C09 | C08 | 152.8° | 180.0° |
| C11 | C10 | H1 | H2 | 118.2° | 120.1° |
| C10 | C11 | H3 | H4 | 117.9° | 120.0° |
| C10 | C11 | C12 | H9 | 82.3° | 60.0° |
| C10 | C11 | C12 | H10 | 36.8° | 60.0° |
| C11 | C10 | C09 | H28 | 32.5° | 60.0° |
| C11 | C10 | C09 | H29 | 86.9° | 60.0° |
| C10 | C09 | C08 | H28 | 120.3° | 120.0° |
| C10 | C09 | C08 | H29 | 120.3° | 120.0° |
| C10 | C09 | C08 | C07 | 117.4° | 180.0° |
| C09 | C10 | H1 | H2 | 118.2° | 120.0° |
| C09 | C10 | C11 | H3 | 158.0° | 60.0° |
| C09 | C10 | C11 | H4 | 39.4° | 60.0° |
| C10 | C09 | C08 | H26 | 122.3° | 59.9° |
| C10 | C09 | C08 | H27 | 3.0° | 60.0° |
| C10 | C09 | H28 | H29 | 119.1° | 120.0° |
| C09 | C08 | C07 | H26 | 120.3° | 120.0° |
| C09 | C08 | C07 | H27 | 120.3° | 119.9° |
| C09 | C08 | C07 | C06 | 172.2° | 180.0° |
| C08 | C09 | C10 | H1 | 86.6° | 60.0° |
| C08 | C09 | C10 | H2 | 32.2° | 59.9° |
| C09 | C08 | C07 | H24 | 52.0° | 60.0° |
| C09 | C08 | C07 | H25 | 67.7° | 60.1° |
| C09 | C08 | H26 | H27 | 118.9° | 119.9° |
| C08 | C09 | H28 | H29 | 119.1° | 120.0° |
| C08 | C07 | C06 | H24 | 120.1° | 120.0° |
| C08 | C07 | C06 | H25 | 120.2° | 120.0° |
| C08 | C07 | C06 | C05 | 140.1° | 125.0° |
| C08 | C07 | C06 | H23 | 39.9° | 55.1° |
| C08 | C07 | H24 | H25 | 119.6° | 120.1° |
| C07 | C08 | H26 | H27 | 118.9° | 120.0° |
| C07 | C08 | C09 | H28 | 2.9° | 60.0° |
| C07 | C08 | C09 | H29 | 122.3° | 60.0° |
| C07 | C06 | C05 | H23 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C07 | C06 | C05 | H22 | 0.1° | 0.0° |
| C06 | C07 | H24 | H25 | 119.6° | 120.0° |
| C06 | C07 | C08 | H26 | 67.5° | 60.0° |
| C06 | C07 | C08 | H27 | 51.8° | 60.0° |
| C06 | C05 | C04 | H22 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 170.8° | 125.0° |
| C06 | C05 | C04 | H20 | 50.7° | 5.0° |
| C06 | C05 | C04 | H21 | 69.1° | 115.0° |
| C05 | C06 | C07 | H24 | 99.8° | 115.0° |
| C05 | C06 | C07 | H25 | 19.9° | 5.0° |
| C05 | C04 | C03 | H20 | 120.1° | 120.0° |
| C05 | C04 | C03 | H21 | 120.0° | 120.0° |
| C05 | C04 | C03 | C02 | 117.4° | 180.0° |
| C05 | C04 | C03 | H18 | 2.9° | 60.0° |
| C05 | C04 | C03 | H19 | 122.3° | 60.0° |
| C05 | C04 | H20 | H21 | 119.8° | 120.0° |
| C04 | C05 | C06 | H23 | 0.1° | 0.0° |
| C04 | C03 | C02 | H18 | 120.3° | 120.1° |
| C04 | C03 | C02 | H19 | 120.3° | 120.0° |
| C04 | C03 | C02 | C01 | 155.8° | 180.0° |
| C04 | C03 | C02 | H16 | 83.9° | 59.9° |
| C04 | C03 | C02 | H17 | 35.4° | 60.1° |
| C04 | C03 | H18 | H19 | 119.2° | 120.0° |
| C03 | C04 | H20 | H21 | 119.8° | 120.0° |
| C03 | C04 | C05 | H22 | 9.2° | 55.0° |
| C03 | C02 | C01 | H16 | 120.3° | 120.1° |
| C03 | C02 | C01 | H17 | 120.3° | 119.9° |
| C03 | C02 | C01 | H13 | 180.0° | 60.0° |
| C03 | C02 | C01 | H14 | 60.0° | 60.0° |
| C03 | C02 | C01 | H15 | 60.0° | 180.0° |
| C03 | C02 | H16 | H17 | 119.0° | 120.0° |
| C02 | C03 | H18 | H19 | 119.1° | 119.9° |
| C02 | C03 | C04 | H20 | 122.5° | 59.9° |
| C02 | C03 | C04 | H21 | 2.6° | 60.0° |
| C02 | C01 | H13 | H14 | 120.0° | 120.0° |
| C02 | C01 | H13 | H15 | 120.0° | 120.0° |
| C02 | C01 | H14 | H15 | 119.9° | 120.0° |
| C01 | C02 | H16 | H17 | 119.0° | 120.0° |
| C01 | C02 | C03 | H18 | 35.5° | 60.0° |
| C01 | C02 | C03 | H19 | 84.0° | 60.0° |
| H1 | C10 | C11 | H3 | 81.4° | 60.0° |
| H1 | C10 | C11 | H4 | 160.0° | 180.0° |
| H1 | C10 | C09 | H28 | 153.1° | 180.0° |
| H1 | C10 | C09 | H29 | 33.7° | 60.0° |
| H2 | C10 | C11 | H3 | 37.4° | 180.0° |
| H2 | C10 | C11 | H4 | 81.3° | 60.0° |
| H2 | C10 | C09 | H28 | 88.1° | 60.0° |
| H2 | C10 | C09 | H29 | 152.4° | 179.9° |
| H3 | C11 | C12 | H9 | 157.0° | 180.0° |
| H3 | C11 | C12 | H10 | 83.8° | 60.1° |
| H4 | C11 | C12 | H9 | 38.3° | 60.0° |
| H4 | C11 | C12 | H10 | 157.5° | 180.0° |
| H5 | C13 | C14 | H7 | 148.0° | 60.1° |
| H5 | C13 | C14 | H8 | 93.0° | 180.0° |
| H5 | C13 | C12 | H9 | 27.5° | 60.0° |
| H5 | C13 | C12 | H10 | 146.7° | 179.9° |
| H6 | C13 | C14 | H7 | 29.1° | 180.0° |
| H6 | C13 | C14 | H8 | 148.1° | 60.0° |
| H6 | C13 | C12 | H9 | 91.4° | 180.0° |
| H6 | C13 | C12 | H10 | 27.8° | 60.0° |
| H7 | C14 | C15 | H11 | 178.7° | 180.0° |
| H7 | C14 | C15 | H12 | 62.3° | 60.0° |
| H8 | C14 | C15 | H11 | 59.8° | 60.0° |
| H8 | C14 | C15 | H12 | 178.7° | 180.0° |
| H13 | C01 | H14 | H15 | 120.0° | 119.9° |
| H13 | C01 | C02 | H16 | 59.7° | 60.0° |
| H13 | C01 | C02 | H17 | 59.7° | 180.0° |
| H14 | C01 | C02 | H16 | 179.7° | 179.9° |
| H14 | C01 | C02 | H17 | 60.4° | 59.9° |
| H15 | C01 | C02 | H16 | 60.3° | 60.0° |
| H15 | C01 | C02 | H17 | 179.7° | 60.0° |
| H16 | C02 | C03 | H18 | 155.8° | 180.0° |
| H16 | C02 | C03 | H19 | 36.4° | 60.0° |
| H17 | C02 | C03 | H18 | 84.8° | 60.0° |
| H17 | C02 | C03 | H19 | 155.7° | 180.0° |
| H18 | C03 | C04 | H20 | 117.2° | NaN° |
| H18 | C03 | C04 | H21 | 122.9° | 60.1° |
| H19 | C03 | C04 | H20 | 2.3° | 60.0° |
| H19 | C03 | C04 | H21 | 117.6° | 179.9° |
| H20 | C04 | C05 | H22 | 129.3° | 175.0° |
| H21 | C04 | C05 | H22 | 110.9° | 65.0° |
| H22 | C05 | C06 | H23 | 179.9° | 179.9° |
| H23 | C06 | C07 | H24 | 80.2° | 64.9° |
| H23 | C06 | C07 | H25 | 160.1° | 175.0° |
| H24 | C07 | C08 | H26 | 172.4° | 179.9° |
| H24 | C07 | C08 | H27 | 68.3° | 59.9° |
| H25 | C07 | C08 | H26 | 52.7° | 60.0° |
| H25 | C07 | C08 | H27 | 172.0° | 180.0° |
| H26 | C08 | C09 | H28 | 117.4° | 60.1° |
| H26 | C08 | C09 | H29 | 2.0° | 179.9° |
| H27 | C08 | C09 | H28 | 123.3° | 180.0° |
| H27 | C08 | C09 | H29 | 117.3° | 60.0° |
