4ON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| F06 | C05 | sing | 1.40Å | 1.45Å | |
| C05 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| O17 | C16 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C14 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.40Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.08Å | 1.08Å | |
| O17 | H28 | sing | 0.97Å | 0.95Å | |
| O20 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.2° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C01 | C02 | H10 | 108.8° | 109.4° |
| C01 | C02 | H11 | 108.8° | 109.5° |
| C02 | C03 | C04 | 112.6° | 109.5° |
| C03 | C02 | H10 | 108.8° | 109.4° |
| C03 | C02 | H11 | 108.8° | 109.5° |
| C02 | C03 | H12 | 108.7° | 109.4° |
| C02 | C03 | H13 | 108.7° | 109.5° |
| C03 | C04 | C05 | 115.0° | 109.4° |
| C04 | C03 | H12 | 108.7° | 109.4° |
| C04 | C03 | H13 | 108.7° | 109.5° |
| C03 | C04 | H14 | 108.1° | 109.4° |
| C03 | C04 | H15 | 108.1° | 109.5° |
| C04 | C05 | F06 | 106.3° | 109.5° |
| C04 | C05 | C07 | 114.9° | 109.5° |
| C05 | C04 | H14 | 108.1° | 109.4° |
| C05 | C04 | H15 | 108.0° | 109.5° |
| C04 | C05 | H16 | 109.0° | 109.5° |
| F06 | C05 | C07 | 107.9° | 109.5° |
| F06 | C05 | H16 | 110.0° | 109.5° |
| C05 | C07 | C08 | 117.6° | 109.5° |
| C07 | C05 | H16 | 108.8° | 109.5° |
| C05 | C07 | H17 | 107.4° | 109.5° |
| C05 | C07 | H18 | 107.4° | 109.4° |
| C07 | C08 | C09 | 114.4° | 109.5° |
| C08 | C07 | H17 | 107.4° | 109.5° |
| C08 | C07 | H18 | 107.4° | 109.5° |
| C07 | C08 | H19 | 108.2° | 109.5° |
| C07 | C08 | H20 | 108.3° | 109.5° |
| C08 | C09 | C10 | 113.9° | 109.5° |
| C09 | C08 | H19 | 108.3° | 109.4° |
| C09 | C08 | H20 | 108.2° | 109.4° |
| C08 | C09 | H21 | 108.4° | 109.5° |
| C08 | C09 | H22 | 108.4° | 109.5° |
| C09 | C10 | C11 | 113.6° | 109.5° |
| C09 | C10 | H1 | 108.4° | 109.5° |
| C09 | C10 | H2 | 108.4° | 109.5° |
| C10 | C09 | H21 | 108.4° | 109.5° |
| C10 | C09 | H22 | 108.4° | 109.5° |
| O17 | C16 | C15 | 119.1° | 120.0° |
| O17 | C16 | C18 | 120.0° | 120.0° |
| C16 | O17 | H28 | 109.5° | 113.9° |
| C10 | C11 | C13 | 114.4° | 109.5° |
| C10 | C11 | C12 | 108.2° | 109.5° |
| C11 | C10 | H1 | 108.4° | 109.4° |
| C11 | C10 | H2 | 108.5° | 109.4° |
| C10 | C11 | H23 | 108.3° | 109.5° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C15 | C16 | C18 | 120.9° | 120.0° |
| C16 | C15 | H5 | 119.7° | 120.0° |
| C15 | C14 | C13 | 120.3° | 119.9° |
| C15 | C14 | C21 | 118.6° | 120.1° |
| C14 | C15 | H5 | 119.8° | 120.0° |
| C16 | C18 | C19 | 119.1° | 119.9° |
| C16 | C18 | H27 | 120.4° | 120.1° |
| C11 | C13 | C14 | 116.4° | 109.5° |
| C13 | C11 | C12 | 108.7° | 109.5° |
| C11 | C13 | H3 | 107.7° | 109.5° |
| C11 | C13 | H4 | 107.7° | 109.5° |
| C13 | C11 | H23 | 108.4° | 109.5° |
| C13 | C14 | C21 | 121.0° | 119.9° |
| C14 | C13 | H3 | 107.7° | 109.4° |
| C14 | C13 | H4 | 107.7° | 109.4° |
| C12 | C11 | H23 | 108.9° | 109.5° |
| C11 | C12 | H24 | 109.5° | 109.5° |
| C11 | C12 | H25 | 109.5° | 109.5° |
| C11 | C12 | H26 | 109.5° | 109.5° |
| C14 | C21 | C19 | 120.3° | 120.1° |
| C14 | C21 | H6 | 119.9° | 120.0° |
| C18 | C19 | C21 | 120.6° | 119.9° |
| C18 | C19 | O20 | 121.7° | 120.1° |
| C19 | C18 | H27 | 120.4° | 120.0° |
| C21 | C19 | O20 | 117.7° | 120.0° |
| C19 | C21 | H6 | 119.8° | 120.0° |
| C19 | O20 | H29 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.4° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C02 | H11 | 109.5° | 109.4° |
| H12 | C03 | H13 | 109.5° | 109.5° |
| H14 | C04 | H15 | 109.5° | 109.5° |
| H17 | C07 | H18 | 109.5° | 109.4° |
| H19 | C08 | H20 | 109.4° | 109.4° |
| H21 | C09 | H22 | 109.5° | 109.4° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| H24 | C12 | H26 | 109.5° | 109.5° |
| H25 | C12 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H10 | 120.4° | 120.0° |
| C01 | C02 | C03 | H11 | 120.4° | 120.1° |
| C01 | C02 | C03 | C04 | 161.2° | 180.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.1° |
| C01 | C02 | H10 | H11 | 118.7° | 120.0° |
| C01 | C02 | C03 | H12 | 78.3° | 60.1° |
| C01 | C02 | C03 | H13 | 40.8° | 60.0° |
| C02 | C03 | C04 | H12 | 120.4° | 119.9° |
| C02 | C03 | C04 | H13 | 120.4° | 120.0° |
| C02 | C03 | C04 | C05 | 175.1° | 180.0° |
| C03 | C02 | C01 | H7 | 180.0° | 60.1° |
| C03 | C02 | C01 | H8 | 60.0° | 180.0° |
| C03 | C02 | C01 | H9 | 60.0° | 59.9° |
| C03 | C02 | H10 | H11 | 118.7° | 120.0° |
| C02 | C03 | H12 | H13 | 118.5° | 120.0° |
| C02 | C03 | C04 | H14 | 54.3° | 60.1° |
| C02 | C03 | C04 | H15 | 64.1° | 60.0° |
| C03 | C04 | C05 | H14 | 120.8° | 119.9° |
| C03 | C04 | C05 | H15 | 120.8° | 120.0° |
| C03 | C04 | C05 | F06 | 111.9° | 65.0° |
| C03 | C04 | C05 | C07 | 128.9° | 175.0° |
| C04 | C03 | C02 | H10 | 40.8° | 60.0° |
| C04 | C03 | C02 | H11 | 78.4° | 59.9° |
| C04 | C03 | H12 | H13 | 118.6° | 120.1° |
| C03 | C04 | H14 | H15 | 117.5° | 120.0° |
| C03 | C04 | C05 | H16 | 6.7° | 55.0° |
| C04 | C05 | F06 | C07 | 123.7° | 120.0° |
| C04 | C05 | F06 | H16 | 117.8° | 120.0° |
| C04 | C05 | C07 | H16 | 122.4° | 120.0° |
| C04 | C05 | C07 | C08 | 164.7° | 174.9° |
| C05 | C04 | C03 | H12 | 64.4° | 60.1° |
| C05 | C04 | C03 | H13 | 54.7° | 60.0° |
| C05 | C04 | H14 | H15 | 117.4° | 120.1° |
| C04 | C05 | C07 | H17 | 43.5° | 65.0° |
| C04 | C05 | C07 | H18 | 74.2° | 54.9° |
| F06 | C05 | C07 | H16 | 119.3° | 120.0° |
| F06 | C05 | C07 | C08 | 46.4° | 65.0° |
| F06 | C05 | C04 | H14 | 8.9° | 54.9° |
| F06 | C05 | C04 | H15 | 127.3° | 175.0° |
| F06 | C05 | C07 | H17 | 74.8° | 55.0° |
| F06 | C05 | C07 | H18 | 167.5° | 175.0° |
| C05 | C07 | C08 | H17 | 121.2° | 120.1° |
| C05 | C07 | C08 | H18 | 121.2° | 120.0° |
| C05 | C07 | C08 | C09 | 147.3° | 180.0° |
| C07 | C05 | C04 | H14 | 110.2° | 65.1° |
| C07 | C05 | C04 | H15 | 8.1° | 55.0° |
| C05 | C07 | H17 | H18 | 116.3° | 119.9° |
| C05 | C07 | C08 | H19 | 26.5° | 60.0° |
| C05 | C07 | C08 | H20 | 92.0° | 60.0° |
| C07 | C08 | C09 | H19 | 120.7° | 120.1° |
| C07 | C08 | C09 | H20 | 120.8° | 120.0° |
| C07 | C08 | C09 | C10 | 103.2° | 180.0° |
| C08 | C07 | C05 | H16 | 73.0° | 54.9° |
| C08 | C07 | H17 | H18 | 116.3° | 120.0° |
| C07 | C08 | H19 | H20 | 117.8° | 120.0° |
| C07 | C08 | C09 | H21 | 17.4° | 60.0° |
| C07 | C08 | C09 | H22 | 136.1° | 60.0° |
| C08 | C09 | C10 | H21 | 120.6° | 120.1° |
| C08 | C09 | C10 | H22 | 120.7° | 120.0° |
| C08 | C09 | C10 | C11 | 117.5° | 180.0° |
| C08 | C09 | C10 | H1 | 3.1° | 60.0° |
| C08 | C09 | C10 | H2 | 121.8° | 60.0° |
| C09 | C08 | C07 | H17 | 91.5° | 59.9° |
| C09 | C08 | C07 | H18 | 26.1° | 60.0° |
| C09 | C08 | H19 | H20 | 117.8° | 119.9° |
| C08 | C09 | H21 | H22 | 118.0° | 120.0° |
| C09 | C10 | C11 | H1 | 120.6° | 120.1° |
| C09 | C10 | C11 | H2 | 120.6° | 120.1° |
| C09 | C10 | C11 | C13 | 121.5° | 175.0° |
| C09 | C10 | C11 | C12 | 117.3° | 65.0° |
| C09 | C10 | H1 | H2 | 118.1° | 120.1° |
| C10 | C09 | C08 | H19 | 136.0° | 59.9° |
| C10 | C09 | C08 | H20 | 17.5° | 59.9° |
| C10 | C09 | H21 | H22 | 118.0° | 120.0° |
| C09 | C10 | C11 | H23 | 0.6° | 55.0° |
| O17 | C16 | C15 | C18 | 179.9° | 180.0° |
| O17 | C16 | C15 | C14 | 179.5° | 180.0° |
| O17 | C16 | C18 | C19 | 179.9° | 179.9° |
| O17 | C16 | C15 | H5 | 0.5° | 0.3° |
| O17 | C16 | C18 | H27 | 0.1° | 0.0° |
| C10 | C11 | C13 | C12 | 120.9° | 120.0° |
| C10 | C11 | C13 | H23 | 120.9° | 120.0° |
| C10 | C11 | C13 | C14 | 147.0° | 175.0° |
| C10 | C11 | C12 | H23 | 117.5° | 120.0° |
| C11 | C10 | H1 | H2 | 118.1° | 119.9° |
| C10 | C11 | C13 | H3 | 26.0° | 55.0° |
| C10 | C11 | C13 | H4 | 92.0° | 65.0° |
| C11 | C10 | C09 | H21 | 121.8° | 59.9° |
| C11 | C10 | C09 | H22 | 3.2° | 60.0° |
| C10 | C11 | C12 | H24 | 180.0° | 60.0° |
| C10 | C11 | C12 | H25 | 60.0° | 180.0° |
| C10 | C11 | C12 | H26 | 60.0° | 60.0° |
| C16 | C15 | C14 | H5 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C16 | C15 | C14 | C21 | 0.8° | 0.0° |
| C15 | C16 | C18 | C19 | 0.0° | 0.0° |
| C15 | C16 | C18 | H27 | 180.0° | 180.0° |
| C15 | C16 | O17 | H28 | 180.0° | 90.0° |
| C14 | C15 | C16 | C18 | 0.4° | 0.0° |
| C15 | C14 | C13 | C11 | 70.1° | 90.0° |
| C15 | C14 | C13 | C21 | 178.9° | 180.0° |
| C15 | C14 | C21 | C19 | 0.7° | 0.0° |
| C15 | C14 | C13 | H3 | 50.9° | 30.0° |
| C15 | C14 | C13 | H4 | 168.9° | 150.0° |
| C15 | C14 | C21 | H6 | 179.3° | 179.9° |
| C16 | C18 | C19 | H27 | 180.0° | 179.9° |
| C16 | C18 | C19 | C21 | 0.1° | 0.0° |
| C16 | C18 | C19 | O20 | 180.0° | 180.0° |
| C18 | C16 | C15 | H5 | 179.6° | 179.7° |
| C18 | C16 | O17 | H28 | 0.1° | 90.0° |
| C11 | C13 | C14 | H3 | 121.0° | 120.0° |
| C11 | C13 | C14 | H4 | 121.0° | 120.0° |
| C13 | C11 | C12 | H23 | 117.8° | 120.0° |
| C11 | C13 | C14 | C21 | 108.8° | 90.0° |
| C13 | C11 | C10 | H1 | 0.9° | 54.9° |
| C13 | C11 | C10 | H2 | 117.9° | 65.0° |
| C11 | C13 | H3 | H4 | 116.8° | 120.1° |
| C13 | C11 | C12 | H24 | 55.3° | 180.0° |
| C13 | C11 | C12 | H25 | 64.7° | 59.9° |
| C13 | C11 | C12 | H26 | 175.3° | 60.0° |
| C14 | C13 | C11 | C12 | 92.1° | 65.0° |
| C13 | C14 | C21 | C19 | 179.6° | 180.0° |
| C14 | C13 | H3 | H4 | 116.8° | 119.9° |
| C13 | C14 | C15 | H5 | 0.3° | 0.3° |
| C13 | C14 | C21 | H6 | 0.4° | 0.1° |
| C14 | C13 | C11 | H23 | 26.1° | 55.0° |
| C12 | C11 | C10 | H1 | 122.1° | 175.0° |
| C12 | C11 | C10 | H2 | 3.4° | 55.1° |
| C12 | C11 | C13 | H3 | 146.9° | 175.0° |
| C12 | C11 | C13 | H4 | 28.9° | 55.0° |
| C11 | C12 | H24 | H25 | 120.0° | 120.1° |
| C11 | C12 | H24 | H26 | 120.0° | 120.0° |
| C11 | C12 | H25 | H26 | 120.0° | 120.0° |
| C14 | C21 | C19 | C18 | 0.2° | 0.0° |
| C14 | C21 | C19 | H6 | 180.0° | 179.9° |
| C14 | C21 | C19 | O20 | 179.6° | 180.0° |
| C21 | C14 | C13 | H3 | 130.2° | 150.0° |
| C21 | C14 | C13 | H4 | 12.2° | 30.0° |
| C21 | C14 | C15 | H5 | 179.2° | 179.7° |
| C18 | C19 | C21 | O20 | 179.9° | 179.9° |
| C18 | C19 | C21 | H6 | 179.8° | 179.9° |
| C18 | C19 | O20 | H29 | 180.0° | 90.1° |
| C21 | C19 | C18 | H27 | 179.9° | 180.0° |
| C21 | C19 | O20 | H29 | 0.1° | 90.0° |
| O20 | C19 | C21 | H6 | 0.4° | 0.0° |
| O20 | C19 | C18 | H27 | 0.0° | 0.1° |
| H1 | C10 | C09 | H21 | 117.5° | 60.1° |
| H1 | C10 | C09 | H22 | 123.8° | 180.0° |
| H1 | C10 | C11 | H23 | 120.0° | 65.1° |
| H2 | C10 | C09 | H21 | 1.2° | 179.9° |
| H2 | C10 | C09 | H22 | 117.5° | 60.0° |
| H2 | C10 | C11 | H23 | 121.2° | 175.0° |
| H3 | C13 | C11 | H23 | 94.9° | 65.0° |
| H4 | C13 | C11 | H23 | 147.1° | 175.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | C02 | H10 | 59.6° | NaN° |
| H7 | C01 | C02 | H11 | 59.6° | 60.0° |
| H8 | C01 | C02 | H10 | 60.4° | 60.0° |
| H8 | C01 | C02 | H11 | 179.6° | 60.0° |
| H9 | C01 | C02 | H10 | 179.6° | 60.0° |
| H9 | C01 | C02 | H11 | 60.4° | 180.0° |
| H10 | C02 | C03 | H12 | 161.3° | 180.0° |
| H10 | C02 | C03 | H13 | 79.7° | 60.0° |
| H11 | C02 | C03 | H12 | 42.1° | 60.0° |
| H11 | C02 | C03 | H13 | 161.2° | 180.0° |
| H12 | C03 | C04 | H14 | 174.7° | 180.0° |
| H12 | C03 | C04 | H15 | 56.3° | 59.9° |
| H13 | C03 | C04 | H14 | 66.2° | 59.9° |
| H13 | C03 | C04 | H15 | 175.4° | 180.0° |
| H14 | C04 | C05 | H16 | 127.5° | 174.9° |
| H15 | C04 | C05 | H16 | 114.1° | 65.0° |
| H16 | C05 | C07 | H17 | 165.9° | 175.0° |
| H16 | C05 | C07 | H18 | 48.2° | 65.1° |
| H17 | C07 | C08 | H19 | 147.7° | 180.0° |
| H17 | C07 | C08 | H20 | 29.2° | 60.0° |
| H18 | C07 | C08 | H19 | 94.6° | 60.0° |
| H18 | C07 | C08 | H20 | 146.9° | 180.0° |
| H19 | C08 | C09 | H21 | 103.3° | 60.1° |
| H19 | C08 | C09 | H22 | 15.4° | 179.9° |
| H20 | C08 | C09 | H21 | 138.2° | 180.0° |
| H20 | C08 | C09 | H22 | 103.1° | 60.1° |
| H23 | C11 | C12 | H24 | 62.5° | 60.0° |
| H23 | C11 | C12 | H25 | 177.5° | 60.1° |
| H23 | C11 | C12 | H26 | 57.5° | 180.0° |
| H24 | C12 | H25 | H26 | 120.0° | 120.0° |
