1US
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.78Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| O13 | C04 | sing | 1.36Å | 1.40Å | |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.40Å | |
| O14 | C03 | sing | 1.36Å | 1.40Å | |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.53Å | 34.08Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 0.00Å | |
| C11 | H18 | sing | 1.09Å | 0.00Å | |
| C12 | H19 | sing | 1.09Å | 0.00Å | |
| C12 | H20 | sing | 1.09Å | 0.00Å | |
| C12 | H21 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | H4 | 120.0° | 120.0° |
| C17 | C18 | H14 | 120.1° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H14 | 120.2° | 120.0° |
| C18 | C19 | H15 | 120.0° | 120.0° |
| C17 | C16 | CL1 | 120.9° | 120.0° |
| C17 | C16 | C15 | 120.6° | 119.9° |
| C16 | C17 | H4 | 120.1° | 120.0° |
| C19 | C20 | C15 | 120.1° | 120.0° |
| C19 | C20 | H5 | 119.9° | 120.0° |
| C20 | C19 | H15 | 120.0° | 120.0° |
| CL1 | C16 | C15 | 118.4° | 120.1° |
| C16 | C15 | C20 | 119.6° | 119.9° |
| C16 | C15 | O14 | 117.8° | 120.1° |
| O13 | C04 | C03 | 121.1° | 120.1° |
| O13 | C04 | C05 | 119.0° | 120.1° |
| C04 | O13 | H13 | 109.5° | 114.0° |
| C20 | C15 | O14 | 122.6° | 120.0° |
| C15 | C20 | H5 | 120.0° | 120.1° |
| C15 | O14 | C03 | 113.4° | 118.0° |
| O14 | C03 | C04 | 120.7° | 120.1° |
| O14 | C03 | C02 | 119.4° | 120.0° |
| C03 | C04 | C05 | 119.9° | 119.8° |
| C04 | C03 | C02 | 119.8° | 119.8° |
| C04 | C05 | C06 | 120.2° | 120.0° |
| C04 | C05 | H8 | 119.9° | 120.0° |
| C03 | C02 | C01 | 119.9° | 120.0° |
| C03 | C02 | H7 | 120.1° | 120.0° |
| C05 | C06 | C01 | 120.3° | 120.2° |
| C05 | C06 | C07 | 118.8° | 119.9° |
| C06 | C05 | H8 | 119.9° | 120.0° |
| C02 | C01 | C06 | 119.9° | 120.1° |
| C02 | C01 | H6 | 120.1° | 119.9° |
| C01 | C02 | H7 | 120.0° | 120.0° |
| C01 | C06 | C07 | 120.9° | 119.9° |
| C06 | C01 | H6 | 120.0° | 120.0° |
| C06 | C07 | C08 | 114.7° | 109.5° |
| C06 | C07 | H9 | 108.2° | 109.5° |
| C06 | C07 | H10 | 108.2° | 109.5° |
| C07 | C08 | C09 | 122.5° | 109.5° |
| C08 | C07 | H9 | 108.1° | 109.4° |
| C08 | C07 | H10 | 108.1° | 109.4° |
| C07 | C08 | H11 | 106.1° | 109.4° |
| C07 | C08 | H3 | 106.1° | 109.5° |
| C08 | C09 | C10 | 115.7° | 109.4° |
| C09 | C08 | H11 | 106.1° | 109.5° |
| C08 | C09 | H12 | 107.9° | 109.5° |
| C09 | C08 | H3 | 106.1° | 109.5° |
| C08 | C09 | H16 | 107.9° | 109.4° |
| C09 | C10 | H1 | 106.5° | 109.5° |
| C09 | C10 | H2 | 106.5° | 109.5° |
| C10 | C09 | H12 | 107.9° | 109.5° |
| C09 | C10 | C11 | 121.1° | 109.5° |
| C10 | C09 | H16 | 107.9° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | C11 | 106.5° | 109.4° |
| H2 | C10 | C11 | 106.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H11 | C08 | H3 | 109.5° | 109.4° |
| H12 | C09 | H16 | 109.4° | 109.5° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C10 | C11 | H17 | 90.0° | 109.4° |
| C10 | C11 | H18 | 90.0° | 109.5° |
| C12 | C11 | H17 | 90.0° | 109.5° |
| C12 | C11 | H18 | 90.0° | 109.5° |
| C11 | C12 | H19 | 90.0° | 109.5° |
| C11 | C12 | H20 | 90.0° | 109.5° |
| C11 | C12 | H21 | 90.0° | 109.5° |
| H17 | C11 | H18 | 90.0° | 109.4° |
| H19 | C12 | H20 | 90.0° | 109.4° |
| H19 | C12 | H21 | 90.0° | 109.4° |
| H20 | C12 | H21 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H14 | 180.0° | 179.8° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.2° |
| C18 | C17 | C16 | CL1 | 177.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.8° | 0.1° |
| C17 | C18 | C19 | H15 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.2° |
| C18 | C19 | C20 | H15 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.0° | 0.0° |
| C19 | C18 | C17 | H4 | 179.2° | 179.8° |
| C18 | C19 | C20 | H5 | 179.9° | 179.9° |
| C17 | C16 | CL1 | C15 | 177.9° | 179.9° |
| C17 | C16 | C15 | C20 | 0.5° | 0.2° |
| C17 | C16 | C15 | O14 | 179.5° | 180.0° |
| C16 | C17 | C18 | H14 | 179.3° | 179.9° |
| C19 | C20 | C15 | C16 | 0.1° | 0.2° |
| C19 | C20 | C15 | H5 | 180.0° | 180.0° |
| C19 | C20 | C15 | O14 | 179.8° | 180.0° |
| C20 | C19 | C18 | H14 | 179.6° | 180.0° |
| CL1 | C16 | C15 | C20 | 177.4° | 179.8° |
| CL1 | C16 | C15 | O14 | 2.6° | 0.1° |
| CL1 | C16 | C17 | H4 | 3.0° | 0.0° |
| C16 | C15 | C20 | O14 | 179.9° | 179.8° |
| C16 | C15 | O14 | C03 | 179.1° | 174.5° |
| C15 | C16 | C17 | H4 | 179.2° | 180.0° |
| C16 | C15 | C20 | H5 | 179.9° | 179.8° |
| O13 | C04 | C03 | O14 | 4.1° | 0.0° |
| O13 | C04 | C03 | C05 | 179.2° | 180.0° |
| O13 | C04 | C03 | C02 | 179.3° | 180.0° |
| O13 | C04 | C05 | C06 | 178.9° | 179.7° |
| O13 | C04 | C05 | H8 | 1.1° | 0.0° |
| C20 | C15 | O14 | C03 | 0.8° | 5.4° |
| C15 | C20 | C19 | H15 | 180.0° | 179.8° |
| C15 | O14 | C03 | C04 | 88.8° | 85.6° |
| C15 | O14 | C03 | C02 | 94.6° | 94.4° |
| O14 | C15 | C20 | H5 | 0.2° | 0.1° |
| O14 | C03 | C04 | C02 | 176.5° | 180.0° |
| O14 | C03 | C04 | C05 | 176.7° | 180.0° |
| O14 | C03 | C02 | C01 | 177.3° | 180.0° |
| O14 | C03 | C02 | H7 | 2.8° | 0.1° |
| C03 | C04 | C05 | C06 | 0.3° | 0.3° |
| C04 | C03 | C02 | C01 | 0.7° | 0.1° |
| C04 | C03 | C02 | H7 | 179.4° | 179.9° |
| C03 | C04 | C05 | H8 | 179.7° | 180.0° |
| C03 | C04 | O13 | H13 | 180.0° | 90.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.2° | 0.6° |
| C04 | C05 | C06 | C07 | 177.5° | 180.0° |
| C05 | C04 | O13 | H13 | 0.8° | 90.0° |
| C03 | C02 | C01 | H7 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.8° | 0.3° |
| C03 | C02 | C01 | H6 | 179.2° | 180.0° |
| C05 | C06 | C01 | C02 | 0.3° | 0.6° |
| C05 | C06 | C01 | C07 | 177.6° | 179.4° |
| C05 | C06 | C07 | C08 | 73.5° | 90.0° |
| C05 | C06 | C01 | H6 | 179.7° | 179.7° |
| C05 | C06 | C07 | H9 | 47.3° | 150.0° |
| C05 | C06 | C07 | H10 | 165.8° | 30.0° |
| C02 | C01 | C06 | H6 | 180.0° | 179.7° |
| C02 | C01 | C06 | C07 | 178.0° | 180.0° |
| C01 | C06 | C07 | C08 | 104.2° | 90.6° |
| C06 | C01 | C02 | H7 | 179.3° | 179.8° |
| C01 | C06 | C05 | H8 | 179.8° | 179.7° |
| C01 | C06 | C07 | H9 | 135.1° | 29.4° |
| C01 | C06 | C07 | H10 | 16.6° | 149.5° |
| C06 | C07 | C08 | H9 | 120.7° | 120.0° |
| C06 | C07 | C08 | H10 | 120.8° | 120.0° |
| C06 | C07 | C08 | C09 | 94.0° | 180.0° |
| C07 | C06 | C01 | H6 | 2.0° | 0.3° |
| C07 | C06 | C05 | H8 | 2.5° | 0.3° |
| C06 | C07 | H9 | H10 | 117.6° | 120.1° |
| C06 | C07 | C08 | H11 | 27.8° | 60.0° |
| C06 | C07 | C08 | H3 | 144.2° | 59.9° |
| C07 | C08 | C09 | H11 | 121.8° | 120.0° |
| C07 | C08 | C09 | H3 | 121.8° | 120.0° |
| C07 | C08 | C09 | C10 | 177.4° | 180.0° |
| C08 | C07 | H9 | H10 | 117.6° | 119.9° |
| C07 | C08 | H11 | H3 | 114.1° | 119.9° |
| C07 | C08 | C09 | H12 | 56.5° | 60.0° |
| C07 | C08 | C09 | H16 | 61.7° | 60.0° |
| C08 | C09 | C10 | H12 | 120.9° | 120.0° |
| C08 | C09 | C10 | H16 | 120.9° | 119.9° |
| C08 | C09 | C10 | H1 | 89.1° | 60.1° |
| C08 | C09 | C10 | H2 | 154.2° | 60.0° |
| C09 | C08 | C07 | H9 | 145.2° | 60.0° |
| C09 | C08 | C07 | H10 | 26.8° | 60.0° |
| C09 | C08 | H11 | H3 | 114.1° | 120.0° |
| C08 | C09 | H12 | H16 | 117.2° | 120.0° |
| C08 | C09 | C10 | C11 | 32.6° | 180.0° |
| C09 | C10 | H1 | H2 | 114.7° | 120.1° |
| C09 | C10 | H1 | C11 | 130.5° | 120.0° |
| C09 | C10 | H2 | C11 | 130.5° | 120.0° |
| C10 | C09 | C08 | H11 | 60.8° | 60.0° |
| C10 | C09 | H12 | H16 | 117.1° | 120.1° |
| C09 | C10 | C11 | C12 | 90.0° | 180.0° |
| C10 | C09 | C08 | H3 | 55.6° | 60.0° |
| C09 | C10 | C11 | H17 | 90.0° | 60.0° |
| C09 | C10 | C11 | H18 | 90.0° | 59.9° |
| H1 | C10 | H2 | C11 | 114.8° | 120.0° |
| H1 | C10 | C09 | H12 | 31.9° | 59.9° |
| H1 | C10 | C11 | C12 | 90.0° | 60.0° |
| H1 | C10 | C09 | H16 | 150.0° | 180.0° |
| H1 | C10 | C11 | H17 | 90.0° | 180.0° |
| H1 | C10 | C11 | H18 | 90.0° | 60.0° |
| H2 | C10 | C09 | H12 | 84.9° | 180.0° |
| H2 | C10 | C11 | C12 | 90.0° | 60.0° |
| H2 | C10 | C09 | H16 | 33.3° | 59.9° |
| H2 | C10 | C11 | H17 | 90.0° | 60.0° |
| H2 | C10 | C11 | H18 | 90.0° | 180.0° |
| H4 | C17 | C18 | H14 | 0.7° | 0.0° |
| H5 | C20 | C19 | H15 | 0.1° | 0.3° |
| H6 | C01 | C02 | H7 | 0.7° | 0.1° |
| H9 | C07 | C08 | H11 | 93.0° | NaN° |
| H9 | C07 | C08 | H3 | 23.5° | 60.1° |
| H10 | C07 | C08 | H11 | 148.5° | 60.0° |
| H10 | C07 | C08 | H3 | 95.0° | 180.0° |
| H11 | C08 | C09 | H12 | 178.3° | 60.0° |
| H11 | C08 | C09 | H16 | 60.1° | 180.0° |
| H12 | C09 | C10 | C11 | 153.5° | 60.0° |
| H12 | C09 | C08 | H3 | 65.3° | 180.0° |
| H14 | C18 | C19 | H15 | 0.3° | 0.2° |
| C10 | C11 | C12 | H17 | 90.0° | 120.0° |
| C10 | C11 | C12 | H18 | 90.0° | 120.0° |
| C11 | C10 | C09 | H16 | 88.4° | 60.1° |
| C10 | C11 | H17 | H18 | 90.0° | 119.9° |
| C10 | C11 | C12 | H19 | 90.0° | 180.0° |
| C10 | C11 | C12 | H20 | 90.0° | 60.0° |
| C10 | C11 | C12 | H21 | 90.0° | 60.0° |
| C12 | C11 | H17 | H18 | 90.0° | 120.1° |
| C11 | C12 | H19 | H20 | 90.0° | 120.0° |
| C11 | C12 | H19 | H21 | 90.0° | 120.0° |
| C11 | C12 | H20 | H21 | 90.0° | 120.1° |
| H3 | C08 | C09 | H16 | 176.5° | 60.0° |
| H17 | C11 | C12 | H19 | 90.0° | 60.0° |
| H17 | C11 | C12 | H20 | 90.0° | NaN° |
| H17 | C11 | C12 | H21 | 90.0° | 60.0° |
| H18 | C11 | C12 | H19 | 90.0° | 60.0° |
| H18 | C11 | C12 | H20 | 90.0° | 60.0° |
| H18 | C11 | C12 | H21 | 90.0° | 180.0° |
| H19 | C12 | H20 | H21 | 90.0° | 119.9° |
