5K1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.47Å | |
| C02 | C23 | doub | 1.39Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.31Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C05 | doub | 1.39Å | 1.33Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.52Å | |
| C06 | C07 | sing | 1.48Å | 1.49Å | |
| C06 | C14 | doub | 1.34Å | 1.43Å | |
| C07 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.44Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.47Å | |
| C14 | C21 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C21 | C18 | sing | 1.53Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | S19 | sing | 1.81Å | 1.69Å | |
| S19 | C20 | sing | 1.81Å | 1.75Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C23 | 119.8° | 119.9° |
| O01 | C02 | C03 | 120.1° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C23 | C02 | C03 | 120.2° | 120.1° |
| C02 | C23 | C22 | 120.0° | 120.1° |
| C02 | C23 | H24 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C02 | C03 | H2 | 120.0° | 120.0° |
| C23 | C22 | C05 | 120.3° | 120.0° |
| C23 | C22 | H23 | 119.8° | 120.1° |
| C22 | C23 | H24 | 120.0° | 119.9° |
| C03 | C04 | C05 | 120.2° | 119.9° |
| C04 | C03 | H2 | 120.0° | 120.0° |
| C03 | C04 | H3 | 119.9° | 120.0° |
| C22 | C05 | C04 | 119.3° | 119.8° |
| C22 | C05 | C06 | 119.7° | 120.1° |
| C05 | C22 | H23 | 119.8° | 120.0° |
| C04 | C05 | C06 | 120.9° | 120.1° |
| C05 | C04 | H3 | 119.9° | 120.1° |
| C05 | C06 | C07 | 116.1° | 120.0° |
| C05 | C06 | C14 | 121.5° | 120.0° |
| C07 | C06 | C14 | 120.9° | 120.0° |
| C06 | C07 | C13 | 119.3° | 120.1° |
| C06 | C07 | C08 | 121.0° | 120.0° |
| C06 | C14 | C15 | 122.5° | 120.9° |
| C06 | C14 | C21 | 123.3° | 120.9° |
| C13 | C07 | C08 | 119.7° | 119.9° |
| C07 | C13 | C12 | 120.6° | 119.9° |
| C07 | C13 | H9 | 119.7° | 120.0° |
| C07 | C08 | C09 | 119.9° | 119.9° |
| C07 | C08 | H5 | 120.0° | 120.1° |
| C13 | C12 | C10 | 119.3° | 120.0° |
| C13 | C12 | H8 | 120.4° | 120.0° |
| C12 | C13 | H9 | 119.7° | 120.0° |
| C08 | C09 | C10 | 119.9° | 120.1° |
| C09 | C08 | H5 | 120.1° | 120.0° |
| C08 | C09 | H6 | 120.1° | 120.0° |
| C12 | C10 | C09 | 120.6° | 120.2° |
| C12 | C10 | O11 | 118.4° | 119.9° |
| C10 | C12 | H8 | 120.3° | 120.0° |
| C09 | C10 | O11 | 121.0° | 119.9° |
| C10 | C09 | H6 | 120.0° | 120.0° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C14 | C15 | C16 | 111.4° | 108.5° |
| C15 | C14 | C21 | 113.3° | 118.3° |
| C14 | C15 | H11 | 109.0° | 109.7° |
| C14 | C15 | H12 | 109.0° | 109.6° |
| C15 | C16 | C17 | 111.5° | 109.4° |
| C16 | C15 | H11 | 109.0° | 109.6° |
| C16 | C15 | H12 | 109.0° | 109.6° |
| C15 | C16 | H13 | 108.9° | 109.5° |
| C15 | C16 | H14 | 109.0° | 109.5° |
| C14 | C21 | C18 | 109.2° | 108.8° |
| C14 | C21 | H21 | 109.6° | 109.6° |
| C14 | C21 | H22 | 109.6° | 109.6° |
| C16 | C17 | C18 | 108.9° | 109.8° |
| C17 | C16 | H13 | 109.0° | 109.4° |
| C17 | C16 | H14 | 108.9° | 109.5° |
| C16 | C17 | H15 | 109.6° | 109.4° |
| C16 | C17 | H16 | 109.6° | 109.4° |
| C21 | C18 | C17 | 111.0° | 109.5° |
| C21 | C18 | S19 | 108.7° | 109.5° |
| C21 | C18 | H17 | 111.6° | 109.4° |
| C18 | C21 | H21 | 109.5° | 109.6° |
| C18 | C21 | H22 | 109.5° | 109.5° |
| C17 | C18 | S19 | 106.0° | 109.5° |
| C18 | C17 | H15 | 109.6° | 109.4° |
| C18 | C17 | H16 | 109.6° | 109.4° |
| C17 | C18 | H17 | 110.8° | 109.5° |
| C18 | S19 | C20 | 110.4° | 103.0° |
| S19 | C18 | H17 | 108.5° | 109.5° |
| S19 | C20 | H18 | 109.5° | 109.5° |
| S19 | C20 | H19 | 109.5° | 109.4° |
| S19 | C20 | H20 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.8° |
| H13 | C16 | H14 | 109.5° | 109.4° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C23 | C03 | 178.5° | 179.7° |
| O01 | C02 | C23 | C22 | 179.4° | 179.7° |
| O01 | C02 | C03 | C04 | 179.3° | 180.0° |
| O01 | C02 | C03 | H2 | 0.7° | 0.1° |
| O01 | C02 | C23 | H24 | 0.6° | 0.0° |
| C02 | C23 | C22 | H24 | 180.0° | 179.7° |
| C23 | C02 | C03 | C04 | 0.8° | 0.3° |
| C02 | C23 | C22 | C05 | 0.6° | 0.6° |
| C23 | C02 | O01 | H1 | 180.0° | 90.0° |
| C23 | C02 | C03 | H2 | 179.2° | 179.7° |
| C02 | C23 | C22 | H23 | 179.4° | 179.8° |
| C03 | C02 | C23 | C22 | 0.9° | 0.6° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | O01 | H1 | 1.5° | 89.7° |
| C02 | C03 | C04 | H3 | 179.5° | 180.0° |
| C03 | C02 | C23 | H24 | 179.1° | 179.8° |
| C23 | C22 | C05 | H23 | 180.0° | 179.7° |
| C23 | C22 | C05 | C04 | 0.2° | 0.3° |
| C23 | C22 | C05 | C06 | 179.0° | 179.7° |
| C03 | C04 | C05 | C22 | 0.1° | 0.0° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 178.9° | 180.0° |
| C22 | C05 | C04 | C06 | 178.8° | 180.0° |
| C22 | C05 | C06 | C07 | 30.7° | 115.0° |
| C22 | C05 | C06 | C14 | 135.3° | 65.0° |
| C22 | C05 | C04 | H3 | 179.8° | 180.0° |
| C05 | C22 | C23 | H24 | 179.4° | 179.8° |
| C04 | C05 | C06 | C07 | 148.1° | 65.0° |
| C04 | C05 | C06 | C14 | 45.9° | 115.0° |
| C05 | C04 | C03 | H2 | 179.6° | 179.9° |
| C04 | C05 | C22 | H23 | 179.8° | 180.0° |
| C05 | C06 | C07 | C14 | 166.1° | 180.0° |
| C05 | C06 | C07 | C13 | 111.4° | 65.0° |
| C05 | C06 | C07 | C08 | 67.2° | 115.3° |
| C05 | C06 | C14 | C15 | 0.7° | 0.2° |
| C05 | C06 | C14 | C21 | 168.7° | 180.0° |
| C06 | C05 | C04 | H3 | 1.0° | 0.0° |
| C06 | C05 | C22 | H23 | 1.0° | 0.0° |
| C06 | C07 | C13 | C08 | 178.6° | 179.7° |
| C06 | C07 | C13 | C12 | 179.5° | 179.7° |
| C06 | C07 | C08 | C09 | 178.9° | 180.0° |
| C07 | C06 | C14 | C15 | 166.1° | 179.7° |
| C07 | C06 | C14 | C21 | 25.9° | 0.0° |
| C06 | C07 | C08 | H5 | 1.0° | 0.1° |
| C06 | C07 | C13 | H9 | 0.5° | 0.0° |
| C14 | C06 | C07 | C13 | 54.7° | 115.0° |
| C14 | C06 | C07 | C08 | 126.7° | 64.7° |
| C06 | C14 | C15 | C21 | 169.1° | 179.8° |
| C06 | C14 | C15 | C16 | 139.4° | 128.6° |
| C06 | C14 | C21 | C18 | 137.0° | 128.7° |
| C06 | C14 | C15 | H11 | 100.3° | 111.6° |
| C06 | C14 | C15 | H12 | 19.2° | 9.0° |
| C06 | C14 | C21 | H21 | 17.1° | 8.9° |
| C06 | C14 | C21 | H22 | 103.1° | 111.6° |
| C07 | C13 | C12 | H9 | 180.0° | 179.7° |
| C13 | C07 | C08 | C09 | 0.4° | 0.3° |
| C07 | C13 | C12 | C10 | 1.1° | 0.6° |
| C13 | C07 | C08 | H5 | 179.6° | 179.8° |
| C07 | C13 | C12 | H8 | 178.9° | 179.7° |
| C08 | C07 | C13 | C12 | 0.9° | 0.6° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C07 | C08 | C09 | H6 | 179.9° | 179.9° |
| C08 | C07 | C13 | H9 | 179.1° | 179.7° |
| C13 | C12 | C10 | H8 | 180.0° | 179.7° |
| C13 | C12 | C10 | C09 | 0.8° | 0.2° |
| C13 | C12 | C10 | O11 | 179.3° | 179.7° |
| C08 | C09 | C10 | C12 | 0.3° | 0.1° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | O11 | 179.8° | 180.0° |
| C12 | C10 | C09 | O11 | 179.8° | 179.9° |
| C12 | C10 | C09 | H6 | 179.6° | 180.0° |
| C12 | C10 | O11 | H7 | 180.0° | 90.0° |
| C10 | C12 | C13 | H9 | 178.9° | 179.7° |
| C10 | C09 | C08 | H5 | 179.9° | 179.9° |
| C09 | C10 | O11 | H7 | 0.2° | 90.0° |
| C09 | C10 | C12 | H8 | 179.2° | 179.9° |
| O11 | C10 | C09 | H6 | 0.2° | 0.1° |
| O11 | C10 | C12 | H8 | 0.6° | 0.0° |
| C14 | C15 | C16 | H11 | 120.3° | 119.8° |
| C14 | C15 | C16 | H12 | 120.3° | 119.6° |
| C14 | C15 | C16 | C17 | 53.5° | 54.7° |
| C15 | C14 | C21 | C18 | 54.0° | 51.1° |
| C14 | C15 | H11 | H12 | 119.1° | 120.5° |
| C14 | C15 | C16 | H13 | 173.8° | 174.6° |
| C14 | C15 | C16 | H14 | 66.8° | 65.3° |
| C15 | C14 | C21 | H21 | 173.9° | 170.9° |
| C15 | C14 | C21 | H22 | 66.0° | 68.6° |
| C16 | C15 | C14 | C21 | 51.5° | 51.2° |
| C15 | C16 | C17 | H13 | 120.3° | 120.0° |
| C15 | C16 | C17 | H14 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 57.9° | 63.6° |
| C16 | C15 | H11 | H12 | 119.1° | 120.5° |
| C15 | C16 | H13 | H14 | 119.1° | 120.1° |
| C15 | C16 | C17 | H15 | 62.0° | 56.5° |
| C15 | C16 | C17 | H16 | 177.8° | 176.3° |
| C14 | C21 | C18 | H21 | 120.0° | 119.8° |
| C14 | C21 | C18 | H22 | 119.9° | 119.8° |
| C14 | C21 | C18 | C17 | 58.7° | 54.5° |
| C14 | C21 | C18 | S19 | 175.0° | 174.5° |
| C21 | C14 | C15 | H11 | 68.8° | 68.6° |
| C21 | C14 | C15 | H12 | 171.7° | 170.8° |
| C14 | C21 | C18 | H17 | 65.4° | 65.5° |
| C14 | C21 | H21 | H22 | 120.2° | 120.5° |
| C16 | C17 | C18 | C21 | 61.6° | 63.5° |
| C16 | C17 | C18 | H15 | 119.9° | 120.1° |
| C16 | C17 | C18 | H16 | 119.9° | 120.1° |
| C16 | C17 | C18 | S19 | 179.5° | 176.5° |
| C17 | C16 | C15 | H11 | 66.8° | 65.1° |
| C17 | C16 | C15 | H12 | 173.8° | 174.3° |
| C17 | C16 | H13 | H14 | 119.1° | 120.0° |
| C16 | C17 | H15 | H16 | 120.3° | 119.8° |
| C16 | C17 | C18 | H17 | 63.0° | 56.4° |
| C21 | C18 | C17 | S19 | 117.9° | 120.1° |
| C21 | C18 | C17 | H17 | 124.6° | 119.9° |
| C21 | C18 | S19 | H17 | 121.5° | 120.0° |
| C21 | C18 | S19 | C20 | 55.3° | 175.0° |
| C21 | C18 | C17 | H15 | 58.3° | 56.6° |
| C21 | C18 | C17 | H16 | 178.6° | 176.4° |
| C18 | C21 | H21 | H22 | 120.1° | 120.3° |
| C17 | C18 | S19 | H17 | 119.0° | 120.0° |
| C17 | C18 | S19 | C20 | 174.8° | 65.0° |
| C18 | C17 | C16 | H13 | 178.2° | 176.4° |
| C18 | C17 | C16 | H14 | 62.4° | 56.4° |
| C18 | C17 | H15 | H16 | 120.3° | 119.9° |
| C17 | C18 | C21 | H21 | 178.7° | 174.2° |
| C17 | C18 | C21 | H22 | 61.2° | 65.4° |
| S19 | C18 | C17 | H15 | 59.6° | 63.5° |
| S19 | C18 | C17 | H16 | 60.6° | 56.4° |
| C18 | S19 | C20 | H18 | 180.0° | 60.0° |
| C18 | S19 | C20 | H19 | 60.0° | 60.0° |
| C18 | S19 | C20 | H20 | 60.0° | 180.0° |
| S19 | C18 | C21 | H21 | 65.0° | 65.8° |
| S19 | C18 | C21 | H22 | 55.1° | 54.7° |
| C20 | S19 | C18 | H17 | 66.2° | 55.0° |
| S19 | C20 | H18 | H19 | 120.0° | 119.9° |
| S19 | C20 | H18 | H20 | 120.0° | 120.0° |
| S19 | C20 | H19 | H20 | 120.0° | 120.0° |
| H2 | C03 | C04 | H3 | 0.4° | 0.0° |
| H5 | C08 | C09 | H6 | 0.1° | 0.0° |
| H8 | C12 | C13 | H9 | 1.1° | 0.0° |
| H11 | C15 | C16 | H13 | 53.5° | 54.9° |
| H11 | C15 | C16 | H14 | 172.9° | 174.9° |
| H12 | C15 | C16 | H13 | 65.9° | 65.7° |
| H12 | C15 | C16 | H14 | 53.5° | 54.3° |
| H13 | C16 | C17 | H15 | 58.3° | 63.5° |
| H13 | C16 | C17 | H16 | 61.9° | 56.3° |
| H14 | C16 | C17 | H15 | 177.7° | 176.5° |
| H14 | C16 | C17 | H16 | 57.5° | 63.7° |
| H15 | C17 | C18 | H17 | 177.1° | 176.5° |
| H16 | C17 | C18 | H17 | 56.9° | 63.7° |
| H17 | C18 | C21 | H21 | 54.6° | 54.3° |
| H17 | C18 | C21 | H22 | 174.7° | 174.7° |
| H18 | C20 | H19 | H20 | 120.0° | 120.1° |
| H23 | C22 | C23 | H24 | 0.6° | 0.1° |
