7LU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C08 | sing | 1.36Å | 1.36Å | |
| O11 | C10 | sing | 1.36Å | 1.36Å | |
| C08 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.46Å | |
| C04 | C03 | doub | 1.36Å | 1.34Å | |
| C04 | O13 | sing | 1.34Å | 1.36Å | |
| C03 | C02 | sing | 1.41Å | 1.44Å | |
| O13 | C14 | sing | 1.35Å | 1.38Å | |
| C02 | O01 | doub | 1.22Å | 1.24Å | |
| C02 | C21 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.73Å | |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.36Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O09 | H091 | sing | 0.97Å | 0.95Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C08 | C10 | 119.4° | 119.9° |
| O09 | C08 | C07 | 121.0° | 119.9° |
| C08 | O09 | H091 | 109.5° | 114.0° |
| O11 | C10 | C08 | 119.4° | 120.0° |
| O11 | C10 | C12 | 120.6° | 120.0° |
| C10 | O11 | H111 | 109.5° | 114.1° |
| C10 | C08 | C07 | 119.6° | 120.1° |
| C08 | C10 | C12 | 120.0° | 120.0° |
| C08 | C07 | C06 | 120.1° | 120.2° |
| C08 | C07 | H071 | 119.9° | 119.9° |
| C10 | C12 | C05 | 120.4° | 119.8° |
| C10 | C12 | H121 | 119.8° | 120.1° |
| C07 | C06 | C05 | 120.8° | 120.0° |
| C06 | C07 | H071 | 120.0° | 119.9° |
| C07 | C06 | H061 | 119.6° | 120.0° |
| C12 | C05 | C06 | 119.1° | 119.9° |
| C12 | C05 | C04 | 120.1° | 120.0° |
| C05 | C12 | H121 | 119.8° | 120.1° |
| C06 | C05 | C04 | 120.8° | 120.1° |
| C05 | C06 | H061 | 119.6° | 120.0° |
| C05 | C04 | C03 | 126.5° | 118.7° |
| C05 | C04 | O13 | 111.7° | 118.8° |
| C03 | C04 | O13 | 121.7° | 122.5° |
| C04 | C03 | C02 | 122.6° | 119.6° |
| C04 | C03 | H031 | 118.7° | 120.2° |
| C04 | O13 | C14 | 119.5° | 122.3° |
| C03 | C02 | O01 | 122.4° | 121.4° |
| C03 | C02 | C21 | 115.0° | 117.4° |
| C02 | C03 | H031 | 118.7° | 120.2° |
| O13 | C14 | C15 | 116.2° | 120.9° |
| O13 | C14 | C21 | 121.4° | 119.8° |
| O01 | C02 | C21 | 122.6° | 121.2° |
| C02 | C21 | C14 | 119.6° | 118.5° |
| C02 | C21 | C19 | 122.7° | 121.4° |
| C15 | C14 | C21 | 122.3° | 119.4° |
| C14 | C15 | C16 | 118.0° | 120.1° |
| C14 | C15 | H151 | 121.0° | 119.9° |
| C14 | C21 | C19 | 117.7° | 120.1° |
| C15 | C16 | C18 | 122.0° | 120.8° |
| C15 | C16 | CL1 | 118.8° | 119.6° |
| C16 | C15 | H151 | 121.0° | 120.0° |
| C21 | C19 | C18 | 120.5° | 119.5° |
| C21 | C19 | O20 | 120.7° | 120.3° |
| C18 | C16 | CL1 | 119.1° | 119.6° |
| C16 | C18 | C19 | 119.4° | 120.2° |
| C16 | C18 | H181 | 120.3° | 119.9° |
| C18 | C19 | O20 | 118.8° | 120.3° |
| C19 | C18 | H181 | 120.3° | 119.9° |
| C19 | O20 | H201 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C08 | C10 | O11 | 0.7° | 0.1° |
| O09 | C08 | C10 | C07 | 179.6° | 180.0° |
| O09 | C08 | C10 | C12 | 179.2° | 180.0° |
| O09 | C08 | C07 | C06 | 179.1° | 179.7° |
| O09 | C08 | C07 | H071 | 0.9° | 0.0° |
| O11 | C10 | C08 | C12 | 179.9° | 179.9° |
| O11 | C10 | C08 | C07 | 179.7° | 179.9° |
| O11 | C10 | C12 | C05 | 179.7° | 179.9° |
| O11 | C10 | C12 | H121 | 0.3° | 0.1° |
| C10 | C08 | C07 | C06 | 0.5° | 0.3° |
| C08 | C10 | C12 | C05 | 0.2° | 0.0° |
| C08 | C10 | C12 | H121 | 179.9° | 180.0° |
| C08 | C10 | O11 | H111 | 180.0° | 90.0° |
| C10 | C08 | O09 | H091 | 180.0° | 90.0° |
| C10 | C08 | C07 | H071 | 179.5° | 180.0° |
| C07 | C08 | C10 | C12 | 0.4° | 0.1° |
| C08 | C07 | C06 | H071 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.0° | 0.5° |
| C07 | C08 | O09 | H091 | 0.4° | 90.0° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C10 | C12 | C05 | H121 | 180.0° | 179.9° |
| C10 | C12 | C05 | C06 | 0.6° | 0.3° |
| C10 | C12 | C05 | C04 | 178.1° | 180.0° |
| C12 | C10 | O11 | H111 | 0.1° | 89.9° |
| C07 | C06 | C05 | C12 | 0.6° | 0.5° |
| C07 | C06 | C05 | H061 | 180.0° | 179.5° |
| C07 | C06 | C05 | C04 | 178.1° | 179.7° |
| C12 | C05 | C06 | C04 | 178.7° | 179.7° |
| C12 | C05 | C04 | C03 | 24.6° | 180.0° |
| C12 | C05 | C04 | O13 | 155.2° | 1.3° |
| C12 | C05 | C06 | H061 | 179.5° | 180.0° |
| C06 | C05 | C04 | C03 | 154.0° | 0.2° |
| C06 | C05 | C04 | O13 | 26.2° | 179.0° |
| C06 | C05 | C12 | H121 | 179.4° | 179.8° |
| C05 | C06 | C07 | H071 | 180.0° | 179.7° |
| C05 | C04 | C03 | O13 | 179.8° | 178.7° |
| C05 | C04 | C03 | C02 | 179.7° | 180.0° |
| C05 | C04 | O13 | C14 | 178.4° | 179.8° |
| C05 | C04 | C03 | H031 | 0.3° | 1.3° |
| C04 | C05 | C12 | H121 | 1.9° | 0.0° |
| C04 | C05 | C06 | H061 | 1.8° | 0.2° |
| C04 | C03 | C02 | H031 | 180.0° | 178.7° |
| C03 | C04 | O13 | C14 | 1.4° | 1.1° |
| C04 | C03 | C02 | O01 | 176.7° | 179.0° |
| C04 | C03 | C02 | C21 | 1.5° | 1.0° |
| O13 | C04 | C03 | C02 | 0.1° | 1.3° |
| C04 | O13 | C14 | C15 | 178.2° | 180.0° |
| C04 | O13 | C14 | C21 | 1.2° | 0.5° |
| O13 | C04 | C03 | H031 | 179.9° | 180.0° |
| C03 | C02 | O01 | C21 | 178.0° | 180.0° |
| C03 | C02 | C21 | C14 | 1.7° | 0.5° |
| C03 | C02 | C21 | C19 | 177.4° | 180.0° |
| O13 | C14 | C21 | C02 | 0.5° | 0.2° |
| O13 | C14 | C15 | C21 | 179.4° | 179.5° |
| O13 | C14 | C15 | C16 | 180.0° | 179.9° |
| O13 | C14 | C21 | C19 | 178.7° | 179.8° |
| O13 | C14 | C15 | H151 | 0.0° | 0.0° |
| O01 | C02 | C21 | C14 | 176.5° | 179.5° |
| O01 | C02 | C21 | C19 | 4.4° | 0.0° |
| O01 | C02 | C03 | H031 | 3.3° | 0.3° |
| C02 | C21 | C14 | C15 | 179.8° | 179.7° |
| C02 | C21 | C14 | C19 | 179.1° | 179.5° |
| C02 | C21 | C19 | C18 | 179.9° | 180.0° |
| C02 | C21 | C19 | O20 | 0.1° | 0.0° |
| C21 | C02 | C03 | H031 | 178.5° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C14 | C21 | C19 | 0.7° | 0.7° |
| C14 | C15 | C16 | C18 | 1.8° | 0.1° |
| C14 | C15 | C16 | CL1 | 174.9° | 179.7° |
| C21 | C14 | C15 | C16 | 0.6° | 0.4° |
| C14 | C21 | C19 | C18 | 0.8° | 0.5° |
| C14 | C21 | C19 | O20 | 179.0° | 179.5° |
| C21 | C14 | C15 | H151 | 179.4° | 179.5° |
| C15 | C16 | C18 | CL1 | 176.7° | 179.7° |
| C15 | C16 | C18 | C19 | 1.7° | 0.3° |
| C15 | C16 | C18 | H181 | 178.3° | 179.7° |
| C21 | C19 | C18 | C16 | 0.4° | 0.0° |
| C21 | C19 | C18 | O20 | 179.8° | 179.9° |
| C21 | C19 | C18 | H181 | 179.6° | 180.0° |
| C21 | C19 | O20 | H201 | 1.9° | 90.0° |
| C16 | C18 | C19 | H181 | 180.0° | 179.9° |
| C16 | C18 | C19 | O20 | 179.9° | 180.0° |
| C18 | C16 | C15 | H151 | 178.2° | 180.0° |
| CL1 | C16 | C18 | C19 | 175.0° | 179.9° |
| CL1 | C16 | C15 | H151 | 5.1° | 0.4° |
| CL1 | C16 | C18 | H181 | 5.0° | 0.0° |
| C18 | C19 | O20 | H201 | 178.4° | 90.0° |
| O20 | C19 | C18 | H181 | 0.1° | 0.1° |
| H071 | C07 | C06 | H061 | 0.1° | 0.3° |
