59G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C14 | sing | 1.48Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.46Å | 1.40Å | Aromatic |
| C20 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.37Å | Aromatic |
| C21 | C26 | sing | 1.47Å | 1.48Å | |
| C22 | S23 | sing | 1.70Å | 1.71Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | S23 | sing | 1.76Å | 1.70Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | O27 | sing | 1.35Å | 1.29Å | |
| C26 | O28 | doub | 1.22Å | 1.24Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C02 | C03 | sing | 1.53Å | 1.58Å | |
| C02 | C04 | sing | 1.51Å | 1.54Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C03 | H03B | sing | 1.09Å | 1.10Å | |
| C04 | O05 | sing | 1.34Å | 1.35Å | Aromatic |
| C04 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| O05 | N06 | sing | 1.21Å | 1.38Å | Aromatic |
| N06 | C07 | doub | 1.31Å | 1.33Å | Aromatic |
| C07 | C08 | sing | 1.42Å | 1.40Å | Aromatic |
| C07 | C29 | sing | 1.48Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.50Å | |
| C09 | O10 | sing | 1.43Å | 1.45Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| O10 | C11 | sing | 1.36Å | 1.44Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | CL31 | sing | 1.74Å | 1.75Å | |
| C30 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | CL36 | sing | 1.74Å | 1.68Å | |
| O27 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C12 | C13 | H13 | 119.7° | 120.1° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C13 | C12 | H12 | 119.6° | 119.9° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C15 | 118.6° | 119.8° |
| C13 | C14 | C17 | 120.3° | 120.1° |
| C14 | C15 | C16 | 120.8° | 119.9° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C15 | C14 | C17 | 121.1° | 120.1° |
| C16 | C15 | H15 | 119.6° | 120.1° |
| C15 | C16 | C11 | 119.8° | 120.1° |
| C15 | C16 | H16 | 120.1° | 119.9° |
| C14 | C17 | C18 | 122.3° | 120.0° |
| C14 | C17 | C25 | 119.4° | 120.0° |
| C18 | C17 | C25 | 118.3° | 119.9° |
| C17 | C18 | C19 | 121.2° | 120.4° |
| C17 | C18 | H18 | 119.4° | 119.8° |
| C17 | C25 | C24 | 120.2° | 120.1° |
| C17 | C25 | H25 | 119.9° | 120.0° |
| C21 | C20 | C24 | 114.7° | 111.0° |
| C21 | C20 | C19 | 127.4° | 129.7° |
| C20 | C21 | C22 | 114.2° | 114.0° |
| C20 | C21 | C26 | 127.4° | 123.0° |
| C24 | C20 | C19 | 117.9° | 119.3° |
| C20 | C24 | S23 | 107.1° | 109.8° |
| C20 | C24 | C25 | 122.3° | 119.7° |
| C20 | C19 | C18 | 120.1° | 120.6° |
| C20 | C19 | H19 | 119.9° | 119.7° |
| C22 | C21 | C26 | 118.4° | 123.0° |
| C21 | C22 | S23 | 107.5° | 112.3° |
| C21 | C22 | H22 | 126.3° | 123.9° |
| C21 | C26 | O27 | 117.8° | 120.0° |
| C21 | C26 | O28 | 122.9° | 120.0° |
| S23 | C22 | H22 | 126.3° | 123.8° |
| C22 | S23 | C24 | 96.5° | 93.0° |
| S23 | C24 | C25 | 130.6° | 130.5° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| O27 | C26 | O28 | 119.3° | 120.0° |
| C26 | O27 | H21 | 109.5° | 117.0° |
| C02 | C01 | H01 | 109.5° | 109.4° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.4° |
| C01 | C02 | C03 | 114.8° | 109.5° |
| C01 | C02 | C04 | 114.9° | 109.5° |
| C01 | C02 | H02 | 102.7° | 109.4° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.4° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| C03 | C02 | C04 | 113.5° | 109.5° |
| C03 | C02 | H02 | 104.6° | 109.5° |
| C02 | C03 | H03 | 109.5° | 109.5° |
| C02 | C03 | H03A | 109.5° | 109.5° |
| C02 | C03 | H03B | 109.5° | 109.5° |
| C04 | C02 | H02 | 104.4° | 109.5° |
| C02 | C04 | O05 | 123.2° | 126.7° |
| C02 | C04 | C08 | 129.4° | 126.6° |
| H03 | C03 | H03A | 109.5° | 109.5° |
| H03 | C03 | H03B | 109.5° | 109.4° |
| H03A | C03 | H03B | 109.5° | 109.5° |
| O05 | C04 | C08 | 107.4° | 106.7° |
| C04 | O05 | N06 | 109.3° | 111.9° |
| C04 | C08 | C07 | 106.6° | 103.9° |
| C04 | C08 | C09 | 127.9° | 128.0° |
| O05 | N06 | C07 | 108.2° | 111.4° |
| N06 | C07 | C08 | 108.5° | 106.2° |
| N06 | C07 | C29 | 123.3° | 126.9° |
| C08 | C07 | C29 | 128.2° | 127.0° |
| C07 | C08 | C09 | 125.4° | 128.1° |
| C07 | C29 | C30 | 119.8° | 120.2° |
| C07 | C29 | C35 | 120.0° | 120.1° |
| C08 | C09 | O10 | 110.9° | 109.5° |
| C08 | C09 | H09 | 109.0° | 109.5° |
| C08 | C09 | H09A | 109.0° | 109.5° |
| O10 | C09 | H09 | 109.0° | 109.5° |
| O10 | C09 | H09A | 109.0° | 109.5° |
| C09 | O10 | C11 | 129.2° | 117.0° |
| H09 | C09 | H09A | 109.9° | 109.4° |
| O10 | C11 | C12 | 117.6° | 120.0° |
| O10 | C11 | C16 | 122.9° | 119.9° |
| C12 | C11 | C16 | 119.5° | 120.1° |
| C11 | C12 | H12 | 119.6° | 119.9° |
| C11 | C16 | H16 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.4° | 119.8° |
| C18 | C19 | H19 | 119.9° | 119.7° |
| C30 | C29 | C35 | 120.2° | 119.7° |
| C29 | C30 | CL31 | 121.0° | 120.1° |
| C29 | C30 | C32 | 119.9° | 119.9° |
| C29 | C35 | C34 | 120.0° | 119.8° |
| C29 | C35 | CL36 | 120.5° | 120.1° |
| CL31 | C30 | C32 | 119.1° | 120.1° |
| C30 | C32 | C33 | 119.7° | 120.1° |
| C30 | C32 | H32 | 120.1° | 119.9° |
| C33 | C32 | H32 | 120.1° | 119.9° |
| C32 | C33 | C34 | 120.3° | 120.3° |
| C32 | C33 | H33 | 119.9° | 119.9° |
| C34 | C33 | H33 | 119.8° | 119.9° |
| C33 | C34 | C35 | 119.9° | 120.2° |
| C33 | C34 | H34 | 120.0° | 119.9° |
| C35 | C34 | H34 | 120.0° | 119.9° |
| C34 | C35 | CL36 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C12 | C13 | C14 | C17 | 179.9° | 180.0° |
| C13 | C12 | C11 | O10 | 179.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 1.2° | 0.0° |
| C13 | C14 | C15 | C17 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C13 | C14 | C17 | C18 | 30.9° | 0.1° |
| C13 | C14 | C17 | C25 | 148.9° | 179.7° |
| C14 | C13 | C12 | C11 | 0.9° | 0.1° |
| C14 | C13 | C12 | H12 | 179.1° | 180.0° |
| H13 | C13 | C14 | C15 | 179.6° | 179.7° |
| H13 | C13 | C14 | C17 | 0.1° | 0.3° |
| H13 | C13 | C12 | C11 | 179.1° | 179.7° |
| H13 | C13 | C12 | H12 | 0.9° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C17 | C18 | 149.6° | 180.0° |
| C15 | C14 | C17 | C25 | 30.6° | 0.2° |
| C14 | C15 | C16 | C11 | 0.5° | 0.0° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C16 | C15 | C14 | C17 | 179.7° | 180.0° |
| C15 | C16 | C11 | O10 | 178.7° | 180.0° |
| C15 | C16 | C11 | C12 | 1.0° | 0.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| H15 | C15 | C14 | C17 | 0.3° | 0.1° |
| H15 | C15 | C16 | C11 | 179.5° | 180.0° |
| H15 | C15 | C16 | H16 | 0.5° | 0.0° |
| C14 | C17 | C18 | C25 | 179.8° | 179.8° |
| C14 | C17 | C25 | C24 | 180.0° | 180.0° |
| C14 | C17 | C18 | C19 | 179.9° | 179.9° |
| C14 | C17 | C18 | H18 | 0.1° | 0.0° |
| C14 | C17 | C25 | H25 | 0.0° | 0.1° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C18 | C17 | C25 | C24 | 0.2° | 0.2° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C17 | C25 | H25 | 179.8° | 179.7° |
| C17 | C25 | C24 | C20 | 0.1° | 0.0° |
| C17 | C25 | C24 | S23 | 179.7° | 179.9° |
| C17 | C25 | C24 | H25 | 180.0° | 179.9° |
| C25 | C17 | C18 | C19 | 0.3° | 0.3° |
| C25 | C17 | C18 | H18 | 179.7° | 179.8° |
| C21 | C20 | C24 | C19 | 180.0° | 179.8° |
| C20 | C21 | C22 | C26 | 179.7° | 180.0° |
| C20 | C21 | C22 | S23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C24 | S23 | 0.3° | 0.1° |
| C21 | C20 | C24 | C25 | 179.8° | 180.0° |
| C20 | C21 | C26 | O27 | 167.9° | 179.9° |
| C20 | C21 | C26 | O28 | 12.5° | 0.0° |
| C21 | C20 | C19 | C18 | 179.8° | 179.9° |
| C21 | C20 | C19 | H19 | 0.3° | 0.0° |
| C24 | C20 | C21 | C22 | 0.3° | 0.1° |
| C24 | C20 | C21 | C26 | 179.9° | 180.0° |
| C20 | C24 | S23 | C22 | 0.2° | 0.0° |
| C20 | C24 | S23 | C25 | 179.8° | 180.0° |
| C24 | C20 | C19 | C18 | 0.2° | 0.2° |
| C24 | C20 | C19 | H19 | 179.8° | 179.8° |
| C20 | C24 | C25 | H25 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 179.8° | 179.7° |
| C19 | C20 | C21 | C26 | 0.1° | 0.2° |
| C19 | C20 | C24 | S23 | 179.7° | 179.8° |
| C19 | C20 | C24 | C25 | 0.1° | 0.2° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C21 | C22 | S23 | H22 | 180.0° | 179.9° |
| C21 | C22 | S23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | O27 | 11.8° | 0.0° |
| C22 | C21 | C26 | O28 | 167.8° | 180.0° |
| C26 | C21 | C22 | S23 | 179.8° | 180.0° |
| C26 | C21 | C22 | H22 | 0.2° | 0.1° |
| C21 | C26 | O27 | O28 | 179.6° | 179.9° |
| C21 | C26 | O27 | H21 | 179.6° | 180.0° |
| C22 | S23 | C24 | C25 | 179.9° | 180.0° |
| H22 | C22 | S23 | C24 | 179.9° | 179.9° |
| S23 | C24 | C25 | H25 | 0.3° | 0.0° |
| O28 | C26 | O27 | H21 | 0.0° | 0.1° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C03 | C04 | 135.1° | 120.0° |
| C01 | C02 | C03 | H02 | 111.8° | 120.0° |
| C01 | C02 | C04 | H02 | 111.7° | 120.0° |
| C01 | C02 | C03 | H03 | 180.0° | 60.0° |
| C01 | C02 | C03 | H03A | 60.0° | 180.0° |
| C01 | C02 | C03 | H03B | 60.0° | 60.0° |
| C01 | C02 | C04 | O05 | 128.0° | 59.9° |
| C01 | C02 | C04 | C08 | 51.8° | 119.7° |
| H01 | C01 | H01A | H01B | 119.9° | 120.0° |
| H01 | C01 | C02 | C03 | 180.0° | 180.0° |
| H01 | C01 | C02 | C04 | 45.6° | 60.0° |
| H01 | C01 | C02 | H02 | 67.1° | 60.0° |
| H01A | C01 | C02 | C03 | 60.0° | 60.0° |
| H01A | C01 | C02 | C04 | 74.4° | 60.0° |
| H01A | C01 | C02 | H02 | 172.9° | 180.0° |
| H01B | C01 | C02 | C03 | 60.0° | 60.0° |
| H01B | C01 | C02 | C04 | 165.5° | 180.0° |
| H01B | C01 | C02 | H02 | 52.9° | 60.0° |
| C03 | C02 | C04 | H02 | 113.3° | 120.0° |
| C02 | C03 | H03 | H03A | 120.0° | 120.0° |
| C02 | C03 | H03 | H03B | 120.0° | 120.0° |
| C02 | C03 | H03A | H03B | 120.0° | 120.0° |
| C03 | C02 | C04 | O05 | 97.0° | 60.1° |
| C03 | C02 | C04 | C08 | 83.2° | 120.3° |
| C04 | C02 | C03 | H03 | 44.9° | 60.0° |
| C04 | C02 | C03 | H03A | 164.9° | 60.0° |
| C04 | C02 | C03 | H03B | 75.1° | 180.0° |
| C02 | C04 | O05 | C08 | 179.8° | 179.7° |
| C02 | C04 | O05 | N06 | 179.9° | 180.0° |
| C02 | C04 | C08 | C07 | 179.7° | 179.9° |
| C02 | C04 | C08 | C09 | 1.2° | 0.0° |
| H02 | C02 | C03 | H03 | 68.3° | 179.9° |
| H02 | C02 | C03 | H03A | 51.8° | 60.1° |
| H02 | C02 | C03 | H03B | 171.8° | 60.0° |
| H02 | C02 | C04 | O05 | 16.3° | 179.9° |
| H02 | C02 | C04 | C08 | 163.5° | 0.3° |
| H03 | C03 | H03A | H03B | 120.0° | 120.0° |
| C04 | O05 | N06 | C07 | 0.1° | 0.1° |
| O05 | C04 | C08 | C07 | 0.5° | 0.4° |
| O05 | C04 | C08 | C09 | 179.0° | 179.7° |
| C08 | C04 | O05 | N06 | 0.3° | 0.3° |
| C04 | C08 | C07 | N06 | 0.5° | 0.3° |
| C04 | C08 | C07 | C09 | 178.5° | 179.9° |
| C04 | C08 | C07 | C29 | 179.7° | 179.8° |
| C04 | C08 | C09 | O10 | 131.7° | 84.1° |
| C04 | C08 | C09 | H09 | 11.7° | 156.0° |
| C04 | C08 | C09 | H09A | 108.3° | 36.0° |
| O05 | N06 | C07 | C08 | 0.4° | 0.2° |
| O05 | N06 | C07 | C29 | 179.6° | 180.0° |
| N06 | C07 | C08 | C29 | 179.2° | 179.8° |
| N06 | C07 | C08 | C09 | 179.0° | 179.7° |
| N06 | C07 | C29 | C30 | 97.2° | 58.7° |
| N06 | C07 | C29 | C35 | 81.9° | 121.1° |
| C07 | C08 | C09 | O10 | 46.5° | 95.9° |
| C07 | C08 | C09 | H09 | 166.5° | 24.1° |
| C07 | C08 | C09 | H09A | 73.5° | 144.1° |
| C08 | C07 | C29 | C30 | 81.9° | 121.5° |
| C08 | C07 | C29 | C35 | 99.1° | 58.7° |
| C29 | C07 | C08 | C09 | 1.8° | 0.1° |
| C07 | C29 | C30 | C35 | 179.1° | 179.8° |
| C07 | C29 | C30 | CL31 | 0.3° | 0.1° |
| C07 | C29 | C30 | C32 | 179.8° | 180.0° |
| C07 | C29 | C35 | C34 | 180.0° | 179.7° |
| C07 | C29 | C35 | CL36 | 0.7° | 0.0° |
| C08 | C09 | O10 | H09 | 120.0° | 120.0° |
| C08 | C09 | O10 | H09A | 120.0° | 120.1° |
| C08 | C09 | H09 | H09A | 119.4° | 120.0° |
| C08 | C09 | O10 | C11 | 179.1° | 180.0° |
| O10 | C09 | H09 | H09A | 119.4° | 120.0° |
| C09 | O10 | C11 | C12 | 134.8° | 180.0° |
| C09 | O10 | C11 | C16 | 47.5° | 0.0° |
| H09 | C09 | O10 | C11 | 60.9° | 60.0° |
| H09A | C09 | O10 | C11 | 59.1° | 60.0° |
| O10 | C11 | C12 | C16 | 177.8° | 180.0° |
| O10 | C11 | C12 | H12 | 1.0° | 0.1° |
| O10 | C11 | C16 | H16 | 1.4° | 0.0° |
| C12 | C11 | C16 | H16 | 179.0° | 180.0° |
| C16 | C11 | C12 | H12 | 178.8° | 180.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| C29 | C30 | CL31 | C32 | 179.9° | 179.9° |
| C29 | C30 | C32 | C33 | 0.3° | 0.1° |
| C29 | C30 | C32 | H32 | 179.7° | 180.0° |
| C30 | C29 | C35 | C34 | 0.9° | 0.6° |
| C30 | C29 | C35 | CL36 | 179.8° | 179.8° |
| C35 | C29 | C30 | CL31 | 179.3° | 179.7° |
| C35 | C29 | C30 | C32 | 0.8° | 0.2° |
| C29 | C35 | C34 | C33 | 0.6° | 0.6° |
| C29 | C35 | C34 | CL36 | 179.3° | 179.7° |
| C29 | C35 | C34 | H34 | 179.4° | 179.7° |
| CL31 | C30 | C32 | C33 | 179.8° | 180.0° |
| CL31 | C30 | C32 | H32 | 0.2° | 0.1° |
| C30 | C32 | C33 | H32 | 180.0° | 179.9° |
| C30 | C32 | C33 | C34 | 0.0° | 0.0° |
| C30 | C32 | C33 | H33 | 179.9° | 179.9° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.2° | 0.3° |
| C32 | C33 | C34 | H34 | 179.8° | 180.0° |
| H32 | C32 | C33 | C34 | 180.0° | 179.9° |
| H32 | C32 | C33 | H33 | 0.0° | 0.0° |
| C33 | C34 | C35 | H34 | 180.0° | 179.7° |
| C33 | C34 | C35 | CL36 | 179.9° | 179.7° |
| H33 | C33 | C34 | C35 | 179.8° | 179.7° |
| H33 | C33 | C34 | H34 | 0.2° | 0.0° |
| H34 | C34 | C35 | CL36 | 0.0° | 0.0° |
