I93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C16 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.44Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | sing | 1.38Å | 1.43Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C07 | C05 | doub | 1.40Å | 1.46Å | Aromatic |
| C05 | F06 | sing | 1.35Å | 1.35Å | |
| C16 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.52Å | |
| O09 | C08 | doub | 1.21Å | 1.32Å | |
| C08 | C10 | sing | 1.51Å | 1.43Å | |
| C11 | C10 | sing | 1.51Å | 1.39Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O12 | C11 | doub | 1.21Å | 1.36Å | |
| C11 | C13 | sing | 1.49Å | 1.47Å | |
| O15 | C13 | doub | 1.21Å | 1.24Å | |
| C13 | O14 | sing | 1.35Å | 1.38Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| CL17 | C16 | sing | 1.74Å | 1.60Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.4° |
| C02 | C01 | H01B | 109.4° | 109.4° |
| C01 | C02 | C16 | 122.3° | 119.9° |
| C01 | C02 | C03 | 123.2° | 119.9° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| C16 | C02 | C03 | 114.4° | 120.3° |
| C02 | C16 | C07 | 124.6° | 119.8° |
| C02 | C16 | CL17 | 120.3° | 120.1° |
| C02 | C03 | C04 | 125.0° | 120.4° |
| C02 | C03 | H03 | 117.5° | 119.8° |
| C04 | C03 | H03 | 117.5° | 119.8° |
| C03 | C04 | C05 | 118.3° | 120.2° |
| C03 | C04 | H04 | 120.9° | 119.9° |
| C05 | C04 | H04 | 120.8° | 119.9° |
| C04 | C05 | C07 | 119.7° | 119.8° |
| C04 | C05 | F06 | 121.1° | 120.1° |
| C07 | C05 | F06 | 119.1° | 120.1° |
| C05 | C07 | C16 | 117.9° | 119.6° |
| C05 | C07 | C08 | 122.9° | 120.2° |
| C16 | C07 | C08 | 119.1° | 120.2° |
| C07 | C16 | CL17 | 115.0° | 120.1° |
| C07 | C08 | O09 | 111.9° | 120.0° |
| C07 | C08 | C10 | 122.1° | 120.0° |
| O09 | C08 | C10 | 116.4° | 120.0° |
| C08 | C10 | C11 | 130.4° | 109.5° |
| C08 | C10 | H10 | 103.0° | 109.5° |
| C08 | C10 | H10A | 103.0° | 109.5° |
| C11 | C10 | H10 | 103.0° | 109.4° |
| C11 | C10 | H10A | 103.0° | 109.5° |
| C10 | C11 | O12 | 121.9° | 120.0° |
| C10 | C11 | C13 | 118.5° | 120.0° |
| H10 | C10 | H10A | 115.1° | 109.5° |
| O12 | C11 | C13 | 109.1° | 120.0° |
| C11 | C13 | O15 | 119.2° | 120.0° |
| C11 | C13 | O14 | 122.2° | 120.0° |
| O15 | C13 | O14 | 116.6° | 120.0° |
| C13 | O14 | HO14 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 119.9° |
| C01 | C02 | C16 | C03 | 179.3° | 179.7° |
| C01 | C02 | C03 | C04 | 177.8° | 180.0° |
| C01 | C02 | C03 | H03 | 2.2° | 0.1° |
| C01 | C02 | C16 | C07 | 178.4° | 179.7° |
| C01 | C02 | C16 | CL17 | 0.9° | 0.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | C02 | C16 | 90.4° | 90.3° |
| H01 | C01 | C02 | C03 | 90.4° | 90.0° |
| H01A | C01 | C02 | C16 | 149.6° | 29.7° |
| H01A | C01 | C02 | C03 | 29.6° | 150.0° |
| H01B | C01 | C02 | C16 | 29.6° | 149.7° |
| H01B | C01 | C02 | C03 | 149.6° | 30.0° |
| C16 | C02 | C03 | C04 | 1.5° | 0.3° |
| C16 | C02 | C03 | H03 | 178.5° | 179.8° |
| C02 | C16 | C07 | C05 | 0.2° | 0.6° |
| C02 | C16 | C07 | CL17 | 177.6° | 179.7° |
| C02 | C16 | C07 | C08 | 177.7° | 179.8° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.4° | 0.1° |
| C02 | C03 | C04 | H04 | 178.6° | 180.0° |
| C03 | C02 | C16 | C07 | 0.9° | 0.6° |
| C03 | C02 | C16 | CL17 | 178.4° | 179.7° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C07 | 0.6° | 0.1° |
| C03 | C04 | C05 | F06 | 175.1° | 180.0° |
| H03 | C03 | C04 | C05 | 178.6° | 180.0° |
| H03 | C03 | C04 | H04 | 1.4° | 0.1° |
| C04 | C05 | C07 | F06 | 175.8° | 179.9° |
| C04 | C05 | C07 | C16 | 0.0° | 0.3° |
| C04 | C05 | C07 | C08 | 177.4° | 180.0° |
| H04 | C04 | C05 | C07 | 179.4° | 180.0° |
| H04 | C04 | C05 | F06 | 4.9° | 0.1° |
| C05 | C07 | C16 | C08 | 177.5° | 179.7° |
| C05 | C07 | C08 | O09 | 116.7° | 180.0° |
| C05 | C07 | C08 | C10 | 28.1° | 0.1° |
| C05 | C07 | C16 | CL17 | 177.9° | 179.7° |
| F06 | C05 | C07 | C16 | 175.8° | 179.8° |
| F06 | C05 | C07 | C08 | 1.7° | 0.1° |
| C16 | C07 | C08 | O09 | 60.7° | 0.3° |
| C16 | C07 | C08 | C10 | 154.5° | 179.7° |
| C07 | C08 | O09 | C10 | 147.0° | 180.0° |
| C07 | C08 | C10 | C11 | 179.2° | 180.0° |
| C07 | C08 | C10 | H10 | 59.3° | 60.0° |
| C07 | C08 | C10 | H10A | 60.8° | 60.0° |
| C08 | C07 | C16 | CL17 | 4.6° | 0.1° |
| O09 | C08 | C10 | C11 | 37.4° | 0.0° |
| O09 | C08 | C10 | H10 | 157.4° | 120.0° |
| O09 | C08 | C10 | H10A | 82.6° | 120.0° |
| C08 | C10 | C11 | H10 | 120.0° | 120.0° |
| C08 | C10 | C11 | H10A | 120.0° | 120.0° |
| C08 | C10 | H10 | H10A | 111.3° | 120.0° |
| C08 | C10 | C11 | O12 | 19.6° | 0.0° |
| C08 | C10 | C11 | C13 | 160.7° | 180.0° |
| C11 | C10 | H10 | H10A | 111.3° | 120.0° |
| C10 | C11 | O12 | C13 | 144.2° | 180.0° |
| C10 | C11 | C13 | O15 | 116.1° | 0.0° |
| C10 | C11 | C13 | O14 | 47.5° | 180.0° |
| H10 | C10 | C11 | O12 | 139.6° | 120.0° |
| H10 | C10 | C11 | C13 | 79.3° | 60.0° |
| H10A | C10 | C11 | O12 | 100.3° | 120.0° |
| H10A | C10 | C11 | C13 | 40.7° | 60.0° |
| O12 | C11 | C13 | O15 | 29.5° | 180.0° |
| O12 | C11 | C13 | O14 | 166.9° | 0.0° |
| C11 | C13 | O15 | O14 | 164.5° | 180.0° |
| C11 | C13 | O14 | HO14 | 164.0° | 180.0° |
| O15 | C13 | O14 | HO14 | 0.0° | 0.0° |
