032
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | CL13 | sing | 1.74Å | 1.72Å | |
| C15 | N14 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.48Å | 1.47Å | |
| C17 | O19 | doub | 1.22Å | 1.22Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | F26 | sing | 1.35Å | 1.33Å | |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | N27 | sing | 1.40Å | 1.43Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.33Å | |
| C01 | C02 | doub | 1.40Å | 1.40Å | Aromatic |
| C01 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | C07 | sing | 1.48Å | 1.47Å | Aromatic |
| C02 | N03 | sing | 1.31Å | 1.35Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| N03 | C06 | doub | 1.33Å | 1.34Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N14 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | C05 | sing | 1.47Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N27 | S28 | sing | 1.66Å | 1.72Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| S28 | O29 | doub | 1.42Å | 1.45Å | |
| S28 | O30 | doub | 1.42Å | 1.45Å | |
| S28 | C31 | sing | 1.81Å | 1.79Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å | |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 120.7° | 120.2° |
| C09 | C10 | CL13 | 119.8° | 119.9° |
| C10 | C09 | C08 | 119.6° | 120.1° |
| C10 | C09 | H09 | 120.2° | 119.9° |
| C11 | C10 | CL13 | 119.5° | 119.9° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C10 | C11 | H11 | 120.3° | 119.9° |
| N14 | C15 | C16 | 109.6° | 109.8° |
| N14 | C15 | H15 | 125.2° | 125.1° |
| C15 | N14 | C06 | 109.2° | 110.6° |
| C15 | N14 | H18 | 125.4° | 124.7° |
| C16 | C15 | H15 | 125.2° | 125.1° |
| C15 | C16 | C17 | 125.6° | 126.9° |
| C15 | C16 | C05 | 105.8° | 106.3° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C16 | C17 | O19 | 118.9° | 120.0° |
| C17 | C16 | C05 | 128.7° | 126.8° |
| C18 | C17 | O19 | 116.7° | 120.0° |
| C17 | C18 | C20 | 120.7° | 120.2° |
| C17 | C18 | C24 | 120.3° | 120.2° |
| C21 | C20 | C18 | 120.5° | 119.8° |
| C21 | C20 | F26 | 119.5° | 120.1° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | N27 | 118.2° | 120.0° |
| C18 | C20 | F26 | 120.0° | 120.1° |
| C20 | C18 | C24 | 119.0° | 119.7° |
| C22 | C21 | N27 | 121.7° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.3° |
| C21 | C22 | H22 | 120.0° | 119.8° |
| C21 | N27 | S28 | 119.4° | 120.0° |
| C21 | N27 | HN27 | 106.3° | 120.0° |
| C23 | C22 | H22 | 120.0° | 119.9° |
| C22 | C23 | C24 | 118.9° | 120.3° |
| C22 | C23 | H23 | 120.6° | 119.9° |
| C18 | C24 | C23 | 121.6° | 119.9° |
| C18 | C24 | F25 | 120.2° | 120.0° |
| C23 | C24 | F25 | 118.2° | 120.0° |
| C24 | C23 | H23 | 120.5° | 119.9° |
| C02 | C01 | C04 | 117.3° | 119.1° |
| C02 | C01 | C07 | 121.1° | 120.5° |
| C01 | C02 | N03 | 126.9° | 121.4° |
| C01 | C02 | H02 | 116.6° | 119.3° |
| C04 | C01 | C07 | 121.7° | 120.4° |
| C01 | C04 | C05 | 118.8° | 118.0° |
| C01 | C04 | H04 | 120.6° | 121.1° |
| C01 | C07 | C08 | 121.2° | 120.1° |
| C01 | C07 | C12 | 120.5° | 120.1° |
| N03 | C02 | H02 | 116.5° | 119.3° |
| C02 | N03 | C06 | 112.3° | 121.8° |
| N03 | C06 | N14 | 124.0° | 132.7° |
| N03 | C06 | C05 | 128.1° | 120.0° |
| C05 | C04 | H04 | 120.6° | 121.0° |
| C04 | C05 | C16 | 136.0° | 134.2° |
| C04 | C05 | C06 | 116.5° | 119.7° |
| C06 | N14 | H18 | 125.4° | 124.7° |
| N14 | C06 | C05 | 107.9° | 107.3° |
| C16 | C05 | C06 | 107.5° | 106.1° |
| C08 | C07 | C12 | 118.2° | 119.8° |
| C07 | C08 | C09 | 120.9° | 119.9° |
| C07 | C08 | H08 | 119.5° | 120.0° |
| C07 | C12 | C11 | 121.1° | 119.9° |
| C07 | C12 | H12 | 119.4° | 120.0° |
| S28 | N27 | HN27 | 106.3° | 120.0° |
| N27 | S28 | O29 | 109.2° | 104.3° |
| N27 | S28 | O30 | 111.5° | 104.3° |
| N27 | S28 | C31 | 102.7° | 104.5° |
| O29 | S28 | O30 | 120.7° | 121.0° |
| O29 | S28 | C31 | 104.6° | 110.5° |
| O30 | S28 | C31 | 106.3° | 110.5° |
| S28 | C31 | C32 | 114.9° | 109.5° |
| S28 | C31 | H31 | 107.7° | 109.4° |
| S28 | C31 | H31A | 107.7° | 109.5° |
| C32 | C31 | H31 | 107.7° | 109.5° |
| C32 | C31 | H31A | 107.7° | 109.5° |
| C31 | C32 | C33 | 110.1° | 109.5° |
| C31 | C32 | H32 | 109.3° | 109.5° |
| C31 | C32 | H32A | 109.2° | 109.5° |
| H31 | C31 | H31A | 111.2° | 109.4° |
| C33 | C32 | H32 | 109.2° | 109.5° |
| C33 | C32 | H32A | 109.3° | 109.5° |
| C32 | C33 | H33 | 109.5° | 109.5° |
| C32 | C33 | H33A | 109.5° | 109.5° |
| C32 | C33 | H33B | 109.4° | 109.4° |
| H32 | C32 | H32A | 109.7° | 109.5° |
| H33 | C33 | H33A | 109.5° | 109.5° |
| H33 | C33 | H33B | 109.5° | 109.4° |
| H33A | C33 | H33B | 109.5° | 109.5° |
| C09 | C08 | H08 | 119.5° | 120.1° |
| C08 | C09 | H09 | 120.2° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | H12 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | CL13 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.3° | 0.0° |
| C10 | C09 | C08 | H09 | 180.0° | 180.0° |
| C10 | C09 | C08 | H08 | 179.7° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.0° |
| C09 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.3° | 0.1° |
| C11 | C10 | C09 | C08 | 0.0° | 0.0° |
| C11 | C10 | C09 | H09 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| CL13 | C10 | C09 | C08 | 180.0° | 179.7° |
| CL13 | C10 | C09 | H09 | 0.0° | 0.3° |
| CL13 | C10 | C11 | C12 | 180.0° | 179.7° |
| CL13 | C10 | C11 | H11 | 0.0° | 0.3° |
| N14 | C15 | C16 | H15 | 180.0° | 179.7° |
| N14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | N14 | C06 | N03 | 180.0° | 180.0° |
| C15 | N14 | C06 | H18 | 180.0° | 179.9° |
| N14 | C15 | C16 | C05 | 0.0° | 0.0° |
| C15 | N14 | C06 | C05 | 0.1° | 0.1° |
| C15 | C16 | C17 | C05 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 5.1° |
| C15 | C16 | C17 | O19 | 152.9° | 175.0° |
| C15 | C16 | C05 | C04 | 180.0° | 180.0° |
| C16 | C15 | N14 | C06 | 0.1° | 0.0° |
| C16 | C15 | N14 | H18 | 179.9° | 180.0° |
| C15 | C16 | C05 | C06 | 0.1° | 0.0° |
| H15 | C15 | C16 | C17 | 0.2° | 0.3° |
| H15 | C15 | N14 | C06 | 179.9° | 179.8° |
| H15 | C15 | N14 | H18 | 0.1° | 0.3° |
| H15 | C15 | C16 | C05 | 180.0° | 179.7° |
| C16 | C17 | C18 | O19 | 154.4° | 180.0° |
| C16 | C17 | C18 | C20 | 112.2° | 95.0° |
| C16 | C17 | C18 | C24 | 68.4° | 85.0° |
| C17 | C16 | C05 | C04 | 0.2° | 0.0° |
| C17 | C16 | C05 | C06 | 179.9° | 179.9° |
| C17 | C18 | C20 | C21 | 180.0° | 180.0° |
| C17 | C18 | C20 | C24 | 179.3° | 180.0° |
| C17 | C18 | C20 | F26 | 0.4° | 0.2° |
| C17 | C18 | C24 | C23 | 179.9° | 180.0° |
| C17 | C18 | C24 | F25 | 0.4° | 0.0° |
| C18 | C17 | C16 | C05 | 179.3° | 175.0° |
| O19 | C17 | C18 | C20 | 42.2° | 85.1° |
| O19 | C17 | C18 | C24 | 137.2° | 94.9° |
| O19 | C17 | C16 | C05 | 26.9° | 5.0° |
| C21 | C20 | C18 | F26 | 179.6° | 179.8° |
| C20 | C21 | C22 | N27 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | C18 | C24 | 0.6° | 0.0° |
| C20 | C21 | N27 | S28 | 179.6° | 144.5° |
| C20 | C21 | N27 | HN27 | 60.3° | 35.5° |
| C18 | C20 | C21 | C22 | 0.3° | 0.0° |
| C18 | C20 | C21 | N27 | 179.7° | 180.0° |
| C20 | C18 | C24 | C23 | 0.6° | 0.0° |
| C20 | C18 | C24 | F25 | 179.7° | 180.0° |
| F26 | C20 | C21 | C22 | 179.9° | 179.8° |
| F26 | C20 | C21 | N27 | 0.1° | 0.3° |
| F26 | C20 | C18 | C24 | 179.8° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C21 | N27 | S28 | 0.4° | 35.5° |
| C22 | C21 | N27 | HN27 | 119.7° | 144.5° |
| N27 | C21 | C22 | C23 | 180.0° | 180.0° |
| N27 | C21 | C22 | H22 | 0.0° | 0.0° |
| C21 | N27 | S28 | HN27 | 120.0° | 180.0° |
| C21 | N27 | S28 | O29 | 179.4° | 176.0° |
| C21 | N27 | S28 | O30 | 43.6° | 56.1° |
| C21 | N27 | S28 | C31 | 69.9° | 60.0° |
| C22 | C23 | C24 | C18 | 0.3° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | F25 | 180.0° | 180.0° |
| H22 | C22 | C23 | C24 | 180.0° | 179.9° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| C18 | C24 | C23 | F25 | 179.7° | 179.9° |
| C18 | C24 | C23 | H23 | 179.7° | 180.0° |
| F25 | C24 | C23 | H23 | 0.0° | 0.1° |
| C02 | C01 | C04 | C07 | 179.7° | 180.0° |
| C01 | C02 | N03 | H02 | 180.0° | 180.0° |
| C01 | C02 | N03 | C06 | 0.1° | 0.0° |
| C02 | C01 | C04 | C05 | 0.1° | 0.0° |
| C02 | C01 | C04 | H04 | 180.0° | 180.0° |
| C02 | C01 | C07 | C08 | 142.0° | 0.0° |
| C02 | C01 | C07 | C12 | 38.7° | 179.9° |
| C04 | C01 | C02 | N03 | 0.1° | 0.0° |
| C04 | C01 | C02 | H02 | 179.9° | 180.0° |
| C01 | C04 | C05 | H04 | 180.0° | 180.0° |
| C01 | C04 | C05 | C16 | 179.9° | 180.0° |
| C01 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C01 | C07 | C08 | 38.4° | 180.0° |
| C04 | C01 | C07 | C12 | 140.9° | 0.1° |
| C07 | C01 | C02 | N03 | 179.6° | 180.0° |
| C07 | C01 | C02 | H02 | 0.5° | 0.0° |
| C07 | C01 | C04 | C05 | 179.6° | 180.0° |
| C07 | C01 | C04 | H04 | 0.4° | 0.0° |
| C01 | C07 | C08 | C12 | 179.3° | 179.9° |
| C01 | C07 | C08 | C09 | 179.8° | 180.0° |
| C01 | C07 | C08 | H08 | 0.2° | 0.1° |
| C01 | C07 | C12 | C11 | 179.9° | 180.0° |
| C01 | C07 | C12 | H12 | 0.1° | 0.1° |
| C02 | N03 | C06 | N14 | 179.9° | 180.0° |
| C02 | N03 | C06 | C05 | 0.0° | 0.1° |
| H02 | C02 | N03 | C06 | 179.9° | 180.0° |
| N03 | C06 | C05 | C04 | 0.1° | 0.0° |
| N03 | C06 | N14 | C05 | 179.9° | 179.9° |
| N03 | C06 | N14 | H18 | 0.0° | 0.1° |
| N03 | C06 | C05 | C16 | 180.0° | 180.0° |
| C04 | C05 | C06 | N14 | 179.9° | 180.0° |
| C04 | C05 | C16 | C06 | 179.9° | 180.0° |
| H04 | C04 | C05 | C16 | 0.0° | 0.0° |
| H04 | C04 | C05 | C06 | 180.0° | 180.0° |
| N14 | C06 | C05 | C16 | 0.1° | 0.1° |
| H18 | N14 | C06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | H09 | 179.7° | 179.9° |
| C08 | C07 | C12 | C11 | 0.5° | 0.1° |
| C08 | C07 | C12 | H12 | 179.5° | 180.0° |
| C12 | C07 | C08 | C09 | 0.5° | 0.1° |
| C12 | C07 | C08 | H08 | 179.5° | 180.0° |
| C07 | C12 | C11 | H12 | 180.0° | 179.9° |
| C07 | C12 | C11 | H11 | 179.7° | 180.0° |
| N27 | S28 | O29 | O30 | 131.1° | 116.8° |
| N27 | S28 | O29 | C31 | 109.4° | 111.8° |
| N27 | S28 | O30 | C31 | 111.2° | 111.8° |
| N27 | S28 | C31 | C32 | 79.5° | 180.0° |
| N27 | S28 | C31 | H31 | 40.5° | 60.0° |
| N27 | S28 | C31 | H31A | 160.5° | 59.9° |
| HN27 | N27 | S28 | O29 | 59.4° | 4.0° |
| HN27 | N27 | S28 | O30 | 76.4° | 123.9° |
| HN27 | N27 | S28 | C31 | 170.1° | 120.0° |
| O29 | S28 | O30 | C31 | 118.6° | 131.5° |
| O29 | S28 | C31 | C32 | 34.5° | 68.3° |
| O29 | S28 | C31 | H31 | 154.5° | 171.6° |
| O29 | S28 | C31 | H31A | 85.5° | 51.7° |
| O30 | S28 | C31 | C32 | 163.2° | 68.4° |
| O30 | S28 | C31 | H31 | 76.8° | 51.7° |
| O30 | S28 | C31 | H31A | 43.2° | 171.6° |
| S28 | C31 | C32 | H31 | 120.0° | 120.0° |
| S28 | C31 | C32 | H31A | 120.0° | 120.1° |
| S28 | C31 | H31 | H31A | 117.8° | 120.0° |
| S28 | C31 | C32 | C33 | 142.0° | 180.0° |
| S28 | C31 | C32 | H32 | 98.0° | 60.0° |
| S28 | C31 | C32 | H32A | 22.0° | 60.0° |
| C32 | C31 | H31 | H31A | 117.8° | 120.0° |
| C31 | C32 | C33 | H32 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32A | 120.0° | 120.0° |
| C31 | C32 | H32 | H32A | 119.7° | 120.0° |
| C31 | C32 | C33 | H33 | 180.0° | 60.0° |
| C31 | C32 | C33 | H33A | 60.0° | 60.0° |
| C31 | C32 | C33 | H33B | 60.0° | 180.0° |
| H31 | C31 | C32 | C33 | 22.0° | 60.0° |
| H31 | C31 | C32 | H32 | 142.0° | 180.0° |
| H31 | C31 | C32 | H32A | 98.0° | 60.0° |
| H31A | C31 | C32 | C33 | 98.0° | 59.9° |
| H31A | C31 | C32 | H32 | 22.0° | 60.1° |
| H31A | C31 | C32 | H32A | 142.0° | 179.9° |
| C33 | C32 | H32 | H32A | 119.8° | 120.0° |
| C32 | C33 | H33 | H33A | 120.0° | 120.0° |
| C32 | C33 | H33 | H33B | 120.0° | 119.9° |
| C32 | C33 | H33A | H33B | 120.0° | 120.0° |
| H32 | C32 | C33 | H33 | 60.0° | 180.0° |
| H32 | C32 | C33 | H33A | 180.0° | 60.0° |
| H32 | C32 | C33 | H33B | 60.0° | 60.0° |
| H32A | C32 | C33 | H33 | 60.0° | 59.9° |
| H32A | C32 | C33 | H33A | 60.0° | 180.0° |
| H32A | C32 | C33 | H33B | 180.0° | 60.0° |
| H33 | C33 | H33A | H33B | 120.0° | 120.0° |
| H08 | C08 | C09 | H09 | 0.3° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
