5GZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C18 | sing | 1.74Å | 1.69Å | |
| O01 | S02 | doub | 1.42Å | 1.42Å | |
| S02 | C03 | sing | 1.76Å | 1.71Å | |
| S02 | N20 | sing | 1.66Å | 1.67Å | |
| S02 | O28 | doub | 1.42Å | 1.42Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.36Å | |
| O09 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | N12 | sing | 1.48Å | 1.52Å | |
| C11 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | O13 | sing | 1.22Å | 1.19Å | |
| N12 | O14 | doub | 1.22Å | 1.24Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N20 | C21 | sing | 1.46Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | N23 | sing | 1.47Å | 1.54Å | |
| N23 | C24 | sing | 1.47Å | 1.51Å | |
| N23 | C26 | sing | 1.47Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C18 | C10 | 121.0° | 120.0° |
| CL | C18 | C17 | 116.3° | 120.0° |
| O01 | S02 | C03 | 107.9° | 106.4° |
| O01 | S02 | N20 | 105.4° | 106.4° |
| O01 | S02 | O28 | 117.0° | 123.1° |
| C03 | S02 | N20 | 109.6° | 107.3° |
| C03 | S02 | O28 | 108.4° | 106.4° |
| S02 | C03 | C04 | 126.0° | 119.9° |
| S02 | C03 | C06 | 120.1° | 120.0° |
| N20 | S02 | O28 | 108.3° | 106.4° |
| S02 | N20 | C21 | 121.2° | 120.0° |
| S02 | N20 | HN20 | 106.4° | 120.0° |
| C04 | C03 | C06 | 113.8° | 120.1° |
| C03 | C04 | C05 | 124.0° | 120.1° |
| C03 | C04 | H04 | 118.0° | 120.0° |
| C03 | C06 | C07 | 124.2° | 120.1° |
| C03 | C06 | H06 | 117.9° | 119.9° |
| C04 | C05 | C08 | 119.6° | 119.9° |
| C05 | C04 | H04 | 118.0° | 119.9° |
| C04 | C05 | H05 | 120.2° | 120.1° |
| C05 | C08 | C07 | 118.5° | 119.8° |
| C05 | C08 | O09 | 121.2° | 120.1° |
| C08 | C05 | H05 | 120.2° | 120.0° |
| C06 | C07 | C08 | 119.8° | 119.9° |
| C07 | C06 | H06 | 117.9° | 119.9° |
| C06 | C07 | H07 | 120.1° | 120.1° |
| C07 | C08 | O09 | 120.3° | 120.1° |
| C08 | C07 | H07 | 120.1° | 120.0° |
| C08 | O09 | C10 | 120.0° | 118.0° |
| O09 | C10 | C11 | 121.6° | 120.0° |
| O09 | C10 | C18 | 121.7° | 120.1° |
| C11 | C10 | C18 | 116.6° | 119.9° |
| C10 | C11 | N12 | 125.8° | 120.0° |
| C10 | C11 | C15 | 121.3° | 119.9° |
| C10 | C18 | C17 | 122.6° | 119.9° |
| N12 | C11 | C15 | 112.9° | 120.0° |
| C11 | N12 | O13 | 120.2° | 120.0° |
| C11 | N12 | O14 | 117.2° | 120.0° |
| C11 | C15 | C16 | 119.9° | 120.1° |
| C11 | C15 | H15 | 120.1° | 120.0° |
| O13 | N12 | O14 | 122.5° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | C18 | 119.4° | 120.0° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.0° |
| N20 | C21 | C22 | 116.3° | 109.5° |
| C21 | N20 | HN20 | 106.5° | 120.0° |
| N20 | C21 | H21 | 107.7° | 109.5° |
| N20 | C21 | H21A | 107.7° | 109.5° |
| C21 | C22 | N23 | 110.1° | 109.4° |
| C22 | C21 | H21 | 107.7° | 109.4° |
| C22 | C21 | H21A | 107.8° | 109.5° |
| C21 | C22 | H22 | 109.3° | 109.4° |
| C21 | C22 | H22A | 109.3° | 109.5° |
| C22 | N23 | C24 | 110.1° | 111.0° |
| C22 | N23 | C26 | 109.3° | 111.0° |
| N23 | C22 | H22 | 109.3° | 109.5° |
| N23 | C22 | H22A | 109.3° | 109.5° |
| C24 | N23 | C26 | 110.0° | 111.0° |
| N23 | C24 | C25 | 115.3° | 109.4° |
| N23 | C24 | H24 | 108.0° | 109.4° |
| N23 | C24 | H24A | 108.0° | 109.5° |
| N23 | C26 | C27 | 113.9° | 109.5° |
| N23 | C26 | H26 | 108.4° | 109.5° |
| N23 | C26 | H26A | 108.4° | 109.5° |
| C25 | C24 | H24 | 108.0° | 109.5° |
| C25 | C24 | H24A | 108.0° | 109.5° |
| C24 | C25 | H25 | 109.5° | 109.4° |
| C24 | C25 | H25A | 109.4° | 109.5° |
| C24 | C25 | H25B | 109.4° | 109.5° |
| C27 | C26 | H26 | 108.3° | 109.4° |
| C27 | C26 | H26A | 108.3° | 109.4° |
| C26 | C27 | H27 | 109.5° | 109.5° |
| C26 | C27 | H27A | 109.4° | 109.5° |
| C26 | C27 | H27B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.6° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C18 | C10 | O09 | 2.7° | 0.0° |
| CL | C18 | C10 | C11 | 179.7° | 179.8° |
| CL | C18 | C10 | C17 | 179.3° | 179.8° |
| CL | C18 | C17 | C16 | 180.0° | 179.7° |
| CL | C18 | C17 | H17 | 0.0° | 0.0° |
| O01 | S02 | C03 | N20 | 114.4° | 113.5° |
| O01 | S02 | C03 | O28 | 127.6° | 132.9° |
| O01 | S02 | N20 | O28 | 125.9° | 132.9° |
| O01 | S02 | C03 | C04 | 150.1° | 156.5° |
| O01 | S02 | C03 | C06 | 31.0° | 23.3° |
| O01 | S02 | N20 | C21 | 50.8° | 48.6° |
| O01 | S02 | N20 | HN20 | 70.9° | 131.5° |
| C03 | S02 | N20 | O28 | 118.1° | 113.6° |
| S02 | C03 | C04 | C06 | 179.0° | 179.8° |
| S02 | C03 | C04 | C05 | 179.6° | 179.9° |
| S02 | C03 | C06 | C07 | 179.4° | 180.0° |
| C03 | S02 | N20 | C21 | 65.2° | 65.0° |
| S02 | C03 | C04 | H04 | 0.4° | 0.0° |
| S02 | C03 | C06 | H06 | 0.6° | 0.1° |
| C03 | S02 | N20 | HN20 | 173.2° | 115.0° |
| N20 | S02 | C03 | C04 | 95.6° | 90.0° |
| N20 | S02 | C03 | C06 | 83.3° | 90.2° |
| S02 | N20 | C21 | HN20 | 121.6° | 179.9° |
| S02 | N20 | C21 | C22 | 109.6° | 165.1° |
| S02 | N20 | C21 | H21 | 129.4° | 75.0° |
| S02 | N20 | C21 | H21A | 11.4° | 45.0° |
| O28 | S02 | C03 | C04 | 22.4° | 23.6° |
| O28 | S02 | C03 | C06 | 158.7° | 156.2° |
| O28 | S02 | N20 | C21 | 176.7° | 178.5° |
| O28 | S02 | N20 | HN20 | 55.1° | 1.4° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C08 | 0.7° | 0.0° |
| C04 | C03 | C06 | C07 | 0.3° | 0.2° |
| C03 | C04 | C05 | H05 | 179.3° | 180.0° |
| C04 | C03 | C06 | H06 | 179.7° | 179.7° |
| C06 | C03 | C04 | C05 | 0.7° | 0.3° |
| C03 | C06 | C07 | H06 | 180.0° | 179.9° |
| C03 | C06 | C07 | C08 | 0.0° | 0.2° |
| C06 | C03 | C04 | H04 | 179.3° | 179.8° |
| C03 | C06 | C07 | H07 | 180.0° | 179.9° |
| C04 | C05 | C08 | H05 | 180.0° | 180.0° |
| C04 | C05 | C08 | C07 | 0.3° | 0.3° |
| C04 | C05 | C08 | O09 | 179.8° | 180.0° |
| C05 | C08 | C07 | C06 | 0.0° | 0.4° |
| C05 | C08 | C07 | O09 | 179.9° | 179.7° |
| C05 | C08 | O09 | C10 | 16.0° | 180.0° |
| C08 | C05 | C04 | H04 | 179.3° | 180.0° |
| C05 | C08 | C07 | H07 | 180.0° | 179.7° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | O09 | 179.8° | 179.9° |
| C07 | C08 | O09 | C10 | 164.1° | 0.3° |
| C07 | C08 | C05 | H05 | 179.7° | 179.7° |
| C08 | C07 | C06 | H06 | 180.0° | 180.0° |
| C08 | O09 | C10 | C11 | 101.2° | 90.0° |
| C08 | O09 | C10 | C18 | 81.9° | 90.2° |
| O09 | C08 | C05 | H05 | 0.1° | 0.1° |
| O09 | C08 | C07 | H07 | 0.2° | 0.0° |
| O09 | C10 | C11 | C18 | 177.0° | 179.8° |
| O09 | C10 | C11 | N12 | 4.1° | 0.1° |
| O09 | C10 | C11 | C15 | 178.1° | 180.0° |
| O09 | C10 | C18 | C17 | 178.0° | 179.8° |
| C10 | C11 | N12 | C15 | 178.0° | 179.9° |
| C10 | C11 | N12 | O13 | 26.5° | 180.0° |
| C10 | C11 | N12 | O14 | 156.0° | 0.1° |
| C10 | C11 | C15 | C16 | 0.9° | 0.1° |
| C11 | C10 | C18 | C17 | 1.0° | 0.5° |
| C10 | C11 | C15 | H15 | 179.1° | 180.0° |
| C18 | C10 | C11 | N12 | 178.9° | 179.7° |
| C18 | C10 | C11 | C15 | 1.1° | 0.2° |
| C10 | C18 | C17 | C16 | 0.7° | 0.5° |
| C10 | C18 | C17 | H17 | 179.3° | 179.8° |
| C11 | N12 | O13 | O14 | 177.3° | 180.0° |
| N12 | C11 | C15 | C16 | 179.0° | 180.0° |
| N12 | C11 | C15 | H15 | 1.0° | 0.1° |
| C15 | C11 | N12 | O13 | 151.4° | 0.1° |
| C15 | C11 | N12 | O14 | 26.0° | 180.0° |
| C11 | C15 | C16 | H15 | 180.0° | 180.0° |
| C11 | C15 | C16 | C17 | 0.6° | 0.0° |
| C11 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.2° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.4° | 180.0° |
| C18 | C17 | C16 | H16 | 179.5° | 179.7° |
| N20 | C21 | C22 | H21 | 121.0° | 120.0° |
| N20 | C21 | C22 | H21A | 121.0° | 120.0° |
| N20 | C21 | C22 | N23 | 42.8° | 180.0° |
| N20 | C21 | H21 | H21A | 116.9° | 120.1° |
| N20 | C21 | C22 | H22 | 77.3° | 60.0° |
| N20 | C21 | C22 | H22A | 162.9° | 60.0° |
| C21 | C22 | N23 | H22 | 120.1° | 119.9° |
| C21 | C22 | N23 | H22A | 120.1° | 120.0° |
| C21 | C22 | N23 | C24 | 119.9° | 170.0° |
| C21 | C22 | N23 | C26 | 119.2° | 66.1° |
| C22 | C21 | N20 | HN20 | 12.0° | 15.0° |
| C22 | C21 | H21 | H21A | 116.9° | 120.0° |
| C21 | C22 | H22 | H22A | 119.7° | 120.0° |
| C22 | N23 | C24 | C26 | 120.5° | 123.9° |
| C22 | N23 | C24 | C25 | 66.3° | 75.8° |
| C22 | N23 | C26 | C27 | 50.7° | 164.1° |
| N23 | C22 | C21 | H21 | 163.8° | 60.0° |
| N23 | C22 | C21 | H21A | 78.2° | 60.0° |
| N23 | C22 | H22 | H22A | 119.7° | 120.1° |
| C22 | N23 | C24 | H24 | 54.6° | 44.2° |
| C22 | N23 | C24 | H24A | 172.8° | 164.3° |
| C22 | N23 | C26 | H26 | 171.4° | 76.0° |
| C22 | N23 | C26 | H26A | 69.9° | 44.1° |
| N23 | C24 | C25 | H24 | 120.9° | 119.9° |
| N23 | C24 | C25 | H24A | 120.8° | 120.0° |
| C24 | N23 | C26 | C27 | 171.7° | 72.0° |
| C24 | N23 | C22 | H22 | 0.2° | 50.0° |
| C24 | N23 | C22 | H22A | 120.0° | 70.0° |
| N23 | C24 | H24 | H24A | 117.3° | 120.0° |
| N23 | C24 | C25 | H25 | 180.0° | 174.5° |
| N23 | C24 | C25 | H25A | 60.0° | 54.5° |
| N23 | C24 | C25 | H25B | 60.0° | 65.5° |
| C24 | N23 | C26 | H26 | 67.6° | 47.9° |
| C24 | N23 | C26 | H26A | 51.1° | 168.0° |
| C26 | N23 | C24 | C25 | 173.2° | 160.3° |
| N23 | C26 | C27 | H26 | 120.7° | 120.0° |
| N23 | C26 | C27 | H26A | 120.7° | 120.0° |
| C26 | N23 | C22 | H22 | 120.7° | 174.0° |
| C26 | N23 | C22 | H22A | 0.9° | 53.9° |
| C26 | N23 | C24 | H24 | 65.9° | 79.7° |
| C26 | N23 | C24 | H24A | 52.4° | 40.3° |
| N23 | C26 | H26 | H26A | 118.0° | 120.0° |
| N23 | C26 | C27 | H27 | 180.0° | 60.8° |
| N23 | C26 | C27 | H27A | 60.0° | 59.1° |
| N23 | C26 | C27 | H27B | 60.0° | 179.2° |
| C25 | C24 | H24 | H24A | 117.3° | 120.0° |
| C24 | C25 | H25 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25B | 120.0° | 120.0° |
| C24 | C25 | H25A | H25B | 120.0° | 120.0° |
| C27 | C26 | H26 | H26A | 118.0° | 120.0° |
| C26 | C27 | H27 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27B | 120.0° | 120.0° |
| C26 | C27 | H27A | H27B | 120.0° | 120.0° |
| H04 | C04 | C05 | H05 | 0.6° | 0.0° |
| H06 | C06 | C07 | H07 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.0° |
| HN20 | N20 | C21 | H21 | 109.0° | 104.9° |
| HN20 | N20 | C21 | H21A | 133.0° | 135.0° |
| H21 | C21 | C22 | H22 | 43.7° | 180.0° |
| H21 | C21 | C22 | H22A | 76.2° | 60.0° |
| H21A | C21 | C22 | H22 | 161.7° | 60.0° |
| H21A | C21 | C22 | H22A | 41.9° | NaN° |
| H24 | C24 | C25 | H25 | 59.1° | 65.6° |
| H24 | C24 | C25 | H25A | 179.2° | 174.5° |
| H24 | C24 | C25 | H25B | 60.8° | 54.4° |
| H24A | C24 | C25 | H25 | 59.2° | 54.5° |
| H24A | C24 | C25 | H25A | 60.9° | 65.5° |
| H24A | C24 | C25 | H25B | 179.1° | 174.5° |
| H25 | C25 | H25A | H25B | 120.0° | 120.1° |
| H26 | C26 | C27 | H27 | 59.4° | 179.2° |
| H26 | C26 | C27 | H27A | 179.3° | 60.8° |
| H26 | C26 | C27 | H27B | 60.7° | 59.2° |
| H26A | C26 | C27 | H27 | 59.3° | 59.2° |
| H26A | C26 | C27 | H27A | 60.7° | 179.1° |
| H26A | C26 | C27 | H27B | 179.4° | 60.9° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
