7KM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C05 | sing | 1.48Å | 1.51Å | |
| C15 | O16 | doub | 1.22Å | 1.21Å | |
| C15 | N17 | sing | 1.35Å | 1.42Å | |
| C22 | S19 | sing | 1.76Å | 1.77Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | F04 | sing | 1.35Å | 1.34Å | |
| C03 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.51Å | |
| C09 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.39Å | |
| N18 | S19 | sing | 1.66Å | 1.64Å | |
| S19 | O20 | doub | 1.42Å | 1.43Å | |
| S19 | O21 | doub | 1.42Å | 1.44Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 119.6° | 119.9° |
| C10 | C09 | C07 | 121.9° | 120.1° |
| C10 | C09 | C14 | 120.0° | 119.7° |
| C09 | C10 | H101 | 120.2° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H101 | 120.2° | 120.1° |
| C10 | C11 | H111 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | C11 | 120.1° | 120.3° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| C13 | C12 | H121 | 120.0° | 119.8° |
| C13 | C14 | C09 | 120.3° | 119.9° |
| C14 | C13 | H131 | 120.1° | 119.9° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C05 | C15 | O16 | 120.9° | 120.1° |
| C05 | C15 | N17 | 117.7° | 119.9° |
| C15 | C05 | C03 | 121.3° | 120.1° |
| C15 | C05 | C06 | 117.8° | 120.1° |
| O16 | C15 | N17 | 121.4° | 120.0° |
| C15 | N17 | N18 | 120.6° | 120.0° |
| C15 | N17 | H171 | 119.7° | 120.0° |
| S19 | C22 | C23 | 120.1° | 120.0° |
| S19 | C22 | C27 | 119.6° | 120.0° |
| C22 | S19 | N18 | 110.7° | 107.2° |
| C22 | S19 | O20 | 109.6° | 106.4° |
| C22 | S19 | O21 | 110.5° | 106.4° |
| C23 | C22 | C27 | 120.3° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C22 | C23 | H231 | 120.1° | 120.0° |
| C22 | C27 | C26 | 119.7° | 120.0° |
| C22 | C27 | H271 | 120.1° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | H251 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C26 | C25 | H251 | 120.0° | 120.0° |
| C27 | C26 | H261 | 119.9° | 120.0° |
| C26 | C27 | H271 | 120.1° | 120.0° |
| C01 | C02 | C03 | 120.9° | 119.9° |
| C01 | C02 | C08 | 119.1° | 119.8° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C03 | C02 | C08 | 120.0° | 120.3° |
| C02 | C03 | F04 | 120.6° | 119.9° |
| C02 | C03 | C05 | 119.0° | 120.0° |
| C02 | C08 | C07 | 120.2° | 120.2° |
| C02 | C08 | H081 | 119.9° | 119.9° |
| F04 | C03 | C05 | 120.4° | 120.0° |
| C03 | C05 | C06 | 120.8° | 119.8° |
| C05 | C06 | C07 | 120.2° | 119.8° |
| C05 | C06 | H061 | 119.9° | 120.1° |
| C06 | C07 | C08 | 119.7° | 120.0° |
| C06 | C07 | C09 | 119.9° | 120.1° |
| C07 | C06 | H061 | 119.9° | 120.1° |
| C08 | C07 | C09 | 120.4° | 120.0° |
| C07 | C08 | H081 | 119.9° | 119.9° |
| C07 | C09 | C14 | 118.1° | 120.2° |
| C09 | C14 | H141 | 119.8° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| N17 | N18 | S19 | 117.9° | 120.0° |
| N18 | N17 | H171 | 119.7° | 120.0° |
| N17 | N18 | H181 | 107.3° | 119.9° |
| N18 | S19 | O20 | 108.7° | 106.4° |
| N18 | S19 | O21 | 112.3° | 106.4° |
| S19 | N18 | H181 | 107.3° | 120.1° |
| O20 | S19 | O21 | 104.8° | 123.2° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C10 | C09 | C14 | C13 | 0.8° | 0.0° |
| C10 | C09 | C07 | C06 | 39.2° | 0.1° |
| C10 | C09 | C07 | C08 | 142.5° | 179.7° |
| C10 | C09 | C07 | C14 | 178.9° | 179.9° |
| C09 | C10 | C11 | C12 | 1.0° | 0.0° |
| C09 | C10 | C11 | H111 | 179.0° | 180.0° |
| C10 | C09 | C14 | H141 | 179.2° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C09 | C07 | 180.0° | 179.9° |
| C11 | C10 | C09 | C14 | 1.1° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 179.4° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C09 | 0.4° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 179.4° | 180.0° |
| C12 | C13 | C14 | H141 | 179.6° | 180.0° |
| C13 | C14 | C09 | C07 | 179.8° | 180.0° |
| C13 | C14 | C09 | H141 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| C05 | C15 | O16 | N17 | 178.1° | 180.0° |
| C15 | C05 | C03 | C02 | 178.2° | 180.0° |
| C15 | C05 | C03 | F04 | 2.6° | 0.1° |
| C15 | C05 | C03 | C06 | 176.6° | 179.9° |
| C15 | C05 | C06 | C07 | 178.8° | 180.0° |
| C05 | C15 | N17 | N18 | 179.2° | 180.0° |
| C15 | C05 | C06 | H061 | 1.2° | 0.0° |
| C05 | C15 | N17 | H171 | 0.7° | 0.0° |
| O16 | C15 | C05 | C03 | 140.3° | 0.0° |
| O16 | C15 | C05 | C06 | 43.0° | 180.0° |
| O16 | C15 | N17 | N18 | 1.1° | 0.0° |
| O16 | C15 | N17 | H171 | 178.9° | 180.0° |
| N17 | C15 | C05 | C03 | 41.6° | 180.0° |
| N17 | C15 | C05 | C06 | 135.1° | 0.0° |
| C15 | N17 | N18 | H171 | 180.0° | 180.0° |
| C15 | N17 | N18 | S19 | 104.5° | 125.0° |
| C15 | N17 | N18 | H181 | 134.3° | 55.1° |
| S19 | C22 | C23 | C27 | 180.0° | 179.7° |
| S19 | C22 | C23 | C24 | 179.5° | 180.0° |
| S19 | C22 | C27 | C26 | 179.9° | 180.0° |
| C22 | S19 | N18 | N17 | 71.5° | 60.0° |
| C22 | S19 | N18 | O20 | 120.5° | 113.5° |
| C22 | S19 | N18 | O21 | 124.1° | 113.6° |
| C22 | S19 | O20 | O21 | 118.6° | 123.0° |
| C22 | S19 | N18 | H181 | 49.7° | 120.0° |
| S19 | C22 | C23 | H231 | 0.4° | 0.0° |
| S19 | C22 | C27 | H271 | 0.1° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C23 | C22 | C27 | C26 | 0.2° | 0.3° |
| C23 | C22 | S19 | N18 | 64.4° | 90.0° |
| C23 | C22 | S19 | O20 | 55.5° | 156.5° |
| C23 | C22 | S19 | O21 | 170.5° | 23.5° |
| C22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C23 | C22 | C27 | H271 | 179.8° | 179.7° |
| C27 | C22 | C23 | C24 | 0.5° | 0.2° |
| C22 | C27 | C26 | C25 | 0.1° | 0.0° |
| C22 | C27 | C26 | H271 | 180.0° | 180.0° |
| C27 | C22 | S19 | N18 | 115.6° | 90.3° |
| C27 | C22 | S19 | O20 | 124.4° | 23.2° |
| C27 | C22 | S19 | O21 | 9.4° | 156.2° |
| C22 | C27 | C26 | H261 | 179.9° | 179.8° |
| C27 | C22 | C23 | H231 | 179.5° | 179.8° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.2° | 0.3° |
| C23 | C24 | C25 | H251 | 179.8° | 179.9° |
| C24 | C25 | C26 | H251 | 180.0° | 179.8° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C24 | C25 | C26 | H261 | 179.9° | 180.0° |
| C25 | C24 | C23 | H231 | 179.5° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.8° |
| C26 | C25 | C24 | H241 | 179.8° | 179.8° |
| C25 | C26 | C27 | H271 | 179.9° | 180.0° |
| C27 | C26 | C25 | H251 | 179.8° | 180.0° |
| C01 | C02 | C03 | C08 | 179.1° | 179.8° |
| C01 | C02 | C03 | F04 | 0.7° | 0.1° |
| C01 | C02 | C03 | C05 | 178.5° | 180.0° |
| C01 | C02 | C08 | C07 | 179.1° | 179.7° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C01 | C02 | C08 | H081 | 1.0° | 0.0° |
| C02 | C03 | F04 | C05 | 179.1° | 179.9° |
| C02 | C03 | C05 | C06 | 1.6° | 0.1° |
| C03 | C02 | C08 | C07 | 0.1° | 0.5° |
| C03 | C02 | C01 | H012 | 89.5° | 89.9° |
| C03 | C02 | C01 | H013 | 150.5° | 150.0° |
| C03 | C02 | C01 | H011 | 30.4° | 30.1° |
| C03 | C02 | C08 | H081 | 179.9° | 179.8° |
| C08 | C02 | C03 | F04 | 179.8° | 179.7° |
| C08 | C02 | C03 | C05 | 0.6° | 0.2° |
| C02 | C08 | C07 | C06 | 0.5° | 0.6° |
| C02 | C08 | C07 | H081 | 180.0° | 179.7° |
| C02 | C08 | C07 | C09 | 178.7° | 179.7° |
| C08 | C02 | C01 | H012 | 89.6° | 90.3° |
| C08 | C02 | C01 | H013 | 30.4° | 29.8° |
| C08 | C02 | C01 | H011 | 150.4° | 149.7° |
| F04 | C03 | C05 | C06 | 179.2° | 180.0° |
| C03 | C05 | C06 | C07 | 2.1° | 0.0° |
| C03 | C05 | C06 | H061 | 177.9° | 179.9° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.5° | 0.3° |
| C05 | C06 | C07 | C09 | 179.7° | 180.0° |
| C06 | C07 | C08 | C09 | 178.2° | 179.7° |
| C06 | C07 | C09 | C14 | 139.7° | 180.0° |
| C06 | C07 | C08 | H081 | 179.5° | 179.7° |
| C08 | C07 | C09 | C14 | 38.6° | 0.3° |
| C08 | C07 | C06 | H061 | 178.5° | 179.7° |
| C07 | C09 | C10 | H101 | 0.0° | 0.2° |
| C09 | C07 | C06 | H061 | 0.3° | 0.1° |
| C09 | C07 | C08 | H081 | 1.3° | 0.0° |
| C07 | C09 | C14 | H141 | 0.2° | 0.0° |
| C14 | C09 | C10 | H101 | 178.9° | 179.7° |
| C09 | C14 | C13 | H131 | 179.6° | 180.0° |
| C12 | C11 | C10 | H101 | 179.0° | 179.8° |
| C11 | C12 | C13 | H131 | 179.7° | 179.9° |
| N17 | N18 | S19 | H181 | 121.2° | 179.9° |
| N17 | N18 | S19 | O20 | 49.0° | 53.6° |
| N17 | N18 | S19 | O21 | 164.4° | 173.5° |
| N18 | S19 | O20 | O21 | 120.2° | 122.9° |
| S19 | N18 | N17 | H171 | 75.5° | 55.0° |
| O20 | S19 | N18 | H181 | 170.2° | 126.5° |
| O21 | S19 | N18 | H181 | 74.3° | 6.4° |
| H101 | C10 | C11 | H111 | 1.0° | 0.3° |
| H131 | C13 | C12 | H121 | 0.3° | 0.0° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H241 | C24 | C23 | H231 | 0.5° | 0.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| H261 | C26 | C25 | H251 | 0.1° | 0.2° |
| H261 | C26 | C27 | H271 | 0.1° | 0.2° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 0.6° | 0.1° |
| H171 | N17 | N18 | H181 | 45.7° | 125.0° |
