6N9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | S04 | doub | 1.42Å | 1.43Å | |
| O07 | S04 | doub | 1.42Å | 1.44Å | |
| C03 | S04 | sing | 1.81Å | 1.77Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| S04 | N05 | sing | 1.66Å | 1.65Å | |
| N05 | C08 | sing | 1.40Å | 1.41Å | |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | F14 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | F15 | sing | 1.35Å | 1.34Å | |
| C12 | C16 | sing | 1.48Å | 1.53Å | |
| C16 | O18 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | sing | 1.47Å | 1.55Å | |
| C22 | C17 | doub | 1.37Å | 1.40Å | Aromatic |
| C22 | N21 | sing | 1.36Å | 1.34Å | Aromatic |
| C17 | C19 | sing | 1.47Å | 1.43Å | Aromatic |
| N21 | C20 | sing | 1.38Å | 1.33Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | N26 | sing | 1.33Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| N26 | C25 | doub | 1.31Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.48Å | 1.50Å | |
| C32 | C27 | doub | 1.39Å | 1.47Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.47Å | Aromatic |
| C31 | C30 | doub | 1.39Å | 1.30Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.28Å | Aromatic |
| C30 | O33 | sing | 1.36Å | 1.41Å | |
| C34 | O33 | sing | 1.43Å | 1.43Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N21 | H1 | sing | 0.97Å | 1.00Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H2 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | S04 | O07 | 102.1° | 121.0° |
| O06 | S04 | C03 | 111.4° | 110.6° |
| O06 | S04 | N05 | 110.7° | 104.3° |
| O07 | S04 | C03 | 106.3° | 110.5° |
| O07 | S04 | N05 | 110.6° | 104.3° |
| S04 | C03 | C02 | 113.3° | 109.5° |
| C03 | S04 | N05 | 114.9° | 104.5° |
| S04 | C03 | H032 | 108.5° | 109.5° |
| S04 | C03 | H031 | 108.5° | 109.5° |
| C03 | C02 | C01 | 106.7° | 109.5° |
| C03 | C02 | H022 | 110.1° | 109.5° |
| C03 | C02 | H021 | 110.2° | 109.5° |
| C02 | C03 | H032 | 108.5° | 109.5° |
| C02 | C03 | H031 | 108.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H022 | 110.1° | 109.4° |
| C01 | C02 | H021 | 110.1° | 109.4° |
| S04 | N05 | C08 | 121.5° | 120.0° |
| S04 | N05 | H051 | 106.4° | 120.0° |
| N05 | C08 | C09 | 125.1° | 119.9° |
| N05 | C08 | C13 | 114.1° | 120.0° |
| C08 | N05 | H051 | 106.4° | 120.0° |
| C08 | C09 | C10 | 119.3° | 120.3° |
| C09 | C08 | C13 | 120.9° | 120.0° |
| C08 | C09 | H091 | 120.4° | 119.9° |
| C09 | C10 | C11 | 119.4° | 120.2° |
| C09 | C10 | H101 | 120.3° | 119.9° |
| C10 | C09 | H091 | 120.4° | 119.8° |
| C08 | C13 | F14 | 116.8° | 120.1° |
| C08 | C13 | C12 | 120.3° | 119.8° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C10 | C11 | F15 | 121.7° | 120.0° |
| C11 | C10 | H101 | 120.3° | 119.8° |
| F14 | C13 | C12 | 122.8° | 120.1° |
| C13 | C12 | C11 | 120.0° | 119.7° |
| C13 | C12 | C16 | 121.2° | 120.1° |
| C12 | C11 | F15 | 118.1° | 120.0° |
| C11 | C12 | C16 | 118.8° | 120.2° |
| C12 | C16 | O18 | 122.7° | 120.0° |
| C12 | C16 | C17 | 114.8° | 120.0° |
| O18 | C16 | C17 | 122.4° | 120.0° |
| C16 | C17 | C22 | 124.9° | 126.9° |
| C16 | C17 | C19 | 128.2° | 126.8° |
| C17 | C22 | N21 | 108.0° | 109.7° |
| C22 | C17 | C19 | 106.9° | 106.3° |
| C17 | C22 | H221 | 126.0° | 125.1° |
| C22 | N21 | C20 | 111.0° | 110.6° |
| N21 | C22 | H221 | 126.0° | 125.2° |
| C22 | N21 | H1 | 124.5° | 124.7° |
| C17 | C19 | C20 | 104.8° | 106.0° |
| C17 | C19 | C23 | 138.3° | 134.2° |
| N21 | C20 | C19 | 109.2° | 107.3° |
| N21 | C20 | N26 | 132.0° | 132.7° |
| C20 | N21 | H1 | 124.5° | 124.7° |
| C20 | C19 | C23 | 116.9° | 119.8° |
| C19 | C20 | N26 | 118.7° | 119.9° |
| C19 | C23 | C24 | 124.8° | 118.0° |
| C19 | C23 | H231 | 117.6° | 121.0° |
| C20 | N26 | C25 | 123.6° | 121.9° |
| C23 | C24 | C25 | 115.9° | 119.0° |
| C23 | C24 | C27 | 124.5° | 120.5° |
| C24 | C23 | H231 | 117.6° | 121.0° |
| N26 | C25 | C24 | 120.0° | 121.4° |
| N26 | C25 | H251 | 120.0° | 119.3° |
| C25 | C24 | C27 | 119.5° | 120.5° |
| C24 | C25 | H251 | 120.0° | 119.3° |
| C24 | C27 | C32 | 127.4° | 120.0° |
| C24 | C27 | C28 | 123.1° | 120.1° |
| C27 | C32 | C31 | 121.8° | 119.9° |
| C32 | C27 | C28 | 109.4° | 119.9° |
| C27 | C32 | H321 | 119.1° | 120.1° |
| C32 | C31 | C30 | 121.9° | 120.1° |
| C32 | C31 | H311 | 119.1° | 119.9° |
| C31 | C32 | H321 | 119.1° | 120.1° |
| C27 | C28 | C29 | 122.8° | 120.0° |
| C27 | C28 | H281 | 118.6° | 120.0° |
| C31 | C30 | C29 | 121.7° | 120.1° |
| C31 | C30 | O33 | 121.1° | 119.9° |
| C30 | C31 | H311 | 119.0° | 120.0° |
| C28 | C29 | C30 | 122.3° | 120.1° |
| C29 | C28 | H281 | 118.6° | 120.1° |
| C28 | C29 | H291 | 118.9° | 120.0° |
| C29 | C30 | O33 | 117.2° | 120.0° |
| C30 | C29 | H291 | 118.8° | 119.9° |
| C30 | O33 | C34 | 116.0° | 117.0° |
| O33 | C34 | H342 | 109.5° | 109.5° |
| O33 | C34 | H2 | 109.5° | 109.5° |
| O33 | C34 | H341 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H342 | C34 | H2 | 109.5° | 109.4° |
| H342 | C34 | H341 | 109.5° | 109.4° |
| H2 | C34 | H341 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | S04 | O07 | C03 | 116.8° | 131.5° |
| O06 | S04 | O07 | N05 | 117.9° | 116.8° |
| O06 | S04 | C03 | N05 | 126.9° | 111.7° |
| O06 | S04 | C03 | C02 | 83.1° | 68.3° |
| O06 | S04 | N05 | C08 | 159.2° | 56.1° |
| O06 | S04 | C03 | H032 | 156.3° | 171.6° |
| O06 | S04 | C03 | H031 | 37.4° | 51.7° |
| O06 | S04 | N05 | H051 | 79.1° | 123.9° |
| O07 | S04 | C03 | N05 | 122.6° | 111.6° |
| O07 | S04 | C03 | C02 | 166.4° | 68.4° |
| O07 | S04 | N05 | C08 | 46.7° | 176.1° |
| O07 | S04 | C03 | H032 | 45.9° | 51.7° |
| O07 | S04 | C03 | H031 | 73.0° | 171.7° |
| O07 | S04 | N05 | H051 | 168.4° | 3.9° |
| S04 | C03 | C02 | H032 | 120.6° | 120.1° |
| S04 | C03 | C02 | H031 | 120.6° | 120.0° |
| S04 | C03 | C02 | C01 | 178.0° | 180.0° |
| C03 | S04 | N05 | C08 | 73.6° | 60.0° |
| S04 | C03 | C02 | H022 | 58.4° | 60.0° |
| S04 | C03 | C02 | H021 | 62.4° | 60.1° |
| S04 | C03 | H032 | H031 | 118.3° | 120.0° |
| C03 | S04 | N05 | H051 | 48.1° | 120.0° |
| C03 | C02 | C01 | H022 | 119.6° | 120.0° |
| C03 | C02 | C01 | H021 | 119.6° | 120.0° |
| C02 | C03 | S04 | N05 | 43.8° | 180.0° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 59.9° |
| C03 | C02 | H022 | H021 | 121.3° | 120.0° |
| C02 | C03 | H032 | H031 | 118.2° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 121.2° | 119.9° |
| C01 | C02 | C03 | H032 | 61.4° | 60.0° |
| C01 | C02 | C03 | H031 | 57.4° | 60.0° |
| S04 | N05 | C08 | H051 | 121.7° | 180.0° |
| S04 | N05 | C08 | C09 | 3.8° | 35.4° |
| S04 | N05 | C08 | C13 | 176.7° | 144.8° |
| N05 | S04 | C03 | H032 | 76.8° | 60.0° |
| N05 | S04 | C03 | H031 | 164.3° | 60.0° |
| N05 | C08 | C09 | C13 | 179.4° | 179.8° |
| N05 | C08 | C09 | C10 | 179.7° | 179.8° |
| N05 | C08 | C13 | F14 | 0.5° | 0.0° |
| N05 | C08 | C13 | C12 | 179.3° | 179.5° |
| N05 | C08 | C09 | H091 | 0.3° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | C13 | F14 | 180.0° | 179.7° |
| C09 | C08 | C13 | C12 | 1.2° | 0.8° |
| C08 | C09 | C10 | H101 | 179.8° | 179.7° |
| C09 | C08 | N05 | H051 | 117.9° | 144.6° |
| C10 | C09 | C08 | C13 | 0.3° | 0.5° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C09 | C10 | C11 | F15 | 179.7° | 179.6° |
| C08 | C13 | F14 | C12 | 178.7° | 179.5° |
| C08 | C13 | C12 | C11 | 1.7° | 0.6° |
| C08 | C13 | C12 | C16 | 179.1° | 180.0° |
| C13 | C08 | N05 | H051 | 61.6° | 35.2° |
| C13 | C08 | C09 | H091 | 179.7° | 179.4° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | F15 | 179.4° | 179.9° |
| C10 | C11 | C12 | C16 | 178.8° | 179.5° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| F14 | C13 | C12 | C11 | 179.6° | 180.0° |
| F14 | C13 | C12 | C16 | 2.2° | 0.5° |
| C13 | C12 | C11 | C16 | 177.5° | 179.4° |
| C13 | C12 | C11 | F15 | 179.3° | 180.0° |
| C13 | C12 | C16 | O18 | 74.3° | 93.2° |
| C13 | C12 | C16 | C17 | 106.1° | 86.8° |
| C11 | C12 | C16 | O18 | 108.3° | 86.2° |
| C11 | C12 | C16 | C17 | 71.3° | 93.7° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| F15 | C11 | C12 | C16 | 1.9° | 0.6° |
| F15 | C11 | C10 | H101 | 0.3° | 0.1° |
| C12 | C16 | O18 | C17 | 179.5° | 180.0° |
| C12 | C16 | C17 | C22 | 9.1° | 5.4° |
| C12 | C16 | C17 | C19 | 171.1° | 174.9° |
| O18 | C16 | C17 | C22 | 171.4° | 174.6° |
| O18 | C16 | C17 | C19 | 8.5° | 5.1° |
| C16 | C17 | C22 | C19 | 179.8° | 179.8° |
| C16 | C17 | C22 | N21 | 179.6° | 179.7° |
| C16 | C17 | C19 | C20 | 179.5° | 179.7° |
| C16 | C17 | C19 | C23 | 0.7° | 0.3° |
| C16 | C17 | C22 | H221 | 0.4° | 0.2° |
| C17 | C22 | N21 | H221 | 180.0° | 179.9° |
| C17 | C22 | N21 | C20 | 0.0° | 0.1° |
| C22 | C17 | C19 | C20 | 0.4° | 0.0° |
| C22 | C17 | C19 | C23 | 179.2° | 180.0° |
| C17 | C22 | N21 | H1 | 179.9° | 180.0° |
| N21 | C22 | C17 | C19 | 0.2° | 0.1° |
| C22 | N21 | C20 | H1 | 180.0° | 179.9° |
| C22 | N21 | C20 | C19 | 0.2° | 0.1° |
| C22 | N21 | C20 | N26 | 179.4° | 180.0° |
| C17 | C19 | C20 | N21 | 0.3° | 0.0° |
| C17 | C19 | C20 | C23 | 179.1° | 180.0° |
| C17 | C19 | C20 | N26 | 179.6° | 180.0° |
| C17 | C19 | C23 | C24 | 179.9° | 180.0° |
| C19 | C17 | C22 | H221 | 179.7° | 179.9° |
| C17 | C19 | C23 | H231 | 0.1° | 0.0° |
| N21 | C20 | C19 | N26 | 179.3° | 180.0° |
| N21 | C20 | C19 | C23 | 179.5° | 180.0° |
| N21 | C20 | N26 | C25 | 180.0° | 180.0° |
| C20 | N21 | C22 | H221 | 179.9° | 179.9° |
| C20 | C19 | C23 | C24 | 1.4° | 0.0° |
| C19 | C20 | N26 | C25 | 0.9° | 0.0° |
| C19 | C20 | N21 | H1 | 179.8° | 179.9° |
| C20 | C19 | C23 | H231 | 178.7° | 180.0° |
| C23 | C19 | C20 | N26 | 1.2° | 0.0° |
| C19 | C23 | C24 | H231 | 180.0° | 180.0° |
| C19 | C23 | C24 | C25 | 1.0° | 0.0° |
| C19 | C23 | C24 | C27 | 179.8° | 179.9° |
| C20 | N26 | C25 | C24 | 0.5° | 0.0° |
| N26 | C20 | N21 | H1 | 0.6° | 0.1° |
| C20 | N26 | C25 | H251 | 179.6° | 180.0° |
| C23 | C24 | C25 | N26 | 0.5° | 0.0° |
| C23 | C24 | C25 | C27 | 179.3° | 179.9° |
| C23 | C24 | C27 | C32 | 36.1° | 0.1° |
| C23 | C24 | C27 | C28 | 146.2° | 180.0° |
| C23 | C24 | C25 | H251 | 179.6° | 180.0° |
| N26 | C25 | C24 | H251 | 180.0° | 180.0° |
| N26 | C25 | C24 | C27 | 179.8° | 179.9° |
| C25 | C24 | C27 | C32 | 143.2° | 180.0° |
| C25 | C24 | C27 | C28 | 34.6° | 0.1° |
| C25 | C24 | C23 | H231 | 179.1° | 180.0° |
| C24 | C27 | C32 | C28 | 178.0° | 179.9° |
| C24 | C27 | C32 | C31 | 178.9° | 179.4° |
| C24 | C27 | C28 | C29 | 179.1° | 180.0° |
| C24 | C27 | C28 | H281 | 0.8° | 0.2° |
| C27 | C24 | C23 | H231 | 0.2° | 0.1° |
| C27 | C24 | C25 | H251 | 0.2° | 0.0° |
| C24 | C27 | C32 | H321 | 1.1° | 0.1° |
| C27 | C32 | C31 | H321 | 180.0° | 179.4° |
| C27 | C32 | C31 | C30 | 0.4° | 0.9° |
| C32 | C27 | C28 | C29 | 1.0° | 0.1° |
| C32 | C27 | C28 | H281 | 178.9° | 179.7° |
| C27 | C32 | C31 | H311 | 179.6° | 179.7° |
| C31 | C32 | C27 | C28 | 0.9° | 0.6° |
| C32 | C31 | C30 | H311 | 180.0° | 179.4° |
| C32 | C31 | C30 | C29 | 0.1° | 0.6° |
| C32 | C31 | C30 | O33 | 179.4° | 179.4° |
| C27 | C28 | C29 | H281 | 180.0° | 179.8° |
| C27 | C28 | C29 | C30 | 0.7° | 0.2° |
| C27 | C28 | C29 | H291 | 179.3° | 179.7° |
| C28 | C27 | C32 | H321 | 179.1° | 180.0° |
| C31 | C30 | C29 | C28 | 0.1° | 0.0° |
| C31 | C30 | C29 | O33 | 179.3° | 180.0° |
| C31 | C30 | O33 | C34 | 41.9° | 0.0° |
| C31 | C30 | C29 | H291 | 179.9° | 179.9° |
| C30 | C31 | C32 | H321 | 179.6° | 179.8° |
| C28 | C29 | C30 | H291 | 180.0° | 179.9° |
| C28 | C29 | C30 | O33 | 179.2° | 180.0° |
| C29 | C30 | O33 | C34 | 138.9° | 180.0° |
| C30 | C29 | C28 | H281 | 179.3° | 180.0° |
| C29 | C30 | C31 | H311 | 179.9° | 180.0° |
| O33 | C30 | C29 | H291 | 0.8° | 0.0° |
| O33 | C30 | C31 | H311 | 0.7° | 0.0° |
| C30 | O33 | C34 | H342 | 180.0° | 180.0° |
| C30 | O33 | C34 | H2 | 60.0° | 60.0° |
| C30 | O33 | C34 | H341 | 60.0° | 60.0° |
| O33 | C34 | H342 | H2 | 120.0° | 120.0° |
| O33 | C34 | H342 | H341 | 120.0° | 120.0° |
| O33 | C34 | H2 | H341 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.3° |
| H221 | C22 | N21 | H1 | 0.1° | 0.2° |
| H281 | C28 | C29 | H291 | 0.8° | 0.1° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 60.5° | 60.0° |
| H011 | C01 | C02 | H021 | 60.4° | 60.0° |
| H013 | C01 | C02 | H022 | 179.6° | 60.0° |
| H013 | C01 | C02 | H021 | 59.6° | 180.0° |
| H012 | C01 | C02 | H022 | 59.6° | 179.9° |
| H012 | C01 | C02 | H021 | 179.6° | 60.1° |
| H022 | C02 | C03 | H032 | 179.0° | 180.0° |
| H022 | C02 | C03 | H031 | 62.1° | 60.0° |
| H021 | C02 | C03 | H032 | 58.1° | 60.0° |
| H021 | C02 | C03 | H031 | 177.0° | 180.0° |
| H311 | C31 | C32 | H321 | 0.4° | 0.4° |
| H342 | C34 | H2 | H341 | 120.0° | 119.9° |
