Q90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.48Å | 1.53Å | |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| O21 | S20 | doub | 1.42Å | 1.47Å | |
| C22 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | S20 | sing | 1.76Å | 1.84Å | |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| O17 | C15 | doub | 1.22Å | 1.26Å | |
| S20 | N19 | sing | 1.66Å | 1.75Å | |
| S20 | O34 | doub | 1.42Å | 1.47Å | |
| O16 | C15 | sing | 1.35Å | 1.26Å | |
| C15 | C14 | sing | 1.47Å | 1.49Å | |
| N19 | C18 | sing | 1.39Å | 1.49Å | |
| C14 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| C18 | C35 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C35 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.52Å | |
| C10 | C36 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.42Å | |
| O05 | C04 | sing | 1.36Å | 1.41Å | |
| C36 | C37 | sing | 1.38Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | C02 | doub | 1.39Å | 1.35Å | Aromatic |
| C07 | O09 | doub | 1.21Å | 1.26Å | |
| C07 | O08 | sing | 1.34Å | 1.26Å | |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.77Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å | |
| O16 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C29 | 121.4° | 120.1° |
| C30 | C31 | C26 | 118.8° | 119.9° |
| C31 | C30 | H301 | 119.3° | 119.9° |
| C30 | C31 | H311 | 120.6° | 120.0° |
| C30 | C29 | C28 | 119.4° | 120.3° |
| C30 | C29 | H291 | 120.3° | 119.8° |
| C29 | C30 | H301 | 119.3° | 120.0° |
| C31 | C26 | C25 | 120.0° | 120.1° |
| C31 | C26 | C27 | 119.9° | 119.7° |
| C26 | C31 | H311 | 120.6° | 120.1° |
| C29 | C28 | C27 | 119.3° | 120.1° |
| C29 | C28 | H281 | 120.4° | 120.0° |
| C28 | C29 | H291 | 120.3° | 119.9° |
| C23 | C24 | C25 | 120.1° | 119.9° |
| C24 | C23 | C22 | 121.5° | 120.1° |
| C23 | C24 | H241 | 120.0° | 120.1° |
| C24 | C23 | H231 | 119.2° | 120.0° |
| C24 | C25 | C26 | 120.9° | 120.2° |
| C24 | C25 | C32 | 118.6° | 119.8° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.2° |
| C26 | C25 | C32 | 120.5° | 120.1° |
| C26 | C27 | C28 | 121.2° | 119.9° |
| C26 | C27 | H271 | 119.4° | 120.1° |
| C27 | C28 | H281 | 120.3° | 119.9° |
| C28 | C27 | H271 | 119.4° | 120.0° |
| C23 | C22 | C33 | 118.0° | 120.2° |
| C23 | C22 | S20 | 120.2° | 119.9° |
| C22 | C23 | H231 | 119.2° | 119.9° |
| C25 | C32 | C33 | 121.3° | 119.8° |
| C25 | C32 | H321 | 119.4° | 120.1° |
| O21 | S20 | C22 | 109.3° | 106.4° |
| O21 | S20 | N19 | 109.3° | 106.4° |
| O21 | S20 | O34 | 100.5° | 123.2° |
| C33 | C22 | S20 | 121.8° | 119.9° |
| C22 | C33 | C32 | 120.4° | 120.1° |
| C22 | C33 | H331 | 119.8° | 120.0° |
| C22 | S20 | N19 | 113.0° | 107.3° |
| C22 | S20 | O34 | 110.5° | 106.4° |
| C33 | C32 | H321 | 119.4° | 120.1° |
| C32 | C33 | H331 | 119.8° | 119.9° |
| O17 | C15 | O16 | 125.7° | 120.0° |
| O17 | C15 | C14 | 119.4° | 120.0° |
| N19 | S20 | O34 | 113.5° | 106.4° |
| S20 | N19 | C18 | 121.2° | 120.0° |
| S20 | N19 | H191 | 106.5° | 120.0° |
| O16 | C15 | C14 | 114.7° | 120.0° |
| C15 | O16 | H2 | 109.5° | 117.0° |
| C15 | C14 | C18 | 128.9° | 120.1° |
| C15 | C14 | C13 | 107.5° | 120.1° |
| N19 | C18 | C14 | 123.6° | 120.2° |
| N19 | C18 | C35 | 118.9° | 120.1° |
| C18 | N19 | H191 | 106.4° | 120.0° |
| C18 | C14 | C13 | 123.6° | 119.8° |
| C14 | C18 | C35 | 117.4° | 119.7° |
| C14 | C13 | C12 | 117.7° | 120.2° |
| C14 | C13 | H131 | 121.2° | 119.9° |
| C18 | C35 | C11 | 118.6° | 119.8° |
| C18 | C35 | H351 | 120.7° | 120.1° |
| C13 | C12 | C11 | 121.8° | 120.4° |
| C12 | C13 | H131 | 121.2° | 119.9° |
| C13 | C12 | H121 | 119.1° | 119.8° |
| C35 | C11 | C12 | 120.9° | 120.2° |
| C35 | C11 | C10 | 127.4° | 119.9° |
| C11 | C35 | H351 | 120.7° | 120.1° |
| C12 | C11 | C10 | 111.5° | 119.9° |
| C11 | C12 | H121 | 119.1° | 119.8° |
| C11 | C10 | C36 | 108.0° | 120.2° |
| C11 | C10 | C04 | 131.9° | 120.1° |
| C36 | C10 | C04 | 120.1° | 119.7° |
| C10 | C36 | C37 | 122.1° | 120.0° |
| C10 | C36 | H361 | 118.9° | 120.0° |
| C10 | C04 | O05 | 123.4° | 120.1° |
| C10 | C04 | C03 | 118.0° | 119.8° |
| C06 | O05 | C04 | 111.2° | 117.0° |
| O05 | C06 | C07 | 111.5° | 109.5° |
| O05 | C06 | H061 | 109.0° | 109.4° |
| O05 | C06 | H062 | 109.0° | 109.5° |
| O05 | C04 | C03 | 118.6° | 120.1° |
| C36 | C37 | C02 | 118.7° | 120.2° |
| C37 | C36 | H361 | 119.0° | 120.0° |
| C36 | C37 | H371 | 120.6° | 119.9° |
| C06 | C07 | O09 | 122.2° | 120.0° |
| C06 | C07 | O08 | 119.6° | 120.0° |
| C07 | C06 | H061 | 109.0° | 109.5° |
| C07 | C06 | H062 | 109.0° | 109.5° |
| C04 | C03 | C02 | 119.1° | 120.0° |
| C04 | C03 | H031 | 120.5° | 120.0° |
| C37 | C02 | C03 | 122.0° | 120.3° |
| C37 | C02 | CL01 | 112.8° | 119.8° |
| C02 | C37 | H371 | 120.6° | 119.9° |
| O09 | C07 | O08 | 118.2° | 120.0° |
| C07 | O08 | H1 | 109.5° | 117.0° |
| C03 | C02 | CL01 | 125.2° | 119.9° |
| C02 | C03 | H031 | 120.5° | 119.9° |
| H061 | C06 | H062 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C29 | H301 | 180.0° | 180.0° |
| C30 | C31 | C26 | H311 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 0.1° | 0.3° |
| C30 | C31 | C26 | C25 | 178.3° | 180.0° |
| C30 | C31 | C26 | C27 | 0.8° | 0.3° |
| C31 | C30 | C29 | H291 | 179.9° | 180.0° |
| C29 | C30 | C31 | C26 | 0.1° | 0.0° |
| C30 | C29 | C28 | H291 | 180.0° | 179.7° |
| C30 | C29 | C28 | C27 | 0.3° | 0.3° |
| C30 | C29 | C28 | H281 | 179.6° | 179.7° |
| C29 | C30 | C31 | H311 | 179.9° | 180.0° |
| C31 | C26 | C25 | C24 | 19.4° | 0.3° |
| C31 | C26 | C25 | C27 | 177.5° | 179.7° |
| C31 | C26 | C27 | C28 | 1.2° | 0.4° |
| C31 | C26 | C25 | C32 | 158.1° | 179.5° |
| C31 | C26 | C27 | H271 | 178.8° | 179.8° |
| C26 | C31 | C30 | H301 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 1.0° | 0.1° |
| C29 | C28 | C27 | H281 | 180.0° | 180.0° |
| C29 | C28 | C27 | H271 | 179.0° | 179.9° |
| C28 | C29 | C30 | H301 | 179.9° | 179.7° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 178.8° | 180.0° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C23 | C24 | C25 | C32 | 1.3° | 0.3° |
| C24 | C23 | C22 | C33 | 0.4° | 0.0° |
| C24 | C23 | C22 | S20 | 179.3° | 179.7° |
| C24 | C25 | C26 | C32 | 177.5° | 179.7° |
| C24 | C25 | C26 | C27 | 163.1° | 179.9° |
| C25 | C24 | C23 | C22 | 0.9° | 0.0° |
| C24 | C25 | C32 | C33 | 1.4° | 0.5° |
| C25 | C24 | C23 | H231 | 179.1° | 180.0° |
| C24 | C25 | C32 | H321 | 178.6° | 180.0° |
| C25 | C26 | C27 | C28 | 178.7° | 180.0° |
| C26 | C25 | C32 | C33 | 178.9° | 179.8° |
| C26 | C25 | C24 | H241 | 1.1° | 0.0° |
| C25 | C26 | C27 | H271 | 1.3° | 0.1° |
| C25 | C26 | C31 | H311 | 1.7° | 0.0° |
| C26 | C25 | C32 | H321 | 1.1° | 0.3° |
| C26 | C27 | C28 | H271 | 180.0° | 179.9° |
| C27 | C26 | C25 | C32 | 19.4° | 0.2° |
| C26 | C27 | C28 | H281 | 179.0° | 180.0° |
| C27 | C26 | C31 | H311 | 179.2° | 179.6° |
| C27 | C28 | C29 | H291 | 179.6° | 180.0° |
| C23 | C22 | S20 | O21 | 1.4° | 23.8° |
| C23 | C22 | C33 | S20 | 179.7° | 179.7° |
| C23 | C22 | C33 | C32 | 0.4° | 0.2° |
| C23 | C22 | S20 | N19 | 120.6° | 89.7° |
| C23 | C22 | S20 | O34 | 111.1° | 156.8° |
| C22 | C23 | C24 | H241 | 179.1° | 180.0° |
| C23 | C22 | C33 | H331 | 179.5° | 179.7° |
| C25 | C32 | C33 | C22 | 1.0° | 0.5° |
| C25 | C32 | C33 | H321 | 180.0° | 179.5° |
| C32 | C25 | C24 | H241 | 178.6° | 179.7° |
| C25 | C32 | C33 | H331 | 179.0° | 179.5° |
| O21 | S20 | C22 | C33 | 179.0° | 156.4° |
| O21 | S20 | C22 | N19 | 122.0° | 113.6° |
| O21 | S20 | C22 | O34 | 109.7° | 132.9° |
| O21 | S20 | N19 | O34 | 111.2° | 132.9° |
| O21 | S20 | N19 | C18 | 170.0° | 53.0° |
| O21 | S20 | N19 | H191 | 68.4° | 127.2° |
| C22 | C33 | C32 | H331 | 180.0° | 179.9° |
| C33 | C22 | S20 | N19 | 59.1° | 90.0° |
| C33 | C22 | S20 | O34 | 69.3° | 23.5° |
| C33 | C22 | C23 | H231 | 179.6° | 180.0° |
| C22 | C33 | C32 | H321 | 179.0° | 180.0° |
| S20 | C22 | C33 | C32 | 179.2° | 180.0° |
| C22 | S20 | N19 | O34 | 126.8° | 113.5° |
| C22 | S20 | N19 | C18 | 68.1° | 60.6° |
| S20 | C22 | C23 | H231 | 0.7° | 0.3° |
| S20 | C22 | C33 | H331 | 0.8° | 0.0° |
| C22 | S20 | N19 | H191 | 53.6° | 119.3° |
| O17 | C15 | O16 | C14 | 174.9° | 179.9° |
| O17 | C15 | C14 | C18 | 55.2° | 0.0° |
| O17 | C15 | C14 | C13 | 124.6° | 180.0° |
| O17 | C15 | O16 | H2 | 0.0° | 0.0° |
| S20 | N19 | C18 | H191 | 121.6° | 179.9° |
| S20 | N19 | C18 | C14 | 107.1° | 144.2° |
| S20 | N19 | C18 | C35 | 72.3° | 35.8° |
| O34 | S20 | N19 | C18 | 58.7° | 174.1° |
| O34 | S20 | N19 | H191 | 179.6° | 5.7° |
| O16 | C15 | C14 | C18 | 129.5° | 180.0° |
| O16 | C15 | C14 | C13 | 50.6° | 0.0° |
| C15 | C14 | C18 | N19 | 1.3° | 0.0° |
| C15 | C14 | C18 | C13 | 179.8° | 180.0° |
| C15 | C14 | C18 | C35 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 178.9° | 180.0° |
| C15 | C14 | C13 | H131 | 1.0° | 0.2° |
| C14 | C15 | O16 | H2 | 174.9° | 180.0° |
| N19 | C18 | C14 | C35 | 179.4° | 180.0° |
| N19 | C18 | C14 | C13 | 178.9° | 180.0° |
| N19 | C18 | C35 | C11 | 179.7° | 179.7° |
| N19 | C18 | C35 | H351 | 0.3° | 0.1° |
| C18 | C14 | C13 | C12 | 0.9° | 0.0° |
| C14 | C18 | C35 | C11 | 0.8° | 0.3° |
| C18 | C14 | C13 | H131 | 179.1° | 179.7° |
| C14 | C18 | C35 | H351 | 179.2° | 179.9° |
| C14 | C18 | N19 | H191 | 14.5° | 35.7° |
| C13 | C14 | C18 | C35 | 0.5° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C14 | C13 | C12 | H121 | 180.0° | 179.7° |
| C18 | C35 | C11 | H351 | 180.0° | 179.7° |
| C18 | C35 | C11 | C12 | 1.7° | 0.6° |
| C18 | C35 | C11 | C10 | 176.7° | 180.0° |
| C35 | C18 | N19 | H191 | 166.1° | 144.3° |
| C13 | C12 | C11 | C35 | 1.4° | 0.6° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 177.1° | 180.0° |
| C35 | C11 | C12 | C10 | 175.7° | 179.5° |
| C35 | C11 | C10 | C36 | 139.2° | 49.5° |
| C35 | C11 | C10 | C04 | 39.8° | 130.3° |
| C35 | C11 | C12 | H121 | 178.6° | 179.4° |
| C12 | C11 | C10 | C36 | 36.2° | 130.0° |
| C12 | C11 | C10 | C04 | 144.9° | 50.3° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C12 | C11 | C35 | H351 | 178.3° | 179.8° |
| C11 | C10 | C36 | C04 | 179.1° | 179.7° |
| C11 | C10 | C04 | O05 | 2.3° | 0.2° |
| C11 | C10 | C36 | C37 | 179.9° | 179.8° |
| C11 | C10 | C04 | C03 | 179.3° | 179.7° |
| C10 | C11 | C12 | H121 | 2.9° | 0.1° |
| C10 | C11 | C35 | H351 | 3.3° | 0.3° |
| C11 | C10 | C36 | H361 | 0.1° | 0.3° |
| C36 | C10 | C04 | O05 | 178.9° | 179.9° |
| C10 | C36 | C37 | H361 | 180.0° | 180.0° |
| C36 | C10 | C04 | C03 | 0.5° | 0.0° |
| C10 | C36 | C37 | C02 | 1.5° | 0.1° |
| C10 | C36 | C37 | H371 | 178.5° | 180.0° |
| C10 | C04 | O05 | C06 | 95.7° | 180.0° |
| C10 | C04 | O05 | C03 | 178.3° | 179.9° |
| C04 | C10 | C36 | C37 | 1.0° | 0.0° |
| C10 | C04 | C03 | C02 | 0.6° | 0.1° |
| C10 | C04 | C03 | H031 | 179.4° | 180.0° |
| C04 | C10 | C36 | H361 | 179.0° | 180.0° |
| O05 | C06 | C07 | H061 | 120.3° | 120.0° |
| O05 | C06 | C07 | H062 | 120.3° | 120.0° |
| C06 | O05 | C04 | C03 | 82.6° | 0.1° |
| O05 | C06 | C07 | O09 | 55.5° | 0.0° |
| O05 | C06 | C07 | O08 | 125.5° | 180.0° |
| O05 | C06 | H061 | H062 | 119.1° | 120.0° |
| C04 | O05 | C06 | C07 | 81.3° | 180.0° |
| O05 | C04 | C03 | C02 | 179.0° | 180.0° |
| O05 | C04 | C03 | H031 | 1.0° | 0.1° |
| C04 | O05 | C06 | H061 | 39.0° | 60.0° |
| C04 | O05 | C06 | H062 | 158.4° | 59.9° |
| C36 | C37 | C02 | H371 | 180.0° | 179.9° |
| C36 | C37 | C02 | C03 | 1.6° | 0.0° |
| C36 | C37 | C02 | CL01 | 179.4° | 180.0° |
| C06 | C07 | O09 | O08 | 179.1° | 180.0° |
| C07 | C06 | H061 | H062 | 119.1° | 120.0° |
| C06 | C07 | O08 | H1 | 179.1° | 180.0° |
| C04 | C03 | C02 | C37 | 1.1° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | CL01 | 178.7° | 180.0° |
| C37 | C02 | C03 | CL01 | 177.6° | 180.0° |
| C37 | C02 | C03 | H031 | 178.9° | 179.9° |
| C02 | C37 | C36 | H361 | 178.5° | 180.0° |
| O09 | C07 | C06 | H061 | 175.8° | 120.0° |
| O09 | C07 | C06 | H062 | 64.8° | 120.0° |
| O09 | C07 | O08 | H1 | 0.0° | 0.0° |
| O08 | C07 | C06 | H061 | 5.2° | 60.0° |
| O08 | C07 | C06 | H062 | 114.2° | 60.0° |
| C03 | C02 | C37 | H371 | 178.4° | 180.0° |
| CL01 | C02 | C03 | H031 | 1.3° | 0.1° |
| CL01 | C02 | C37 | H371 | 0.6° | 0.0° |
| H131 | C13 | C12 | H121 | 0.0° | 0.1° |
| H241 | C24 | C23 | H231 | 0.9° | 0.0° |
| H281 | C28 | C27 | H271 | 1.0° | 0.1° |
| H281 | C28 | C29 | H291 | 0.4° | 0.0° |
| H291 | C29 | C30 | H301 | 0.0° | 0.0° |
| H301 | C30 | C31 | H311 | 0.1° | 0.1° |
| H321 | C32 | C33 | H331 | 1.0° | 0.0° |
| H361 | C36 | C37 | H371 | 1.5° | 0.1° |
