Q0Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O20 | sing | 1.43Å | 1.44Å | |
| O19 | C10 | sing | 1.36Å | 1.38Å | |
| C12 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| O20 | C09 | sing | 1.36Å | 1.39Å | |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.47Å | |
| C04 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| N03 | S01 | sing | 1.66Å | 1.68Å | |
| C13 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | BR1 | sing | 1.89Å | 1.91Å | |
| C02 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | S01 | sing | 1.76Å | 1.82Å | |
| C14 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.76Å | |
| S01 | O07 | doub | 1.42Å | 1.48Å | |
| S01 | O06 | doub | 1.42Å | 1.46Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| O19 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O20 | C09 | 116.6° | 117.0° |
| O20 | C21 | H4 | 109.5° | 109.5° |
| O20 | C21 | H5 | 109.4° | 109.4° |
| O20 | C21 | H6 | 109.5° | 109.5° |
| O19 | C10 | C12 | 118.2° | 120.0° |
| O19 | C10 | C04 | 119.1° | 120.1° |
| C10 | O19 | H11 | 109.5° | 114.0° |
| C10 | C12 | C16 | 116.6° | 120.0° |
| C12 | C10 | C04 | 122.7° | 119.9° |
| C10 | C12 | H8 | 121.7° | 120.0° |
| C12 | C16 | C14 | 121.1° | 120.1° |
| C12 | C16 | H2 | 119.4° | 119.9° |
| C16 | C12 | H8 | 121.7° | 120.0° |
| C15 | C11 | C09 | 119.0° | 120.0° |
| C11 | C15 | C13 | 119.7° | 120.1° |
| C11 | C15 | H3 | 120.1° | 120.0° |
| C15 | C11 | H7 | 120.5° | 120.0° |
| C11 | C09 | O20 | 122.8° | 120.1° |
| C11 | C09 | C02 | 121.0° | 119.9° |
| C09 | C11 | H7 | 120.5° | 120.0° |
| C10 | C04 | N03 | 120.6° | 120.1° |
| C10 | C04 | C08 | 119.7° | 119.8° |
| O20 | C09 | C02 | 116.2° | 120.0° |
| C15 | C13 | C05 | 121.8° | 120.1° |
| C15 | C13 | BR1 | 120.6° | 120.0° |
| C13 | C15 | H3 | 120.2° | 119.9° |
| C09 | C02 | C05 | 121.3° | 120.0° |
| C09 | C02 | S01 | 121.3° | 120.0° |
| C16 | C14 | C08 | 121.7° | 120.2° |
| C16 | C14 | CL1 | 120.1° | 119.9° |
| C14 | C16 | H2 | 119.5° | 120.0° |
| N03 | C04 | C08 | 119.6° | 120.1° |
| C04 | N03 | S01 | 120.8° | 120.0° |
| C04 | N03 | H10 | 106.6° | 120.0° |
| C04 | C08 | C14 | 118.2° | 120.0° |
| C04 | C08 | H9 | 120.9° | 120.0° |
| N03 | S01 | C02 | 102.9° | 107.2° |
| N03 | S01 | O07 | 110.0° | 106.4° |
| N03 | S01 | O06 | 113.4° | 106.4° |
| S01 | N03 | H10 | 106.6° | 120.0° |
| C05 | C13 | BR1 | 117.7° | 120.0° |
| C13 | C05 | C02 | 117.3° | 120.1° |
| C13 | C05 | H1 | 121.3° | 119.9° |
| C05 | C02 | S01 | 117.4° | 120.0° |
| C02 | C05 | H1 | 121.3° | 120.0° |
| C02 | S01 | O07 | 109.3° | 106.4° |
| C02 | S01 | O06 | 106.0° | 106.4° |
| C08 | C14 | CL1 | 118.3° | 119.9° |
| C14 | C08 | H9 | 120.9° | 120.0° |
| O07 | S01 | O06 | 114.4° | 123.1° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.4° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O20 | C09 | C11 | 7.8° | 0.0° |
| C21 | O20 | C09 | C02 | 173.4° | 179.8° |
| O20 | C21 | H4 | H5 | 120.0° | 120.0° |
| O20 | C21 | H4 | H6 | 120.0° | 120.0° |
| O20 | C21 | H5 | H6 | 120.0° | 120.0° |
| O19 | C10 | C12 | C04 | 178.8° | 180.0° |
| O19 | C10 | C12 | C16 | 178.7° | 180.0° |
| O19 | C10 | C04 | N03 | 2.3° | 0.3° |
| O19 | C10 | C04 | C08 | 179.1° | 179.7° |
| O19 | C10 | C12 | H8 | 1.3° | 0.1° |
| C10 | C12 | C16 | H8 | 180.0° | 179.9° |
| C10 | C12 | C16 | C14 | 0.1° | 0.1° |
| C12 | C10 | C04 | N03 | 178.9° | 179.7° |
| C12 | C10 | C04 | C08 | 0.4° | 0.3° |
| C10 | C12 | C16 | H2 | 179.9° | 179.6° |
| C12 | C10 | O19 | H11 | 180.0° | 90.0° |
| C16 | C12 | C10 | C04 | 0.1° | 0.1° |
| C12 | C16 | C14 | H2 | 180.0° | 179.7° |
| C12 | C16 | C14 | C08 | 0.9° | 0.3° |
| C12 | C16 | C14 | CL1 | 179.9° | 179.8° |
| C15 | C11 | C09 | H7 | 180.0° | 179.9° |
| C15 | C11 | C09 | O20 | 179.0° | 180.0° |
| C11 | C15 | C13 | H3 | 180.0° | 180.0° |
| C15 | C11 | C09 | C02 | 0.2° | 0.3° |
| C11 | C15 | C13 | C05 | 0.9° | 0.0° |
| C11 | C15 | C13 | BR1 | 180.0° | 180.0° |
| C11 | C09 | O20 | C02 | 178.8° | 179.7° |
| C09 | C11 | C15 | C13 | 1.2° | 0.0° |
| C11 | C09 | C02 | C05 | 1.1° | 0.6° |
| C11 | C09 | C02 | S01 | 179.0° | 179.7° |
| C09 | C11 | C15 | H3 | 178.8° | 180.0° |
| C10 | C04 | N03 | C08 | 178.6° | 179.4° |
| C10 | C04 | N03 | S01 | 117.3° | 144.0° |
| C10 | C04 | C08 | C14 | 1.1° | 0.6° |
| C04 | C10 | C12 | H8 | 179.9° | 180.0° |
| C10 | C04 | C08 | H9 | 178.9° | 179.4° |
| C10 | C04 | N03 | H10 | 4.4° | 35.9° |
| C04 | C10 | O19 | H11 | 1.2° | 90.0° |
| O20 | C09 | C02 | C05 | 177.7° | 179.7° |
| O20 | C09 | C02 | S01 | 0.2° | 0.0° |
| C09 | O20 | C21 | H4 | 180.0° | 60.0° |
| C09 | O20 | C21 | H5 | 60.0° | 60.0° |
| C09 | O20 | C21 | H6 | 60.0° | 180.0° |
| O20 | C09 | C11 | H7 | 1.0° | 0.0° |
| C15 | C13 | C05 | BR1 | 179.2° | 180.0° |
| C15 | C13 | C05 | C02 | 0.4° | 0.3° |
| C15 | C13 | C05 | H1 | 179.6° | 180.0° |
| C13 | C15 | C11 | H7 | 178.8° | 180.0° |
| C09 | C02 | S01 | N03 | 60.1° | 63.3° |
| C09 | C02 | C05 | C13 | 1.4° | 0.6° |
| C09 | C02 | C05 | S01 | 178.0° | 179.7° |
| C09 | C02 | S01 | O07 | 56.8° | 176.9° |
| C09 | C02 | S01 | O06 | 179.4° | 50.3° |
| C09 | C02 | C05 | H1 | 178.6° | 179.8° |
| C02 | C09 | C11 | H7 | 179.8° | 179.8° |
| C16 | C14 | C08 | C04 | 1.3° | 0.6° |
| C16 | C14 | C08 | CL1 | 179.3° | 180.0° |
| C14 | C16 | C12 | H8 | 179.9° | 180.0° |
| C16 | C14 | C08 | H9 | 178.7° | 179.4° |
| C04 | N03 | S01 | H10 | 121.6° | 180.0° |
| C04 | N03 | S01 | C02 | 74.1° | 67.9° |
| N03 | C04 | C08 | C14 | 179.6° | 180.0° |
| C04 | N03 | S01 | O07 | 169.5° | 45.7° |
| C04 | N03 | S01 | O06 | 40.0° | 178.6° |
| N03 | C04 | C08 | H9 | 0.4° | 0.0° |
| C08 | C04 | N03 | S01 | 64.2° | 35.4° |
| C04 | C08 | C14 | H9 | 180.0° | 180.0° |
| C04 | C08 | C14 | CL1 | 179.4° | 179.4° |
| C08 | C04 | N03 | H10 | 174.2° | 144.7° |
| N03 | S01 | C02 | C05 | 121.9° | 116.4° |
| N03 | S01 | C02 | O07 | 116.9° | 113.6° |
| N03 | S01 | C02 | O06 | 119.3° | 113.6° |
| N03 | S01 | O07 | O06 | 129.0° | 123.0° |
| C13 | C05 | C02 | H1 | 180.0° | 179.6° |
| C13 | C05 | C02 | S01 | 179.4° | 179.7° |
| C05 | C13 | C15 | H3 | 179.1° | 180.0° |
| BR1 | C13 | C05 | C02 | 178.8° | 179.7° |
| BR1 | C13 | C05 | H1 | 1.2° | 0.0° |
| BR1 | C13 | C15 | H3 | 0.1° | 0.0° |
| C05 | C02 | S01 | O07 | 121.2° | 2.8° |
| C05 | C02 | S01 | O06 | 2.6° | 130.1° |
| C02 | S01 | O07 | O06 | 118.6° | 122.9° |
| S01 | C02 | C05 | H1 | 0.6° | 0.1° |
| C02 | S01 | N03 | H10 | 47.5° | 112.2° |
| C08 | C14 | C16 | H2 | 179.1° | 180.0° |
| CL1 | C14 | C16 | H2 | 0.1° | 0.1° |
| CL1 | C14 | C08 | H9 | 0.6° | 0.5° |
| O07 | S01 | N03 | H10 | 68.9° | 134.3° |
| O06 | S01 | N03 | H10 | 161.6° | 1.3° |
| H2 | C16 | C12 | H8 | 0.1° | 0.2° |
| H3 | C15 | C11 | H7 | 1.2° | 0.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
