HQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | S14 | doub | 1.42Å | 1.49Å | |
| N17 | S14 | sing | 1.66Å | 1.73Å | |
| S14 | O15 | doub | 1.42Å | 1.46Å | |
| S14 | N13 | sing | 1.66Å | 1.68Å | |
| N13 | C12 | sing | 1.47Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | S10 | sing | 1.81Å | 1.79Å | |
| N08 | O07 | sing | 1.21Å | 1.35Å | Aromatic |
| N08 | C09 | doub | 1.31Å | 1.33Å | Aromatic |
| S10 | C09 | sing | 1.76Å | 1.84Å | |
| O07 | N06 | sing | 1.21Å | 1.37Å | Aromatic |
| C09 | C05 | sing | 1.48Å | 1.43Å | Aromatic |
| N06 | C05 | doub | 1.32Å | 1.33Å | Aromatic |
| C05 | C02 | sing | 1.48Å | 1.54Å | |
| N03 | C02 | doub | 1.30Å | 1.18Å | |
| N03 | O04 | sing | 1.42Å | 1.40Å | |
| C02 | N01 | sing | 1.39Å | 1.45Å | |
| BR | C22 | sing | 1.89Å | 1.94Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| N01 | C18 | sing | 1.40Å | 1.42Å | |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | F25 | sing | 1.35Å | 1.39Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å | |
| O04 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | S14 | N17 | 111.5° | 106.4° |
| O16 | S14 | O15 | 101.2° | 123.2° |
| O16 | S14 | N13 | 111.4° | 106.4° |
| N17 | S14 | O15 | 111.4° | 106.4° |
| N17 | S14 | N13 | 110.1° | 107.2° |
| S14 | N17 | H10 | 109.5° | 120.0° |
| S14 | N17 | H11 | 109.4° | 120.0° |
| O15 | S14 | N13 | 110.9° | 106.4° |
| S14 | N13 | C12 | 119.5° | 120.0° |
| S14 | N13 | H9 | 106.9° | 120.0° |
| N13 | C12 | C11 | 109.6° | 109.5° |
| N13 | C12 | H3 | 109.4° | 109.5° |
| N13 | C12 | H4 | 109.5° | 109.5° |
| C12 | N13 | H9 | 106.9° | 120.0° |
| C12 | C11 | S10 | 109.3° | 109.5° |
| C12 | C11 | H1 | 109.5° | 109.5° |
| C12 | C11 | H2 | 109.5° | 109.5° |
| C11 | C12 | H3 | 109.4° | 109.5° |
| C11 | C12 | H4 | 109.4° | 109.5° |
| C11 | S10 | C09 | 109.5° | 103.0° |
| S10 | C11 | H1 | 109.6° | 109.4° |
| S10 | C11 | H2 | 109.5° | 109.5° |
| O07 | N08 | C09 | 106.7° | 109.5° |
| N08 | O07 | N06 | 110.6° | 116.2° |
| N08 | C09 | S10 | 126.0° | 128.7° |
| N08 | C09 | C05 | 108.6° | 102.5° |
| S10 | C09 | C05 | 125.4° | 128.8° |
| O07 | N06 | C05 | 107.4° | 109.4° |
| C09 | C05 | N06 | 106.6° | 102.5° |
| C09 | C05 | C02 | 127.1° | 128.7° |
| N06 | C05 | C02 | 126.2° | 128.8° |
| C05 | C02 | N03 | 118.6° | 120.0° |
| C05 | C02 | N01 | 121.8° | 120.0° |
| C02 | N03 | O04 | 118.6° | 120.0° |
| N03 | C02 | N01 | 119.1° | 120.0° |
| N03 | O04 | H12 | 109.5° | 114.0° |
| C02 | N01 | C18 | 122.3° | 120.0° |
| C02 | N01 | H8 | 118.9° | 120.0° |
| BR | C22 | C23 | 120.0° | 120.0° |
| BR | C22 | C21 | 119.9° | 120.0° |
| C22 | C23 | C18 | 119.9° | 119.9° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C22 | C23 | H7 | 120.1° | 120.0° |
| C23 | C18 | N01 | 119.4° | 120.0° |
| C23 | C18 | C19 | 119.3° | 119.9° |
| C18 | C23 | H7 | 120.0° | 120.0° |
| N01 | C18 | C19 | 119.1° | 120.1° |
| C18 | N01 | H8 | 118.8° | 120.0° |
| C22 | C21 | F25 | 119.9° | 119.9° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H5 | 119.9° | 120.0° |
| F25 | C21 | C20 | 120.0° | 120.0° |
| C21 | C20 | C19 | 119.9° | 120.1° |
| C21 | C20 | H6 | 120.1° | 120.0° |
| C20 | C19 | H5 | 119.9° | 120.0° |
| C19 | C20 | H6 | 120.0° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H10 | N17 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | S14 | N17 | O15 | 112.3° | 133.0° |
| O16 | S14 | N17 | N13 | 124.2° | 113.5° |
| O16 | S14 | O15 | N13 | 118.3° | 123.0° |
| O16 | S14 | N13 | C12 | 159.1° | 48.5° |
| O16 | S14 | N13 | H9 | 37.7° | 131.5° |
| O16 | S14 | N17 | H10 | 180.0° | 6.5° |
| O16 | S14 | N17 | H11 | 60.0° | 173.5° |
| N17 | S14 | O15 | N13 | 123.1° | 114.1° |
| N17 | S14 | N13 | C12 | 76.6° | 65.0° |
| N17 | S14 | N13 | H9 | 162.0° | 115.0° |
| S14 | N17 | H10 | H11 | 120.0° | 180.0° |
| O15 | S14 | N13 | C12 | 47.2° | 178.6° |
| O15 | S14 | N13 | H9 | 74.2° | 1.5° |
| O15 | S14 | N17 | H10 | 67.7° | 126.5° |
| O15 | S14 | N17 | H11 | 172.3° | 53.6° |
| S14 | N13 | C12 | H9 | 121.4° | 180.0° |
| S14 | N13 | C12 | C11 | 174.6° | 165.0° |
| S14 | N13 | C12 | H3 | 65.4° | 45.0° |
| S14 | N13 | C12 | H4 | 54.6° | 75.0° |
| N13 | S14 | N17 | H10 | 55.8° | 120.0° |
| N13 | S14 | N17 | H11 | 64.2° | 60.0° |
| N13 | C12 | C11 | H3 | 120.0° | 120.1° |
| N13 | C12 | C11 | H4 | 120.0° | 120.0° |
| N13 | C12 | C11 | S10 | 113.1° | 180.0° |
| N13 | C12 | C11 | H1 | 6.9° | 60.1° |
| N13 | C12 | C11 | H2 | 126.9° | 60.0° |
| N13 | C12 | H3 | H4 | 120.0° | 120.0° |
| C12 | C11 | S10 | H1 | 120.0° | 119.9° |
| C12 | C11 | S10 | H2 | 119.9° | 120.0° |
| C12 | C11 | S10 | C09 | 54.2° | 180.0° |
| C12 | C11 | H1 | H2 | 120.1° | 120.1° |
| C11 | C12 | H3 | H4 | 120.0° | 120.0° |
| C11 | C12 | N13 | H9 | 53.2° | 14.9° |
| C11 | S10 | C09 | N08 | 37.5° | 0.1° |
| C11 | S10 | C09 | C05 | 141.6° | 180.0° |
| S10 | C11 | H1 | H2 | 120.1° | 120.0° |
| S10 | C11 | C12 | H3 | 126.9° | 60.0° |
| S10 | C11 | C12 | H4 | 6.9° | 60.0° |
| O07 | N08 | C09 | S10 | 179.1° | 179.9° |
| O07 | N08 | C09 | C05 | 1.7° | 0.2° |
| N08 | O07 | N06 | C05 | 1.1° | 0.1° |
| N08 | C09 | S10 | C05 | 179.0° | 179.9° |
| C09 | N08 | O07 | N06 | 0.4° | 0.1° |
| N08 | C09 | C05 | N06 | 2.4° | 0.2° |
| N08 | C09 | C05 | C02 | 178.7° | 180.0° |
| S10 | C09 | C05 | N06 | 178.4° | 179.8° |
| S10 | C09 | C05 | C02 | 2.2° | 0.1° |
| C09 | S10 | C11 | H1 | 174.2° | 60.0° |
| C09 | S10 | C11 | H2 | 65.7° | 60.0° |
| O07 | N06 | C05 | C09 | 2.1° | 0.2° |
| O07 | N06 | C05 | C02 | 178.4° | 179.9° |
| C09 | C05 | N06 | C02 | 176.3° | 179.8° |
| C09 | C05 | C02 | N03 | 16.7° | 4.7° |
| C09 | C05 | C02 | N01 | 171.4° | 175.3° |
| N06 | C05 | C02 | N03 | 158.8° | 175.0° |
| N06 | C05 | C02 | N01 | 13.0° | 5.0° |
| C05 | C02 | N03 | N01 | 172.1° | 180.0° |
| C05 | C02 | N03 | O04 | 178.7° | 174.8° |
| C05 | C02 | N01 | C18 | 21.2° | 27.7° |
| C05 | C02 | N01 | H8 | 158.8° | 152.3° |
| N03 | C02 | N01 | C18 | 167.0° | 152.3° |
| N03 | C02 | N01 | H8 | 13.0° | 27.6° |
| C02 | N03 | O04 | H12 | 180.0° | 175.1° |
| O04 | N03 | C02 | N01 | 6.7° | 5.2° |
| C02 | N01 | C18 | C23 | 46.5° | 28.0° |
| C02 | N01 | C18 | H8 | 180.0° | 180.0° |
| C02 | N01 | C18 | C19 | 150.6° | 152.6° |
| BR | C22 | C23 | C21 | 179.6° | 179.9° |
| BR | C22 | C23 | C18 | 174.8° | 179.7° |
| BR | C22 | C21 | F25 | 1.1° | 0.1° |
| BR | C22 | C21 | C20 | 179.8° | 180.0° |
| BR | C22 | C23 | H7 | 5.2° | 0.1° |
| C22 | C23 | C18 | H7 | 180.0° | 179.6° |
| C22 | C23 | C18 | N01 | 171.6° | 180.0° |
| C22 | C23 | C18 | C19 | 8.7° | 0.6° |
| C23 | C22 | C21 | F25 | 179.3° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.1° |
| C23 | C18 | N01 | C19 | 162.9° | 179.4° |
| C18 | C23 | C22 | C21 | 4.8° | 0.4° |
| C23 | C18 | C19 | C20 | 7.7° | 0.6° |
| C23 | C18 | C19 | H5 | 172.3° | 179.7° |
| C23 | C18 | N01 | H8 | 133.6° | 151.9° |
| N01 | C18 | C19 | C20 | 170.7° | 180.0° |
| N01 | C18 | C19 | H5 | 9.3° | 0.3° |
| N01 | C18 | C23 | H7 | 8.4° | 0.4° |
| C22 | C21 | F25 | C20 | 179.1° | 179.9° |
| C22 | C21 | C20 | C19 | 1.3° | 0.1° |
| C22 | C21 | C20 | H6 | 178.7° | 179.9° |
| C21 | C22 | C23 | H7 | 175.2° | 180.0° |
| C18 | C19 | C20 | C21 | 2.7° | 0.3° |
| C18 | C19 | C20 | H5 | 180.0° | 179.7° |
| C18 | C19 | C20 | H6 | 177.3° | 179.7° |
| C19 | C18 | C23 | H7 | 171.3° | 179.7° |
| C19 | C18 | N01 | H8 | 29.4° | 27.4° |
| F25 | C21 | C20 | C19 | 179.7° | 180.0° |
| F25 | C21 | C20 | H6 | 0.3° | 0.0° |
| C21 | C20 | C19 | H6 | 180.0° | 180.0° |
| C21 | C20 | C19 | H5 | 177.3° | 179.9° |
| H1 | C11 | C12 | H3 | 113.1° | 60.0° |
| H1 | C11 | C12 | H4 | 126.9° | 179.9° |
| H2 | C11 | C12 | H3 | 7.0° | 180.0° |
| H2 | C11 | C12 | H4 | 113.0° | 60.0° |
| H3 | C12 | N13 | H9 | 173.2° | 135.0° |
| H4 | C12 | N13 | H9 | 66.8° | 105.0° |
| H5 | C19 | C20 | H6 | 2.7° | 0.1° |
