BQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | sing | 1.43Å | 1.46Å | |
| C10 | C11 | sing | 1.55Å | 1.32Å | |
| C10 | C09 | sing | 1.55Å | 1.55Å | |
| C11 | C03 | sing | 1.54Å | 1.68Å | |
| C09 | N04 | sing | 1.47Å | 1.60Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | N04 | sing | 1.47Å | 1.28Å | |
| C24 | C23 | doub | 1.36Å | 1.43Å | Aromatic |
| C24 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| N13 | C02 | sing | 1.35Å | 1.46Å | |
| N13 | C14 | sing | 1.40Å | 1.50Å | |
| C02 | O01 | doub | 1.21Å | 1.17Å | |
| N04 | C05 | sing | 1.35Å | 1.48Å | |
| C23 | C22 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.41Å | 1.43Å | Aromatic |
| C22 | C16 | sing | 1.42Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C21 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.42Å | Aromatic |
| C19 | BR | sing | 1.89Å | 1.96Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C05 | O08 | doub | 1.21Å | 1.22Å | |
| C06 | C07 | sing | 1.53Å | 1.57Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C10 | 109.7° | 110.7° |
| O12 | C11 | C03 | 109.8° | 110.7° |
| O12 | C11 | H111 | 110.0° | 110.8° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| C11 | C10 | C09 | 105.9° | 101.6° |
| C10 | C11 | C03 | 107.9° | 103.0° |
| C11 | C10 | H102 | 110.3° | 110.9° |
| C11 | C10 | H101 | 110.3° | 111.0° |
| C10 | C11 | H111 | 112.1° | 110.7° |
| C10 | C09 | N04 | 105.2° | 104.9° |
| C09 | C10 | H102 | 110.4° | 111.0° |
| C09 | C10 | H101 | 110.4° | 111.1° |
| C10 | C09 | H092 | 110.5° | 110.4° |
| C10 | C09 | H091 | 110.5° | 110.4° |
| C11 | C03 | C02 | 107.7° | 109.9° |
| C11 | C03 | N04 | 108.5° | 107.2° |
| C11 | C03 | H031 | 107.5° | 110.0° |
| C03 | C11 | H111 | 107.2° | 110.7° |
| C09 | N04 | C03 | 107.1° | 108.7° |
| C09 | N04 | C05 | 126.8° | 125.7° |
| N04 | C09 | H092 | 110.5° | 110.4° |
| N04 | C09 | H091 | 110.5° | 110.4° |
| C02 | C03 | N04 | 110.5° | 109.9° |
| C03 | C02 | N13 | 116.0° | 120.0° |
| C03 | C02 | O01 | 120.8° | 120.0° |
| C02 | C03 | H031 | 109.3° | 109.9° |
| C03 | N04 | C05 | 126.1° | 125.6° |
| N04 | C03 | H031 | 113.1° | 109.9° |
| C23 | C24 | C14 | 120.7° | 120.9° |
| C24 | C23 | C22 | 119.2° | 119.9° |
| C23 | C24 | H241 | 119.7° | 119.5° |
| C24 | C23 | H231 | 120.4° | 120.1° |
| C24 | C14 | N13 | 116.8° | 119.7° |
| C24 | C14 | C15 | 119.9° | 120.7° |
| C14 | C24 | H241 | 119.7° | 119.5° |
| C02 | N13 | C14 | 124.9° | 120.0° |
| N13 | C02 | O01 | 123.2° | 120.0° |
| C02 | N13 | H131 | 117.6° | 120.0° |
| N13 | C14 | C15 | 123.2° | 119.7° |
| C14 | N13 | H131 | 117.5° | 120.0° |
| N04 | C05 | C06 | 119.8° | 120.0° |
| N04 | C05 | O08 | 119.7° | 120.0° |
| C23 | C22 | C21 | 119.5° | 121.1° |
| C23 | C22 | C16 | 120.4° | 119.6° |
| C22 | C23 | H231 | 120.4° | 120.1° |
| C14 | C15 | C16 | 119.6° | 119.5° |
| C14 | C15 | H151 | 120.2° | 120.2° |
| C21 | C22 | C16 | 120.1° | 119.3° |
| C22 | C21 | C19 | 119.6° | 119.7° |
| C22 | C21 | H211 | 120.2° | 120.1° |
| C22 | C16 | C15 | 120.2° | 119.4° |
| C22 | C16 | C17 | 120.1° | 119.4° |
| C15 | C16 | C17 | 119.7° | 121.2° |
| C16 | C15 | H151 | 120.2° | 120.2° |
| C21 | C19 | BR | 118.4° | 119.5° |
| C21 | C19 | C18 | 120.5° | 121.0° |
| C19 | C21 | H211 | 120.2° | 120.2° |
| C16 | C17 | C18 | 119.7° | 119.7° |
| C16 | C17 | H171 | 120.2° | 120.2° |
| BR | C19 | C18 | 121.1° | 119.5° |
| C19 | C18 | C17 | 120.0° | 120.9° |
| C19 | C18 | H181 | 120.0° | 119.6° |
| C18 | C17 | H171 | 120.2° | 120.1° |
| C17 | C18 | H181 | 120.0° | 119.5° |
| C06 | C05 | O08 | 120.5° | 120.0° |
| C05 | C06 | C07 | 112.2° | 109.5° |
| C05 | C06 | H062 | 108.8° | 109.5° |
| C05 | C06 | H061 | 108.8° | 109.5° |
| C07 | C06 | H062 | 108.8° | 109.4° |
| C07 | C06 | H061 | 108.8° | 109.4° |
| C06 | C07 | H073 | 109.5° | 109.5° |
| C06 | C07 | H1 | 109.4° | 109.5° |
| C06 | C07 | H072 | 109.5° | 109.4° |
| H102 | C10 | H101 | 109.5° | 110.9° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H073 | C07 | H1 | 109.5° | 109.4° |
| H073 | C07 | H072 | 109.4° | 109.5° |
| H1 | C07 | H072 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | C03 | 119.6° | 118.4° |
| O12 | C11 | C10 | H111 | 122.6° | 123.3° |
| O12 | C11 | C10 | C09 | 98.5° | 82.9° |
| O12 | C11 | C03 | H111 | 119.5° | 123.3° |
| O12 | C11 | C03 | C02 | 11.2° | 23.2° |
| O12 | C11 | C03 | N04 | 108.5° | 96.2° |
| O12 | C11 | C10 | H102 | 20.9° | 159.1° |
| O12 | C11 | C10 | H101 | 142.1° | 35.3° |
| O12 | C11 | C03 | H031 | 128.9° | 144.3° |
| C11 | C10 | C09 | H102 | 119.4° | 118.0° |
| C11 | C10 | C09 | H101 | 119.4° | 118.1° |
| C10 | C11 | C03 | H111 | 121.0° | 118.4° |
| C11 | C10 | C09 | N04 | 24.0° | 37.0° |
| C10 | C11 | C03 | C02 | 130.8° | 141.6° |
| C10 | C11 | C03 | N04 | 11.1° | 22.2° |
| C11 | C10 | H102 | H101 | 121.6° | 123.9° |
| C10 | C11 | C03 | H031 | 111.6° | 97.3° |
| C11 | C10 | C09 | H092 | 95.3° | 81.8° |
| C11 | C10 | C09 | H091 | 143.3° | 155.9° |
| C10 | C11 | O12 | H121 | 180.0° | 61.4° |
| C09 | C10 | C11 | C03 | 21.1° | 35.5° |
| C10 | C09 | N04 | H092 | 119.3° | 118.8° |
| C10 | C09 | N04 | H091 | 119.3° | 118.9° |
| C10 | C09 | N04 | C03 | 16.9° | 24.1° |
| C10 | C09 | N04 | C05 | 162.8° | 155.9° |
| C09 | C10 | H102 | H101 | 121.7° | 124.0° |
| C10 | C09 | H092 | H091 | 122.0° | 122.3° |
| C09 | C10 | C11 | H111 | 139.0° | 153.8° |
| C11 | C03 | N04 | C09 | 4.7° | 1.1° |
| C11 | C03 | C02 | N04 | 118.4° | 117.8° |
| C11 | C03 | C02 | H031 | 116.5° | 121.2° |
| C11 | C03 | N04 | H031 | 119.2° | 119.6° |
| C11 | C03 | C02 | N13 | 76.2° | 80.7° |
| C11 | C03 | C02 | O01 | 103.8° | 99.2° |
| C11 | C03 | N04 | C05 | 175.0° | 179.0° |
| C03 | C11 | C10 | H102 | 140.6° | 82.6° |
| C03 | C11 | C10 | H101 | 98.3° | 153.6° |
| C03 | C11 | O12 | H121 | 61.6° | 175.0° |
| C09 | N04 | C03 | C02 | 113.2° | 118.4° |
| C09 | N04 | C03 | C05 | 179.7° | 180.0° |
| C09 | N04 | C05 | C06 | 0.2° | 0.0° |
| C09 | N04 | C05 | O08 | 179.9° | 180.0° |
| N04 | C09 | C10 | H102 | 143.4° | 81.0° |
| N04 | C09 | C10 | H101 | 95.4° | 155.1° |
| C09 | N04 | C03 | H031 | 123.9° | 120.6° |
| N04 | C09 | H092 | H091 | 122.0° | 122.3° |
| C02 | C03 | N04 | H031 | 122.9° | 121.0° |
| C03 | C02 | N13 | O01 | 179.9° | 180.0° |
| C03 | C02 | N13 | C14 | 178.1° | 175.4° |
| C02 | C03 | N04 | C05 | 67.1° | 61.6° |
| C02 | C03 | C11 | H111 | 108.3° | 100.0° |
| C03 | C02 | N13 | H131 | 1.9° | 4.6° |
| N04 | C03 | C02 | N13 | 165.5° | 161.5° |
| N04 | C03 | C02 | O01 | 14.6° | 18.5° |
| C03 | N04 | C05 | C06 | 179.9° | 180.0° |
| C03 | N04 | C05 | O08 | 0.2° | 0.0° |
| C03 | N04 | C09 | H092 | 102.4° | 94.7° |
| C03 | N04 | C09 | H091 | 136.2° | 143.0° |
| N04 | C03 | C11 | H111 | 132.1° | 140.6° |
| C23 | C24 | C14 | H241 | 180.0° | 179.1° |
| C23 | C24 | C14 | N13 | 179.1° | 179.5° |
| C24 | C23 | C22 | H231 | 180.0° | 179.2° |
| C23 | C24 | C14 | C15 | 0.7° | 0.6° |
| C24 | C23 | C22 | C21 | 180.0° | 179.4° |
| C24 | C23 | C22 | C16 | 0.3° | 0.5° |
| C24 | C14 | N13 | C02 | 170.0° | 35.3° |
| C24 | C14 | N13 | C15 | 178.3° | 179.9° |
| C14 | C24 | C23 | C22 | 0.2° | 0.8° |
| C24 | C14 | C15 | C16 | 0.7° | 0.1° |
| C24 | C14 | C15 | H151 | 179.3° | 179.7° |
| C24 | C14 | N13 | H131 | 10.0° | 144.8° |
| C14 | C24 | C23 | H231 | 179.8° | 180.0° |
| C02 | N13 | C14 | H131 | 180.0° | 180.0° |
| C02 | N13 | C14 | C15 | 8.3° | 144.8° |
| N13 | C02 | C03 | H031 | 40.3° | 40.4° |
| C14 | N13 | C02 | O01 | 1.8° | 4.5° |
| N13 | C14 | C15 | C16 | 178.9° | 180.0° |
| N13 | C14 | C15 | H151 | 1.1° | 0.2° |
| N13 | C14 | C24 | H241 | 1.0° | 0.4° |
| O01 | C02 | C03 | H031 | 139.7° | 139.6° |
| O01 | C02 | N13 | H131 | 178.2° | 175.5° |
| N04 | C05 | C06 | O08 | 179.9° | 180.0° |
| N04 | C05 | C06 | C07 | 140.0° | 180.0° |
| C05 | N04 | C03 | H031 | 55.9° | 59.4° |
| N04 | C05 | C06 | H062 | 99.6° | 60.0° |
| N04 | C05 | C06 | H061 | 19.6° | 60.0° |
| C05 | N04 | C09 | H092 | 77.8° | 85.3° |
| C05 | N04 | C09 | H091 | 43.5° | 37.0° |
| C23 | C22 | C21 | C16 | 179.7° | 179.9° |
| C23 | C22 | C16 | C15 | 0.3° | 0.0° |
| C23 | C22 | C21 | C19 | 179.7° | 180.0° |
| C23 | C22 | C16 | C17 | 179.8° | 180.0° |
| C23 | C22 | C21 | H211 | 0.3° | 0.1° |
| C22 | C23 | C24 | H241 | 179.8° | 179.9° |
| C14 | C15 | C16 | C22 | 0.2° | 0.2° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 179.7° | 179.8° |
| C15 | C14 | C24 | H241 | 179.3° | 179.7° |
| C15 | C14 | N13 | H131 | 171.7° | 35.2° |
| C21 | C22 | C16 | C15 | 180.0° | 179.9° |
| C22 | C21 | C19 | H211 | 180.0° | 179.9° |
| C21 | C22 | C16 | C17 | 0.1° | 0.1° |
| C22 | C21 | C19 | BR | 179.9° | 180.0° |
| C22 | C21 | C19 | C18 | 0.1° | 0.0° |
| C21 | C22 | C23 | H231 | 0.0° | 0.2° |
| C22 | C16 | C15 | C17 | 179.8° | 180.0° |
| C16 | C22 | C21 | C19 | 0.0° | 0.0° |
| C22 | C16 | C17 | C18 | 0.2° | 0.1° |
| C22 | C16 | C15 | H151 | 179.8° | 180.0° |
| C22 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C22 | C21 | H211 | 180.0° | 180.0° |
| C16 | C22 | C23 | H231 | 179.7° | 179.7° |
| C15 | C16 | C17 | C18 | 180.0° | 179.9° |
| C15 | C16 | C17 | H171 | 0.0° | 0.0° |
| C21 | C19 | BR | C18 | 180.0° | 180.0° |
| C21 | C19 | C18 | C17 | 0.0° | 0.0° |
| C21 | C19 | C18 | H181 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C17 | C16 | C15 | H151 | 0.3° | 0.0° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| BR | C19 | C18 | C17 | 180.0° | 180.0° |
| BR | C19 | C21 | H211 | 0.1° | 0.0° |
| BR | C19 | C18 | H181 | 0.0° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C19 | C21 | H211 | 179.9° | 180.0° |
| C05 | C06 | C07 | H062 | 120.4° | 120.0° |
| C05 | C06 | C07 | H061 | 120.4° | 120.0° |
| C05 | C06 | H062 | H061 | 118.8° | 120.1° |
| C05 | C06 | C07 | H073 | 180.0° | 60.0° |
| C05 | C06 | C07 | H1 | 60.0° | 180.0° |
| C05 | C06 | C07 | H072 | 60.0° | 60.0° |
| O08 | C05 | C06 | C07 | 40.2° | 0.0° |
| O08 | C05 | C06 | H062 | 80.3° | 120.0° |
| O08 | C05 | C06 | H061 | 160.6° | 120.0° |
| C07 | C06 | H062 | H061 | 118.7° | 120.0° |
| C06 | C07 | H073 | H1 | 120.0° | 120.1° |
| C06 | C07 | H073 | H072 | 120.0° | 120.0° |
| C06 | C07 | H1 | H072 | 120.0° | 120.0° |
| H102 | C10 | C09 | H092 | 24.1° | 160.1° |
| H102 | C10 | C09 | H091 | 97.2° | 37.9° |
| H102 | C10 | C11 | H111 | 101.6° | 35.8° |
| H101 | C10 | C09 | H092 | 145.2° | 36.3° |
| H101 | C10 | C09 | H091 | 23.9° | 86.0° |
| H101 | C10 | C11 | H111 | 19.5° | 88.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H241 | C24 | C23 | H231 | 0.2° | 0.8° |
| H031 | C03 | C11 | H111 | 9.4° | 21.1° |
| H062 | C06 | C07 | H073 | 59.6° | 60.0° |
| H062 | C06 | C07 | H1 | 179.6° | 60.0° |
| H062 | C06 | C07 | H072 | 60.4° | 179.9° |
| H061 | C06 | C07 | H073 | 59.6° | 180.0° |
| H061 | C06 | C07 | H1 | 60.4° | 60.0° |
| H061 | C06 | C07 | H072 | 179.6° | 60.0° |
| H073 | C07 | H1 | H072 | 120.0° | 120.0° |
| H111 | C11 | O12 | H121 | 56.2° | 61.8° |
