QQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | N03 | sing | 1.42Å | 1.36Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| C02 | C05 | sing | 1.48Å | 1.55Å | |
| C05 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | N10 | sing | 1.47Å | 1.48Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C26 | sing | 1.40Å | 1.41Å | |
| N10 | C11 | sing | 1.48Å | 1.52Å | |
| C26 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.58Å | |
| C11 | C18 | sing | 1.55Å | 1.61Å | |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C18 | sing | 1.52Å | 1.54Å | |
| C17 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| N03 | H22 | sing | 0.97Å | 1.00Å | |
| O04 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | N03 | C02 | 120.5° | 120.1° |
| O04 | N03 | H22 | 119.8° | 119.9° |
| N03 | O04 | H23 | 109.5° | 114.1° |
| O01 | C02 | N03 | 119.9° | 120.0° |
| O01 | C02 | C05 | 120.2° | 120.0° |
| N03 | C02 | C05 | 119.9° | 120.0° |
| C02 | N03 | H22 | 119.8° | 120.0° |
| C02 | C05 | C28 | 120.7° | 120.1° |
| C02 | C05 | C06 | 123.1° | 120.2° |
| C28 | C05 | C06 | 116.2° | 119.7° |
| C05 | C28 | C27 | 122.5° | 119.9° |
| C05 | C28 | H9 | 118.7° | 120.1° |
| C05 | C06 | C07 | 121.0° | 119.9° |
| C05 | C06 | H10 | 119.5° | 120.0° |
| C28 | C27 | C08 | 121.8° | 120.1° |
| C27 | C28 | H9 | 118.8° | 120.0° |
| C28 | C27 | H21 | 119.1° | 120.0° |
| C06 | C07 | C08 | 122.4° | 120.1° |
| C07 | C06 | H10 | 119.5° | 120.1° |
| C06 | C07 | H11 | 118.8° | 119.9° |
| C27 | C08 | C07 | 116.0° | 120.3° |
| C27 | C08 | C09 | 122.4° | 119.8° |
| C08 | C27 | H21 | 119.1° | 119.9° |
| C07 | C08 | C09 | 121.6° | 119.9° |
| C08 | C07 | H11 | 118.8° | 119.9° |
| C08 | C09 | N10 | 114.0° | 109.4° |
| C08 | C09 | H12 | 108.3° | 109.5° |
| C08 | C09 | H13 | 108.3° | 109.5° |
| C09 | N10 | C26 | 126.1° | 111.0° |
| C09 | N10 | C11 | 120.7° | 111.0° |
| N10 | C09 | H12 | 108.3° | 109.5° |
| N10 | C09 | H13 | 108.3° | 109.4° |
| C24 | C25 | C26 | 119.6° | 120.2° |
| C25 | C24 | C23 | 121.3° | 120.3° |
| C25 | C24 | H8 | 119.3° | 119.8° |
| C24 | C25 | H20 | 120.2° | 119.9° |
| C25 | C26 | N10 | 130.0° | 129.9° |
| C25 | C26 | C21 | 118.6° | 119.1° |
| C26 | C25 | H20 | 120.2° | 119.9° |
| C24 | C23 | C22 | 120.2° | 119.9° |
| C23 | C24 | H8 | 119.4° | 119.9° |
| C24 | C23 | H19 | 119.9° | 120.1° |
| C26 | N10 | C11 | 111.1° | 107.9° |
| N10 | C26 | C21 | 111.4° | 110.9° |
| N10 | C11 | C12 | 116.6° | 110.8° |
| N10 | C11 | C18 | 103.0° | 102.6° |
| N10 | C11 | H14 | 109.0° | 110.9° |
| C26 | C21 | C22 | 120.7° | 120.5° |
| C26 | C21 | C18 | 109.4° | 107.9° |
| C23 | C22 | C21 | 119.5° | 120.1° |
| C23 | C22 | H7 | 120.3° | 119.9° |
| C22 | C23 | H19 | 119.9° | 120.0° |
| C12 | C11 | C18 | 111.9° | 110.8° |
| C11 | C12 | C17 | 125.3° | 120.4° |
| C11 | C12 | C13 | 120.3° | 120.4° |
| C12 | C11 | H14 | 108.2° | 110.7° |
| C11 | C18 | C21 | 104.3° | 102.9° |
| C11 | C18 | C20 | 109.8° | 110.7° |
| C11 | C18 | C19 | 110.1° | 110.8° |
| C18 | C11 | H14 | 107.8° | 110.8° |
| C22 | C21 | C18 | 129.9° | 131.6° |
| C21 | C22 | H7 | 120.2° | 120.0° |
| C21 | C18 | C20 | 111.8° | 110.7° |
| C21 | C18 | C19 | 110.8° | 110.8° |
| C12 | C17 | C16 | 122.1° | 118.4° |
| C17 | C12 | C13 | 114.4° | 119.2° |
| C12 | C17 | H3 | 119.0° | 120.8° |
| C17 | C16 | C15 | 118.0° | 119.1° |
| C16 | C17 | H3 | 118.9° | 120.8° |
| C17 | C16 | H15 | 121.0° | 120.4° |
| C12 | C13 | N14 | 125.3° | 120.7° |
| C12 | C13 | H1 | 117.3° | 119.6° |
| C20 | C18 | C19 | 110.0° | 110.8° |
| C18 | C20 | H4 | 109.5° | 109.5° |
| C18 | C20 | H5 | 109.5° | 109.5° |
| C18 | C20 | H6 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.4° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C16 | C15 | N14 | 122.7° | 120.8° |
| C16 | C15 | H2 | 118.6° | 119.6° |
| C15 | C16 | H15 | 121.0° | 120.4° |
| C13 | N14 | C15 | 117.5° | 121.7° |
| N14 | C13 | H1 | 117.3° | 119.7° |
| N14 | C15 | H2 | 118.7° | 119.6° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| H4 | C20 | H6 | 109.4° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | N03 | C02 | O01 | 0.7° | 0.0° |
| O04 | N03 | C02 | H22 | 180.0° | 180.0° |
| O04 | N03 | C02 | C05 | 179.8° | 180.0° |
| O01 | C02 | N03 | C05 | 179.5° | 179.9° |
| O01 | C02 | C05 | C28 | 11.7° | 0.1° |
| O01 | C02 | C05 | C06 | 168.4° | 180.0° |
| O01 | C02 | N03 | H22 | 179.3° | 180.0° |
| N03 | C02 | C05 | C28 | 168.8° | 180.0° |
| N03 | C02 | C05 | C06 | 11.1° | 0.1° |
| C02 | N03 | O04 | H23 | 0.3° | 180.0° |
| C02 | C05 | C28 | C06 | 179.9° | 179.9° |
| C02 | C05 | C28 | C27 | 179.7° | 180.0° |
| C02 | C05 | C06 | C07 | 179.6° | 179.9° |
| C02 | C05 | C28 | H9 | 0.3° | 0.2° |
| C02 | C05 | C06 | H10 | 0.4° | 0.1° |
| C05 | C02 | N03 | H22 | 0.2° | 0.0° |
| C05 | C28 | C27 | H9 | 180.0° | 179.8° |
| C28 | C05 | C06 | C07 | 0.3° | 0.0° |
| C05 | C28 | C27 | C08 | 0.8° | 0.0° |
| C28 | C05 | C06 | H10 | 179.7° | 180.0° |
| C05 | C28 | C27 | H21 | 179.2° | 179.7° |
| C06 | C05 | C28 | C27 | 0.4° | 0.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.7° | 0.0° |
| C06 | C05 | C28 | H9 | 179.6° | 179.8° |
| C05 | C06 | C07 | H11 | 179.3° | 180.0° |
| C28 | C27 | C08 | H21 | 180.0° | 179.7° |
| C28 | C27 | C08 | C07 | 0.4° | 0.0° |
| C28 | C27 | C08 | C09 | 179.1° | 180.0° |
| C06 | C07 | C08 | C27 | 0.3° | 0.0° |
| C06 | C07 | C08 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 179.8° | 179.9° |
| C27 | C08 | C07 | C09 | 179.5° | 179.9° |
| C27 | C08 | C09 | N10 | 173.5° | 90.0° |
| C08 | C27 | C28 | H9 | 179.2° | 179.8° |
| C27 | C08 | C07 | H11 | 179.7° | 180.0° |
| C27 | C08 | C09 | H12 | 52.8° | 29.9° |
| C27 | C08 | C09 | H13 | 65.8° | 150.0° |
| C07 | C08 | C09 | N10 | 7.1° | 90.0° |
| C08 | C07 | C06 | H10 | 179.3° | 180.0° |
| C07 | C08 | C09 | H12 | 127.7° | 150.0° |
| C07 | C08 | C09 | H13 | 113.6° | 29.9° |
| C07 | C08 | C27 | H21 | 179.6° | 179.7° |
| C08 | C09 | N10 | H12 | 120.7° | 120.0° |
| C08 | C09 | N10 | H13 | 120.6° | 119.9° |
| C08 | C09 | N10 | C26 | 85.2° | 70.0° |
| C08 | C09 | N10 | C11 | 112.6° | 170.0° |
| C09 | C08 | C07 | H11 | 0.2° | 0.0° |
| C08 | C09 | H12 | H13 | 117.9° | 120.0° |
| C09 | C08 | C27 | H21 | 0.9° | 0.3° |
| C09 | N10 | C26 | C25 | 10.1° | 76.3° |
| C09 | N10 | C26 | C11 | 163.7° | 121.8° |
| C09 | N10 | C26 | C21 | 169.7° | 103.3° |
| C09 | N10 | C11 | C12 | 50.8° | 23.8° |
| C09 | N10 | C11 | C18 | 173.7° | 94.5° |
| N10 | C09 | H12 | H13 | 118.0° | 120.0° |
| C09 | N10 | C11 | H14 | 72.0° | 147.2° |
| C24 | C25 | C26 | H20 | 180.0° | 179.6° |
| C25 | C24 | C23 | H8 | 180.0° | 179.7° |
| C24 | C25 | C26 | N10 | 179.5° | 179.0° |
| C24 | C25 | C26 | C21 | 0.3° | 0.5° |
| C25 | C24 | C23 | C22 | 0.5° | 0.2° |
| C25 | C24 | C23 | H19 | 179.5° | 179.9° |
| C26 | C25 | C24 | C23 | 0.3° | 0.4° |
| C25 | C26 | N10 | C21 | 179.8° | 179.6° |
| C25 | C26 | N10 | C11 | 173.8° | 161.8° |
| C25 | C26 | C21 | C22 | 0.5° | 0.4° |
| C25 | C26 | C21 | C18 | 179.9° | 179.4° |
| C26 | C25 | C24 | H8 | 179.7° | 179.9° |
| C24 | C23 | C22 | H19 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 0.7° | 0.0° |
| C24 | C23 | C22 | H7 | 179.3° | 180.0° |
| C23 | C24 | C25 | H20 | 179.7° | 180.0° |
| C26 | N10 | C11 | C12 | 113.9° | 145.6° |
| C26 | N10 | C11 | C18 | 9.0° | 27.3° |
| N10 | C26 | C21 | C22 | 179.3° | 179.3° |
| N10 | C26 | C21 | C18 | 0.1° | 1.0° |
| C26 | N10 | C09 | H12 | 35.5° | 50.0° |
| C26 | N10 | C09 | H13 | 154.2° | 170.0° |
| C26 | N10 | C11 | H14 | 123.3° | 91.0° |
| N10 | C26 | C25 | H20 | 0.5° | 0.5° |
| C11 | N10 | C26 | C21 | 6.0° | 18.6° |
| N10 | C11 | C12 | C18 | 118.2° | 113.2° |
| N10 | C11 | C12 | H14 | 123.2° | 123.5° |
| N10 | C11 | C18 | H14 | 115.1° | 118.4° |
| N10 | C11 | C18 | C21 | 8.5° | 25.4° |
| N10 | C11 | C12 | C17 | 29.0° | 56.8° |
| N10 | C11 | C12 | C13 | 150.2° | 123.2° |
| N10 | C11 | C18 | C20 | 111.4° | 143.8° |
| N10 | C11 | C18 | C19 | 127.4° | 92.9° |
| C11 | N10 | C09 | H12 | 126.8° | 70.0° |
| C11 | N10 | C09 | H13 | 8.1° | 50.0° |
| C26 | C21 | C22 | C23 | 0.7° | 0.1° |
| C26 | C21 | C18 | C11 | 5.6° | 15.8° |
| C26 | C21 | C22 | C18 | 179.3° | 179.7° |
| C26 | C21 | C18 | C20 | 112.9° | 134.1° |
| C26 | C21 | C18 | C19 | 124.0° | 102.6° |
| C26 | C21 | C22 | H7 | 179.4° | 179.9° |
| C21 | C26 | C25 | H20 | 179.7° | 179.9° |
| C23 | C22 | C21 | H7 | 180.0° | 180.0° |
| C23 | C22 | C21 | C18 | 180.0° | 179.6° |
| C22 | C23 | C24 | H8 | 179.5° | 179.8° |
| C12 | C11 | C18 | H14 | 118.8° | 123.2° |
| C12 | C11 | C18 | C21 | 117.6° | 143.8° |
| C11 | C12 | C17 | C13 | 179.3° | 180.0° |
| C11 | C12 | C17 | C16 | 179.8° | 179.5° |
| C12 | C11 | C18 | C20 | 122.6° | 97.9° |
| C12 | C11 | C18 | C19 | 1.3° | 25.4° |
| C11 | C12 | C13 | N14 | 179.7° | 180.0° |
| C11 | C12 | C13 | H1 | 0.3° | 0.3° |
| C11 | C12 | C17 | H3 | 0.2° | 0.0° |
| C11 | C18 | C21 | C22 | 173.8° | 163.9° |
| C11 | C18 | C21 | C20 | 118.6° | 118.3° |
| C11 | C18 | C21 | C19 | 118.4° | 118.4° |
| C18 | C11 | C12 | C17 | 89.2° | 56.4° |
| C18 | C11 | C12 | C13 | 91.6° | 123.6° |
| C11 | C18 | C20 | C19 | 121.3° | 123.3° |
| C11 | C18 | C20 | H4 | 180.0° | 174.9° |
| C11 | C18 | C20 | H5 | 60.0° | 65.2° |
| C11 | C18 | C20 | H6 | 60.0° | 54.9° |
| C11 | C18 | C19 | H16 | 180.0° | 66.7° |
| C11 | C18 | C19 | H17 | 60.0° | 53.3° |
| C11 | C18 | C19 | H18 | 60.0° | 173.4° |
| C22 | C21 | C18 | C20 | 67.7° | 45.6° |
| C22 | C21 | C18 | C19 | 55.3° | 77.7° |
| C21 | C22 | C23 | H19 | 179.3° | 179.7° |
| C21 | C18 | C20 | C19 | 123.5° | 123.3° |
| C21 | C18 | C20 | H4 | 64.8° | 61.4° |
| C21 | C18 | C20 | H5 | 175.2° | 178.6° |
| C21 | C18 | C20 | H6 | 55.2° | 58.5° |
| C18 | C21 | C22 | H7 | 0.0° | 0.4° |
| C21 | C18 | C11 | H14 | 123.6° | 93.0° |
| C21 | C18 | C19 | H16 | 65.2° | 46.8° |
| C21 | C18 | C19 | H17 | 54.8° | 166.8° |
| C21 | C18 | C19 | H18 | 174.8° | 73.1° |
| C12 | C17 | C16 | H3 | 180.0° | 179.4° |
| C12 | C17 | C16 | C15 | 0.1° | 0.8° |
| C17 | C12 | C13 | N14 | 1.0° | 0.0° |
| C17 | C12 | C13 | H1 | 179.0° | 179.7° |
| C17 | C12 | C11 | H14 | 152.2° | 179.7° |
| C12 | C17 | C16 | H15 | 179.9° | 180.0° |
| C16 | C17 | C12 | C13 | 0.5° | 0.5° |
| C17 | C16 | C15 | H15 | 180.0° | 179.1° |
| C17 | C16 | C15 | N14 | 0.1° | 0.6° |
| C17 | C16 | C15 | H2 | 179.9° | 179.5° |
| C12 | C13 | N14 | H1 | 180.0° | 179.8° |
| C12 | C13 | N14 | C15 | 0.8° | 0.2° |
| C13 | C12 | C17 | H3 | 179.5° | 180.0° |
| C13 | C12 | C11 | H14 | 27.0° | 0.3° |
| C18 | C20 | H4 | H5 | 120.0° | 120.0° |
| C18 | C20 | H4 | H6 | 120.0° | 120.0° |
| C18 | C20 | H5 | H6 | 120.0° | 120.1° |
| C20 | C18 | C11 | H14 | 3.7° | 25.4° |
| C20 | C18 | C19 | H16 | 58.9° | 170.0° |
| C20 | C18 | C19 | H17 | 178.9° | 70.0° |
| C20 | C18 | C19 | H18 | 61.1° | 50.1° |
| C19 | C18 | C20 | H4 | 58.7° | 61.9° |
| C19 | C18 | C20 | H5 | 61.3° | 58.1° |
| C19 | C18 | C20 | H6 | 178.7° | 178.2° |
| C19 | C18 | C11 | H14 | 117.5° | 148.6° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.1° |
| C16 | C15 | N14 | C13 | 0.3° | 0.1° |
| C16 | C15 | N14 | H2 | 180.0° | 179.9° |
| C15 | C16 | C17 | H3 | 179.9° | 179.7° |
| C13 | N14 | C15 | H2 | 179.7° | 180.0° |
| C15 | N14 | C13 | H1 | 179.2° | 180.0° |
| N14 | C15 | C16 | H15 | 179.9° | 179.7° |
| H2 | C15 | C16 | H15 | 0.1° | 0.4° |
| H3 | C17 | C16 | H15 | 0.1° | 0.6° |
| H4 | C20 | H5 | H6 | 120.0° | 119.9° |
| H7 | C22 | C23 | H19 | 0.6° | 0.3° |
| H8 | C24 | C23 | H19 | 0.5° | 0.5° |
| H8 | C24 | C25 | H20 | 0.3° | 0.3° |
| H9 | C28 | C27 | H21 | 0.7° | 0.1° |
| H10 | C06 | C07 | H11 | 0.7° | 0.0° |
| H16 | C19 | H17 | H18 | 120.0° | 119.9° |
| H22 | N03 | O04 | H23 | 179.7° | 0.1° |
