DZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| O25 | C24 | doub | 1.21Å | 1.18Å | |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C24 | N26 | sing | 1.35Å | 1.41Å | |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.42Å | |
| N26 | C20 | sing | 1.40Å | 1.45Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| O22 | C21 | sing | 1.36Å | 1.46Å | |
| C10 | C08 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C08 | N11 | sing | 1.47Å | 1.46Å | |
| C19 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | O14 | sing | 1.43Å | 1.40Å | |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| N11 | H16 | sing | 1.01Å | 1.00Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| O14 | H20 | sing | 0.97Å | 0.95Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| O18 | H22 | sing | 0.97Å | 0.95Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.9° | 117.0° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| O02 | C01 | H8 | 109.4° | 109.5° |
| O02 | C03 | C04 | 119.8° | 120.1° |
| O02 | C03 | C28 | 120.2° | 120.0° |
| O25 | C24 | C23 | 122.7° | 120.1° |
| O25 | C24 | N26 | 122.7° | 120.2° |
| C04 | C03 | C28 | 120.0° | 119.9° |
| C03 | C04 | C05 | 120.1° | 120.0° |
| C03 | C04 | H9 | 119.9° | 120.0° |
| C03 | C28 | C27 | 119.9° | 120.0° |
| C03 | C28 | H5 | 120.1° | 120.0° |
| C23 | C24 | N26 | 114.6° | 119.7° |
| C24 | C23 | O22 | 113.8° | 109.6° |
| C24 | C23 | H24 | 108.4° | 109.5° |
| C24 | C23 | H25 | 108.3° | 109.5° |
| C24 | N26 | C20 | 120.1° | 119.0° |
| C24 | N26 | H26 | 120.0° | 120.5° |
| C04 | C05 | C06 | 120.2° | 120.0° |
| C05 | C04 | H9 | 120.0° | 120.0° |
| C04 | C05 | H10 | 119.9° | 120.0° |
| C28 | C27 | C06 | 120.4° | 120.0° |
| C27 | C28 | H5 | 120.0° | 120.0° |
| C28 | C27 | H27 | 119.8° | 120.0° |
| C23 | O22 | C21 | 112.5° | 116.7° |
| O22 | C23 | H24 | 108.3° | 109.4° |
| O22 | C23 | H25 | 108.4° | 109.4° |
| N26 | C20 | C21 | 119.4° | 119.3° |
| N26 | C20 | C19 | 120.5° | 120.7° |
| C20 | N26 | H26 | 119.9° | 120.5° |
| C05 | C06 | C27 | 119.5° | 120.2° |
| C05 | C06 | C07 | 120.1° | 119.9° |
| C06 | C05 | H10 | 119.9° | 120.0° |
| C27 | C06 | C07 | 120.3° | 119.9° |
| C06 | C27 | H27 | 119.8° | 120.0° |
| O22 | C21 | C20 | 118.9° | 119.5° |
| O22 | C21 | C15 | 121.0° | 120.6° |
| C10 | C08 | C09 | 109.3° | 109.5° |
| C10 | C08 | C07 | 110.7° | 109.5° |
| C10 | C08 | N11 | 108.7° | 109.5° |
| C08 | C10 | H1 | 109.5° | 109.5° |
| C08 | C10 | H2 | 109.4° | 109.5° |
| C08 | C10 | H3 | 109.5° | 109.5° |
| C06 | C07 | C08 | 116.3° | 109.4° |
| C06 | C07 | H11 | 107.7° | 109.5° |
| C06 | C07 | H12 | 107.8° | 109.5° |
| C21 | C20 | C19 | 120.1° | 120.0° |
| C20 | C21 | C15 | 120.1° | 120.0° |
| C20 | C19 | C17 | 119.8° | 119.8° |
| C20 | C19 | H23 | 120.1° | 120.1° |
| C21 | C15 | C13 | 120.3° | 120.0° |
| C21 | C15 | C16 | 119.8° | 119.9° |
| C09 | C08 | C07 | 110.3° | 109.5° |
| C09 | C08 | N11 | 109.1° | 109.5° |
| C08 | C09 | H13 | 109.5° | 109.4° |
| C08 | C09 | H14 | 109.5° | 109.5° |
| C08 | C09 | H15 | 109.5° | 109.5° |
| C07 | C08 | N11 | 108.9° | 109.4° |
| C08 | C07 | H11 | 107.7° | 109.5° |
| C08 | C07 | H12 | 107.7° | 109.4° |
| C08 | N11 | C12 | 109.7° | 111.0° |
| C08 | N11 | H16 | 109.4° | 111.0° |
| C19 | C17 | C16 | 120.1° | 120.0° |
| C19 | C17 | O18 | 119.8° | 120.0° |
| C17 | C19 | H23 | 120.1° | 120.1° |
| N11 | C12 | C13 | 110.3° | 109.5° |
| C12 | N11 | H16 | 109.4° | 111.0° |
| N11 | C12 | H18 | 109.3° | 109.5° |
| N11 | C12 | H19 | 109.3° | 109.5° |
| C12 | C13 | C15 | 112.9° | 109.4° |
| C12 | C13 | O14 | 107.8° | 109.5° |
| C12 | C13 | H4 | 108.8° | 109.5° |
| C13 | C12 | H18 | 109.3° | 109.5° |
| C13 | C12 | H19 | 109.3° | 109.5° |
| C13 | C15 | C16 | 119.9° | 120.0° |
| C15 | C13 | O14 | 107.9° | 109.5° |
| C15 | C13 | H4 | 108.8° | 109.4° |
| C15 | C16 | C17 | 120.1° | 120.2° |
| C15 | C16 | H21 | 120.0° | 119.9° |
| O14 | C13 | H4 | 110.7° | 109.5° |
| C13 | O14 | H20 | 109.5° | 114.0° |
| C16 | C17 | O18 | 120.1° | 120.0° |
| C17 | C16 | H21 | 120.0° | 119.9° |
| C17 | O18 | H22 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H13 | C09 | H15 | 109.5° | 109.4° |
| H14 | C09 | H15 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H24 | C23 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 67.0° | 180.0° |
| C01 | O02 | C03 | C28 | 113.2° | 0.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H8 | 119.9° | 120.0° |
| O02 | C03 | C04 | C28 | 179.8° | 180.0° |
| O02 | C03 | C04 | C05 | 179.7° | 180.0° |
| O02 | C03 | C28 | C27 | 180.0° | 180.0° |
| O02 | C03 | C28 | H5 | 0.0° | 0.2° |
| C03 | O02 | C01 | H6 | 180.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 180.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| O02 | C03 | C04 | H9 | 0.3° | 0.0° |
| O25 | C24 | C23 | N26 | 179.6° | 180.0° |
| O25 | C24 | C23 | O22 | 144.4° | 148.7° |
| O25 | C24 | N26 | C20 | 180.0° | 178.4° |
| O25 | C24 | C23 | H24 | 23.8° | 91.3° |
| O25 | C24 | C23 | H25 | 94.9° | 28.7° |
| O25 | C24 | N26 | H26 | 0.1° | 1.7° |
| C03 | C04 | C05 | H9 | 180.0° | 180.0° |
| C04 | C03 | C28 | C27 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C04 | C03 | C28 | H5 | 179.8° | 179.8° |
| C03 | C04 | C05 | H10 | 179.1° | 180.0° |
| C28 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | C28 | C27 | H5 | 180.0° | 179.8° |
| C03 | C28 | C27 | C06 | 0.4° | 0.0° |
| C28 | C03 | C04 | H9 | 179.5° | 180.0° |
| C03 | C28 | C27 | H27 | 179.6° | 179.7° |
| C24 | C23 | O22 | H24 | 120.7° | 120.1° |
| C24 | C23 | O22 | H25 | 120.6° | 120.1° |
| C23 | C24 | N26 | C20 | 0.4° | 1.6° |
| C24 | C23 | O22 | C21 | 52.8° | 46.4° |
| C24 | C23 | H24 | H25 | 118.0° | 120.0° |
| C23 | C24 | N26 | H26 | 179.6° | 178.3° |
| N26 | C24 | C23 | O22 | 36.0° | 31.3° |
| C24 | N26 | C20 | H26 | 180.0° | 179.9° |
| C24 | N26 | C20 | C21 | 17.9° | 15.5° |
| C24 | N26 | C20 | C19 | 162.4° | 164.5° |
| N26 | C24 | C23 | H24 | 156.6° | 88.7° |
| N26 | C24 | C23 | H25 | 84.6° | 151.4° |
| C04 | C05 | C06 | H10 | 180.0° | 180.0° |
| C04 | C05 | C06 | C27 | 1.1° | 0.0° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C28 | C27 | C06 | C05 | 0.9° | 0.1° |
| C28 | C27 | C06 | H27 | 180.0° | 179.6° |
| C28 | C27 | C06 | C07 | 179.7° | 180.0° |
| C23 | O22 | C21 | C20 | 35.3° | 32.8° |
| C23 | O22 | C21 | C15 | 144.5° | 147.1° |
| O22 | C23 | H24 | H25 | 118.0° | 119.9° |
| N26 | C20 | C21 | O22 | 0.2° | 0.1° |
| N26 | C20 | C21 | C19 | 179.7° | 179.9° |
| N26 | C20 | C21 | C15 | 180.0° | 179.9° |
| N26 | C20 | C19 | C17 | 180.0° | 179.8° |
| N26 | C20 | C19 | H23 | 0.1° | 0.1° |
| C05 | C06 | C27 | C07 | 178.8° | 180.0° |
| C05 | C06 | C07 | C08 | 98.0° | 90.0° |
| C06 | C05 | C04 | H9 | 179.1° | 180.0° |
| C05 | C06 | C07 | H11 | 141.0° | 150.0° |
| C05 | C06 | C07 | H12 | 22.9° | 29.9° |
| C05 | C06 | C27 | H27 | 179.1° | 179.7° |
| C27 | C06 | C07 | C08 | 83.2° | 90.0° |
| C06 | C27 | C28 | H5 | 179.6° | 179.7° |
| C27 | C06 | C05 | H10 | 178.9° | 179.9° |
| C27 | C06 | C07 | H11 | 37.8° | 30.0° |
| C27 | C06 | C07 | H12 | 155.9° | 150.0° |
| O22 | C21 | C20 | C15 | 179.8° | 179.9° |
| O22 | C21 | C20 | C19 | 179.9° | 179.9° |
| O22 | C21 | C15 | C13 | 0.0° | 0.1° |
| O22 | C21 | C15 | C16 | 179.9° | 179.7° |
| C21 | O22 | C23 | H24 | 173.5° | 73.6° |
| C21 | O22 | C23 | H25 | 67.8° | 166.5° |
| C10 | C08 | C07 | C06 | 43.7° | 60.0° |
| C10 | C08 | C09 | C07 | 121.9° | 120.0° |
| C10 | C08 | C09 | N11 | 118.6° | 120.0° |
| C10 | C08 | C07 | N11 | 119.4° | 120.0° |
| C10 | C08 | N11 | C12 | 54.1° | 60.0° |
| C08 | C10 | H1 | H2 | 120.0° | 120.0° |
| C08 | C10 | H1 | H3 | 120.0° | 120.1° |
| C08 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C08 | C07 | H11 | 164.6° | 60.0° |
| C10 | C08 | C07 | H12 | 77.3° | 180.0° |
| C10 | C08 | C09 | H13 | 180.0° | 60.0° |
| C10 | C08 | C09 | H14 | 60.0° | 180.0° |
| C10 | C08 | C09 | H15 | 60.0° | 60.0° |
| C10 | C08 | N11 | H16 | 174.1° | 63.9° |
| C06 | C07 | C08 | C09 | 77.3° | 60.0° |
| C06 | C07 | C08 | H11 | 121.0° | 120.0° |
| C06 | C07 | C08 | H12 | 121.0° | 120.0° |
| C06 | C07 | C08 | N11 | 163.1° | 180.0° |
| C07 | C06 | C05 | H10 | 0.1° | 0.0° |
| C06 | C07 | H11 | H12 | 116.9° | 120.1° |
| C07 | C06 | C27 | H27 | 0.3° | 0.3° |
| C21 | C20 | C19 | C17 | 0.3° | 0.3° |
| C20 | C21 | C15 | C13 | 179.8° | 180.0° |
| C20 | C21 | C15 | C16 | 0.1° | 0.3° |
| C21 | C20 | C19 | H23 | 179.7° | 180.0° |
| C21 | C20 | N26 | H26 | 162.1° | 164.5° |
| C19 | C20 | C21 | C15 | 0.3° | 0.0° |
| C20 | C19 | C17 | H23 | 180.0° | 179.6° |
| C20 | C19 | C17 | C16 | 0.2° | 0.3° |
| C20 | C19 | C17 | O18 | 179.9° | 179.7° |
| C19 | C20 | N26 | H26 | 17.6° | 15.4° |
| C21 | C15 | C13 | C12 | 61.9° | 84.7° |
| C21 | C15 | C13 | C16 | 179.9° | 179.8° |
| C21 | C15 | C13 | O14 | 179.1° | 155.3° |
| C21 | C15 | C16 | C17 | 0.0° | 0.2° |
| C21 | C15 | C13 | H4 | 58.9° | 35.2° |
| C21 | C15 | C16 | H21 | 180.0° | 179.7° |
| C09 | C08 | C07 | N11 | 119.6° | 120.0° |
| C09 | C08 | N11 | C12 | 64.9° | 60.0° |
| C09 | C08 | C10 | H1 | 180.0° | 180.0° |
| C09 | C08 | C10 | H2 | 60.0° | 60.0° |
| C09 | C08 | C10 | H3 | 60.0° | 60.0° |
| C09 | C08 | C07 | H11 | 43.6° | 180.0° |
| C09 | C08 | C07 | H12 | 161.7° | 60.0° |
| C08 | C09 | H13 | H14 | 120.0° | 120.0° |
| C08 | C09 | H13 | H15 | 120.0° | 119.9° |
| C08 | C09 | H14 | H15 | 120.0° | 120.0° |
| C09 | C08 | N11 | H16 | 55.1° | 176.0° |
| C07 | C08 | N11 | C12 | 174.7° | 180.0° |
| C07 | C08 | C10 | H1 | 58.4° | 60.0° |
| C07 | C08 | C10 | H2 | 61.6° | 180.0° |
| C07 | C08 | C10 | H3 | 178.4° | 60.0° |
| C08 | C07 | H11 | H12 | 116.9° | 120.0° |
| C07 | C08 | C09 | H13 | 58.1° | 180.0° |
| C07 | C08 | C09 | H14 | 178.1° | 60.0° |
| C07 | C08 | C09 | H15 | 61.9° | 60.1° |
| C07 | C08 | N11 | H16 | 65.2° | 56.0° |
| C08 | N11 | C12 | H16 | 120.0° | 123.9° |
| C08 | N11 | C12 | C13 | 142.0° | 180.0° |
| N11 | C08 | C10 | H1 | 61.1° | 60.0° |
| N11 | C08 | C10 | H2 | 178.9° | 60.0° |
| N11 | C08 | C10 | H3 | 58.9° | 180.0° |
| N11 | C08 | C07 | H11 | 76.0° | 60.0° |
| N11 | C08 | C07 | H12 | 42.0° | 60.0° |
| N11 | C08 | C09 | H13 | 61.4° | 60.0° |
| N11 | C08 | C09 | H14 | 58.7° | 60.0° |
| N11 | C08 | C09 | H15 | 178.6° | 180.0° |
| C08 | N11 | C12 | H18 | 21.9° | 60.0° |
| C08 | N11 | C12 | H19 | 97.9° | 60.0° |
| C19 | C17 | C16 | C15 | 0.0° | 0.1° |
| C19 | C17 | C16 | O18 | 179.9° | 180.0° |
| C19 | C17 | C16 | H21 | 180.0° | 180.0° |
| C19 | C17 | O18 | H22 | 180.0° | 89.9° |
| N11 | C12 | C13 | H18 | 120.1° | 120.0° |
| N11 | C12 | C13 | H19 | 120.1° | 120.0° |
| N11 | C12 | C13 | C15 | 175.4° | 180.0° |
| N11 | C12 | C13 | O14 | 65.6° | 60.0° |
| N11 | C12 | C13 | H4 | 54.5° | 60.0° |
| N11 | C12 | H18 | H19 | 119.7° | 120.0° |
| C12 | C13 | C15 | O14 | 119.0° | 120.0° |
| C12 | C13 | C15 | H4 | 120.9° | 120.0° |
| C12 | C13 | C15 | C16 | 118.2° | 95.0° |
| C12 | C13 | O14 | H4 | 118.9° | 120.1° |
| C13 | C12 | N11 | H16 | 98.0° | 56.1° |
| C13 | C12 | H18 | H19 | 119.6° | 120.0° |
| C12 | C13 | O14 | H20 | 180.0° | 60.0° |
| C15 | C13 | O14 | H4 | 119.0° | 120.0° |
| C13 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C13 | C12 | H18 | 55.3° | 60.0° |
| C15 | C13 | C12 | H19 | 64.5° | 60.0° |
| C15 | C13 | O14 | H20 | 57.8° | 60.0° |
| C13 | C15 | C16 | H21 | 0.1° | 0.1° |
| C16 | C15 | C13 | O14 | 0.8° | 24.9° |
| C15 | C16 | C17 | H21 | 180.0° | 179.9° |
| C15 | C16 | C17 | O18 | 179.9° | 179.9° |
| C16 | C15 | C13 | H4 | 121.0° | 145.0° |
| O14 | C13 | C12 | H18 | 174.3° | 60.0° |
| O14 | C13 | C12 | H19 | 54.6° | 179.9° |
| C16 | C17 | O18 | H22 | 0.1° | 90.0° |
| C16 | C17 | C19 | H23 | 179.9° | 180.0° |
| O18 | C17 | C16 | H21 | 0.1° | 0.0° |
| O18 | C17 | C19 | H23 | 0.0° | 0.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C13 | C12 | H18 | 65.6° | 180.0° |
| H4 | C13 | C12 | H19 | 174.7° | 60.0° |
| H4 | C13 | O14 | H20 | 61.1° | 180.0° |
| H5 | C28 | C27 | H27 | 0.4° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H9 | C04 | C05 | H10 | 0.9° | 0.0° |
| H13 | C09 | H14 | H15 | 120.0° | 120.0° |
| H16 | N11 | C12 | H18 | 141.9° | 64.0° |
| H16 | N11 | C12 | H19 | 22.1° | 176.1° |
