DQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C21 | sing | 1.53Å | 1.50Å | |
| C25 | N18 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | O15 | sing | 1.43Å | 1.45Å | |
| O15 | C07 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | sing | 1.46Å | 1.47Å | Aromatic |
| C26 | C06 | doub | 1.34Å | 1.50Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| N28 | C27 | doub | 1.33Å | 1.35Å | Aromatic |
| N28 | C29 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.35Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C27 | C04 | sing | 1.41Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.38Å | Aromatic |
| C08 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | N05 | sing | 1.37Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.72Å | |
| C30 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.49Å | |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O31 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| N05 | H19 | sing | 0.97Å | 1.00Å | |
| O31 | H21 | sing | 0.97Å | 0.95Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C09 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C21 | 111.4° | 109.3° |
| C24 | C25 | N18 | 111.6° | 109.5° |
| C25 | C24 | H8 | 109.0° | 109.5° |
| C25 | C24 | H9 | 109.0° | 109.5° |
| C24 | C25 | H15 | 108.9° | 109.5° |
| C24 | C25 | H16 | 108.9° | 109.4° |
| C24 | C21 | C20 | 110.1° | 109.1° |
| C24 | C21 | H6 | 109.3° | 109.5° |
| C24 | C21 | H7 | 109.3° | 109.5° |
| C21 | C24 | H8 | 109.0° | 109.5° |
| C21 | C24 | H9 | 109.0° | 109.5° |
| C25 | N18 | C19 | 109.3° | 111.2° |
| C25 | N18 | C17 | 110.0° | 111.0° |
| N18 | C25 | H15 | 108.9° | 109.4° |
| N18 | C25 | H16 | 108.9° | 109.5° |
| C21 | C20 | C19 | 111.2° | 109.4° |
| C21 | C20 | H4 | 109.0° | 109.5° |
| C21 | C20 | H5 | 109.0° | 109.5° |
| C20 | C21 | H6 | 109.3° | 109.6° |
| C20 | C21 | H7 | 109.3° | 109.5° |
| C20 | C19 | N18 | 111.6° | 109.5° |
| C19 | C20 | H4 | 109.1° | 109.5° |
| C19 | C20 | H5 | 109.1° | 109.5° |
| C20 | C19 | H13 | 108.9° | 109.5° |
| C20 | C19 | H14 | 108.9° | 109.5° |
| C19 | N18 | C17 | 110.4° | 111.0° |
| N18 | C19 | H13 | 108.9° | 109.5° |
| N18 | C19 | H14 | 109.0° | 109.5° |
| N18 | C17 | C16 | 113.2° | 109.5° |
| N18 | C17 | H2 | 108.6° | 109.5° |
| N18 | C17 | H3 | 108.5° | 109.5° |
| C17 | C16 | O15 | 109.9° | 109.4° |
| C16 | C17 | H2 | 108.5° | 109.5° |
| C16 | C17 | H3 | 108.5° | 109.5° |
| C17 | C16 | H11 | 109.4° | 109.5° |
| C17 | C16 | H12 | 109.4° | 109.5° |
| C16 | O15 | C07 | 114.0° | 114.0° |
| O15 | C16 | H11 | 109.4° | 109.5° |
| O15 | C16 | H12 | 109.4° | 109.4° |
| O15 | C07 | C06 | 117.9° | 109.5° |
| O15 | C07 | C08 | 108.0° | 109.5° |
| O15 | C07 | H22 | 106.9° | 109.4° |
| C27 | C26 | C06 | 102.3° | 107.0° |
| C26 | C27 | N28 | 126.6° | 133.7° |
| C26 | C27 | C04 | 110.2° | 105.8° |
| C27 | C26 | H10 | 128.8° | 126.5° |
| C26 | C06 | C07 | 126.9° | 125.0° |
| C26 | C06 | N05 | 108.5° | 109.9° |
| C06 | C26 | H10 | 128.9° | 126.5° |
| C10 | C09 | C08 | 122.0° | 120.0° |
| C09 | C10 | C11 | 119.7° | 120.0° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H23 | 119.0° | 120.0° |
| C09 | C08 | C07 | 120.6° | 120.0° |
| C09 | C08 | C13 | 117.0° | 120.0° |
| C08 | C09 | H23 | 119.0° | 120.0° |
| C27 | N28 | C29 | 117.9° | 121.8° |
| N28 | C27 | C04 | 123.2° | 120.5° |
| N28 | C29 | C30 | 123.2° | 121.4° |
| N28 | C29 | H17 | 118.4° | 119.3° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H24 | 120.4° | 120.0° |
| C06 | C07 | C08 | 109.6° | 109.5° |
| C07 | C06 | N05 | 124.5° | 125.0° |
| C06 | C07 | H22 | 107.9° | 109.5° |
| C07 | C08 | C13 | 122.4° | 120.0° |
| C08 | C07 | H22 | 105.9° | 109.5° |
| C27 | C04 | N05 | 109.4° | 107.4° |
| C27 | C04 | C03 | 118.8° | 118.8° |
| C06 | N05 | C04 | 109.5° | 109.9° |
| C06 | N05 | H19 | 125.3° | 125.0° |
| C08 | C13 | C12 | 121.8° | 120.0° |
| C08 | C13 | CL1 | 120.4° | 120.0° |
| C29 | C30 | C03 | 118.4° | 119.5° |
| C30 | C29 | H17 | 118.4° | 119.3° |
| C29 | C30 | H18 | 120.8° | 120.3° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C12 | C11 | H24 | 120.3° | 120.0° |
| C11 | C12 | H25 | 119.9° | 120.0° |
| N05 | C04 | C03 | 131.7° | 133.8° |
| C04 | N05 | H19 | 125.2° | 125.1° |
| C04 | C03 | C30 | 118.5° | 118.0° |
| C04 | C03 | C02 | 122.7° | 121.0° |
| C12 | C13 | CL1 | 117.8° | 120.0° |
| C13 | C12 | H25 | 119.9° | 120.0° |
| C30 | C03 | C02 | 118.8° | 121.0° |
| C03 | C30 | H18 | 120.8° | 120.3° |
| C03 | C02 | O01 | 119.3° | 120.0° |
| C03 | C02 | O31 | 120.1° | 120.0° |
| O01 | C02 | O31 | 120.6° | 120.0° |
| C02 | O31 | H21 | 109.5° | 117.0° |
| H2 | C17 | H3 | 109.4° | 109.4° |
| H4 | C20 | H5 | 109.4° | 109.5° |
| H6 | C21 | H7 | 109.4° | 109.6° |
| H8 | C24 | H9 | 109.5° | 109.6° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C21 | H8 | 120.3° | 120.0° |
| C25 | C24 | C21 | H9 | 120.3° | 120.0° |
| C24 | C25 | N18 | H15 | 120.3° | 120.0° |
| C24 | C25 | N18 | H16 | 120.3° | 120.0° |
| C25 | C24 | C21 | C20 | 56.2° | 57.6° |
| C24 | C25 | N18 | C19 | 55.3° | 61.8° |
| C24 | C25 | N18 | C17 | 176.5° | 174.2° |
| C25 | C24 | C21 | H6 | 176.3° | 177.5° |
| C25 | C24 | C21 | H7 | 63.9° | 62.2° |
| C25 | C24 | H8 | H9 | 119.1° | 120.1° |
| C24 | C25 | H15 | H16 | 119.0° | 120.0° |
| C21 | C24 | C25 | N18 | 3.5° | 59.2° |
| C24 | C21 | C20 | H6 | 120.1° | 119.9° |
| C24 | C21 | C20 | H7 | 120.1° | 119.9° |
| C24 | C21 | C20 | C19 | 49.6° | 57.6° |
| C24 | C21 | C20 | H4 | 70.7° | 177.6° |
| C24 | C21 | C20 | H5 | 169.9° | 62.4° |
| C24 | C21 | H6 | H7 | 119.7° | 120.2° |
| C21 | C24 | H8 | H9 | 119.1° | 120.0° |
| C21 | C24 | C25 | H15 | 116.9° | 179.2° |
| C21 | C24 | C25 | H16 | 123.8° | 60.8° |
| C25 | N18 | C19 | C20 | 62.1° | 61.7° |
| C25 | N18 | C19 | C17 | 121.0° | 124.1° |
| C25 | N18 | C17 | C16 | 161.9° | 159.7° |
| C25 | N18 | C17 | H2 | 41.3° | 80.3° |
| C25 | N18 | C17 | H3 | 77.6° | 39.6° |
| N18 | C25 | C24 | H8 | 116.8° | 60.7° |
| N18 | C25 | C24 | H9 | 123.7° | 179.1° |
| C25 | N18 | C19 | H13 | 58.3° | 58.3° |
| C25 | N18 | C19 | H14 | 177.6° | 178.3° |
| N18 | C25 | H15 | H16 | 119.0° | 120.0° |
| C21 | C20 | C19 | H4 | 120.3° | 120.0° |
| C21 | C20 | C19 | H5 | 120.3° | 120.0° |
| C21 | C20 | C19 | N18 | 8.3° | 59.2° |
| C21 | C20 | H4 | H5 | 119.2° | 120.0° |
| C20 | C21 | H6 | H7 | 119.7° | 120.1° |
| C20 | C21 | C24 | H8 | 64.1° | 62.3° |
| C20 | C21 | C24 | H9 | 176.5° | 177.6° |
| C21 | C20 | C19 | H13 | 112.0° | 60.8° |
| C21 | C20 | C19 | H14 | 128.7° | 179.2° |
| C20 | C19 | N18 | H13 | 120.3° | 120.0° |
| C20 | C19 | N18 | H14 | 120.3° | 120.0° |
| C20 | C19 | N18 | C17 | 176.9° | 174.2° |
| C19 | C20 | H4 | H5 | 119.2° | 120.0° |
| C19 | C20 | C21 | H6 | 169.7° | 177.5° |
| C19 | C20 | C21 | H7 | 70.5° | 62.3° |
| C20 | C19 | H13 | H14 | 119.0° | 120.0° |
| C19 | N18 | C17 | C16 | 77.5° | 76.1° |
| C19 | N18 | C17 | H2 | 161.9° | 43.9° |
| C19 | N18 | C17 | H3 | 43.0° | 163.8° |
| N18 | C19 | C20 | H4 | 128.6° | 179.2° |
| N18 | C19 | C20 | H5 | 111.9° | 60.8° |
| N18 | C19 | H13 | H14 | 119.1° | 120.0° |
| C19 | N18 | C25 | H15 | 175.6° | 178.2° |
| C19 | N18 | C25 | H16 | 65.1° | 58.2° |
| N18 | C17 | C16 | H2 | 120.6° | 120.0° |
| N18 | C17 | C16 | H3 | 120.5° | 120.0° |
| N18 | C17 | C16 | O15 | 92.0° | 64.2° |
| N18 | C17 | H2 | H3 | 118.3° | 120.0° |
| N18 | C17 | C16 | H11 | 28.1° | 175.9° |
| N18 | C17 | C16 | H12 | 148.0° | 55.8° |
| C17 | N18 | C19 | H13 | 62.8° | 65.8° |
| C17 | N18 | C19 | H14 | 56.6° | 54.2° |
| C17 | N18 | C25 | H15 | 63.1° | 54.1° |
| C17 | N18 | C25 | H16 | 56.2° | 65.9° |
| C17 | C16 | O15 | H11 | 120.1° | 120.0° |
| C17 | C16 | O15 | H12 | 120.1° | 120.0° |
| C17 | C16 | O15 | C07 | 165.6° | 175.3° |
| C16 | C17 | H2 | H3 | 118.3° | 120.0° |
| C17 | C16 | H11 | H12 | 119.8° | 120.0° |
| C16 | O15 | C07 | C06 | 158.7° | 154.2° |
| C16 | O15 | C07 | C08 | 76.4° | 85.8° |
| O15 | C16 | C17 | H2 | 147.5° | 175.8° |
| O15 | C16 | C17 | H3 | 28.6° | 55.9° |
| O15 | C16 | H11 | H12 | 119.8° | 120.0° |
| C16 | O15 | C07 | H22 | 37.2° | 34.2° |
| O15 | C07 | C06 | C26 | 22.3° | 35.0° |
| O15 | C07 | C08 | C09 | 44.0° | 26.2° |
| O15 | C07 | C06 | C08 | 124.1° | 120.0° |
| O15 | C07 | C06 | H22 | 121.0° | 120.0° |
| O15 | C07 | C08 | H22 | 114.2° | 120.0° |
| O15 | C07 | C06 | N05 | 158.9° | 145.0° |
| O15 | C07 | C08 | C13 | 133.4° | 154.7° |
| C07 | O15 | C16 | H11 | 45.5° | 64.7° |
| C07 | O15 | C16 | H12 | 74.4° | 55.3° |
| C27 | C26 | C06 | H10 | 180.0° | 179.7° |
| C26 | C27 | N28 | C04 | 179.9° | 179.9° |
| C26 | C27 | N28 | C29 | 180.0° | 179.9° |
| C27 | C26 | C06 | C07 | 178.5° | 180.0° |
| C27 | C26 | C06 | N05 | 0.6° | 0.0° |
| C26 | C27 | C04 | N05 | 0.1° | 0.0° |
| C26 | C27 | C04 | C03 | 180.0° | 179.9° |
| C06 | C26 | C27 | N28 | 179.7° | 179.9° |
| C26 | C06 | C07 | N05 | 178.9° | 179.9° |
| C26 | C06 | C07 | C08 | 101.8° | 85.0° |
| C06 | C26 | C27 | C04 | 0.4° | 0.0° |
| C26 | C06 | N05 | C04 | 0.6° | 0.1° |
| C26 | C06 | N05 | H19 | 179.5° | 180.0° |
| C26 | C06 | C07 | H22 | 143.3° | 155.0° |
| C10 | C09 | C08 | H23 | 180.0° | 179.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 178.9° | 179.7° |
| C10 | C09 | C08 | C13 | 1.4° | 0.5° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C09 | C10 | C11 | H24 | 179.8° | 179.7° |
| C08 | C09 | C10 | C11 | 0.8° | 0.0° |
| C09 | C08 | C07 | C06 | 85.6° | 93.8° |
| C09 | C08 | C07 | C13 | 177.4° | 179.1° |
| C09 | C08 | C13 | C12 | 1.4° | 0.8° |
| C09 | C08 | C13 | CL1 | 179.5° | 179.7° |
| C08 | C09 | C10 | H1 | 179.2° | 179.7° |
| C09 | C08 | C07 | H22 | 158.2° | 146.1° |
| C27 | N28 | C29 | C30 | 0.0° | 0.0° |
| N28 | C27 | C04 | N05 | 180.0° | 180.0° |
| N28 | C27 | C04 | C03 | 0.0° | 0.1° |
| N28 | C27 | C26 | H10 | 0.3° | 0.4° |
| C27 | N28 | C29 | H17 | 180.0° | 180.0° |
| C29 | N28 | C27 | C04 | 0.0° | 0.0° |
| N28 | C29 | C30 | H17 | 180.0° | 180.0° |
| N28 | C29 | C30 | C03 | 0.1° | 0.1° |
| N28 | C29 | C30 | H18 | 179.9° | 179.9° |
| C10 | C11 | C12 | H24 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C09 | H23 | 179.2° | 179.9° |
| C10 | C11 | C12 | H25 | 179.9° | 179.4° |
| C06 | C07 | C08 | H22 | 116.1° | 120.0° |
| C06 | C07 | C08 | C13 | 97.0° | 85.3° |
| C07 | C06 | N05 | C04 | 178.5° | 180.0° |
| C07 | C06 | C26 | H10 | 1.5° | 0.3° |
| C07 | C06 | N05 | H19 | 1.5° | 0.1° |
| C08 | C07 | C06 | N05 | 77.1° | 94.9° |
| C07 | C08 | C13 | C12 | 178.8° | 180.0° |
| C07 | C08 | C13 | CL1 | 2.0° | 0.6° |
| C07 | C08 | C09 | H23 | 1.1° | 0.2° |
| C27 | C04 | N05 | C06 | 0.3° | 0.1° |
| C27 | C04 | N05 | C03 | 180.0° | 179.9° |
| C27 | C04 | C03 | C30 | 0.0° | 0.2° |
| C27 | C04 | C03 | C02 | 179.9° | 180.0° |
| C04 | C27 | C26 | H10 | 179.6° | 179.7° |
| C27 | C04 | N05 | H19 | 179.7° | 180.0° |
| C06 | N05 | C04 | H19 | 180.0° | 179.9° |
| C06 | N05 | C04 | C03 | 179.6° | 179.9° |
| N05 | C06 | C26 | H10 | 179.5° | 179.6° |
| N05 | C06 | C07 | H22 | 37.8° | 25.1° |
| C08 | C13 | C12 | C11 | 0.7° | 0.5° |
| C08 | C13 | C12 | CL1 | 179.2° | 179.5° |
| C13 | C08 | C07 | H22 | 19.1° | 34.7° |
| C13 | C08 | C09 | H23 | 178.6° | 179.4° |
| C08 | C13 | C12 | H25 | 179.3° | 180.0° |
| C29 | C30 | C03 | C04 | 0.1° | 0.2° |
| C29 | C30 | C03 | H18 | 180.0° | 180.0° |
| C29 | C30 | C03 | C02 | 179.9° | 180.0° |
| C11 | C12 | C13 | H25 | 180.0° | 179.4° |
| C11 | C12 | C13 | CL1 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| N05 | C04 | C03 | C30 | 179.9° | 180.0° |
| N05 | C04 | C03 | C02 | 0.1° | 0.2° |
| C04 | C03 | C30 | C02 | 180.0° | 179.8° |
| C04 | C03 | C02 | O01 | 15.9° | 0.1° |
| C04 | C03 | C02 | O31 | 164.4° | 179.9° |
| C04 | C03 | C30 | H18 | 179.9° | 179.8° |
| C03 | C04 | N05 | H19 | 0.3° | 0.2° |
| C13 | C12 | C11 | H24 | 179.9° | 180.0° |
| CL1 | C13 | C12 | H25 | 0.1° | 0.6° |
| C30 | C03 | C02 | O01 | 164.1° | 179.9° |
| C30 | C03 | C02 | O31 | 15.6° | 0.2° |
| C03 | C30 | C29 | H17 | 179.9° | 180.0° |
| C03 | C02 | O01 | O31 | 179.7° | 180.0° |
| C02 | C03 | C30 | H18 | 0.1° | 0.0° |
| C03 | C02 | O31 | H21 | 179.6° | 180.0° |
| O01 | C02 | O31 | H21 | 0.0° | 0.0° |
| H1 | C10 | C09 | H23 | 0.8° | 0.4° |
| H1 | C10 | C11 | H24 | 0.1° | 0.0° |
| H2 | C17 | C16 | H11 | 92.5° | 55.9° |
| H2 | C17 | C16 | H12 | 27.4° | 64.2° |
| H3 | C17 | C16 | H11 | 148.7° | 64.1° |
| H3 | C17 | C16 | H12 | 91.5° | 175.8° |
| H4 | C20 | C21 | H6 | 49.4° | 62.5° |
| H4 | C20 | C21 | H7 | 169.2° | 57.7° |
| H4 | C20 | C19 | H13 | 8.3° | 59.2° |
| H4 | C20 | C19 | H14 | 111.1° | 60.8° |
| H5 | C20 | C21 | H6 | 70.0° | 57.6° |
| H5 | C20 | C21 | H7 | 49.8° | 177.8° |
| H5 | C20 | C19 | H13 | 127.7° | 179.2° |
| H5 | C20 | C19 | H14 | 8.4° | 59.2° |
| H6 | C21 | C24 | H8 | 56.0° | 57.6° |
| H6 | C21 | C24 | H9 | 63.4° | 62.5° |
| H7 | C21 | C24 | H8 | 175.8° | 177.8° |
| H7 | C21 | C24 | H9 | 56.4° | 57.7° |
| H8 | C24 | C25 | H15 | 122.9° | 59.3° |
| H8 | C24 | C25 | H16 | 3.5° | 179.3° |
| H9 | C24 | C25 | H15 | 3.4° | 60.9° |
| H9 | C24 | C25 | H16 | 115.9° | 59.1° |
| H17 | C29 | C30 | H18 | 0.1° | 0.0° |
| H24 | C11 | C12 | H25 | 0.1° | 0.6° |
