DO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| C21 | C24 | sing | 1.53Å | 1.50Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| CL1 | C13 | sing | 1.74Å | 1.73Å | |
| N18 | C25 | sing | 1.47Å | 1.46Å | |
| N18 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C26 | C27 | sing | 1.46Å | 1.48Å | Aromatic |
| C26 | C06 | doub | 1.34Å | 1.50Å | Aromatic |
| C16 | O15 | sing | 1.43Å | 1.45Å | |
| N28 | C27 | doub | 1.33Å | 1.35Å | Aromatic |
| N28 | C29 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | O15 | sing | 1.43Å | 1.43Å | |
| C07 | C06 | sing | 1.51Å | 1.34Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C27 | C04 | sing | 1.41Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å | |
| N05 | H23 | sing | 0.97Å | 1.00Å | |
| O31 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C24 | 110.7° | 109.1° |
| C21 | C20 | C19 | 111.9° | 109.3° |
| C21 | C20 | H4 | 108.9° | 109.5° |
| C21 | C20 | H5 | 108.8° | 109.6° |
| C20 | C21 | H6 | 109.1° | 109.6° |
| C20 | C21 | H7 | 109.1° | 109.5° |
| C21 | C24 | C25 | 111.8° | 109.3° |
| C24 | C21 | H6 | 109.1° | 109.5° |
| C24 | C21 | H7 | 109.2° | 109.5° |
| C21 | C24 | H8 | 108.9° | 109.5° |
| C21 | C24 | H9 | 108.9° | 109.5° |
| C20 | C19 | N18 | 111.6° | 109.6° |
| C19 | C20 | H4 | 108.9° | 109.5° |
| C19 | C20 | H5 | 108.9° | 109.5° |
| C20 | C19 | H17 | 108.9° | 109.5° |
| C20 | C19 | H18 | 108.9° | 109.5° |
| C19 | N18 | C25 | 109.1° | 111.2° |
| C19 | N18 | C17 | 110.3° | 111.1° |
| N18 | C19 | H17 | 109.0° | 109.5° |
| N18 | C19 | H18 | 108.9° | 109.5° |
| C24 | C25 | N18 | 111.6° | 109.5° |
| C25 | C24 | H8 | 108.9° | 109.5° |
| C25 | C24 | H9 | 108.9° | 109.5° |
| C24 | C25 | H19 | 108.9° | 109.4° |
| C24 | C25 | H20 | 108.9° | 109.5° |
| CL1 | C13 | C08 | 120.3° | 120.0° |
| CL1 | C13 | C12 | 117.9° | 120.0° |
| C25 | N18 | C17 | 110.7° | 111.0° |
| N18 | C25 | H19 | 108.9° | 109.4° |
| N18 | C25 | H20 | 108.9° | 109.5° |
| N18 | C17 | C16 | 113.1° | 109.5° |
| N18 | C17 | H2 | 108.5° | 109.4° |
| N18 | C17 | H3 | 108.5° | 109.5° |
| C17 | C16 | O15 | 110.1° | 109.4° |
| C16 | C17 | H2 | 108.6° | 109.4° |
| C16 | C17 | H3 | 108.6° | 109.5° |
| C17 | C16 | H15 | 109.3° | 109.5° |
| C17 | C16 | H16 | 109.3° | 109.5° |
| C27 | C26 | C06 | 102.1° | 107.0° |
| C26 | C27 | N28 | 126.7° | 133.8° |
| C26 | C27 | C04 | 110.2° | 105.7° |
| C27 | C26 | H10 | 128.9° | 126.5° |
| C26 | C06 | C07 | 127.5° | 125.0° |
| C26 | C06 | N05 | 108.5° | 109.9° |
| C06 | C26 | H10 | 129.0° | 126.5° |
| C16 | O15 | C07 | 113.8° | 114.0° |
| O15 | C16 | H15 | 109.3° | 109.4° |
| O15 | C16 | H16 | 109.3° | 109.5° |
| C27 | N28 | C29 | 118.1° | 121.8° |
| N28 | C27 | C04 | 123.1° | 120.5° |
| N28 | C29 | C30 | 123.0° | 121.5° |
| N28 | C29 | H21 | 118.5° | 119.3° |
| O15 | C07 | C06 | 118.4° | 109.5° |
| O15 | C07 | C08 | 109.4° | 109.5° |
| O15 | C07 | H11 | 105.7° | 109.4° |
| C06 | C07 | C08 | 110.7° | 109.5° |
| C07 | C06 | N05 | 124.0° | 125.0° |
| C06 | C07 | H11 | 106.8° | 109.5° |
| C07 | C08 | C13 | 122.1° | 120.0° |
| C07 | C08 | C09 | 120.7° | 120.0° |
| C08 | C07 | H11 | 104.8° | 109.4° |
| C27 | C04 | N05 | 109.5° | 107.4° |
| C27 | C04 | C03 | 118.9° | 118.8° |
| C06 | N05 | C04 | 109.7° | 109.9° |
| C06 | N05 | H23 | 125.1° | 125.1° |
| C08 | C13 | C12 | 121.8° | 120.0° |
| C13 | C08 | C09 | 117.2° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C13 | C12 | H14 | 120.1° | 120.1° |
| C29 | C30 | C03 | 118.5° | 119.5° |
| C30 | C29 | H21 | 118.5° | 119.2° |
| C29 | C30 | H22 | 120.8° | 120.2° |
| C08 | C09 | C10 | 122.0° | 120.0° |
| C08 | C09 | H12 | 119.0° | 120.0° |
| C12 | C11 | C10 | 119.5° | 120.0° |
| C12 | C11 | H13 | 120.3° | 120.0° |
| C11 | C12 | H14 | 120.1° | 120.0° |
| N05 | C04 | C03 | 131.6° | 133.8° |
| C04 | N05 | H23 | 125.2° | 125.0° |
| C04 | C03 | C30 | 118.4° | 118.0° |
| C04 | C03 | C02 | 122.7° | 121.0° |
| C30 | C03 | C02 | 118.9° | 121.0° |
| C03 | C30 | H22 | 120.8° | 120.3° |
| C09 | C10 | C11 | 119.7° | 120.0° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H12 | 119.0° | 120.0° |
| C03 | C02 | O01 | 119.5° | 120.0° |
| C03 | C02 | O31 | 120.4° | 120.0° |
| C11 | C10 | H1 | 120.2° | 120.0° |
| C10 | C11 | H13 | 120.3° | 120.0° |
| O01 | C02 | O31 | 120.0° | 120.0° |
| C02 | O31 | H25 | 109.5° | 117.1° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.6° |
| H8 | C24 | H9 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C24 | H6 | 120.2° | 119.9° |
| C20 | C21 | C24 | H7 | 120.2° | 119.9° |
| C21 | C20 | C19 | H4 | 120.3° | 120.0° |
| C21 | C20 | C19 | H5 | 120.3° | 120.0° |
| C21 | C20 | C19 | N18 | 56.1° | 59.2° |
| C20 | C21 | C24 | C25 | 50.8° | 57.7° |
| C21 | C20 | H4 | H5 | 118.9° | 120.1° |
| C20 | C21 | H6 | H7 | 119.4° | 120.2° |
| C20 | C21 | C24 | H8 | 171.2° | 62.3° |
| C20 | C21 | C24 | H9 | 69.6° | 177.6° |
| C21 | C20 | C19 | H17 | 176.5° | 60.9° |
| C21 | C20 | C19 | H18 | 64.2° | 179.2° |
| C24 | C21 | C20 | C19 | 50.7° | 57.6° |
| C21 | C24 | C25 | H8 | 120.3° | 120.0° |
| C21 | C24 | C25 | H9 | 120.4° | 120.0° |
| C21 | C24 | C25 | N18 | 56.3° | 59.2° |
| C24 | C21 | C20 | H4 | 69.6° | 177.6° |
| C24 | C21 | C20 | H5 | 171.1° | 62.3° |
| C24 | C21 | H6 | H7 | 119.5° | 120.1° |
| C21 | C24 | H8 | H9 | 118.9° | 120.2° |
| C21 | C24 | C25 | H19 | 64.0° | 179.2° |
| C21 | C24 | C25 | H20 | 176.6° | 60.8° |
| C20 | C19 | N18 | H17 | 120.3° | 120.0° |
| C20 | C19 | N18 | H18 | 120.3° | 120.0° |
| C20 | C19 | N18 | C25 | 59.6° | 61.7° |
| C20 | C19 | N18 | C17 | 62.1° | 174.2° |
| C19 | C20 | H4 | H5 | 118.9° | 120.0° |
| C19 | C20 | C21 | H6 | 69.4° | 177.6° |
| C19 | C20 | C21 | H7 | 170.9° | 62.2° |
| C20 | C19 | H17 | H18 | 119.0° | 119.9° |
| C19 | N18 | C25 | C24 | 59.7° | 61.7° |
| C19 | N18 | C25 | C17 | 121.5° | 124.1° |
| C19 | N18 | C17 | C16 | 70.9° | 75.8° |
| C19 | N18 | C17 | H2 | 168.5° | 44.2° |
| C19 | N18 | C17 | H3 | 49.6° | 164.2° |
| N18 | C19 | C20 | H4 | 64.2° | 179.1° |
| N18 | C19 | C20 | H5 | 176.5° | 60.8° |
| N18 | C19 | H17 | H18 | 119.0° | 120.0° |
| C19 | N18 | C25 | H19 | 60.6° | 178.3° |
| C19 | N18 | C25 | H20 | 180.0° | 58.3° |
| C24 | C25 | N18 | H19 | 120.3° | 119.9° |
| C24 | C25 | N18 | H20 | 120.3° | 120.0° |
| C24 | C25 | N18 | C17 | 61.8° | 174.1° |
| C25 | C24 | C21 | H6 | 69.4° | 177.6° |
| C25 | C24 | C21 | H7 | 171.0° | 62.2° |
| C25 | C24 | H8 | H9 | 119.0° | 120.0° |
| C24 | C25 | H19 | H20 | 119.1° | 120.0° |
| CL1 | C13 | C08 | C07 | 0.4° | 0.1° |
| CL1 | C13 | C08 | C12 | 179.9° | 179.8° |
| CL1 | C13 | C08 | C09 | 180.0° | 180.0° |
| CL1 | C13 | C12 | C11 | 179.9° | 179.9° |
| CL1 | C13 | C12 | H14 | 0.1° | 0.2° |
| C25 | N18 | C17 | C16 | 168.3° | 160.0° |
| C25 | N18 | C17 | H2 | 47.7° | 80.0° |
| C25 | N18 | C17 | H3 | 71.2° | 40.0° |
| N18 | C25 | C24 | H8 | 176.6° | 60.8° |
| N18 | C25 | C24 | H9 | 64.1° | 179.2° |
| C25 | N18 | C19 | H17 | 180.0° | 58.3° |
| C25 | N18 | C19 | H18 | 60.7° | 178.2° |
| N18 | C25 | H19 | H20 | 119.0° | 120.0° |
| N18 | C17 | C16 | H2 | 120.5° | 120.0° |
| N18 | C17 | C16 | H3 | 120.5° | 120.1° |
| N18 | C17 | C16 | O15 | 33.2° | 65.1° |
| N18 | C17 | H2 | H3 | 118.3° | 120.0° |
| N18 | C17 | C16 | H15 | 153.3° | 175.0° |
| N18 | C17 | C16 | H16 | 86.9° | 54.9° |
| C17 | N18 | C19 | H17 | 58.2° | 65.8° |
| C17 | N18 | C19 | H18 | 177.5° | 54.1° |
| C17 | N18 | C25 | H19 | 177.9° | 54.2° |
| C17 | N18 | C25 | H20 | 58.5° | 65.9° |
| C17 | C16 | O15 | H15 | 120.1° | 120.0° |
| C17 | C16 | O15 | H16 | 120.1° | 120.0° |
| C17 | C16 | O15 | C07 | 155.5° | 180.0° |
| C16 | C17 | H2 | H3 | 118.4° | 120.0° |
| C17 | C16 | H15 | H16 | 119.7° | 120.0° |
| C27 | C26 | C06 | H10 | 180.0° | 179.8° |
| C26 | C27 | N28 | C04 | 179.9° | 180.0° |
| C26 | C27 | N28 | C29 | 179.9° | 179.9° |
| C27 | C26 | C06 | C07 | 179.5° | 180.0° |
| C27 | C26 | C06 | N05 | 0.3° | 0.0° |
| C26 | C27 | C04 | N05 | 0.0° | 0.0° |
| C26 | C27 | C04 | C03 | 180.0° | 180.0° |
| C06 | C26 | C27 | N28 | 179.8° | 179.9° |
| C26 | C06 | C07 | O15 | 113.1° | 34.9° |
| C26 | C06 | C07 | N05 | 179.1° | 179.9° |
| C26 | C06 | C07 | C08 | 119.4° | 85.1° |
| C06 | C26 | C27 | C04 | 0.1° | 0.0° |
| C26 | C06 | N05 | C04 | 0.3° | 0.0° |
| C26 | C06 | C07 | H11 | 5.8° | 154.9° |
| C26 | C06 | N05 | H23 | 179.7° | 179.9° |
| C16 | O15 | C07 | C06 | 154.2° | 150.0° |
| C16 | O15 | C07 | C08 | 77.6° | 90.0° |
| O15 | C16 | C17 | H2 | 87.3° | 175.0° |
| O15 | C16 | C17 | H3 | 153.8° | 55.0° |
| C16 | O15 | C07 | H11 | 34.8° | 30.0° |
| O15 | C16 | H15 | H16 | 119.7° | 120.0° |
| C27 | N28 | C29 | C30 | 0.0° | 0.0° |
| N28 | C27 | C04 | N05 | 180.0° | 180.0° |
| N28 | C27 | C04 | C03 | 0.0° | 0.0° |
| N28 | C27 | C26 | H10 | 0.2° | 0.3° |
| C27 | N28 | C29 | H21 | 180.0° | 180.0° |
| C29 | N28 | C27 | C04 | 0.0° | 0.0° |
| N28 | C29 | C30 | H21 | 180.0° | 180.0° |
| N28 | C29 | C30 | C03 | 0.1° | 0.0° |
| N28 | C29 | C30 | H22 | 179.9° | 180.0° |
| O15 | C07 | C06 | C08 | 127.5° | 120.0° |
| O15 | C07 | C06 | H11 | 118.9° | 120.0° |
| O15 | C07 | C08 | H11 | 112.9° | 119.9° |
| O15 | C07 | C06 | N05 | 66.0° | 145.0° |
| O15 | C07 | C08 | C13 | 141.9° | 155.0° |
| O15 | C07 | C08 | C09 | 37.6° | 24.9° |
| C07 | O15 | C16 | H15 | 84.4° | 60.0° |
| C07 | O15 | C16 | H16 | 35.4° | 60.0° |
| C06 | C07 | C08 | H11 | 114.8° | 120.0° |
| C06 | C07 | C08 | C13 | 85.8° | 84.9° |
| C06 | C07 | C08 | C09 | 94.7° | 95.2° |
| C07 | C06 | N05 | C04 | 179.5° | 179.9° |
| C07 | C06 | C26 | H10 | 0.5° | 0.2° |
| C07 | C06 | N05 | H23 | 0.5° | 0.0° |
| C08 | C07 | C06 | N05 | 61.5° | 95.0° |
| C07 | C08 | C13 | C09 | 179.6° | 179.9° |
| C07 | C08 | C13 | C12 | 179.7° | 180.0° |
| C07 | C08 | C09 | C10 | 179.7° | 179.8° |
| C07 | C08 | C09 | H12 | 0.4° | 0.2° |
| C27 | C04 | N05 | C06 | 0.2° | 0.0° |
| C27 | C04 | N05 | C03 | 180.0° | 180.0° |
| C27 | C04 | C03 | C30 | 0.0° | 0.1° |
| C27 | C04 | C03 | C02 | 179.9° | 180.0° |
| C04 | C27 | C26 | H10 | 179.8° | 179.8° |
| C27 | C04 | N05 | H23 | 179.8° | 179.9° |
| C06 | N05 | C04 | H23 | 180.0° | 179.9° |
| C06 | N05 | C04 | C03 | 179.8° | 180.0° |
| N05 | C06 | C26 | H10 | 179.7° | 179.8° |
| N05 | C06 | C07 | H11 | 175.1° | 25.0° |
| C08 | C13 | C12 | C11 | 0.1° | 0.3° |
| C13 | C08 | C09 | C10 | 0.1° | 0.1° |
| C13 | C08 | C07 | H11 | 29.0° | 35.1° |
| C13 | C08 | C09 | H12 | 179.9° | 179.9° |
| C08 | C13 | C12 | H14 | 180.0° | 179.9° |
| C12 | C13 | C08 | C09 | 0.1° | 0.2° |
| C13 | C12 | C11 | H14 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C29 | C30 | C03 | C04 | 0.1° | 0.1° |
| C29 | C30 | C03 | H22 | 180.0° | 180.0° |
| C29 | C30 | C03 | C02 | 180.0° | 180.0° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.3° |
| C08 | C09 | C10 | H1 | 179.9° | 180.0° |
| C09 | C08 | C07 | H11 | 150.6° | 144.8° |
| C12 | C11 | C10 | C09 | 0.1° | 0.2° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.9° | 179.9° |
| N05 | C04 | C03 | C30 | 180.0° | 179.9° |
| N05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C03 | C30 | C02 | 179.9° | 179.9° |
| C04 | C03 | C02 | O01 | 19.9° | 0.1° |
| C04 | C03 | C02 | O31 | 160.1° | 180.0° |
| C04 | C03 | C30 | H22 | 179.9° | 179.9° |
| C03 | C04 | N05 | H23 | 0.2° | 0.1° |
| C30 | C03 | C02 | O01 | 160.2° | 179.9° |
| C30 | C03 | C02 | O31 | 19.8° | 0.1° |
| C03 | C30 | C29 | H21 | 179.9° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | H13 | 179.9° | 179.8° |
| C03 | C02 | O01 | O31 | 180.0° | 179.9° |
| C02 | C03 | C30 | H22 | 0.0° | 0.0° |
| C03 | C02 | O31 | H25 | 180.0° | 180.0° |
| C11 | C10 | C09 | H12 | 180.0° | 179.7° |
| C10 | C11 | C12 | H14 | 179.9° | 179.8° |
| O01 | C02 | O31 | H25 | 0.0° | 0.0° |
| H1 | C10 | C09 | H12 | 0.1° | 0.0° |
| H1 | C10 | C11 | H13 | 0.1° | 0.0° |
| H2 | C17 | C16 | H15 | 32.8° | 55.0° |
| H2 | C17 | C16 | H16 | 152.6° | 65.0° |
| H3 | C17 | C16 | H15 | 86.1° | 65.0° |
| H3 | C17 | C16 | H16 | 33.7° | 175.0° |
| H4 | C20 | C21 | H6 | 170.2° | 62.5° |
| H4 | C20 | C21 | H7 | 50.6° | 57.7° |
| H4 | C20 | C19 | H17 | 56.1° | 59.1° |
| H4 | C20 | C19 | H18 | 175.5° | 60.8° |
| H5 | C20 | C21 | H6 | 50.9° | 57.6° |
| H5 | C20 | C21 | H7 | 68.7° | 177.8° |
| H5 | C20 | C19 | H17 | 63.2° | 179.1° |
| H5 | C20 | C19 | H18 | 56.1° | 59.2° |
| H6 | C21 | C24 | H8 | 51.0° | 57.6° |
| H6 | C21 | C24 | H9 | 170.2° | 62.5° |
| H7 | C21 | C24 | H8 | 68.7° | 177.8° |
| H7 | C21 | C24 | H9 | 50.6° | 57.7° |
| H8 | C24 | C25 | H19 | 56.3° | 59.2° |
| H8 | C24 | C25 | H20 | 63.1° | 179.2° |
| H9 | C24 | C25 | H19 | 175.6° | 60.9° |
| H9 | C24 | C25 | H20 | 56.2° | 59.1° |
| H13 | C11 | C12 | H14 | 0.1° | 0.3° |
| H21 | C29 | C30 | H22 | 0.1° | 0.0° |
