DW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | sing | 1.43Å | 1.40Å | |
| C22 | C14 | sing | 1.53Å | 1.52Å | |
| O21 | C17 | doub | 1.21Å | 1.19Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | N13 | sing | 1.48Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C17 | N18 | sing | 1.35Å | 1.45Å | |
| N13 | C12 | sing | 1.37Å | 1.46Å | |
| O24 | C12 | doub | 1.21Å | 1.19Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| C20 | N29 | sing | 1.46Å | 1.46Å | |
| C12 | C04 | sing | 1.52Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| N29 | C28 | sing | 1.35Å | 1.35Å | Aromatic |
| N29 | N30 | sing | 1.29Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.48Å | 1.44Å | |
| C11 | C06 | sing | 1.53Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C28 | C27 | doub | 1.35Å | 1.44Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.51Å | |
| N30 | N31 | doub | 1.29Å | 1.34Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| N03 | C02 | sing | 1.36Å | 1.45Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C27 | N31 | sing | 1.34Å | 1.33Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.56Å | |
| C02 | C25 | sing | 1.51Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | N32 | sing | 1.46Å | 1.44Å | |
| N32 | C33 | sing | 1.35Å | 1.45Å | |
| C33 | O34 | sing | 1.35Å | 1.40Å | |
| C33 | O42 | doub | 1.22Å | 1.19Å | |
| O34 | C35 | sing | 1.45Å | 1.40Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C41 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N03 | H3 | sing | 0.97Å | 1.00Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| N13 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N18 | H22 | sing | 0.97Å | 1.00Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| O23 | H29 | sing | 0.97Å | 0.95Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.08Å | 1.08Å | |
| N32 | H34 | sing | 0.97Å | 1.00Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | C14 | 110.3° | 109.4° |
| O23 | C22 | H27 | 109.2° | 109.5° |
| O23 | C22 | H28 | 109.3° | 109.5° |
| C22 | O23 | H29 | 109.5° | 114.0° |
| C22 | C14 | C15 | 110.6° | 109.6° |
| C22 | C14 | N13 | 108.6° | 109.7° |
| C22 | C14 | H17 | 109.4° | 109.8° |
| C14 | C22 | H27 | 109.3° | 109.5° |
| C14 | C22 | H28 | 109.3° | 109.4° |
| O21 | C17 | C16 | 122.3° | 120.0° |
| O21 | C17 | N18 | 120.0° | 119.9° |
| C15 | C14 | N13 | 108.7° | 108.5° |
| C14 | C15 | C16 | 112.3° | 109.5° |
| C15 | C14 | H17 | 109.3° | 109.6° |
| C14 | C15 | H18 | 108.7° | 109.5° |
| C14 | C15 | H19 | 108.7° | 109.5° |
| C14 | N13 | C12 | 121.4° | 114.6° |
| C14 | N13 | H16 | 119.3° | 122.7° |
| N13 | C14 | H17 | 110.2° | 109.7° |
| C15 | C16 | C17 | 112.9° | 109.5° |
| C16 | C15 | H18 | 108.8° | 109.5° |
| C16 | C15 | H19 | 108.7° | 109.4° |
| C15 | C16 | H20 | 108.6° | 109.5° |
| C15 | C16 | H21 | 108.6° | 109.5° |
| C16 | C17 | N18 | 117.7° | 120.1° |
| C17 | C16 | H20 | 108.6° | 109.5° |
| C17 | C16 | H21 | 108.6° | 109.4° |
| C17 | N18 | C19 | 119.5° | 120.0° |
| C17 | N18 | H22 | 120.3° | 120.0° |
| N13 | C12 | O24 | 122.7° | 120.7° |
| N13 | C12 | C04 | 114.6° | 119.1° |
| C12 | N13 | H16 | 119.3° | 122.7° |
| O24 | C12 | C04 | 122.7° | 120.1° |
| C20 | C19 | N18 | 112.1° | 109.4° |
| C19 | C20 | N29 | 111.3° | 109.5° |
| C20 | C19 | H23 | 108.8° | 109.5° |
| C20 | C19 | H24 | 108.8° | 109.5° |
| C19 | C20 | H25 | 109.0° | 109.4° |
| C19 | C20 | H26 | 109.0° | 109.5° |
| C19 | N18 | H22 | 120.2° | 120.0° |
| N18 | C19 | H23 | 108.8° | 109.5° |
| N18 | C19 | H24 | 108.8° | 109.5° |
| C20 | N29 | C28 | 128.0° | 125.9° |
| C20 | N29 | N30 | 127.6° | 125.9° |
| N29 | C20 | H25 | 109.0° | 109.5° |
| N29 | C20 | H26 | 109.0° | 109.5° |
| C12 | C04 | C05 | 107.8° | 109.4° |
| C12 | C04 | N03 | 112.4° | 109.4° |
| C12 | C04 | H4 | 108.4° | 109.3° |
| C04 | C05 | C06 | 114.2° | 109.5° |
| C05 | C04 | N03 | 110.2° | 109.6° |
| C05 | C04 | H4 | 108.4° | 109.6° |
| C04 | C05 | H5 | 108.3° | 109.5° |
| C04 | C05 | H6 | 108.2° | 109.5° |
| C05 | C06 | C11 | 105.3° | 109.5° |
| C05 | C06 | C07 | 109.3° | 109.5° |
| C06 | C05 | H5 | 108.3° | 109.5° |
| C06 | C05 | H6 | 108.3° | 109.5° |
| C05 | C06 | H7 | 110.4° | 109.5° |
| C28 | N29 | N30 | 104.3° | 108.3° |
| N29 | C28 | C27 | 111.4° | 106.2° |
| N29 | C28 | H33 | 124.3° | 127.0° |
| N29 | N30 | N31 | 111.5° | 110.2° |
| C04 | N03 | C02 | 118.9° | 116.1° |
| C04 | N03 | H3 | 120.5° | 122.0° |
| N03 | C04 | H4 | 109.5° | 109.6° |
| C06 | C11 | C10 | 113.1° | 109.5° |
| C11 | C06 | C07 | 109.7° | 109.5° |
| C11 | C06 | H7 | 111.1° | 109.5° |
| C06 | C11 | H14 | 108.6° | 109.5° |
| C06 | C11 | H15 | 108.5° | 109.4° |
| C11 | C10 | C09 | 111.9° | 109.4° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H14 | 108.5° | 109.5° |
| C10 | C11 | H15 | 108.6° | 109.5° |
| C28 | C27 | N31 | 101.3° | 106.4° |
| C28 | C27 | C26 | 130.2° | 126.8° |
| C27 | C28 | H33 | 124.3° | 126.8° |
| C06 | C07 | C08 | 114.2° | 109.5° |
| C07 | C06 | H7 | 110.9° | 109.5° |
| C06 | C07 | H8 | 108.3° | 109.4° |
| C06 | C07 | H9 | 108.3° | 109.5° |
| N30 | N31 | C27 | 111.4° | 108.9° |
| C10 | C09 | C08 | 115.0° | 109.5° |
| C09 | C10 | H1 | 108.9° | 109.5° |
| C09 | C10 | H2 | 108.9° | 109.4° |
| C10 | C09 | H12 | 108.1° | 109.5° |
| C10 | C09 | H13 | 108.0° | 109.5° |
| N03 | C02 | O01 | 121.5° | 120.6° |
| N03 | C02 | C25 | 115.5° | 118.9° |
| C02 | N03 | H3 | 120.5° | 121.9° |
| C07 | C08 | C09 | 113.1° | 109.5° |
| C08 | C07 | H8 | 108.3° | 109.4° |
| C08 | C07 | H9 | 108.3° | 109.5° |
| C07 | C08 | H10 | 108.5° | 109.5° |
| C07 | C08 | H11 | 108.5° | 109.4° |
| O01 | C02 | C25 | 122.9° | 120.5° |
| N31 | C27 | C26 | 128.5° | 126.8° |
| C27 | C26 | C25 | 112.9° | 109.5° |
| C27 | C26 | H31 | 108.6° | 109.5° |
| C27 | C26 | H32 | 108.6° | 109.4° |
| C09 | C08 | H10 | 108.6° | 109.5° |
| C09 | C08 | H11 | 108.5° | 109.5° |
| C08 | C09 | H12 | 108.1° | 109.4° |
| C08 | C09 | H13 | 108.1° | 109.4° |
| C02 | C25 | C26 | 110.9° | 109.5° |
| C02 | C25 | N32 | 107.7° | 109.5° |
| C02 | C25 | H30 | 108.2° | 109.5° |
| C26 | C25 | N32 | 112.2° | 109.5° |
| C26 | C25 | H30 | 108.4° | 109.4° |
| C25 | C26 | H31 | 108.6° | 109.5° |
| C25 | C26 | H32 | 108.6° | 109.5° |
| C25 | N32 | C33 | 118.2° | 120.0° |
| N32 | C25 | H30 | 109.4° | 109.5° |
| C25 | N32 | H34 | 120.9° | 120.1° |
| N32 | C33 | O34 | 114.9° | 120.0° |
| N32 | C33 | O42 | 121.1° | 120.0° |
| C33 | N32 | H34 | 120.9° | 120.0° |
| O34 | C33 | O42 | 124.0° | 120.0° |
| C33 | O34 | C35 | 116.3° | 117.0° |
| O34 | C35 | C36 | 108.4° | 109.5° |
| O34 | C35 | H35 | 109.8° | 109.5° |
| O34 | C35 | H36 | 109.8° | 109.4° |
| C35 | C36 | C41 | 119.9° | 120.0° |
| C35 | C36 | C37 | 120.0° | 120.0° |
| C36 | C35 | H35 | 109.7° | 109.5° |
| C36 | C35 | H36 | 109.7° | 109.5° |
| C36 | C41 | C40 | 119.9° | 120.0° |
| C41 | C36 | C37 | 120.1° | 120.0° |
| C36 | C41 | H41 | 120.1° | 120.0° |
| C41 | C40 | C39 | 120.1° | 120.0° |
| C41 | C40 | H40 | 119.9° | 120.0° |
| C40 | C41 | H41 | 120.0° | 120.0° |
| C36 | C37 | C38 | 120.1° | 120.0° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C40 | C39 | C38 | 120.0° | 120.0° |
| C40 | C39 | H39 | 120.0° | 120.0° |
| C39 | C40 | H40 | 120.0° | 120.0° |
| C37 | C38 | C39 | 119.8° | 120.0° |
| C38 | C37 | H37 | 119.9° | 120.1° |
| C37 | C38 | H38 | 120.1° | 120.0° |
| C39 | C38 | H38 | 120.1° | 120.0° |
| C38 | C39 | H39 | 120.0° | 120.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.6° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.4° | 109.5° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| H35 | C35 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C14 | H27 | 120.1° | 120.0° |
| O23 | C22 | C14 | H28 | 120.1° | 120.0° |
| O23 | C22 | C14 | C15 | 178.7° | 175.0° |
| O23 | C22 | C14 | N13 | 62.0° | 66.0° |
| O23 | C22 | C14 | H17 | 58.3° | 54.5° |
| O23 | C22 | H27 | H28 | 119.6° | 120.1° |
| C22 | C14 | C15 | N13 | 119.2° | 119.7° |
| C22 | C14 | C15 | H17 | 120.5° | 120.6° |
| C22 | C14 | N13 | H17 | 119.8° | 120.6° |
| C22 | C14 | C15 | C16 | 176.3° | 173.2° |
| C22 | C14 | N13 | C12 | 128.4° | 104.4° |
| C22 | C14 | N13 | H16 | 51.6° | 75.5° |
| C22 | C14 | C15 | H18 | 55.8° | 66.8° |
| C22 | C14 | C15 | H19 | 63.3° | 53.2° |
| C14 | C22 | H27 | H28 | 119.6° | 119.9° |
| C14 | C22 | O23 | H29 | 180.0° | 180.0° |
| O21 | C17 | C16 | C15 | 2.5° | 12.4° |
| O21 | C17 | C16 | N18 | 179.3° | 180.0° |
| O21 | C17 | N18 | C19 | 1.0° | 135.8° |
| O21 | C17 | C16 | H20 | 118.0° | 107.6° |
| O21 | C17 | C16 | H21 | 123.0° | 132.4° |
| O21 | C17 | N18 | H22 | 179.0° | 43.8° |
| C15 | C14 | N13 | H17 | 119.7° | 119.7° |
| C14 | C15 | C16 | H18 | 120.4° | 120.0° |
| C14 | C15 | C16 | H19 | 120.4° | 120.0° |
| C14 | C15 | C16 | C17 | 85.2° | 170.3° |
| C15 | C14 | N13 | C12 | 111.1° | 135.9° |
| C15 | C14 | N13 | H16 | 68.8° | 44.1° |
| C14 | C15 | H18 | H19 | 118.7° | 120.0° |
| C14 | C15 | C16 | H20 | 35.3° | 69.7° |
| C14 | C15 | C16 | H21 | 154.3° | 50.3° |
| C15 | C14 | C22 | H27 | 61.2° | 54.9° |
| C15 | C14 | C22 | H28 | 58.6° | 65.0° |
| N13 | C14 | C15 | C16 | 57.1° | 67.0° |
| C14 | N13 | C12 | H16 | 180.0° | 180.0° |
| C14 | N13 | C12 | O24 | 0.0° | 3.0° |
| C14 | N13 | C12 | C04 | 178.9° | 176.1° |
| N13 | C14 | C15 | H18 | 63.4° | 53.0° |
| N13 | C14 | C15 | H19 | 177.5° | 172.9° |
| N13 | C14 | C22 | H27 | 58.1° | 173.9° |
| N13 | C14 | C22 | H28 | 177.8° | 54.0° |
| C15 | C16 | C17 | H20 | 120.5° | 120.0° |
| C15 | C16 | C17 | H21 | 120.5° | 120.0° |
| C15 | C16 | C17 | N18 | 178.2° | 167.6° |
| C16 | C15 | C14 | H17 | 63.2° | 52.7° |
| C16 | C15 | H18 | H19 | 118.7° | 119.9° |
| C15 | C16 | H20 | H21 | 118.5° | 120.0° |
| C16 | C17 | N18 | C19 | 179.6° | 44.2° |
| C17 | C16 | C15 | H18 | 154.4° | 50.3° |
| C17 | C16 | C15 | H19 | 35.2° | 69.7° |
| C17 | C16 | H20 | H21 | 118.4° | 119.9° |
| C16 | C17 | N18 | H22 | 0.4° | 136.2° |
| C17 | N18 | C19 | C20 | 92.1° | 163.6° |
| C17 | N18 | C19 | H22 | 180.0° | 179.7° |
| N18 | C17 | C16 | H20 | 61.3° | 72.4° |
| N18 | C17 | C16 | H21 | 57.7° | 47.6° |
| C17 | N18 | C19 | H23 | 28.3° | 76.4° |
| C17 | N18 | C19 | H24 | 147.5° | 43.6° |
| N13 | C12 | O24 | C04 | 178.9° | 179.2° |
| N13 | C12 | C04 | C05 | 97.4° | 108.1° |
| N13 | C12 | C04 | N03 | 140.9° | 131.8° |
| N13 | C12 | C04 | H4 | 19.7° | 11.9° |
| C12 | N13 | C14 | H17 | 8.6° | 16.2° |
| O24 | C12 | C04 | C05 | 81.6° | 72.7° |
| O24 | C12 | C04 | N03 | 40.1° | 47.3° |
| O24 | C12 | C04 | H4 | 161.3° | 167.3° |
| O24 | C12 | N13 | H16 | 179.9° | 176.9° |
| C20 | C19 | N18 | H23 | 120.4° | 120.0° |
| C20 | C19 | N18 | H24 | 120.4° | 119.9° |
| C19 | C20 | N29 | H25 | 120.3° | 120.0° |
| C19 | C20 | N29 | H26 | 120.3° | 120.0° |
| C19 | C20 | N29 | C28 | 92.8° | 57.4° |
| C19 | C20 | N29 | N30 | 88.4° | 122.6° |
| C20 | C19 | N18 | H22 | 87.9° | 16.8° |
| C20 | C19 | H23 | H24 | 118.8° | 120.0° |
| C19 | C20 | H25 | H26 | 119.1° | 120.0° |
| N18 | C19 | C20 | N29 | 47.6° | 112.6° |
| N18 | C19 | H23 | H24 | 118.8° | 120.1° |
| N18 | C19 | C20 | H25 | 167.9° | 127.4° |
| N18 | C19 | C20 | H26 | 72.7° | 7.4° |
| C20 | N29 | C28 | N30 | 179.0° | 180.0° |
| C20 | N29 | C28 | C27 | 179.7° | 180.0° |
| C20 | N29 | N30 | N31 | 179.5° | 179.9° |
| N29 | C20 | C19 | H23 | 168.0° | 127.4° |
| N29 | C20 | C19 | H24 | 72.8° | 7.3° |
| N29 | C20 | H25 | H26 | 119.1° | 120.1° |
| C20 | N29 | C28 | H33 | 0.3° | 0.1° |
| C12 | C04 | C05 | N03 | 123.1° | 119.9° |
| C12 | C04 | C05 | H4 | 117.1° | 119.8° |
| C12 | C04 | C05 | C06 | 171.2° | 175.6° |
| C12 | C04 | N03 | H4 | 120.5° | 119.8° |
| C12 | C04 | N03 | C02 | 58.1° | 85.4° |
| C12 | C04 | N03 | H3 | 121.9° | 94.7° |
| C12 | C04 | C05 | H5 | 68.1° | 64.5° |
| C12 | C04 | C05 | H6 | 50.5° | 55.6° |
| C04 | C12 | N13 | H16 | 1.1° | 3.9° |
| C04 | C05 | C06 | H5 | 120.7° | 120.0° |
| C04 | C05 | C06 | H6 | 120.7° | 120.0° |
| C05 | C04 | N03 | H4 | 119.1° | 120.3° |
| C04 | C05 | C06 | C11 | 172.9° | 174.4° |
| C04 | C05 | C06 | C07 | 55.1° | 65.6° |
| C05 | C04 | N03 | C02 | 178.4° | 154.7° |
| C05 | C04 | N03 | H3 | 1.5° | 25.3° |
| C04 | C05 | H5 | H6 | 117.8° | 120.0° |
| C04 | C05 | C06 | H7 | 67.1° | 54.4° |
| C06 | C05 | C04 | N03 | 65.7° | 64.5° |
| C05 | C06 | C11 | C07 | 117.5° | 120.0° |
| C05 | C06 | C11 | H7 | 119.6° | 120.0° |
| C05 | C06 | C11 | C10 | 178.3° | 180.0° |
| C05 | C06 | C07 | H7 | 122.0° | 120.0° |
| C05 | C06 | C07 | C08 | 170.9° | 180.0° |
| C06 | C05 | C04 | H4 | 54.1° | 55.8° |
| C06 | C05 | H5 | H6 | 117.9° | 120.0° |
| C05 | C06 | C07 | H8 | 50.2° | 60.0° |
| C05 | C06 | C07 | H9 | 68.4° | 60.0° |
| C05 | C06 | C11 | H14 | 61.2° | 59.9° |
| C05 | C06 | C11 | H15 | 57.7° | 60.0° |
| N29 | C28 | C27 | H33 | 180.0° | 179.9° |
| C28 | N29 | N30 | N31 | 0.5° | 0.1° |
| N29 | C28 | C27 | N31 | 0.6° | 0.2° |
| N29 | C28 | C27 | C26 | 179.9° | 179.9° |
| C28 | N29 | C20 | H25 | 146.9° | 177.4° |
| C28 | N29 | C20 | H26 | 27.5° | 62.6° |
| N30 | N29 | C28 | C27 | 0.7° | 0.1° |
| N29 | N30 | N31 | C27 | 0.1° | 0.2° |
| N30 | N29 | C20 | H25 | 31.9° | 2.6° |
| N30 | N29 | C20 | H26 | 151.3° | 117.4° |
| N30 | N29 | C28 | H33 | 179.3° | 179.9° |
| C04 | N03 | C02 | H3 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 0.5° | 5.4° |
| C04 | N03 | C02 | C25 | 178.0° | 174.6° |
| N03 | C04 | C05 | H5 | 55.0° | 55.4° |
| N03 | C04 | C05 | H6 | 173.6° | 175.5° |
| C06 | C11 | C10 | H14 | 120.6° | 120.1° |
| C06 | C11 | C10 | H15 | 120.5° | 119.9° |
| C11 | C06 | C07 | H7 | 123.0° | 120.0° |
| C06 | C11 | C10 | C09 | 54.5° | 60.0° |
| C11 | C06 | C07 | C08 | 56.0° | 60.0° |
| C06 | C11 | C10 | H1 | 65.9° | 180.0° |
| C06 | C11 | C10 | H2 | 174.8° | 59.9° |
| C11 | C06 | C05 | H5 | 66.4° | 54.4° |
| C11 | C06 | C05 | H6 | 52.2° | 65.6° |
| C11 | C06 | C07 | H8 | 64.7° | 59.9° |
| C11 | C06 | C07 | H9 | 176.6° | 180.0° |
| C06 | C11 | H14 | H15 | 118.3° | 119.9° |
| C10 | C11 | C06 | C07 | 60.8° | 60.0° |
| C11 | C10 | C09 | H1 | 120.4° | 120.0° |
| C11 | C10 | C09 | H2 | 120.4° | 120.0° |
| C11 | C10 | C09 | C08 | 42.7° | 60.0° |
| C11 | C10 | H1 | H2 | 118.9° | 120.1° |
| C10 | C11 | C06 | H7 | 62.2° | 60.0° |
| C11 | C10 | C09 | H12 | 163.5° | 60.0° |
| C11 | C10 | C09 | H13 | 78.1° | 180.0° |
| C10 | C11 | H14 | H15 | 118.3° | 120.0° |
| C28 | C27 | N31 | N30 | 0.3° | 0.2° |
| C28 | C27 | N31 | C26 | 179.5° | 180.0° |
| C28 | C27 | C26 | C25 | 80.8° | 75.3° |
| C28 | C27 | C26 | H31 | 158.7° | 164.6° |
| C28 | C27 | C26 | H32 | 39.7° | 44.7° |
| C06 | C07 | C08 | H8 | 120.7° | 119.9° |
| C06 | C07 | C08 | H9 | 120.7° | 120.0° |
| C06 | C07 | C08 | C09 | 45.4° | 60.0° |
| C07 | C06 | C05 | H5 | 175.8° | 174.4° |
| C07 | C06 | C05 | H6 | 65.6° | 54.4° |
| C06 | C07 | H8 | H9 | 117.9° | 120.0° |
| C06 | C07 | C08 | H10 | 165.9° | 180.0° |
| C06 | C07 | C08 | H11 | 75.2° | 60.0° |
| C07 | C06 | C11 | H14 | 178.7° | 60.0° |
| C07 | C06 | C11 | H15 | 59.8° | 180.0° |
| N30 | N31 | C27 | C26 | 179.8° | 179.8° |
| C10 | C09 | C08 | C07 | 38.5° | 60.0° |
| C10 | C09 | C08 | H12 | 120.8° | 120.0° |
| C10 | C09 | C08 | H13 | 120.8° | 120.0° |
| C09 | C10 | H1 | H2 | 118.9° | 120.0° |
| C10 | C09 | C08 | H10 | 159.1° | 180.0° |
| C10 | C09 | C08 | H11 | 82.0° | 60.0° |
| C10 | C09 | H12 | H13 | 117.5° | 120.0° |
| C09 | C10 | C11 | H14 | 175.0° | 60.0° |
| C09 | C10 | C11 | H15 | 66.1° | 179.9° |
| N03 | C02 | O01 | C25 | 178.5° | 180.0° |
| N03 | C02 | C25 | C26 | 74.2° | 157.8° |
| N03 | C02 | C25 | N32 | 162.6° | 37.8° |
| C02 | N03 | C04 | H4 | 62.4° | 34.4° |
| N03 | C02 | C25 | H30 | 44.5° | 82.3° |
| C07 | C08 | C09 | H10 | 120.6° | 120.0° |
| C07 | C08 | C09 | H11 | 120.5° | 119.9° |
| C08 | C07 | C06 | H7 | 67.1° | 60.0° |
| C08 | C07 | H8 | H9 | 117.8° | 120.0° |
| C07 | C08 | H10 | H11 | 118.3° | 120.0° |
| C07 | C08 | C09 | H12 | 159.3° | 60.0° |
| C07 | C08 | C09 | H13 | 82.3° | 180.0° |
| O01 | C02 | C25 | C26 | 107.2° | 22.2° |
| O01 | C02 | C25 | N32 | 15.9° | 142.2° |
| O01 | C02 | N03 | H3 | 179.4° | 174.6° |
| O01 | C02 | C25 | H30 | 134.1° | 97.7° |
| N31 | C27 | C26 | C25 | 99.9° | 104.6° |
| N31 | C27 | C26 | H31 | 20.6° | 15.4° |
| N31 | C27 | C26 | H32 | 139.6° | 135.3° |
| N31 | C27 | C28 | H33 | 179.4° | 179.8° |
| C27 | C26 | C25 | C02 | 71.6° | 89.7° |
| C27 | C26 | C25 | H31 | 120.5° | 120.0° |
| C27 | C26 | C25 | H32 | 120.5° | 120.0° |
| C27 | C26 | C25 | N32 | 48.9° | 150.3° |
| C27 | C26 | C25 | H30 | 169.8° | 30.3° |
| C27 | C26 | H31 | H32 | 118.5° | 119.9° |
| C26 | C27 | C28 | H33 | 0.1° | 0.2° |
| C08 | C09 | C10 | H1 | 77.6° | 180.0° |
| C08 | C09 | C10 | H2 | 163.1° | 60.0° |
| C09 | C08 | C07 | H8 | 75.3° | 60.0° |
| C09 | C08 | C07 | H9 | 166.0° | 180.0° |
| C09 | C08 | H10 | H11 | 118.3° | 120.0° |
| C08 | C09 | H12 | H13 | 117.5° | 119.9° |
| C02 | C25 | C26 | N32 | 120.5° | 120.0° |
| C02 | C25 | C26 | H30 | 118.6° | 120.0° |
| C02 | C25 | N32 | H30 | 117.4° | 120.0° |
| C02 | C25 | N32 | C33 | 138.0° | 85.0° |
| C25 | C02 | N03 | H3 | 2.0° | 5.4° |
| C02 | C25 | C26 | H31 | 167.9° | 150.3° |
| C02 | C25 | C26 | H32 | 48.9° | 30.3° |
| C02 | C25 | N32 | H34 | 42.0° | 95.0° |
| C26 | C25 | N32 | H30 | 120.3° | 120.0° |
| C26 | C25 | N32 | C33 | 99.6° | 155.0° |
| C25 | C26 | H31 | H32 | 118.5° | 120.0° |
| C26 | C25 | N32 | H34 | 80.3° | 25.0° |
| C25 | N32 | C33 | H34 | 180.0° | 180.0° |
| C25 | N32 | C33 | O34 | 176.9° | 180.0° |
| C25 | N32 | C33 | O42 | 3.5° | 0.2° |
| N32 | C25 | C26 | H31 | 71.6° | 30.3° |
| N32 | C25 | C26 | H32 | 169.4° | 89.7° |
| N32 | C33 | O34 | O42 | 179.6° | 179.8° |
| N32 | C33 | O34 | C35 | 171.5° | 179.8° |
| C33 | N32 | C25 | H30 | 20.6° | 35.0° |
| C33 | O34 | C35 | C36 | 99.9° | 180.0° |
| O34 | C33 | N32 | H34 | 3.1° | 0.0° |
| C33 | O34 | C35 | H35 | 140.3° | 60.0° |
| C33 | O34 | C35 | H36 | 19.9° | 60.0° |
| O42 | C33 | O34 | C35 | 8.9° | 0.0° |
| O42 | C33 | N32 | H34 | 176.5° | 179.8° |
| O34 | C35 | C36 | H35 | 119.8° | 120.0° |
| O34 | C35 | C36 | H36 | 119.8° | 120.0° |
| O34 | C35 | C36 | C41 | 43.5° | 90.2° |
| O34 | C35 | C36 | C37 | 137.5° | 90.0° |
| O34 | C35 | H35 | H36 | 120.5° | 120.0° |
| C35 | C36 | C41 | C37 | 179.0° | 179.7° |
| C35 | C36 | C41 | C40 | 179.7° | 179.8° |
| C35 | C36 | C37 | C38 | 179.6° | 180.0° |
| C36 | C35 | H35 | H36 | 120.5° | 120.0° |
| C35 | C36 | C37 | H37 | 0.4° | 0.1° |
| C35 | C36 | C41 | H41 | 0.3° | 0.0° |
| C36 | C41 | C40 | H41 | 180.0° | 179.8° |
| C36 | C41 | C40 | C39 | 0.4° | 0.5° |
| C41 | C36 | C37 | C38 | 0.6° | 0.3° |
| C41 | C36 | C35 | H35 | 76.4° | 149.7° |
| C41 | C36 | C35 | H36 | 163.3° | 29.7° |
| C41 | C36 | C37 | H37 | 179.4° | 179.8° |
| C36 | C41 | C40 | H40 | 179.6° | 179.7° |
| C40 | C41 | C36 | C37 | 0.7° | 0.5° |
| C41 | C40 | C39 | H40 | 180.0° | 179.7° |
| C41 | C40 | C39 | C38 | 0.0° | 0.3° |
| C41 | C40 | C39 | H39 | 180.0° | 179.8° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.2° | 0.0° |
| C37 | C36 | C35 | H35 | 102.6° | 30.0° |
| C37 | C36 | C35 | H36 | 17.7° | 150.0° |
| C36 | C37 | C38 | H38 | 179.8° | 179.9° |
| C37 | C36 | C41 | H41 | 179.3° | 179.7° |
| C40 | C39 | C38 | C37 | 0.1° | 0.1° |
| C40 | C39 | C38 | H39 | 180.0° | 179.9° |
| C40 | C39 | C38 | H38 | 179.9° | 179.9° |
| C39 | C40 | C41 | H41 | 179.6° | 179.7° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | H39 | 179.9° | 179.9° |
| C39 | C38 | C37 | H37 | 179.8° | 180.0° |
| C38 | C39 | C40 | H40 | 180.0° | 179.9° |
| H1 | C10 | C09 | H12 | 43.2° | 60.0° |
| H1 | C10 | C09 | H13 | 161.5° | 60.0° |
| H1 | C10 | C11 | H14 | 54.6° | 59.9° |
| H1 | C10 | C11 | H15 | 173.5° | 60.1° |
| H2 | C10 | C09 | H12 | 76.1° | 180.0° |
| H2 | C10 | C09 | H13 | 42.3° | 60.0° |
| H2 | C10 | C11 | H14 | 64.6° | 180.0° |
| H2 | C10 | C11 | H15 | 54.3° | 60.0° |
| H3 | N03 | C04 | H4 | 117.6° | 145.6° |
| H4 | C04 | C05 | H5 | 174.8° | 175.7° |
| H4 | C04 | C05 | H6 | 66.6° | 64.2° |
| H5 | C05 | C06 | H7 | 53.6° | 65.6° |
| H6 | C05 | C06 | H7 | 172.2° | 174.4° |
| H7 | C06 | C07 | H8 | 172.2° | 180.0° |
| H7 | C06 | C07 | H9 | 53.6° | 60.0° |
| H7 | C06 | C11 | H14 | 58.4° | 179.9° |
| H7 | C06 | C11 | H15 | 177.3° | 60.0° |
| H8 | C07 | C08 | H10 | 45.2° | 60.1° |
| H8 | C07 | C08 | H11 | 164.1° | 179.9° |
| H9 | C07 | C08 | H10 | 73.4° | 60.0° |
| H9 | C07 | C08 | H11 | 45.5° | 60.0° |
| H10 | C08 | C09 | H12 | 80.1° | 60.0° |
| H10 | C08 | C09 | H13 | 38.3° | 60.0° |
| H11 | C08 | C09 | H12 | 38.8° | 180.0° |
| H11 | C08 | C09 | H13 | 157.2° | 60.0° |
| H16 | N13 | C14 | H17 | 171.4° | 163.8° |
| H17 | C14 | C15 | H18 | 176.3° | 172.7° |
| H17 | C14 | C15 | H19 | 57.2° | 67.3° |
| H17 | C14 | C22 | H27 | 178.4° | 65.5° |
| H17 | C14 | C22 | H28 | 61.9° | 174.5° |
| H18 | C15 | C16 | H20 | 85.1° | 170.3° |
| H18 | C15 | C16 | H21 | 33.9° | 69.7° |
| H19 | C15 | C16 | H20 | 155.7° | 50.3° |
| H19 | C15 | C16 | H21 | 85.3° | 170.4° |
| H22 | N18 | C19 | H23 | 151.7° | 103.3° |
| H22 | N18 | C19 | H24 | 32.5° | 136.7° |
| H23 | C19 | C20 | H25 | 71.8° | 7.4° |
| H23 | C19 | C20 | H26 | 47.7° | 112.6° |
| H24 | C19 | C20 | H25 | 47.4° | 112.7° |
| H24 | C19 | C20 | H26 | 166.9° | 127.3° |
| H27 | C22 | O23 | H29 | 59.9° | 60.0° |
| H28 | C22 | O23 | H29 | 59.8° | 60.1° |
| H30 | C25 | C26 | H31 | 49.3° | 89.8° |
| H30 | C25 | C26 | H32 | 69.7° | 150.3° |
| H30 | C25 | N32 | H34 | 159.4° | 145.0° |
| H37 | C37 | C38 | H38 | 0.2° | 0.0° |
| H38 | C38 | C39 | H39 | 0.1° | 0.1° |
| H39 | C39 | C40 | H40 | 0.0° | 0.1° |
| H40 | C40 | C41 | H41 | 0.4° | 0.1° |
