QDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C43 | C42 | doub | 1.36Å | 1.43Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.45Å | Aromatic |
| C42 | C41 | sing | 1.41Å | 1.45Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.56Å | |
| C44 | C35 | doub | 1.36Å | 1.43Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.58Å | |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | N30 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | C04 | sing | 1.53Å | 1.54Å | |
| C02 | O05 | sing | 1.45Å | 1.53Å | |
| C32 | C33 | sing | 1.39Å | 1.41Å | Aromatic |
| C41 | C40 | doub | 1.41Å | 1.41Å | Aromatic |
| C41 | C36 | sing | 1.42Å | 1.37Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.48Å | Aromatic |
| C35 | C34 | sing | 1.51Å | 1.58Å | |
| N30 | C29 | doub | 1.32Å | 1.35Å | Aromatic |
| C40 | C39 | sing | 1.36Å | 1.41Å | Aromatic |
| C36 | C37 | doub | 1.41Å | 1.40Å | Aromatic |
| O05 | C06 | sing | 1.35Å | 1.44Å | |
| C34 | C09 | sing | 1.53Å | 1.64Å | |
| C33 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | O07 | doub | 1.21Å | 1.25Å | |
| C06 | N08 | sing | 1.35Å | 1.50Å | |
| C09 | N08 | sing | 1.46Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.61Å | |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | C38 | doub | 1.39Å | 1.37Å | Aromatic |
| C37 | C38 | sing | 1.36Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.51Å | 1.53Å | |
| C10 | S11 | sing | 1.81Å | 2.01Å | |
| C27 | N26 | sing | 1.46Å | 1.47Å | |
| O25 | C24 | doub | 1.21Å | 1.22Å | |
| N26 | C24 | sing | 1.35Å | 1.40Å | |
| C24 | C12 | sing | 1.51Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.62Å | |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| S11 | C12 | sing | 1.81Å | 2.07Å | |
| C23 | C22 | doub | 1.39Å | 1.45Å | Aromatic |
| C23 | C14 | sing | 1.36Å | 1.43Å | Aromatic |
| C22 | C21 | sing | 1.36Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.52Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.46Å | Aromatic |
| C15 | C20 | sing | 1.42Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.45Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.46Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å | |
| C32 | H26 | sing | 1.08Å | 1.08Å | |
| C33 | H27 | sing | 1.08Å | 1.08Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.08Å | 1.08Å | |
| C38 | H31 | sing | 1.08Å | 1.08Å | |
| C39 | H32 | sing | 1.08Å | 1.08Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| C42 | H34 | sing | 1.08Å | 1.08Å | |
| C43 | H35 | sing | 1.08Å | 1.08Å | |
| C44 | H36 | sing | 1.08Å | 1.08Å | |
| N08 | H37 | sing | 0.97Å | 1.00Å | |
| N26 | H38 | sing | 0.97Å | 1.00Å | |
| C10 | H39 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C43 | C44 | 121.1° | 121.0° |
| C43 | C42 | C41 | 117.1° | 119.6° |
| C43 | C42 | H34 | 121.5° | 120.2° |
| C42 | C43 | H35 | 119.5° | 119.5° |
| C43 | C44 | C35 | 122.1° | 121.0° |
| C44 | C43 | H35 | 119.4° | 119.6° |
| C43 | C44 | H36 | 118.9° | 119.5° |
| C42 | C41 | C40 | 117.5° | 121.3° |
| C42 | C41 | C36 | 121.6° | 119.3° |
| C41 | C42 | H34 | 121.5° | 120.2° |
| C01 | C02 | C03 | 108.3° | 109.5° |
| C01 | C02 | C04 | 109.9° | 109.5° |
| C01 | C02 | O05 | 110.6° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C44 | C35 | C36 | 114.8° | 119.7° |
| C44 | C35 | C34 | 121.5° | 120.2° |
| C35 | C44 | H36 | 119.0° | 119.4° |
| C03 | C02 | C04 | 106.2° | 109.5° |
| C03 | C02 | O05 | 111.2° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.4° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C32 | C31 | N30 | 121.1° | 120.7° |
| C31 | C32 | C33 | 118.2° | 119.2° |
| C32 | C31 | H25 | 119.4° | 119.6° |
| C31 | C32 | H26 | 120.9° | 120.4° |
| C31 | N30 | C29 | 120.1° | 121.8° |
| N30 | C31 | H25 | 119.4° | 119.6° |
| C04 | C02 | O05 | 110.6° | 109.5° |
| C02 | C04 | H7 | 109.5° | 109.5° |
| C02 | C04 | H8 | 109.5° | 109.4° |
| C02 | C04 | H9 | 109.5° | 109.5° |
| C02 | O05 | C06 | 123.7° | 117.0° |
| C32 | C33 | C28 | 121.0° | 118.4° |
| C33 | C32 | H26 | 120.9° | 120.4° |
| C32 | C33 | H27 | 119.5° | 120.8° |
| C40 | C41 | C36 | 120.8° | 119.4° |
| C41 | C40 | C39 | 119.9° | 119.6° |
| C41 | C40 | H33 | 120.0° | 120.2° |
| C41 | C36 | C35 | 123.3° | 119.4° |
| C41 | C36 | C37 | 118.0° | 119.3° |
| C36 | C35 | C34 | 123.7° | 120.2° |
| C35 | C36 | C37 | 118.7° | 121.3° |
| C35 | C34 | C09 | 121.4° | 109.5° |
| C35 | C34 | H28 | 106.4° | 109.5° |
| C35 | C34 | H29 | 106.4° | 109.5° |
| N30 | C29 | C28 | 123.1° | 120.7° |
| N30 | C29 | H24 | 118.5° | 119.6° |
| C40 | C39 | C38 | 120.3° | 121.0° |
| C40 | C39 | H32 | 119.9° | 119.5° |
| C39 | C40 | H33 | 120.1° | 120.2° |
| C36 | C37 | C38 | 122.7° | 119.7° |
| C36 | C37 | H30 | 118.6° | 120.2° |
| O05 | C06 | O07 | 116.7° | 120.0° |
| O05 | C06 | N08 | 126.4° | 120.0° |
| C34 | C09 | N08 | 114.2° | 109.5° |
| C34 | C09 | C10 | 113.0° | 109.4° |
| C34 | C09 | H10 | 106.2° | 109.5° |
| C09 | C34 | H28 | 106.4° | 109.4° |
| C09 | C34 | H29 | 106.4° | 109.4° |
| C33 | C28 | C29 | 116.5° | 119.1° |
| C33 | C28 | C27 | 122.4° | 120.4° |
| C28 | C33 | H27 | 119.5° | 120.7° |
| O07 | C06 | N08 | 116.8° | 120.0° |
| C06 | N08 | C09 | 127.6° | 120.0° |
| C06 | N08 | H37 | 116.2° | 120.0° |
| N08 | C09 | C10 | 108.8° | 109.5° |
| N08 | C09 | H10 | 107.6° | 109.5° |
| C09 | N08 | H37 | 116.2° | 120.0° |
| C09 | C10 | S11 | 118.6° | 109.4° |
| C10 | C09 | H10 | 106.6° | 109.5° |
| C09 | C10 | H11 | 107.1° | 109.5° |
| C09 | C10 | H39 | 107.1° | 109.5° |
| C29 | C28 | C27 | 121.0° | 120.4° |
| C28 | C29 | H24 | 118.5° | 119.6° |
| C39 | C38 | C37 | 118.3° | 121.0° |
| C39 | C38 | H31 | 120.8° | 119.5° |
| C38 | C39 | H32 | 119.9° | 119.5° |
| C38 | C37 | H30 | 118.7° | 120.1° |
| C37 | C38 | H31 | 120.8° | 119.5° |
| C28 | C27 | N26 | 116.4° | 109.5° |
| C28 | C27 | H22 | 107.7° | 109.5° |
| C28 | C27 | H23 | 107.7° | 109.5° |
| C10 | S11 | C12 | 128.6° | 103.0° |
| S11 | C10 | H11 | 107.1° | 109.5° |
| S11 | C10 | H39 | 107.1° | 109.5° |
| C27 | N26 | C24 | 119.0° | 120.0° |
| N26 | C27 | H22 | 107.7° | 109.5° |
| N26 | C27 | H23 | 107.7° | 109.5° |
| C27 | N26 | H38 | 120.5° | 120.0° |
| O25 | C24 | N26 | 112.1° | 120.0° |
| O25 | C24 | C12 | 118.1° | 120.0° |
| N26 | C24 | C12 | 129.7° | 120.0° |
| C24 | N26 | H38 | 120.5° | 120.0° |
| C24 | C12 | C13 | 118.1° | 109.5° |
| C24 | C12 | S11 | 111.7° | 109.5° |
| C24 | C12 | H12 | 103.8° | 109.5° |
| C12 | C13 | C14 | 119.4° | 109.5° |
| C13 | C12 | S11 | 116.5° | 109.5° |
| C13 | C12 | H12 | 103.3° | 109.4° |
| C12 | C13 | H13 | 106.9° | 109.4° |
| C12 | C13 | H14 | 106.9° | 109.4° |
| C13 | C14 | C23 | 116.0° | 120.2° |
| C13 | C14 | C15 | 128.7° | 120.2° |
| C14 | C13 | H13 | 107.0° | 109.5° |
| C14 | C13 | H14 | 106.9° | 109.5° |
| S11 | C12 | H12 | 100.3° | 109.5° |
| C22 | C23 | C14 | 123.4° | 121.0° |
| C23 | C22 | C21 | 120.2° | 121.0° |
| C23 | C22 | H20 | 119.9° | 119.5° |
| C22 | C23 | H21 | 118.3° | 119.5° |
| C23 | C14 | C15 | 115.3° | 119.6° |
| C14 | C23 | H21 | 118.3° | 119.5° |
| C22 | C21 | C20 | 118.5° | 119.6° |
| C22 | C21 | H19 | 120.7° | 120.1° |
| C21 | C22 | H20 | 119.9° | 119.5° |
| C14 | C15 | C20 | 120.8° | 119.4° |
| C14 | C15 | C16 | 121.8° | 121.3° |
| C21 | C20 | C15 | 121.9° | 119.4° |
| C21 | C20 | C19 | 116.1° | 121.3° |
| C20 | C21 | H19 | 120.8° | 120.2° |
| C20 | C15 | C16 | 117.4° | 119.3° |
| C15 | C20 | C19 | 122.0° | 119.4° |
| C15 | C16 | C17 | 121.0° | 119.7° |
| C15 | C16 | H15 | 119.5° | 120.1° |
| C20 | C19 | C18 | 119.2° | 119.6° |
| C20 | C19 | H18 | 120.4° | 120.2° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C17 | C16 | H15 | 119.5° | 120.2° |
| C16 | C17 | H16 | 119.6° | 119.5° |
| C19 | C18 | C17 | 119.6° | 121.0° |
| C19 | C18 | H17 | 120.2° | 119.5° |
| C18 | C19 | H18 | 120.4° | 120.2° |
| C18 | C17 | H16 | 119.6° | 119.5° |
| C17 | C18 | H17 | 120.2° | 119.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C03 | H5 | 109.5° | 109.4° |
| H4 | C03 | H6 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H11 | C10 | H39 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H28 | C34 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C43 | C44 | H35 | 180.0° | 179.8° |
| C43 | C42 | C41 | H34 | 180.0° | 180.0° |
| C42 | C43 | C44 | C35 | 0.7° | 0.4° |
| C43 | C42 | C41 | C40 | 179.7° | 179.9° |
| C43 | C42 | C41 | C36 | 0.6° | 0.0° |
| C42 | C43 | C44 | H36 | 179.3° | 180.0° |
| C44 | C43 | C42 | C41 | 0.0° | 0.2° |
| C43 | C44 | C35 | H36 | 180.0° | 179.6° |
| C43 | C44 | C35 | C36 | 0.7° | 0.5° |
| C43 | C44 | C35 | C34 | 179.4° | 179.8° |
| C44 | C43 | C42 | H34 | 179.9° | 179.8° |
| C42 | C41 | C40 | C36 | 179.1° | 180.0° |
| C42 | C41 | C36 | C35 | 0.6° | 0.0° |
| C42 | C41 | C40 | C39 | 179.5° | 180.0° |
| C42 | C41 | C36 | C37 | 179.4° | 180.0° |
| C42 | C41 | C40 | H33 | 0.6° | 0.1° |
| C41 | C42 | C43 | H35 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 117.9° | 120.0° |
| C01 | C02 | C03 | O05 | 121.7° | 120.0° |
| C01 | C02 | C04 | O05 | 122.3° | 120.0° |
| C01 | C02 | O05 | C06 | 54.5° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 180.0° | 60.0° |
| C01 | C02 | C03 | H5 | 60.0° | 180.0° |
| C01 | C02 | C03 | H6 | 60.0° | 60.0° |
| C01 | C02 | C04 | H7 | 180.0° | 60.0° |
| C01 | C02 | C04 | H8 | 60.0° | 180.0° |
| C01 | C02 | C04 | H9 | 60.0° | 60.0° |
| C44 | C35 | C36 | C41 | 0.1° | 0.3° |
| C44 | C35 | C36 | C34 | 178.6° | 179.7° |
| C44 | C35 | C36 | C37 | 179.9° | 179.7° |
| C44 | C35 | C34 | C09 | 107.6° | 98.2° |
| C44 | C35 | C34 | H28 | 14.1° | 141.8° |
| C44 | C35 | C34 | H29 | 130.8° | 21.7° |
| C35 | C44 | C43 | H35 | 179.3° | 179.8° |
| C03 | C02 | C04 | O05 | 120.8° | 120.0° |
| C03 | C02 | O05 | C06 | 174.9° | 60.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C03 | C02 | C04 | H7 | 63.1° | 180.0° |
| C03 | C02 | C04 | H8 | 56.8° | 60.0° |
| C03 | C02 | C04 | H9 | 176.9° | 60.0° |
| C32 | C31 | N30 | H25 | 180.0° | 179.8° |
| C31 | C32 | C33 | H26 | 180.0° | 179.7° |
| C32 | C31 | N30 | C29 | 0.7° | 0.2° |
| C31 | C32 | C33 | C28 | 1.5° | 0.0° |
| C31 | C32 | C33 | H27 | 178.6° | 179.9° |
| N30 | C31 | C32 | C33 | 0.3° | 0.3° |
| C31 | N30 | C29 | C28 | 0.7° | 0.0° |
| C31 | N30 | C29 | H24 | 179.3° | 180.0° |
| N30 | C31 | C32 | H26 | 179.7° | 180.0° |
| C04 | C02 | O05 | C06 | 67.4° | 180.0° |
| C04 | C02 | C01 | H1 | 64.5° | 60.0° |
| C04 | C02 | C01 | H2 | 55.5° | 180.0° |
| C04 | C02 | C01 | H3 | 175.5° | 60.0° |
| C04 | C02 | C03 | H4 | 62.1° | 60.0° |
| C04 | C02 | C03 | H5 | 177.9° | 60.0° |
| C04 | C02 | C03 | H6 | 57.9° | 180.0° |
| C02 | C04 | H7 | H8 | 120.0° | 120.0° |
| C02 | C04 | H7 | H9 | 120.0° | 120.0° |
| C02 | C04 | H8 | H9 | 120.0° | 120.0° |
| C02 | O05 | C06 | O07 | 35.7° | 0.0° |
| C02 | O05 | C06 | N08 | 143.8° | 180.0° |
| O05 | C02 | C01 | H1 | 57.9° | 180.0° |
| O05 | C02 | C01 | H2 | 177.9° | 60.0° |
| O05 | C02 | C01 | H3 | 62.1° | 60.0° |
| O05 | C02 | C03 | H4 | 58.3° | 180.0° |
| O05 | C02 | C03 | H5 | 61.7° | 60.1° |
| O05 | C02 | C03 | H6 | 178.3° | 60.0° |
| O05 | C02 | C04 | H7 | 57.7° | 60.0° |
| O05 | C02 | C04 | H8 | 177.7° | 60.0° |
| O05 | C02 | C04 | H9 | 62.3° | 180.0° |
| C32 | C33 | C28 | H27 | 180.0° | 179.9° |
| C32 | C33 | C28 | C29 | 1.5° | 0.2° |
| C32 | C33 | C28 | C27 | 178.7° | 179.9° |
| C33 | C32 | C31 | H25 | 179.6° | 180.0° |
| C40 | C41 | C36 | C35 | 179.6° | 180.0° |
| C41 | C40 | C39 | H33 | 180.0° | 180.0° |
| C40 | C41 | C36 | C37 | 0.4° | 0.0° |
| C41 | C40 | C39 | C38 | 0.1° | 0.0° |
| C41 | C40 | C39 | H32 | 179.9° | 179.9° |
| C40 | C41 | C42 | H34 | 0.3° | 0.0° |
| C41 | C36 | C35 | C37 | 180.0° | 180.0° |
| C41 | C36 | C35 | C34 | 178.7° | 180.0° |
| C36 | C41 | C40 | C39 | 0.4° | 0.0° |
| C41 | C36 | C37 | C38 | 0.2° | 0.0° |
| C41 | C36 | C37 | H30 | 179.9° | 180.0° |
| C36 | C41 | C40 | H33 | 179.6° | 180.0° |
| C36 | C41 | C42 | H34 | 179.4° | 180.0° |
| C36 | C35 | C34 | C09 | 73.9° | 82.1° |
| C35 | C36 | C37 | C38 | 179.8° | 180.0° |
| C36 | C35 | C34 | H28 | 164.4° | 37.9° |
| C36 | C35 | C34 | H29 | 47.7° | 158.0° |
| C35 | C36 | C37 | H30 | 0.2° | 0.0° |
| C36 | C35 | C44 | H36 | 179.3° | 179.9° |
| C34 | C35 | C36 | C37 | 1.3° | 0.1° |
| C35 | C34 | C09 | H28 | 121.7° | 120.0° |
| C35 | C34 | C09 | H29 | 121.7° | 120.0° |
| C35 | C34 | C09 | N08 | 157.3° | 64.5° |
| C35 | C34 | C09 | C10 | 77.6° | 175.5° |
| C35 | C34 | C09 | H10 | 38.9° | 55.5° |
| C35 | C34 | H28 | H29 | 114.7° | 120.1° |
| C34 | C35 | C44 | H36 | 0.6° | 0.2° |
| N30 | C29 | C28 | C33 | 0.4° | 0.2° |
| N30 | C29 | C28 | H24 | 180.0° | 180.0° |
| N30 | C29 | C28 | C27 | 177.7° | 180.0° |
| C29 | N30 | C31 | H25 | 179.3° | 180.0° |
| C40 | C39 | C38 | H32 | 180.0° | 179.9° |
| C40 | C39 | C38 | C37 | 0.1° | 0.0° |
| C40 | C39 | C38 | H31 | 179.9° | 179.9° |
| C36 | C37 | C38 | C39 | 0.1° | 0.0° |
| C36 | C37 | C38 | H30 | 180.0° | 180.0° |
| C36 | C37 | C38 | H31 | 179.9° | 180.0° |
| O05 | C06 | O07 | N08 | 179.6° | 180.0° |
| O05 | C06 | N08 | C09 | 14.3° | 180.0° |
| O05 | C06 | N08 | H37 | 165.7° | 0.0° |
| C34 | C09 | N08 | C06 | 129.9° | 60.0° |
| C34 | C09 | N08 | C10 | 127.3° | 120.0° |
| C34 | C09 | N08 | H10 | 117.7° | 120.0° |
| C34 | C09 | C10 | H10 | 116.3° | 120.0° |
| C34 | C09 | C10 | S11 | 45.2° | 175.1° |
| C34 | C09 | C10 | H11 | 76.1° | 64.9° |
| C09 | C34 | H28 | H29 | 114.6° | 119.9° |
| C34 | C09 | N08 | H37 | 50.0° | 120.0° |
| C34 | C09 | C10 | H39 | 166.5° | 55.1° |
| C33 | C28 | C29 | C27 | 177.3° | 179.7° |
| C33 | C28 | C27 | N26 | 14.8° | 90.3° |
| C33 | C28 | C27 | H22 | 106.2° | 29.7° |
| C33 | C28 | C27 | H23 | 135.8° | 149.7° |
| C33 | C28 | C29 | H24 | 179.6° | 179.7° |
| C28 | C33 | C32 | H26 | 178.6° | 179.8° |
| O07 | C06 | N08 | C09 | 165.2° | 0.1° |
| O07 | C06 | N08 | H37 | 14.8° | 180.0° |
| C06 | N08 | C09 | H37 | 180.0° | 179.9° |
| C06 | N08 | C09 | C10 | 102.8° | 59.9° |
| C06 | N08 | C09 | H10 | 12.3° | 180.0° |
| N08 | C09 | C10 | H10 | 115.8° | 120.1° |
| N08 | C09 | C10 | S11 | 82.8° | 64.9° |
| N08 | C09 | C10 | H11 | 155.9° | 55.1° |
| N08 | C09 | C34 | H28 | 35.7° | 175.5° |
| N08 | C09 | C34 | H29 | 81.0° | 55.5° |
| N08 | C09 | C10 | H39 | 38.5° | 175.1° |
| C09 | C10 | S11 | H11 | 121.3° | 119.9° |
| C09 | C10 | S11 | H39 | 121.3° | 120.0° |
| C09 | C10 | S11 | C12 | 1.6° | 174.8° |
| C09 | C10 | H11 | H39 | 115.9° | 120.0° |
| C10 | C09 | C34 | H28 | 160.7° | 55.5° |
| C10 | C09 | C34 | H29 | 44.0° | 64.5° |
| C10 | C09 | N08 | H37 | 77.2° | 120.0° |
| C29 | C28 | C27 | N26 | 168.0° | 90.0° |
| C29 | C28 | C27 | H22 | 71.0° | 150.0° |
| C29 | C28 | C27 | H23 | 47.0° | 30.0° |
| C29 | C28 | C33 | H27 | 178.6° | 179.7° |
| C39 | C38 | C37 | H31 | 180.0° | 179.9° |
| C39 | C38 | C37 | H30 | 179.9° | 180.0° |
| C38 | C39 | C40 | H33 | 179.9° | 179.9° |
| C37 | C38 | C39 | H32 | 179.9° | 179.9° |
| C28 | C27 | N26 | H22 | 121.0° | 120.0° |
| C28 | C27 | N26 | H23 | 121.0° | 120.0° |
| C28 | C27 | N26 | C24 | 83.8° | 180.0° |
| C28 | C27 | H22 | H23 | 116.8° | 120.0° |
| C27 | C28 | C29 | H24 | 2.3° | 0.0° |
| C27 | C28 | C33 | H27 | 1.3° | 0.0° |
| C28 | C27 | N26 | H38 | 96.2° | 0.0° |
| C10 | S11 | C12 | C24 | 98.5° | 67.6° |
| C10 | S11 | C12 | C13 | 41.4° | 172.4° |
| S11 | C10 | C09 | H10 | 161.5° | 55.2° |
| S11 | C10 | H11 | H39 | 115.9° | 120.1° |
| C10 | S11 | C12 | H12 | 152.0° | 52.4° |
| C27 | N26 | C24 | O25 | 1.7° | 0.0° |
| C27 | N26 | C24 | H38 | 180.0° | 180.0° |
| C27 | N26 | C24 | C12 | 177.8° | 180.0° |
| N26 | C27 | H22 | H23 | 116.9° | 120.0° |
| O25 | C24 | N26 | C12 | 176.1° | 179.9° |
| O25 | C24 | C12 | C13 | 148.8° | 100.0° |
| O25 | C24 | C12 | S11 | 9.6° | 20.0° |
| O25 | C24 | C12 | H12 | 97.7° | 140.0° |
| O25 | C24 | N26 | H38 | 178.3° | 180.0° |
| N26 | C24 | C12 | C13 | 35.3° | 80.0° |
| N26 | C24 | C12 | S11 | 174.5° | 160.0° |
| N26 | C24 | C12 | H12 | 78.2° | 39.9° |
| C24 | N26 | C27 | H22 | 155.3° | 60.0° |
| C24 | N26 | C27 | H23 | 37.3° | 60.0° |
| C24 | C12 | C13 | S11 | 137.3° | 120.0° |
| C24 | C12 | C13 | H12 | 113.8° | 120.0° |
| C24 | C12 | C13 | C14 | 160.1° | 174.5° |
| C24 | C12 | S11 | H12 | 109.5° | 120.0° |
| C24 | C12 | C13 | H13 | 78.5° | 65.5° |
| C24 | C12 | C13 | H14 | 38.7° | 54.4° |
| C12 | C24 | N26 | H38 | 2.2° | 0.0° |
| C12 | C13 | C14 | H13 | 121.4° | 120.0° |
| C12 | C13 | C14 | H14 | 121.4° | 120.0° |
| C13 | C12 | S11 | H12 | 110.7° | 120.0° |
| C12 | C13 | C14 | C23 | 162.3° | 89.2° |
| C12 | C13 | C14 | C15 | 16.2° | 91.1° |
| C12 | C13 | H13 | H14 | 115.5° | 119.9° |
| C14 | C13 | C12 | S11 | 62.7° | 65.5° |
| C13 | C14 | C23 | C22 | 178.8° | 179.8° |
| C13 | C14 | C23 | C15 | 178.7° | 179.7° |
| C13 | C14 | C15 | C20 | 178.6° | 180.0° |
| C13 | C14 | C15 | C16 | 1.5° | 0.0° |
| C14 | C13 | C12 | H12 | 46.2° | 54.5° |
| C14 | C13 | H13 | H14 | 115.5° | 120.1° |
| C13 | C14 | C23 | H21 | 1.2° | 0.3° |
| C12 | S11 | C10 | H11 | 122.9° | 65.2° |
| S11 | C12 | C13 | H13 | 58.8° | 54.5° |
| S11 | C12 | C13 | H14 | 175.9° | 174.5° |
| C12 | S11 | C10 | H39 | 119.7° | 54.9° |
| C22 | C23 | C14 | H21 | 180.0° | 179.6° |
| C23 | C22 | C21 | H20 | 180.0° | 179.8° |
| C22 | C23 | C14 | C15 | 0.2° | 0.5° |
| C23 | C22 | C21 | C20 | 0.1° | 0.2° |
| C23 | C22 | C21 | H19 | 179.9° | 179.8° |
| C14 | C23 | C22 | C21 | 0.0° | 0.5° |
| C23 | C14 | C15 | C20 | 0.1° | 0.3° |
| C23 | C14 | C15 | C16 | 180.0° | 179.7° |
| C23 | C14 | C13 | H13 | 40.8° | 150.9° |
| C23 | C14 | C13 | H14 | 76.4° | 30.8° |
| C14 | C23 | C22 | H20 | 179.9° | 179.8° |
| C22 | C21 | C20 | H19 | 180.0° | 180.0° |
| C22 | C21 | C20 | C15 | 0.1° | 0.0° |
| C22 | C21 | C20 | C19 | 179.5° | 180.0° |
| C21 | C22 | C23 | H21 | 180.0° | 180.0° |
| C14 | C15 | C20 | C21 | 0.0° | 0.0° |
| C14 | C15 | C20 | C16 | 179.9° | 180.0° |
| C14 | C15 | C20 | C19 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 137.6° | 28.8° |
| C15 | C14 | C13 | H14 | 105.2° | 148.9° |
| C14 | C15 | C16 | H15 | 0.2° | 0.0° |
| C15 | C14 | C23 | H21 | 179.8° | 180.0° |
| C21 | C20 | C15 | C19 | 179.6° | 180.0° |
| C21 | C20 | C15 | C16 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 179.9° | 180.0° |
| C21 | C20 | C19 | H18 | 0.1° | 0.1° |
| C20 | C21 | C22 | H20 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C16 | H15 | 179.9° | 180.0° |
| C15 | C20 | C19 | H18 | 179.5° | 179.9° |
| C15 | C20 | C21 | H19 | 179.9° | 180.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H16 | 179.2° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | H17 | 179.8° | 180.0° |
| C19 | C20 | C21 | H19 | 0.5° | 0.1° |
| C16 | C17 | C18 | C19 | 0.8° | 0.1° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 179.1° | 180.0° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | H16 | 179.2° | 180.0° |
| C18 | C17 | C16 | H15 | 179.2° | 180.0° |
| C17 | C18 | C19 | H18 | 179.8° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C09 | C10 | H11 | 40.2° | 175.1° |
| H10 | C09 | C34 | H28 | 82.8° | 64.5° |
| H10 | C09 | C34 | H29 | 160.5° | 175.5° |
| H10 | C09 | N08 | H37 | 167.7° | 0.0° |
| H10 | C09 | C10 | H39 | 77.3° | 64.8° |
| H12 | C12 | C13 | H13 | 167.7° | 174.5° |
| H12 | C12 | C13 | H14 | 75.2° | 65.5° |
| H15 | C16 | C17 | H16 | 0.8° | 0.0° |
| H16 | C17 | C18 | H17 | 0.8° | 0.0° |
| H17 | C18 | C19 | H18 | 0.2° | 0.1° |
| H19 | C21 | C22 | H20 | 0.1° | 0.0° |
| H20 | C22 | C23 | H21 | 0.1° | 0.2° |
| H22 | C27 | N26 | H38 | 24.7° | 120.0° |
| H23 | C27 | N26 | H38 | 142.8° | 120.1° |
| H25 | C31 | C32 | H26 | 0.3° | 0.2° |
| H26 | C32 | C33 | H27 | 1.4° | 0.3° |
| H30 | C37 | C38 | H31 | 0.1° | 0.1° |
| H31 | C38 | C39 | H32 | 0.1° | 0.0° |
| H32 | C39 | C40 | H33 | 0.1° | 0.0° |
| H34 | C42 | C43 | H35 | 0.0° | 0.0° |
| H35 | C43 | C44 | H36 | 0.7° | 0.2° |
