QDP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C04 | C02 | sing | 1.53Å | 1.55Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | O05 | sing | 1.45Å | 1.45Å | |
| C21 | C22 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
| C44 | C45 | doub | 1.39Å | 1.42Å | Aromatic |
| C44 | C43 | sing | 1.36Å | 1.35Å | Aromatic |
| C45 | C36 | sing | 1.36Å | 1.38Å | Aromatic |
| O05 | C06 | sing | 1.35Å | 1.42Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C23 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.46Å | |
| C43 | C42 | doub | 1.40Å | 1.42Å | Aromatic |
| C35 | C36 | sing | 1.51Å | 1.54Å | |
| C35 | C09 | sing | 1.53Å | 1.63Å | |
| C36 | C37 | doub | 1.40Å | 1.46Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C06 | N08 | sing | 1.35Å | 1.43Å | |
| C06 | O07 | doub | 1.21Å | 1.23Å | |
| C09 | N08 | sing | 1.47Å | 1.48Å | |
| C09 | C10 | sing | 1.53Å | 1.57Å | |
| C42 | C37 | sing | 1.42Å | 1.43Å | Aromatic |
| C42 | C41 | sing | 1.41Å | 1.42Å | Aromatic |
| C31 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C38 | sing | 1.40Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | S11 | sing | 1.81Å | 1.91Å | |
| C12 | C24 | sing | 1.51Å | 1.54Å | |
| S11 | C10 | sing | 1.81Å | 1.89Å | |
| C32 | N33 | doub | 1.32Å | 1.34Å | Aromatic |
| C41 | C40 | doub | 1.36Å | 1.35Å | Aromatic |
| N26 | C24 | sing | 1.35Å | 1.41Å | |
| N26 | C27 | doub | 1.30Å | 1.48Å | |
| C38 | C39 | doub | 1.36Å | 1.36Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.49Å | |
| C29 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | O25 | doub | 1.21Å | 1.21Å | |
| C28 | C27 | sing | 1.51Å | 1.54Å | |
| N33 | C34 | sing | 1.32Å | 1.34Å | Aromatic |
| C40 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H27 | sing | 1.08Å | 1.08Å | |
| C32 | H28 | sing | 1.08Å | 1.08Å | |
| C34 | H29 | sing | 1.08Å | 1.08Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.08Å | 1.08Å | |
| C39 | H33 | sing | 1.08Å | 1.08Å | |
| C40 | H34 | sing | 1.08Å | 1.08Å | |
| C41 | H35 | sing | 1.08Å | 1.08Å | |
| C43 | H36 | sing | 1.08Å | 1.08Å | |
| C44 | H37 | sing | 1.08Å | 1.08Å | |
| C45 | H38 | sing | 1.08Å | 1.08Å | |
| N08 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 118.2° | 121.0° |
| C18 | C19 | C20 | 121.6° | 119.7° |
| C19 | C18 | H18 | 120.9° | 119.5° |
| C18 | C19 | H19 | 119.2° | 120.1° |
| C18 | C17 | C16 | 121.0° | 121.0° |
| C18 | C17 | H17 | 119.5° | 119.5° |
| C17 | C18 | H18 | 120.9° | 119.5° |
| C19 | C20 | C21 | 120.6° | 121.3° |
| C19 | C20 | C15 | 120.6° | 119.3° |
| C20 | C19 | H19 | 119.2° | 120.2° |
| C17 | C16 | C15 | 122.8° | 119.6° |
| C17 | C16 | H16 | 118.6° | 120.2° |
| C16 | C17 | H17 | 119.5° | 119.5° |
| C04 | C02 | C01 | 109.6° | 109.5° |
| C04 | C02 | C03 | 106.7° | 109.4° |
| C04 | C02 | O05 | 108.7° | 109.5° |
| C02 | C04 | H8 | 109.5° | 109.5° |
| C02 | C04 | H9 | 109.5° | 109.5° |
| C02 | C04 | H10 | 109.5° | 109.5° |
| C01 | C02 | C03 | 110.9° | 109.5° |
| C01 | C02 | O05 | 107.3° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C16 | C15 | C20 | 115.7° | 119.4° |
| C16 | C15 | C14 | 124.9° | 121.3° |
| C15 | C16 | H16 | 118.6° | 120.2° |
| C21 | C20 | C15 | 118.8° | 119.4° |
| C20 | C21 | C22 | 120.3° | 119.7° |
| C20 | C21 | H20 | 119.8° | 120.2° |
| C20 | C15 | C14 | 119.4° | 119.4° |
| C03 | C02 | O05 | 113.7° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.4° |
| C02 | O05 | C06 | 121.2° | 117.0° |
| C21 | C22 | C23 | 120.3° | 120.9° |
| C22 | C21 | H20 | 119.8° | 120.1° |
| C21 | C22 | H21 | 119.8° | 119.5° |
| C15 | C14 | C23 | 119.8° | 119.6° |
| C15 | C14 | C13 | 120.5° | 120.2° |
| C45 | C44 | C43 | 121.1° | 121.0° |
| C44 | C45 | C36 | 122.1° | 121.0° |
| C45 | C44 | H37 | 119.4° | 119.5° |
| C44 | C45 | H38 | 118.9° | 119.5° |
| C44 | C43 | C42 | 120.1° | 119.6° |
| C44 | C43 | H36 | 120.0° | 120.2° |
| C43 | C44 | H37 | 119.5° | 119.5° |
| C45 | C36 | C35 | 118.2° | 120.1° |
| C45 | C36 | C37 | 117.2° | 119.7° |
| C36 | C45 | H38 | 119.0° | 119.5° |
| O05 | C06 | N08 | 117.0° | 120.0° |
| O05 | C06 | O07 | 118.9° | 120.0° |
| C22 | C23 | C14 | 121.3° | 121.0° |
| C23 | C22 | H21 | 119.9° | 119.6° |
| C22 | C23 | H22 | 119.3° | 119.5° |
| C23 | C14 | C13 | 119.6° | 120.2° |
| C14 | C23 | H22 | 119.3° | 119.5° |
| C14 | C13 | C12 | 121.5° | 109.4° |
| C14 | C13 | H14 | 106.4° | 109.5° |
| C14 | C13 | H15 | 106.4° | 109.5° |
| C43 | C42 | C37 | 119.5° | 119.4° |
| C43 | C42 | C41 | 119.8° | 121.3° |
| C42 | C43 | H36 | 120.0° | 120.2° |
| C36 | C35 | C09 | 122.6° | 109.5° |
| C35 | C36 | C37 | 124.6° | 120.2° |
| C36 | C35 | H30 | 106.1° | 109.4° |
| C36 | C35 | H31 | 106.1° | 109.5° |
| C35 | C09 | N08 | 111.5° | 109.5° |
| C35 | C09 | C10 | 116.6° | 109.5° |
| C35 | C09 | H11 | 104.7° | 109.5° |
| C09 | C35 | H30 | 106.1° | 109.5° |
| C09 | C35 | H31 | 106.1° | 109.5° |
| C36 | C37 | C42 | 120.0° | 119.3° |
| C36 | C37 | C38 | 125.3° | 121.3° |
| C13 | C12 | S11 | 105.4° | 109.5° |
| C13 | C12 | C24 | 113.2° | 109.4° |
| C13 | C12 | H1 | 109.1° | 109.4° |
| C12 | C13 | H14 | 106.4° | 109.4° |
| C12 | C13 | H15 | 106.4° | 109.5° |
| N08 | C06 | O07 | 124.2° | 120.0° |
| C06 | N08 | C09 | 126.4° | 120.0° |
| C06 | N08 | H39 | 116.8° | 120.0° |
| N08 | C09 | C10 | 111.3° | 109.4° |
| N08 | C09 | H11 | 106.3° | 109.5° |
| C09 | N08 | H39 | 116.8° | 120.0° |
| C09 | C10 | S11 | 115.3° | 109.5° |
| C10 | C09 | H11 | 105.4° | 109.5° |
| C09 | C10 | H12 | 108.0° | 109.5° |
| C09 | C10 | H13 | 108.0° | 109.5° |
| C37 | C42 | C41 | 120.8° | 119.3° |
| C42 | C37 | C38 | 114.7° | 119.4° |
| C42 | C41 | C40 | 121.0° | 119.7° |
| C42 | C41 | H35 | 119.5° | 120.2° |
| C30 | C31 | C32 | 117.3° | 119.2° |
| C31 | C30 | C29 | 122.6° | 118.4° |
| C31 | C30 | H26 | 118.7° | 120.8° |
| C30 | C31 | H27 | 121.4° | 120.4° |
| C31 | C32 | N33 | 121.3° | 120.7° |
| C32 | C31 | H27 | 121.4° | 120.4° |
| C31 | C32 | H28 | 119.4° | 119.6° |
| C37 | C38 | C39 | 123.9° | 119.7° |
| C37 | C38 | H32 | 118.0° | 120.2° |
| C30 | C29 | C28 | 122.3° | 120.4° |
| C30 | C29 | C34 | 115.4° | 119.2° |
| C29 | C30 | H26 | 118.7° | 120.8° |
| S11 | C12 | C24 | 115.1° | 109.5° |
| C12 | S11 | C10 | 118.9° | 103.0° |
| S11 | C12 | H1 | 104.9° | 109.5° |
| C12 | C24 | N26 | 123.5° | 120.1° |
| C12 | C24 | O25 | 119.3° | 120.0° |
| C24 | C12 | H1 | 108.7° | 109.5° |
| S11 | C10 | H12 | 108.0° | 109.4° |
| S11 | C10 | H13 | 108.0° | 109.5° |
| C32 | N33 | C34 | 120.2° | 121.7° |
| N33 | C32 | H28 | 119.3° | 119.6° |
| C41 | C40 | C39 | 120.0° | 120.9° |
| C41 | C40 | H34 | 120.0° | 119.5° |
| C40 | C41 | H35 | 119.5° | 120.1° |
| C24 | N26 | C27 | 121.7° | 120.0° |
| N26 | C24 | O25 | 117.2° | 120.0° |
| N26 | C27 | C28 | 117.9° | 120.0° |
| N26 | C27 | H23 | 121.0° | 120.0° |
| C38 | C39 | C40 | 119.7° | 121.0° |
| C39 | C38 | H32 | 118.1° | 120.2° |
| C38 | C39 | H33 | 120.2° | 119.5° |
| C28 | C29 | C34 | 122.3° | 120.4° |
| C29 | C28 | C27 | 116.7° | 109.5° |
| C29 | C28 | H24 | 107.7° | 109.4° |
| C29 | C28 | H25 | 107.6° | 109.5° |
| C29 | C34 | N33 | 123.2° | 120.8° |
| C29 | C34 | H29 | 118.4° | 119.6° |
| C28 | C27 | H23 | 121.0° | 120.0° |
| C27 | C28 | H24 | 107.6° | 109.5° |
| C27 | C28 | H25 | 107.6° | 109.5° |
| N33 | C34 | H29 | 118.4° | 119.6° |
| C40 | C39 | H33 | 120.1° | 119.4° |
| C39 | C40 | H34 | 120.0° | 119.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.6° |
| H5 | C03 | H7 | 109.5° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H8 | C04 | H10 | 109.5° | 109.4° |
| H9 | C04 | H10 | 109.4° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.4° |
| H30 | C35 | H31 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H18 | 180.0° | 179.6° |
| C18 | C19 | C20 | H19 | 180.0° | 179.6° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C18 | C19 | C20 | C21 | 179.8° | 179.8° |
| C18 | C19 | C20 | C15 | 1.1° | 0.5° |
| C19 | C18 | C17 | H17 | 179.8° | 179.8° |
| C17 | C18 | C19 | C20 | 0.5° | 0.5° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H16 | 179.7° | 180.0° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C19 | C20 | C15 | C16 | 0.9° | 0.2° |
| C19 | C20 | C21 | C15 | 179.2° | 179.7° |
| C19 | C20 | C21 | C22 | 179.4° | 179.8° |
| C19 | C20 | C15 | C14 | 178.9° | 179.8° |
| C20 | C19 | C18 | H18 | 179.5° | 179.9° |
| C19 | C20 | C21 | H20 | 0.6° | 0.4° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.3° | 0.0° |
| C17 | C16 | C15 | C14 | 179.5° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 179.8° |
| C04 | C02 | C01 | C03 | 117.5° | 120.0° |
| C04 | C02 | C01 | O05 | 117.8° | 120.0° |
| C04 | C02 | C03 | O05 | 119.8° | 120.0° |
| C04 | C02 | O05 | C06 | 176.5° | 179.5° |
| C04 | C02 | C01 | H2 | 180.0° | 56.7° |
| C04 | C02 | C01 | H3 | 60.0° | 63.3° |
| C04 | C02 | C01 | H4 | 60.0° | 176.6° |
| C04 | C02 | C03 | H5 | 180.0° | 53.6° |
| C04 | C02 | C03 | H6 | 60.0° | 66.5° |
| C04 | C02 | C03 | H7 | 60.0° | 173.5° |
| C02 | C04 | H8 | H9 | 120.0° | 120.1° |
| C02 | C04 | H8 | H10 | 120.0° | 120.0° |
| C02 | C04 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | C03 | O05 | 121.0° | 120.0° |
| C01 | C02 | O05 | C06 | 58.1° | 60.5° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 119.9° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 60.7° | 66.4° |
| C01 | C02 | C03 | H6 | 59.3° | 173.5° |
| C01 | C02 | C03 | H7 | 179.3° | 53.5° |
| C01 | C02 | C04 | H8 | 180.0° | 60.0° |
| C01 | C02 | C04 | H9 | 60.0° | 179.9° |
| C01 | C02 | C04 | H10 | 60.0° | 60.0° |
| C16 | C15 | C20 | C21 | 179.9° | 179.9° |
| C16 | C15 | C20 | C14 | 179.8° | 180.0° |
| C16 | C15 | C14 | C23 | 179.7° | 179.9° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C20 | C21 | C22 | H20 | 180.0° | 179.9° |
| C21 | C20 | C15 | C14 | 0.3° | 0.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C21 | C20 | C19 | H19 | 0.2° | 0.3° |
| C20 | C21 | C22 | H21 | 179.5° | 179.9° |
| C15 | C20 | C21 | C22 | 0.2° | 0.1° |
| C20 | C15 | C14 | C23 | 0.5° | 0.1° |
| C20 | C15 | C14 | C13 | 179.2° | 180.0° |
| C20 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C20 | C19 | H19 | 179.0° | 180.0° |
| C15 | C20 | C21 | H20 | 179.7° | 179.9° |
| C03 | C02 | O05 | C06 | 64.9° | 59.5° |
| C03 | C02 | C01 | H2 | 62.5° | 176.7° |
| C03 | C02 | C01 | H3 | 177.5° | 56.7° |
| C03 | C02 | C01 | H4 | 57.5° | 63.4° |
| C02 | C03 | H5 | H6 | 120.0° | 120.1° |
| C02 | C03 | H5 | H7 | 120.0° | 119.9° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C03 | C02 | C04 | H8 | 59.8° | 180.0° |
| C03 | C02 | C04 | H9 | 60.2° | 59.9° |
| C03 | C02 | C04 | H10 | 179.9° | 60.0° |
| C02 | O05 | C06 | N08 | 99.3° | 176.3° |
| C02 | O05 | C06 | O07 | 80.6° | 3.8° |
| O05 | C02 | C01 | H2 | 62.2° | 63.3° |
| O05 | C02 | C01 | H3 | 57.8° | 176.7° |
| O05 | C02 | C01 | H4 | 177.8° | 56.6° |
| O05 | C02 | C03 | H5 | 60.2° | 173.6° |
| O05 | C02 | C03 | H6 | 179.8° | 53.5° |
| O05 | C02 | C03 | H7 | 59.7° | 66.5° |
| O05 | C02 | C04 | H8 | 63.1° | 60.0° |
| O05 | C02 | C04 | H9 | 176.9° | 60.1° |
| O05 | C02 | C04 | H10 | 56.9° | 180.0° |
| C21 | C22 | C23 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C14 | 0.3° | 0.1° |
| C21 | C22 | C23 | H22 | 179.8° | 180.0° |
| C15 | C14 | C23 | C22 | 0.2° | 0.1° |
| C15 | C14 | C23 | C13 | 179.7° | 179.9° |
| C15 | C14 | C13 | C12 | 149.9° | 99.1° |
| C15 | C14 | C13 | H14 | 28.3° | 20.9° |
| C15 | C14 | C13 | H15 | 88.4° | 140.9° |
| C14 | C15 | C16 | H16 | 0.5° | 0.0° |
| C15 | C14 | C23 | H22 | 179.7° | 180.0° |
| C45 | C44 | C43 | H37 | 180.0° | 179.3° |
| C44 | C45 | C36 | H38 | 180.0° | 179.3° |
| C45 | C44 | C43 | C42 | 0.1° | 0.3° |
| C44 | C45 | C36 | C35 | 179.7° | 179.7° |
| C44 | C45 | C36 | C37 | 0.7° | 0.7° |
| C45 | C44 | C43 | H36 | 179.8° | 179.7° |
| C43 | C44 | C45 | C36 | 0.5° | 0.7° |
| C44 | C43 | C42 | H36 | 180.0° | 180.0° |
| C44 | C43 | C42 | C37 | 0.1° | 0.0° |
| C44 | C43 | C42 | C41 | 179.9° | 180.0° |
| C43 | C44 | C45 | H38 | 179.6° | 180.0° |
| C45 | C36 | C35 | C37 | 179.0° | 179.6° |
| C45 | C36 | C35 | C09 | 128.2° | 92.2° |
| C45 | C36 | C37 | C42 | 0.6° | 0.4° |
| C45 | C36 | C37 | C38 | 179.6° | 179.6° |
| C45 | C36 | C35 | H30 | 6.4° | 147.8° |
| C45 | C36 | C35 | H31 | 110.0° | 27.8° |
| C36 | C45 | C44 | H37 | 179.5° | 180.0° |
| O05 | C06 | N08 | O07 | 180.0° | 180.0° |
| O05 | C06 | N08 | C09 | 27.3° | 178.5° |
| O05 | C06 | N08 | H39 | 152.7° | 1.4° |
| C22 | C23 | C14 | H22 | 180.0° | 179.9° |
| C22 | C23 | C14 | C13 | 179.5° | 180.0° |
| C23 | C22 | C21 | H20 | 179.5° | 180.0° |
| C23 | C14 | C13 | C12 | 30.4° | 81.0° |
| C23 | C14 | C13 | H14 | 152.0° | 159.1° |
| C23 | C14 | C13 | H15 | 91.3° | 39.0° |
| C14 | C23 | C22 | H21 | 179.7° | 179.9° |
| C14 | C13 | C12 | H14 | 121.7° | 120.0° |
| C14 | C13 | C12 | H15 | 121.7° | 120.0° |
| C14 | C13 | C12 | S11 | 148.2° | 66.3° |
| C14 | C13 | C12 | C24 | 85.1° | 173.7° |
| C14 | C13 | C12 | H1 | 36.0° | 53.7° |
| C14 | C13 | H14 | H15 | 114.6° | 120.0° |
| C13 | C14 | C23 | H22 | 0.6° | 0.1° |
| C43 | C42 | C37 | C36 | 0.3° | 0.0° |
| C43 | C42 | C37 | C41 | 179.8° | 180.0° |
| C43 | C42 | C37 | C38 | 179.9° | 180.0° |
| C43 | C42 | C41 | C40 | 179.9° | 180.0° |
| C43 | C42 | C41 | H35 | 0.1° | 0.1° |
| C42 | C43 | C44 | H37 | 179.8° | 179.6° |
| C36 | C35 | C09 | H30 | 121.8° | 120.0° |
| C36 | C35 | C09 | H31 | 121.8° | 120.0° |
| C36 | C35 | C09 | N08 | 36.3° | 66.0° |
| C36 | C35 | C09 | C10 | 93.1° | 174.0° |
| C35 | C36 | C37 | C42 | 179.6° | 180.0° |
| C35 | C36 | C37 | C38 | 0.6° | 0.0° |
| C36 | C35 | C09 | H11 | 150.9° | 54.0° |
| C36 | C35 | H30 | H31 | 114.1° | 120.0° |
| C35 | C36 | C45 | H38 | 0.3° | 0.4° |
| C09 | C35 | C36 | C37 | 52.8° | 88.2° |
| C35 | C09 | N08 | C06 | 124.4° | 116.1° |
| C35 | C09 | N08 | C10 | 132.1° | 120.0° |
| C35 | C09 | N08 | H11 | 113.6° | 120.0° |
| C35 | C09 | C10 | H11 | 115.6° | 120.0° |
| C35 | C09 | C10 | S11 | 61.4° | 177.6° |
| C35 | C09 | C10 | H12 | 59.4° | 57.7° |
| C35 | C09 | C10 | H13 | 177.7° | 62.3° |
| C09 | C35 | H30 | H31 | 114.1° | 120.0° |
| C35 | C09 | N08 | H39 | 55.6° | 63.8° |
| C36 | C37 | C42 | C38 | 179.8° | 180.0° |
| C36 | C37 | C42 | C41 | 179.9° | 180.0° |
| C36 | C37 | C38 | C39 | 179.9° | 180.0° |
| C37 | C36 | C35 | H30 | 174.7° | 31.8° |
| C37 | C36 | C35 | H31 | 69.0° | 151.8° |
| C36 | C37 | C38 | H32 | 0.1° | 0.0° |
| C37 | C36 | C45 | H38 | 179.3° | 180.0° |
| C13 | C12 | S11 | C24 | 125.5° | 120.0° |
| C13 | C12 | S11 | H1 | 115.1° | 120.0° |
| C13 | C12 | C24 | H1 | 121.4° | 119.9° |
| C13 | C12 | S11 | C10 | 86.5° | 173.6° |
| C13 | C12 | C24 | N26 | 46.1° | 80.0° |
| C13 | C12 | C24 | O25 | 131.9° | 100.1° |
| C12 | C13 | H14 | H15 | 114.6° | 120.0° |
| C06 | N08 | C09 | H39 | 180.0° | 180.0° |
| C06 | N08 | C09 | C10 | 103.5° | 123.9° |
| C06 | N08 | C09 | H11 | 10.8° | 3.9° |
| O07 | C06 | N08 | C09 | 152.7° | 1.5° |
| O07 | C06 | N08 | H39 | 27.3° | 178.6° |
| N08 | C09 | C10 | H11 | 114.9° | 120.0° |
| N08 | C09 | C10 | S11 | 169.1° | 62.4° |
| N08 | C09 | C10 | H12 | 70.1° | 177.7° |
| N08 | C09 | C10 | H13 | 48.2° | 57.7° |
| N08 | C09 | C35 | H30 | 85.5° | 54.0° |
| N08 | C09 | C35 | H31 | 158.1° | 174.0° |
| C09 | C10 | S11 | C12 | 82.2° | 175.6° |
| C09 | C10 | S11 | H12 | 120.9° | 120.0° |
| C09 | C10 | S11 | H13 | 120.8° | 120.0° |
| C09 | C10 | H12 | H13 | 117.3° | 120.0° |
| C10 | C09 | C35 | H30 | 145.1° | 66.0° |
| C10 | C09 | C35 | H31 | 28.7° | 54.0° |
| C10 | C09 | N08 | H39 | 76.5° | 56.2° |
| C37 | C42 | C41 | C40 | 0.1° | 0.1° |
| C42 | C37 | C38 | C39 | 0.1° | 0.1° |
| C42 | C37 | C38 | H32 | 179.9° | 180.0° |
| C37 | C42 | C41 | H35 | 179.8° | 180.0° |
| C37 | C42 | C43 | H36 | 179.9° | 180.0° |
| C41 | C42 | C37 | C38 | 0.1° | 0.0° |
| C42 | C41 | C40 | H35 | 180.0° | 179.9° |
| C42 | C41 | C40 | C39 | 0.1° | 0.1° |
| C42 | C41 | C40 | H34 | 179.9° | 180.0° |
| C41 | C42 | C43 | H36 | 0.1° | 0.0° |
| C30 | C31 | C32 | H27 | 180.0° | 179.9° |
| C31 | C30 | C29 | H26 | 180.0° | 180.0° |
| C30 | C31 | C32 | N33 | 0.3° | 0.0° |
| C31 | C30 | C29 | C28 | 179.8° | 180.0° |
| C31 | C30 | C29 | C34 | 0.3° | 0.2° |
| C30 | C31 | C32 | H28 | 179.7° | 180.0° |
| C32 | C31 | C30 | C29 | 0.2° | 0.0° |
| C31 | C32 | N33 | H28 | 180.0° | 180.0° |
| C31 | C32 | N33 | C34 | 0.2° | 0.3° |
| C32 | C31 | C30 | H26 | 179.8° | 180.0° |
| C37 | C38 | C39 | H32 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.1° | 0.1° |
| C37 | C38 | C39 | H33 | 179.9° | 180.0° |
| C30 | C29 | C28 | C34 | 179.4° | 179.8° |
| C30 | C29 | C28 | C27 | 91.9° | 89.8° |
| C30 | C29 | C34 | N33 | 0.9° | 0.5° |
| C30 | C29 | C28 | H24 | 29.1° | 150.2° |
| C30 | C29 | C28 | H25 | 147.1° | 30.3° |
| C29 | C30 | C31 | H27 | 179.8° | 179.9° |
| C30 | C29 | C34 | H29 | 179.1° | 179.7° |
| S11 | C12 | C24 | H1 | 117.3° | 120.0° |
| S11 | C12 | C24 | N26 | 167.4° | 160.0° |
| S11 | C12 | C24 | O25 | 10.6° | 20.0° |
| C12 | S11 | C10 | H12 | 38.6° | 64.4° |
| C12 | S11 | C10 | H13 | 156.9° | 55.6° |
| S11 | C12 | C13 | H14 | 90.1° | 53.7° |
| S11 | C12 | C13 | H15 | 26.5° | 173.7° |
| C24 | C12 | S11 | C10 | 39.0° | 66.4° |
| C12 | C24 | N26 | O25 | 178.0° | 179.9° |
| C12 | C24 | N26 | C27 | 179.5° | 180.0° |
| C24 | C12 | C13 | H14 | 36.5° | 66.3° |
| C24 | C12 | C13 | H15 | 153.2° | 53.7° |
| C10 | S11 | C12 | H1 | 158.4° | 53.6° |
| S11 | C10 | C09 | H11 | 54.2° | 57.6° |
| S11 | C10 | H12 | H13 | 117.3° | 120.0° |
| C32 | N33 | C34 | C29 | 0.8° | 0.5° |
| N33 | C32 | C31 | H27 | 179.7° | 180.0° |
| C32 | N33 | C34 | H29 | 179.2° | 179.7° |
| C41 | C40 | C39 | C38 | 0.1° | 0.1° |
| C41 | C40 | C39 | H34 | 180.0° | 180.0° |
| C41 | C40 | C39 | H33 | 179.9° | 180.0° |
| C24 | N26 | C27 | C28 | 160.5° | 180.0° |
| N26 | C24 | C12 | H1 | 75.3° | 39.9° |
| C24 | N26 | C27 | H23 | 19.6° | 0.0° |
| N26 | C27 | C28 | C29 | 123.0° | 125.0° |
| C27 | N26 | C24 | O25 | 1.5° | 0.1° |
| N26 | C27 | C28 | H23 | 180.0° | 179.9° |
| N26 | C27 | C28 | H24 | 1.9° | 115.0° |
| N26 | C27 | C28 | H25 | 116.0° | 5.0° |
| C38 | C39 | C40 | H33 | 180.0° | 180.0° |
| C38 | C39 | C40 | H34 | 179.9° | 180.0° |
| C29 | C28 | C27 | H24 | 121.0° | 120.0° |
| C29 | C28 | C27 | H25 | 121.0° | 120.0° |
| C28 | C29 | C34 | N33 | 179.7° | 179.8° |
| C29 | C28 | C27 | H23 | 57.0° | 54.9° |
| C29 | C28 | H24 | H25 | 116.7° | 120.0° |
| C28 | C29 | C30 | H26 | 0.2° | 0.0° |
| C28 | C29 | C34 | H29 | 0.3° | 0.0° |
| C34 | C29 | C28 | C27 | 87.5° | 90.0° |
| C29 | C34 | N33 | H29 | 180.0° | 179.8° |
| C34 | C29 | C28 | H24 | 151.5° | 30.0° |
| C34 | C29 | C28 | H25 | 33.5° | 150.0° |
| C34 | C29 | C30 | H26 | 179.7° | 179.8° |
| O25 | C24 | C12 | H1 | 106.7° | 140.0° |
| C27 | C28 | H24 | H25 | 116.7° | 120.0° |
| C34 | N33 | C32 | H28 | 179.8° | 179.7° |
| C40 | C39 | C38 | H32 | 179.9° | 179.9° |
| C39 | C40 | C41 | H35 | 179.8° | 180.0° |
| H1 | C12 | C13 | H14 | 157.7° | 173.7° |
| H1 | C12 | C13 | H15 | 85.6° | 66.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C04 | H9 | H10 | 120.0° | 119.9° |
| H11 | C09 | C10 | H12 | 175.1° | 62.3° |
| H11 | C09 | C10 | H13 | 66.6° | 177.7° |
| H11 | C09 | C35 | H30 | 29.1° | 174.0° |
| H11 | C09 | C35 | H31 | 87.3° | 66.0° |
| H11 | C09 | N08 | H39 | 169.2° | 176.2° |
| H16 | C16 | C17 | H17 | 0.3° | 0.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.2° |
| H18 | C18 | C19 | H19 | 0.5° | 0.4° |
| H20 | C21 | C22 | H21 | 0.5° | 0.1° |
| H21 | C22 | C23 | H22 | 0.3° | 0.0° |
| H23 | C27 | C28 | H24 | 178.1° | 65.1° |
| H23 | C27 | C28 | H25 | 64.0° | 174.9° |
| H26 | C30 | C31 | H27 | 0.2° | 0.0° |
| H27 | C31 | C32 | H28 | 0.3° | 0.1° |
| H32 | C38 | C39 | H33 | 0.1° | 0.0° |
| H33 | C39 | C40 | H34 | 0.1° | 0.0° |
| H34 | C40 | C41 | H35 | 0.2° | 0.0° |
| H36 | C43 | C44 | H37 | 0.2° | 0.4° |
| H37 | C44 | C45 | H38 | 0.4° | 0.7° |
