A1APU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | N25 | doub | 1.32Å | 1.30Å | Aromatic |
| C24 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| O16 | C15 | sing | 1.36Å | 1.40Å | |
| O16 | C17 | sing | 1.43Å | 1.40Å | |
| N25 | C26 | sing | 1.32Å | 1.31Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | S08 | sing | 1.81Å | 1.81Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C26 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.80Å | |
| C06 | O33 | doub | 1.21Å | 1.17Å | |
| C06 | N05 | sing | 1.35Å | 1.47Å | |
| C13 | C12 | sing | 1.48Å | 1.40Å | |
| O44 | C03 | doub | 1.21Å | 1.17Å | |
| C01 | N02 | sing | 1.46Å | 1.44Å | |
| N05 | C04 | sing | 1.46Å | 1.47Å | |
| C03 | N02 | sing | 1.35Å | 1.43Å | |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| C09 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C27 | sing | 1.42Å | 1.40Å | Aromatic |
| C04 | C34 | sing | 1.53Å | 1.51Å | |
| C34 | C35 | sing | 1.51Å | 1.50Å | |
| C39 | O38 | sing | 1.43Å | 1.39Å | |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C32 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| C32 | C31 | sing | 1.36Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.42Å | 1.34Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.37Å | Aromatic |
| C36 | C37 | sing | 1.39Å | 1.38Å | Aromatic |
| C35 | C43 | sing | 1.38Å | 1.37Å | Aromatic |
| O38 | C37 | sing | 1.36Å | 1.39Å | |
| C37 | C40 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C28 | sing | 1.41Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.41Å | 1.40Å | Aromatic |
| C31 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C42 | sing | 1.38Å | 1.37Å | Aromatic |
| C40 | C41 | sing | 1.51Å | 1.51Å | |
| C30 | C29 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| N02 | H9 | sing | 0.97Å | 1.00Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| N05 | H11 | sing | 0.97Å | 1.00Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.08Å | 1.08Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.08Å | 1.08Å | |
| C39 | H28 | sing | 1.09Å | 1.10Å | |
| C39 | H29 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C41 | H31 | sing | 1.09Å | 1.10Å | |
| C41 | H32 | sing | 1.09Å | 1.10Å | |
| C41 | H33 | sing | 1.09Å | 1.10Å | |
| C42 | H34 | sing | 1.08Å | 1.08Å | |
| C43 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.3° | 120.0° |
| C20 | C21 | C22 | 119.1° | 120.0° |
| C21 | C20 | H15 | 119.8° | 120.0° |
| C20 | C21 | H16 | 120.4° | 120.0° |
| C20 | C19 | C18 | 120.9° | 120.0° |
| C20 | C19 | H14 | 119.5° | 119.9° |
| C19 | C20 | H15 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.4° | 120.1° |
| C22 | C21 | H16 | 120.4° | 120.1° |
| C21 | C22 | H17 | 119.8° | 120.0° |
| C19 | C18 | C23 | 118.5° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C18 | C19 | H14 | 119.6° | 120.1° |
| C22 | C23 | C18 | 120.9° | 119.9° |
| C23 | C22 | H17 | 119.8° | 119.9° |
| C22 | C23 | H18 | 119.6° | 120.1° |
| N25 | C24 | C15 | 119.9° | 121.0° |
| C24 | N25 | C26 | 122.4° | 121.9° |
| N25 | C24 | H19 | 120.1° | 119.5° |
| C24 | C15 | O16 | 118.4° | 120.4° |
| C24 | C15 | C14 | 119.7° | 119.2° |
| C15 | C24 | H19 | 120.1° | 119.5° |
| C23 | C18 | C17 | 121.0° | 120.0° |
| C18 | C23 | H18 | 119.6° | 120.0° |
| C18 | C17 | O16 | 107.7° | 109.5° |
| C18 | C17 | H4 | 109.9° | 109.5° |
| C18 | C17 | H5 | 109.9° | 109.4° |
| C15 | O16 | C17 | 118.3° | 117.0° |
| O16 | C15 | C14 | 121.9° | 120.4° |
| O16 | C17 | H4 | 109.9° | 109.5° |
| O16 | C17 | H5 | 109.9° | 109.5° |
| N25 | C26 | C13 | 121.3° | 120.7° |
| N25 | C26 | H20 | 119.3° | 119.7° |
| C15 | C14 | C13 | 119.5° | 118.3° |
| C15 | C14 | H1 | 120.2° | 120.9° |
| S08 | C07 | C06 | 112.6° | 109.5° |
| C07 | S08 | C09 | 111.4° | 103.0° |
| S08 | C07 | H12 | 108.7° | 109.5° |
| S08 | C07 | H13 | 108.7° | 109.5° |
| C07 | C06 | O33 | 116.8° | 120.0° |
| C07 | C06 | N05 | 121.4° | 120.0° |
| C06 | C07 | H12 | 108.7° | 109.5° |
| C06 | C07 | H13 | 108.7° | 109.4° |
| C26 | C13 | C14 | 117.2° | 118.9° |
| C26 | C13 | C12 | 121.9° | 120.5° |
| C13 | C26 | H20 | 119.3° | 119.7° |
| C14 | C13 | C12 | 120.7° | 120.5° |
| C13 | C14 | H1 | 120.3° | 120.8° |
| S08 | C09 | C12 | 126.0° | 119.7° |
| S08 | C09 | C10 | 116.9° | 119.8° |
| O33 | C06 | N05 | 121.8° | 119.9° |
| C06 | N05 | C04 | 129.3° | 120.1° |
| C06 | N05 | H11 | 115.3° | 120.0° |
| C13 | C12 | C09 | 116.9° | 120.4° |
| C13 | C12 | C27 | 121.9° | 120.4° |
| O44 | C03 | N02 | 118.0° | 120.0° |
| O44 | C03 | C04 | 121.1° | 120.0° |
| C01 | N02 | C03 | 116.7° | 120.0° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.4° | 109.4° |
| C01 | N02 | H9 | 121.7° | 120.1° |
| N05 | C04 | C03 | 114.4° | 109.5° |
| N05 | C04 | C34 | 106.8° | 109.5° |
| N05 | C04 | H10 | 110.0° | 109.4° |
| C04 | N05 | H11 | 115.4° | 120.0° |
| N02 | C03 | C04 | 120.9° | 120.0° |
| C03 | N02 | H9 | 121.6° | 120.0° |
| C03 | C04 | C34 | 106.7° | 109.5° |
| C03 | C04 | H10 | 109.4° | 109.4° |
| C12 | C09 | C10 | 117.2° | 120.5° |
| C09 | C12 | C27 | 121.2° | 119.2° |
| C09 | C10 | C11 | 122.3° | 121.1° |
| C09 | C10 | H3 | 118.8° | 119.5° |
| C12 | C27 | C32 | 119.1° | 121.2° |
| C12 | C27 | C28 | 119.8° | 119.4° |
| C04 | C34 | C35 | 108.6° | 109.5° |
| C34 | C04 | H10 | 109.5° | 109.5° |
| C04 | C34 | H25 | 109.7° | 109.4° |
| C04 | C34 | H26 | 109.7° | 109.5° |
| C34 | C35 | C36 | 120.7° | 120.0° |
| C34 | C35 | C43 | 119.1° | 120.0° |
| C35 | C34 | H25 | 109.7° | 109.5° |
| C35 | C34 | H26 | 109.7° | 109.5° |
| C39 | O38 | C37 | 112.9° | 117.0° |
| O38 | C39 | H28 | 109.5° | 109.5° |
| O38 | C39 | H29 | 109.5° | 109.5° |
| O38 | C39 | H30 | 109.4° | 109.5° |
| C10 | C11 | C28 | 119.2° | 120.2° |
| C10 | C11 | H2 | 120.4° | 119.9° |
| C11 | C10 | H3 | 118.9° | 119.4° |
| C27 | C32 | C31 | 119.9° | 119.7° |
| C32 | C27 | C28 | 121.1° | 119.4° |
| C27 | C32 | H24 | 120.0° | 120.1° |
| C32 | C31 | C30 | 118.2° | 120.9° |
| C32 | C31 | H23 | 120.9° | 119.5° |
| C31 | C32 | H24 | 120.1° | 120.2° |
| C27 | C28 | C11 | 120.4° | 119.6° |
| C27 | C28 | C29 | 119.9° | 119.3° |
| C35 | C36 | C37 | 119.7° | 119.9° |
| C36 | C35 | C43 | 120.1° | 120.1° |
| C35 | C36 | H27 | 120.1° | 120.0° |
| C36 | C37 | O38 | 120.6° | 120.0° |
| C36 | C37 | C40 | 119.8° | 119.9° |
| C37 | C36 | H27 | 120.2° | 120.1° |
| C35 | C43 | C42 | 120.2° | 120.1° |
| C35 | C43 | H35 | 119.9° | 120.0° |
| O38 | C37 | C40 | 119.6° | 120.0° |
| C37 | C40 | C42 | 120.4° | 119.9° |
| C37 | C40 | C41 | 120.1° | 120.1° |
| C11 | C28 | C29 | 119.7° | 121.0° |
| C28 | C11 | H2 | 120.4° | 119.9° |
| C28 | C29 | C30 | 118.9° | 119.6° |
| C28 | C29 | H21 | 120.6° | 120.2° |
| C31 | C30 | C29 | 122.0° | 121.0° |
| C31 | C30 | H22 | 119.0° | 119.5° |
| C30 | C31 | H23 | 120.9° | 119.6° |
| C43 | C42 | C40 | 119.7° | 120.0° |
| C43 | C42 | H34 | 120.2° | 120.0° |
| C42 | C43 | H35 | 119.9° | 119.9° |
| C42 | C40 | C41 | 119.5° | 120.0° |
| C40 | C42 | H34 | 120.2° | 120.0° |
| C40 | C41 | H31 | 109.5° | 109.4° |
| C40 | C41 | H32 | 109.5° | 109.5° |
| C40 | C41 | H33 | 109.5° | 109.5° |
| C30 | C29 | H21 | 120.5° | 120.2° |
| C29 | C30 | H22 | 119.0° | 119.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.5° |
| H25 | C34 | H26 | 109.5° | 109.5° |
| H28 | C39 | H29 | 109.5° | 109.4° |
| H28 | C39 | H30 | 109.5° | 109.5° |
| H29 | C39 | H30 | 109.5° | 109.4° |
| H31 | C41 | H32 | 109.5° | 109.4° |
| H31 | C41 | H33 | 109.5° | 109.5° |
| H32 | C41 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C20 | C21 | C22 | H16 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | H14 | 179.6° | 180.0° |
| C20 | C21 | C22 | H17 | 179.5° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.6° | 0.0° |
| C20 | C19 | C18 | C17 | 179.8° | 179.8° |
| C19 | C20 | C21 | H16 | 179.9° | 179.9° |
| C21 | C22 | C23 | H17 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.3° | 0.1° |
| C22 | C21 | C20 | H15 | 179.8° | 180.0° |
| C21 | C22 | C23 | H18 | 179.7° | 179.8° |
| C19 | C18 | C23 | C22 | 0.3° | 0.0° |
| C19 | C18 | C23 | C17 | 179.2° | 179.7° |
| C19 | C18 | C17 | O16 | 39.9° | 89.7° |
| C19 | C18 | C17 | H4 | 159.6° | 150.2° |
| C19 | C18 | C17 | H5 | 79.8° | 30.2° |
| C18 | C19 | C20 | H15 | 179.6° | 180.0° |
| C19 | C18 | C23 | H18 | 179.7° | 179.7° |
| C22 | C23 | C18 | H18 | 180.0° | 179.7° |
| C22 | C23 | C18 | C17 | 179.5° | 179.7° |
| C23 | C22 | C21 | H16 | 179.5° | 179.9° |
| N25 | C24 | C15 | H19 | 180.0° | 179.7° |
| N25 | C24 | C15 | O16 | 179.3° | 180.0° |
| N25 | C24 | C15 | C14 | 0.8° | 0.0° |
| C24 | N25 | C26 | C13 | 1.9° | 0.5° |
| C24 | N25 | C26 | H20 | 178.1° | 180.0° |
| C24 | C15 | O16 | C14 | 178.5° | 180.0° |
| C24 | C15 | O16 | C17 | 131.3° | 0.0° |
| C15 | C24 | N25 | C26 | 0.3° | 0.2° |
| C24 | C15 | C14 | C13 | 1.0° | 0.0° |
| C24 | C15 | C14 | H1 | 179.0° | 179.7° |
| C23 | C18 | C17 | O16 | 139.3° | 90.0° |
| C23 | C18 | C17 | H4 | 19.6° | 30.0° |
| C23 | C18 | C17 | H5 | 101.0° | 150.0° |
| C23 | C18 | C19 | H14 | 179.4° | 180.0° |
| C18 | C23 | C22 | H17 | 179.7° | 179.9° |
| C18 | C17 | O16 | C15 | 161.1° | 180.0° |
| C18 | C17 | O16 | H4 | 119.7° | 120.0° |
| C18 | C17 | O16 | H5 | 119.7° | 119.9° |
| C18 | C17 | H4 | H5 | 120.8° | 119.9° |
| C17 | C18 | C19 | H14 | 0.1° | 0.3° |
| C17 | C18 | C23 | H18 | 0.5° | 0.0° |
| O16 | C15 | C14 | C13 | 177.5° | 180.0° |
| O16 | C15 | C14 | H1 | 2.5° | 0.3° |
| C15 | O16 | C17 | H4 | 41.4° | 60.0° |
| C15 | O16 | C17 | H5 | 79.1° | 60.1° |
| O16 | C15 | C24 | H19 | 0.7° | 0.3° |
| C17 | O16 | C15 | C14 | 50.2° | 180.0° |
| O16 | C17 | H4 | H5 | 120.8° | 120.0° |
| N25 | C26 | C13 | H20 | 180.0° | 179.5° |
| N25 | C26 | C13 | C14 | 3.6° | 0.5° |
| N25 | C26 | C13 | C12 | 177.6° | 179.5° |
| C26 | N25 | C24 | H19 | 179.7° | 180.0° |
| C15 | C14 | C13 | C26 | 3.1° | 0.2° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 177.2° | 179.8° |
| C14 | C15 | C24 | H19 | 179.2° | 179.7° |
| S08 | C07 | C06 | H12 | 120.5° | 120.0° |
| S08 | C07 | C06 | H13 | 120.5° | 120.0° |
| S08 | C07 | C06 | O33 | 149.9° | 0.0° |
| S08 | C07 | C06 | N05 | 30.8° | 180.0° |
| C07 | S08 | C09 | C12 | 99.3° | 180.0° |
| C07 | S08 | C09 | C10 | 80.7° | 0.0° |
| S08 | C07 | H12 | H13 | 118.5° | 120.0° |
| C06 | C07 | S08 | C09 | 79.2° | 180.0° |
| C07 | C06 | O33 | N05 | 179.3° | 180.0° |
| C07 | C06 | N05 | C04 | 179.0° | 180.0° |
| C07 | C06 | N05 | H11 | 1.0° | 0.0° |
| C06 | C07 | H12 | H13 | 118.6° | 120.0° |
| C26 | C13 | C14 | C12 | 174.1° | 180.0° |
| C26 | C13 | C12 | C09 | 92.6° | 115.3° |
| C26 | C13 | C12 | C27 | 87.6° | 65.0° |
| C26 | C13 | C14 | H1 | 176.9° | 180.0° |
| C14 | C13 | C12 | C09 | 93.6° | 64.7° |
| C14 | C13 | C12 | C27 | 86.2° | 115.0° |
| C14 | C13 | C26 | H20 | 176.5° | 180.0° |
| S08 | C09 | C12 | C13 | 0.5° | 0.0° |
| S08 | C09 | C12 | C10 | 179.9° | 180.0° |
| S08 | C09 | C12 | C27 | 179.7° | 179.8° |
| S08 | C09 | C10 | C11 | 179.9° | 180.0° |
| S08 | C09 | C10 | H3 | 0.1° | 0.2° |
| C09 | S08 | C07 | H12 | 160.3° | 60.0° |
| C09 | S08 | C07 | H13 | 41.3° | 60.0° |
| O33 | C06 | N05 | C04 | 1.8° | 0.0° |
| O33 | C06 | N05 | H11 | 178.2° | 179.9° |
| O33 | C06 | C07 | H12 | 89.7° | 120.0° |
| O33 | C06 | C07 | H13 | 29.4° | 120.0° |
| C06 | N05 | C04 | H11 | 180.0° | 179.9° |
| C06 | N05 | C04 | C03 | 58.9° | 84.9° |
| C06 | N05 | C04 | C34 | 176.7° | 155.0° |
| C06 | N05 | C04 | H10 | 64.6° | 35.0° |
| N05 | C06 | C07 | H12 | 89.6° | 60.0° |
| N05 | C06 | C07 | H13 | 151.3° | 60.0° |
| C13 | C12 | C09 | C27 | 179.8° | 179.8° |
| C13 | C12 | C09 | C10 | 179.5° | 180.0° |
| C13 | C12 | C27 | C32 | 0.3° | 0.0° |
| C13 | C12 | C27 | C28 | 179.4° | 180.0° |
| C12 | C13 | C14 | H1 | 2.8° | 0.0° |
| C12 | C13 | C26 | H20 | 2.4° | 0.0° |
| O44 | C03 | N02 | C01 | 0.6° | 0.1° |
| O44 | C03 | C04 | N05 | 93.2° | 0.1° |
| O44 | C03 | N02 | C04 | 179.3° | 179.9° |
| O44 | C03 | C04 | C34 | 24.6° | 120.0° |
| O44 | C03 | N02 | H9 | 179.5° | 180.0° |
| O44 | C03 | C04 | H10 | 142.9° | 120.0° |
| C01 | N02 | C03 | H9 | 180.0° | 179.9° |
| C01 | N02 | C03 | C04 | 179.8° | 180.0° |
| N02 | C01 | H6 | H7 | 120.0° | 120.1° |
| N02 | C01 | H6 | H8 | 120.0° | 119.9° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N05 | C04 | C03 | N02 | 87.5° | 180.0° |
| N05 | C04 | C03 | C34 | 117.8° | 120.1° |
| N05 | C04 | C03 | H10 | 123.9° | 119.9° |
| N05 | C04 | C34 | H10 | 119.0° | 120.0° |
| N05 | C04 | C34 | C35 | 76.8° | 65.0° |
| N05 | C04 | C34 | H25 | 43.1° | 55.0° |
| N05 | C04 | C34 | H26 | 163.4° | 175.0° |
| N02 | C03 | C04 | C34 | 154.6° | 59.9° |
| C03 | N02 | C01 | H6 | 180.0° | 60.1° |
| C03 | N02 | C01 | H7 | 60.0° | 60.0° |
| C03 | N02 | C01 | H8 | 60.0° | 180.0° |
| N02 | C03 | C04 | H10 | 36.3° | 60.1° |
| C03 | C04 | C34 | H10 | 118.3° | 120.0° |
| C03 | C04 | C34 | C35 | 160.5° | 175.0° |
| C04 | C03 | N02 | H9 | 0.2° | 0.2° |
| C03 | C04 | N05 | H11 | 121.1° | 95.1° |
| C03 | C04 | C34 | H25 | 79.6° | 65.0° |
| C03 | C04 | C34 | H26 | 40.7° | 55.0° |
| C12 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C12 | C27 | C32 | 179.9° | 179.7° |
| C09 | C12 | C27 | C28 | 0.3° | 0.2° |
| C12 | C09 | C10 | H3 | 179.9° | 179.7° |
| C10 | C09 | C12 | C27 | 0.2° | 0.3° |
| C09 | C10 | C11 | H3 | 180.0° | 179.7° |
| C09 | C10 | C11 | C28 | 0.1° | 0.3° |
| C09 | C10 | C11 | H2 | 179.9° | 180.0° |
| C12 | C27 | C32 | C28 | 179.8° | 180.0° |
| C12 | C27 | C32 | C31 | 179.9° | 180.0° |
| C12 | C27 | C28 | C11 | 0.2° | 0.1° |
| C12 | C27 | C28 | C29 | 179.7° | 179.7° |
| C12 | C27 | C32 | H24 | 0.1° | 0.0° |
| C04 | C34 | C35 | H25 | 119.9° | 119.9° |
| C04 | C34 | C35 | H26 | 119.9° | 120.0° |
| C04 | C34 | C35 | C36 | 128.8° | 89.8° |
| C04 | C34 | C35 | C43 | 50.9° | 90.0° |
| C34 | C04 | N05 | H11 | 3.3° | 25.0° |
| C04 | C34 | H25 | H26 | 120.4° | 120.0° |
| C34 | C35 | C36 | C43 | 179.8° | 179.7° |
| C34 | C35 | C36 | C37 | 179.6° | 180.0° |
| C34 | C35 | C43 | C42 | 179.9° | 179.8° |
| C35 | C34 | C04 | H10 | 42.3° | 55.0° |
| C35 | C34 | H25 | H26 | 120.4° | 120.0° |
| C34 | C35 | C36 | H27 | 0.4° | 0.0° |
| C34 | C35 | C43 | H35 | 0.1° | 0.0° |
| C39 | O38 | C37 | C36 | 6.3° | 0.0° |
| C39 | O38 | C37 | C40 | 173.6° | 180.0° |
| O38 | C39 | H28 | H29 | 120.0° | 120.0° |
| O38 | C39 | H28 | H30 | 120.0° | 120.1° |
| O38 | C39 | H29 | H30 | 120.0° | 120.0° |
| C10 | C11 | C28 | C27 | 0.0° | 0.3° |
| C10 | C11 | C28 | H2 | 180.0° | 179.7° |
| C10 | C11 | C28 | C29 | 179.9° | 179.9° |
| C27 | C32 | C31 | H24 | 180.0° | 180.0° |
| C32 | C27 | C28 | C11 | 180.0° | 180.0° |
| C32 | C27 | C28 | C29 | 0.0° | 0.4° |
| C27 | C32 | C31 | C30 | 0.4° | 0.3° |
| C27 | C32 | C31 | H23 | 179.6° | 180.0° |
| C31 | C32 | C27 | C28 | 0.3° | 0.0° |
| C32 | C31 | C30 | H23 | 180.0° | 179.7° |
| C32 | C31 | C30 | C29 | 0.1° | 0.3° |
| C32 | C31 | C30 | H22 | 179.9° | 179.6° |
| C27 | C28 | C11 | C29 | 179.9° | 179.6° |
| C27 | C28 | C29 | C30 | 0.3° | 0.4° |
| C27 | C28 | C11 | H2 | 180.0° | 180.0° |
| C27 | C28 | C29 | H21 | 179.7° | 179.7° |
| C28 | C27 | C32 | H24 | 179.7° | 180.0° |
| C35 | C36 | C37 | H27 | 180.0° | 180.0° |
| C35 | C36 | C37 | O38 | 179.3° | 180.0° |
| C35 | C36 | C37 | C40 | 0.6° | 0.0° |
| C36 | C35 | C43 | C42 | 0.3° | 0.5° |
| C36 | C35 | C34 | H25 | 9.0° | 150.3° |
| C36 | C35 | C34 | H26 | 111.3° | 30.2° |
| C36 | C35 | C43 | H35 | 179.7° | 179.7° |
| C37 | C36 | C35 | C43 | 0.6° | 0.2° |
| C36 | C37 | O38 | C40 | 179.9° | 180.0° |
| C36 | C37 | C40 | C42 | 0.3° | 0.0° |
| C36 | C37 | C40 | C41 | 179.5° | 180.0° |
| C35 | C43 | C42 | H35 | 180.0° | 179.8° |
| C35 | C43 | C42 | C40 | 0.0° | 0.5° |
| C43 | C35 | C34 | H25 | 170.8° | 30.0° |
| C43 | C35 | C34 | H26 | 68.9° | 150.0° |
| C43 | C35 | C36 | H27 | 179.4° | 179.7° |
| C35 | C43 | C42 | H34 | 180.0° | 179.7° |
| O38 | C37 | C40 | C42 | 179.6° | 180.0° |
| O38 | C37 | C40 | C41 | 0.6° | 0.0° |
| O38 | C37 | C36 | H27 | 0.7° | 0.0° |
| C37 | O38 | C39 | H28 | 180.0° | 59.9° |
| C37 | O38 | C39 | H29 | 60.0° | 60.0° |
| C37 | O38 | C39 | H30 | 60.0° | 180.0° |
| C37 | C40 | C42 | C43 | 0.0° | 0.2° |
| C37 | C40 | C42 | C41 | 179.8° | 180.0° |
| C40 | C37 | C36 | H27 | 179.4° | 180.0° |
| C37 | C40 | C41 | H31 | 90.1° | 90.0° |
| C37 | C40 | C41 | H32 | 149.9° | 150.1° |
| C37 | C40 | C41 | H33 | 29.9° | 30.0° |
| C37 | C40 | C42 | H34 | 180.0° | 180.0° |
| C11 | C28 | C29 | C30 | 179.7° | 180.0° |
| C28 | C11 | C10 | H3 | 179.9° | 180.0° |
| C11 | C28 | C29 | H21 | 0.3° | 0.1° |
| C28 | C29 | C30 | C31 | 0.3° | 0.1° |
| C28 | C29 | C30 | H21 | 180.0° | 179.9° |
| C29 | C28 | C11 | H2 | 0.0° | 0.4° |
| C28 | C29 | C30 | H22 | 179.7° | 180.0° |
| C31 | C30 | C29 | H22 | 180.0° | 179.9° |
| C31 | C30 | C29 | H21 | 179.7° | 180.0° |
| C30 | C31 | C32 | H24 | 179.6° | 179.7° |
| C43 | C42 | C40 | H34 | 180.0° | 179.8° |
| C43 | C42 | C40 | C41 | 179.8° | 179.7° |
| C42 | C40 | C41 | H31 | 90.1° | 89.9° |
| C42 | C40 | C41 | H32 | 29.9° | 30.0° |
| C42 | C40 | C41 | H33 | 149.9° | 150.1° |
| C40 | C42 | C43 | H35 | 180.0° | 179.7° |
| C40 | C41 | H31 | H32 | 120.0° | 120.0° |
| C40 | C41 | H31 | H33 | 120.0° | 120.0° |
| C40 | C41 | H32 | H33 | 120.0° | 120.0° |
| C41 | C40 | C42 | H34 | 0.2° | 0.0° |
| C29 | C30 | C31 | H23 | 179.9° | 179.9° |
| H2 | C11 | C10 | H3 | 0.1° | 0.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | N02 | H9 | 0.0° | 120.0° |
| H7 | C01 | N02 | H9 | 120.0° | 119.9° |
| H8 | C01 | N02 | H9 | 120.0° | 0.1° |
| H10 | C04 | N05 | H11 | 115.4° | 145.0° |
| H10 | C04 | C34 | H25 | 162.1° | 175.0° |
| H10 | C04 | C34 | H26 | 77.6° | 65.0° |
| H14 | C19 | C20 | H15 | 0.4° | 0.0° |
| H15 | C20 | C21 | H16 | 0.1° | 0.1° |
| H16 | C21 | C22 | H17 | 0.5° | 0.1° |
| H17 | C22 | C23 | H18 | 0.3° | 0.3° |
| H21 | C29 | C30 | H22 | 0.3° | 0.0° |
| H22 | C30 | C31 | H23 | 0.1° | 0.0° |
| H23 | C31 | C32 | H24 | 0.4° | 0.0° |
| H28 | C39 | H29 | H30 | 120.0° | 120.0° |
| H31 | C41 | H32 | H33 | 120.0° | 120.0° |
| H34 | C42 | C43 | H35 | 0.0° | 0.1° |
