JU5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S42 | C41 | sing | 1.76Å | 1.75Å | Aromatic |
| S42 | C12 | sing | 1.76Å | 1.86Å | Aromatic |
| C41 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| O29 | C28 | doub | 1.22Å | 1.23Å | |
| C26 | N25 | sing | 1.47Å | 1.53Å | |
| C12 | C11 | sing | 1.48Å | 1.62Å | |
| C12 | N13 | doub | 1.30Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.57Å | |
| C14 | N13 | sing | 1.31Å | 1.50Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.62Å | |
| C31 | C32 | doub | 1.36Å | 1.38Å | Aromatic |
| C31 | C30 | sing | 1.41Å | 1.44Å | Aromatic |
| C28 | C30 | sing | 1.48Å | 1.54Å | |
| C28 | N22 | sing | 1.35Å | 1.48Å | |
| C23 | C24 | sing | 1.53Å | 1.59Å | |
| C23 | N22 | sing | 1.46Å | 1.47Å | |
| N25 | C24 | sing | 1.47Å | 1.56Å | |
| N25 | C27 | sing | 1.47Å | 1.51Å | |
| C32 | C33 | sing | 1.41Å | 1.43Å | Aromatic |
| C30 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.47Å | 1.56Å | |
| N16 | C40 | sing | 1.47Å | 1.49Å | |
| N16 | C17 | sing | 1.47Å | 1.51Å | |
| C33 | C34 | doub | 1.40Å | 1.44Å | Aromatic |
| C33 | C38 | sing | 1.42Å | 1.40Å | Aromatic |
| C39 | C38 | sing | 1.40Å | 1.42Å | Aromatic |
| C40 | C20 | sing | 1.53Å | 1.51Å | |
| C34 | C35 | sing | 1.36Å | 1.38Å | Aromatic |
| C38 | C37 | doub | 1.41Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C21 | C20 | sing | 1.53Å | 1.64Å | |
| C35 | C36 | doub | 1.39Å | 1.41Å | Aromatic |
| C37 | C36 | sing | 1.36Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å | |
| C32 | H26 | sing | 1.08Å | 1.08Å | |
| C34 | H27 | sing | 1.08Å | 1.08Å | |
| C35 | H28 | sing | 1.08Å | 1.08Å | |
| C36 | H29 | sing | 1.08Å | 1.08Å | |
| C37 | H30 | sing | 1.08Å | 1.08Å | |
| C39 | H31 | sing | 1.08Å | 1.08Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| C41 | H34 | sing | 1.08Å | 1.08Å | |
| C11 | C1 | doub | 1.39Å | 177.41Å | |
| C1 | C2 | sing | 1.42Å | 0.00Å | |
| C2 | C3 | sing | 1.41Å | 0.00Å | Aromatic |
| C3 | O2 | sing | 1.35Å | 0.00Å | |
| O2 | C5 | sing | 1.35Å | 0.00Å | |
| C5 | C11 | sing | 1.47Å | 177.41Å | |
| C5 | O1 | doub | 1.22Å | 0.00Å | |
| C3 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 0.00Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 0.00Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 0.00Å | Aromatic |
| C8 | C2 | doub | 1.40Å | 0.00Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 0.00Å | |
| N1 | C9 | sing | 1.46Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| N1 | C13 | sing | 1.46Å | 0.00Å | |
| C13 | C16 | sing | 1.53Å | 0.00Å | |
| C1 | H1 | sing | 1.08Å | 0.00Å | |
| C4 | H2 | sing | 1.08Å | 0.00Å | |
| C8 | H3 | sing | 1.08Å | 0.00Å | |
| C7 | H35 | sing | 1.08Å | 0.00Å | |
| C9 | H36 | sing | 1.09Å | 0.00Å | |
| C9 | H37 | sing | 1.09Å | 0.00Å | |
| C10 | H38 | sing | 1.09Å | 0.00Å | |
| C10 | H39 | sing | 1.09Å | 0.00Å | |
| C10 | H40 | sing | 1.09Å | 0.00Å | |
| C13 | H41 | sing | 1.09Å | 0.00Å | |
| C13 | H42 | sing | 1.09Å | 0.00Å | |
| C16 | H43 | sing | 1.09Å | 0.00Å | |
| C16 | H44 | sing | 1.09Å | 0.00Å | |
| C16 | H45 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | S42 | C12 | 93.3° | 89.8° |
| S42 | C41 | C14 | 111.4° | 108.3° |
| S42 | C41 | H34 | 124.3° | 125.8° |
| S42 | C12 | C11 | 119.1° | 125.5° |
| S42 | C12 | N13 | 106.6° | 109.0° |
| C41 | C14 | C15 | 122.5° | 122.1° |
| C41 | C14 | N13 | 111.7° | 115.8° |
| C14 | C41 | H34 | 124.3° | 125.9° |
| O29 | C28 | C30 | 120.9° | 120.0° |
| O29 | C28 | N22 | 111.7° | 120.0° |
| C26 | N25 | C24 | 113.0° | 111.0° |
| C26 | N25 | C27 | 109.4° | 111.0° |
| N25 | C26 | H19 | 109.5° | 109.4° |
| N25 | C26 | H20 | 109.5° | 109.5° |
| N25 | C26 | H21 | 109.5° | 109.5° |
| C11 | C12 | N13 | 134.3° | 125.5° |
| C12 | C11 | C1 | 105.3° | 121.4° |
| C12 | C11 | C5 | 105.3° | 121.3° |
| C12 | N13 | C14 | 116.9° | 117.0° |
| C15 | C14 | N13 | 125.7° | 122.1° |
| C14 | C15 | N16 | 118.8° | 109.5° |
| C14 | C15 | H4 | 107.1° | 109.4° |
| C14 | C15 | H5 | 107.1° | 109.5° |
| C15 | N16 | C40 | 116.3° | 111.0° |
| C15 | N16 | C17 | 115.8° | 111.0° |
| N16 | C15 | H4 | 107.1° | 109.5° |
| N16 | C15 | H5 | 107.1° | 109.5° |
| C32 | C31 | C30 | 122.1° | 120.9° |
| C31 | C32 | C33 | 122.9° | 120.0° |
| C32 | C31 | H25 | 119.0° | 119.6° |
| C31 | C32 | H26 | 118.6° | 120.0° |
| C31 | C30 | C28 | 125.9° | 119.8° |
| C31 | C30 | C39 | 112.9° | 120.5° |
| C30 | C31 | H25 | 119.0° | 119.6° |
| C30 | C28 | N22 | 127.3° | 120.0° |
| C28 | C30 | C39 | 121.1° | 119.7° |
| C28 | N22 | C23 | 115.6° | 120.0° |
| C28 | N22 | C21 | 125.6° | 120.0° |
| C24 | C23 | N22 | 112.1° | 109.5° |
| C23 | C24 | N25 | 121.4° | 109.5° |
| C24 | C23 | H15 | 108.8° | 109.5° |
| C24 | C23 | H16 | 108.8° | 109.5° |
| C23 | C24 | H17 | 106.4° | 109.5° |
| C23 | C24 | H18 | 106.4° | 109.5° |
| C23 | N22 | C21 | 118.8° | 120.0° |
| N22 | C23 | H15 | 108.8° | 109.4° |
| N22 | C23 | H16 | 108.8° | 109.5° |
| C24 | N25 | C27 | 112.0° | 111.0° |
| N25 | C24 | H17 | 106.4° | 109.5° |
| N25 | C24 | H18 | 106.4° | 109.5° |
| N25 | C27 | H22 | 109.5° | 109.5° |
| N25 | C27 | H23 | 109.5° | 109.5° |
| N25 | C27 | H24 | 109.5° | 109.4° |
| C32 | C33 | C34 | 123.8° | 121.0° |
| C32 | C33 | C38 | 116.9° | 119.7° |
| C33 | C32 | H26 | 118.6° | 120.0° |
| C30 | C39 | C38 | 127.2° | 119.4° |
| C30 | C39 | H31 | 116.4° | 120.3° |
| N22 | C21 | C20 | 113.1° | 109.5° |
| N22 | C21 | H13 | 108.5° | 109.5° |
| N22 | C21 | H14 | 108.5° | 109.5° |
| C40 | N16 | C17 | 104.7° | 111.2° |
| N16 | C40 | C20 | 113.2° | 109.5° |
| N16 | C40 | H32 | 108.5° | 109.4° |
| N16 | C40 | H33 | 108.5° | 109.5° |
| N16 | C17 | C18 | 110.0° | 109.5° |
| N16 | C17 | H6 | 109.3° | 109.5° |
| N16 | C17 | H7 | 109.3° | 109.4° |
| C34 | C33 | C38 | 119.3° | 119.3° |
| C33 | C34 | C35 | 120.6° | 119.7° |
| C33 | C34 | H27 | 119.7° | 120.1° |
| C33 | C38 | C39 | 118.0° | 119.5° |
| C33 | C38 | C37 | 118.9° | 119.4° |
| C39 | C38 | C37 | 123.1° | 121.1° |
| C38 | C39 | H31 | 116.4° | 120.3° |
| C40 | C20 | C21 | 112.0° | 109.6° |
| C40 | C20 | C19 | 106.1° | 109.3° |
| C40 | C20 | H12 | 108.8° | 109.5° |
| C20 | C40 | H32 | 108.5° | 109.5° |
| C20 | C40 | H33 | 108.5° | 109.5° |
| C34 | C35 | C36 | 119.9° | 121.0° |
| C35 | C34 | H27 | 119.7° | 120.2° |
| C34 | C35 | H28 | 120.0° | 119.5° |
| C38 | C37 | C36 | 121.1° | 119.6° |
| C38 | C37 | H30 | 119.5° | 120.1° |
| C17 | C18 | C19 | 112.1° | 109.3° |
| C18 | C17 | H6 | 109.3° | 109.5° |
| C18 | C17 | H7 | 109.3° | 109.5° |
| C17 | C18 | H8 | 108.8° | 109.5° |
| C17 | C18 | H9 | 108.8° | 109.5° |
| C21 | C20 | C19 | 114.1° | 109.5° |
| C21 | C20 | H12 | 107.3° | 109.5° |
| C20 | C21 | H13 | 108.6° | 109.5° |
| C20 | C21 | H14 | 108.6° | 109.5° |
| C35 | C36 | C37 | 120.2° | 121.0° |
| C36 | C35 | H28 | 120.0° | 119.5° |
| C35 | C36 | H29 | 119.9° | 119.5° |
| C37 | C36 | H29 | 119.9° | 119.5° |
| C36 | C37 | H30 | 119.4° | 120.2° |
| C20 | C19 | C18 | 111.7° | 109.2° |
| C20 | C19 | H10 | 108.9° | 109.5° |
| C20 | C19 | H11 | 108.9° | 109.6° |
| C19 | C20 | H12 | 108.4° | 109.5° |
| C19 | C18 | H8 | 108.8° | 109.4° |
| C19 | C18 | H9 | 108.8° | 109.5° |
| C18 | C19 | H10 | 108.9° | 109.5° |
| C18 | C19 | H11 | 108.9° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.4° | 109.5° |
| H19 | C26 | H20 | 109.5° | 109.5° |
| H19 | C26 | H21 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.4° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H22 | C27 | H24 | 109.5° | 109.4° |
| H23 | C27 | H24 | 109.5° | 109.5° |
| H32 | C40 | H33 | 109.4° | 109.5° |
| C11 | C1 | C2 | 90.0° | 118.0° |
| C1 | C11 | C5 | 0.0° | 117.3° |
| C11 | C1 | H1 | 90.0° | 121.0° |
| C1 | C2 | C3 | 90.0° | 119.8° |
| C1 | C2 | C8 | 90.0° | 120.4° |
| C2 | C1 | H1 | 90.0° | 121.0° |
| C2 | C3 | O2 | 90.0° | 120.2° |
| C2 | C3 | C4 | 90.0° | 119.6° |
| C3 | C2 | C8 | 90.0° | 119.8° |
| C3 | O2 | C5 | 90.0° | 116.2° |
| O2 | C3 | C4 | 90.0° | 120.2° |
| O2 | C5 | C11 | 90.0° | 117.8° |
| O2 | C5 | O1 | 90.0° | 121.0° |
| C11 | C5 | O1 | 90.0° | 121.2° |
| C3 | C4 | C6 | 90.0° | 119.8° |
| C3 | C4 | H2 | 90.0° | 120.1° |
| C4 | C6 | C7 | 90.0° | 120.4° |
| C4 | C6 | N1 | 90.0° | 119.8° |
| C6 | C4 | H2 | 90.0° | 120.1° |
| C6 | C7 | C8 | 90.0° | 120.4° |
| C7 | C6 | N1 | 90.0° | 119.8° |
| C6 | C7 | H35 | 90.0° | 119.8° |
| C7 | C8 | C2 | 90.0° | 119.9° |
| C7 | C8 | H3 | 90.0° | 120.0° |
| C8 | C7 | H35 | 90.0° | 119.8° |
| C2 | C8 | H3 | 90.0° | 120.0° |
| C6 | N1 | C9 | 90.0° | 120.0° |
| C6 | N1 | C13 | 90.0° | 120.0° |
| N1 | C9 | C10 | 90.0° | 109.5° |
| C9 | N1 | C13 | 90.0° | 120.0° |
| N1 | C9 | H36 | 90.0° | 109.5° |
| N1 | C9 | H37 | 90.0° | 109.5° |
| C10 | C9 | H36 | 90.0° | 109.5° |
| C10 | C9 | H37 | 90.0° | 109.5° |
| C9 | C10 | H38 | 90.0° | 109.5° |
| C9 | C10 | H39 | 90.0° | 109.5° |
| C9 | C10 | H40 | 90.0° | 109.5° |
| N1 | C13 | C16 | 90.0° | 109.5° |
| N1 | C13 | H41 | 90.0° | 109.5° |
| N1 | C13 | H42 | 90.0° | 109.5° |
| C16 | C13 | H41 | 90.0° | 109.5° |
| C16 | C13 | H42 | 90.0° | 109.5° |
| C13 | C16 | H43 | 90.0° | 109.5° |
| C13 | C16 | H44 | 90.0° | 109.5° |
| C13 | C16 | H45 | 90.0° | 109.5° |
| H36 | C9 | H37 | 90.0° | 109.4° |
| H38 | C10 | H39 | 90.0° | 109.5° |
| H38 | C10 | H40 | 90.0° | 109.5° |
| H39 | C10 | H40 | 90.0° | 109.4° |
| H41 | C13 | H42 | 90.0° | 109.4° |
| H43 | C16 | H44 | 90.0° | 109.5° |
| H43 | C16 | H45 | 90.0° | 109.5° |
| H44 | C16 | H45 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S42 | C41 | C14 | H34 | 180.0° | 179.8° |
| C41 | S42 | C12 | C11 | 179.6° | 180.0° |
| C41 | S42 | C12 | N13 | 0.0° | 0.3° |
| S42 | C41 | C14 | C15 | 179.3° | 179.8° |
| S42 | C41 | C14 | N13 | 0.2° | 0.1° |
| C12 | S42 | C41 | C14 | 0.1° | 0.2° |
| S42 | C12 | C11 | N13 | 179.4° | 179.7° |
| S42 | C12 | N13 | C14 | 0.0° | 0.2° |
| C12 | S42 | C41 | H34 | 179.9° | 180.0° |
| S42 | C12 | C11 | C1 | 103.3° | 0.3° |
| S42 | C12 | C11 | C5 | 103.3° | 179.4° |
| C41 | C14 | N13 | C12 | 0.1° | 0.1° |
| C41 | C14 | C15 | N13 | 179.1° | 179.9° |
| C41 | C14 | C15 | N16 | 134.9° | 95.1° |
| C41 | C14 | C15 | H4 | 13.5° | 144.9° |
| C41 | C14 | C15 | H5 | 103.8° | 25.0° |
| O29 | C28 | C30 | C31 | 57.5° | 38.9° |
| O29 | C28 | C30 | N22 | 177.9° | 180.0° |
| O29 | C28 | N22 | C23 | 1.3° | 175.6° |
| O29 | C28 | C30 | C39 | 124.6° | 140.9° |
| O29 | C28 | N22 | C21 | 178.0° | 4.5° |
| C26 | N25 | C24 | C23 | 4.8° | 169.9° |
| C26 | N25 | C24 | C27 | 124.1° | 124.0° |
| C26 | N25 | C24 | H17 | 116.8° | 50.0° |
| C26 | N25 | C24 | H18 | 126.5° | 70.0° |
| N25 | C26 | H19 | H20 | 120.0° | 120.0° |
| N25 | C26 | H19 | H21 | 120.0° | 120.0° |
| N25 | C26 | H20 | H21 | 120.0° | 120.1° |
| C26 | N25 | C27 | H22 | 180.0° | 60.0° |
| C26 | N25 | C27 | H23 | 60.0° | 180.0° |
| C26 | N25 | C27 | H24 | 60.0° | 60.0° |
| C11 | C12 | N13 | C14 | 179.4° | 180.0° |
| C12 | C11 | C1 | C5 | 90.0° | 179.8° |
| C12 | C11 | C1 | C2 | 90.0° | 178.5° |
| C12 | C11 | C5 | O2 | 90.0° | 153.6° |
| C12 | C11 | C5 | O1 | 90.0° | 26.0° |
| C12 | C11 | C1 | H1 | 90.0° | 1.5° |
| C12 | N13 | C14 | C15 | 179.3° | 180.0° |
| N13 | C12 | C11 | C1 | 77.3° | 180.0° |
| N13 | C12 | C11 | C5 | 77.3° | 0.2° |
| C14 | C15 | N16 | H4 | 121.3° | 120.0° |
| C14 | C15 | N16 | H5 | 121.3° | 120.0° |
| C14 | C15 | N16 | C40 | 76.5° | 170.0° |
| C14 | C15 | N16 | C17 | 47.1° | 65.8° |
| C14 | C15 | H4 | H5 | 115.7° | 120.0° |
| C15 | C14 | C41 | H34 | 0.6° | 0.0° |
| N13 | C14 | C15 | N16 | 46.1° | 85.0° |
| N13 | C14 | C15 | H4 | 167.4° | 35.0° |
| N13 | C14 | C15 | H5 | 75.3° | 155.0° |
| N13 | C14 | C41 | H34 | 179.8° | 179.9° |
| C15 | N16 | C40 | C17 | 129.2° | 124.1° |
| C15 | N16 | C40 | C20 | 150.3° | 174.2° |
| C15 | N16 | C17 | C18 | 172.2° | 174.2° |
| N16 | C15 | H4 | H5 | 115.8° | 120.1° |
| C15 | N16 | C17 | H6 | 67.8° | 65.8° |
| C15 | N16 | C17 | H7 | 52.1° | 54.2° |
| C15 | N16 | C40 | H32 | 89.1° | 54.1° |
| C15 | N16 | C40 | H33 | 29.8° | 65.8° |
| C32 | C31 | C30 | H25 | 180.0° | 179.9° |
| C32 | C31 | C30 | C28 | 178.7° | 180.0° |
| C31 | C32 | C33 | H26 | 180.0° | 179.9° |
| C32 | C31 | C30 | C39 | 0.7° | 0.2° |
| C31 | C32 | C33 | C34 | 179.8° | 180.0° |
| C31 | C32 | C33 | C38 | 0.9° | 0.1° |
| C31 | C30 | C28 | C39 | 177.9° | 179.8° |
| C31 | C30 | C28 | N22 | 120.3° | 141.2° |
| C30 | C31 | C32 | C33 | 0.7° | 0.1° |
| C31 | C30 | C39 | C38 | 1.9° | 0.4° |
| C30 | C31 | C32 | H26 | 179.3° | 180.0° |
| C31 | C30 | C39 | H31 | 178.1° | 179.7° |
| C30 | C28 | N22 | C23 | 179.4° | 4.4° |
| C30 | C28 | N22 | C21 | 0.1° | 175.5° |
| C28 | C30 | C39 | C38 | 179.9° | 179.8° |
| C28 | C30 | C31 | H25 | 1.3° | 0.0° |
| C28 | C30 | C39 | H31 | 0.1° | 0.1° |
| C28 | N22 | C23 | C24 | 119.5° | 106.3° |
| C28 | N22 | C23 | C21 | 179.4° | 179.9° |
| N22 | C28 | C30 | C39 | 57.5° | 39.0° |
| C28 | N22 | C21 | C20 | 57.1° | 90.0° |
| C28 | N22 | C21 | H13 | 63.4° | 150.0° |
| C28 | N22 | C21 | H14 | 177.6° | 30.1° |
| C28 | N22 | C23 | H15 | 120.1° | 13.7° |
| C28 | N22 | C23 | H16 | 0.9° | 133.7° |
| C24 | C23 | N22 | H15 | 120.4° | 120.0° |
| C24 | C23 | N22 | H16 | 120.4° | 120.0° |
| C23 | C24 | N25 | H17 | 121.7° | 120.0° |
| C23 | C24 | N25 | H18 | 121.7° | 120.0° |
| C23 | C24 | N25 | C27 | 119.3° | 66.1° |
| C24 | C23 | N22 | C21 | 61.2° | 73.6° |
| C24 | C23 | H15 | H16 | 118.8° | 120.0° |
| C23 | C24 | H17 | H18 | 114.6° | 120.0° |
| N22 | C23 | C24 | N25 | 79.5° | 173.9° |
| C23 | N22 | C21 | C20 | 122.2° | 90.0° |
| C23 | N22 | C21 | H13 | 117.3° | 30.1° |
| C23 | N22 | C21 | H14 | 1.6° | 150.0° |
| N22 | C23 | H15 | H16 | 118.8° | 120.0° |
| N22 | C23 | C24 | H17 | 158.9° | 53.9° |
| N22 | C23 | C24 | H18 | 42.2° | 66.1° |
| N25 | C24 | C23 | H15 | 160.1° | 53.9° |
| N25 | C24 | C23 | H16 | 40.9° | 66.1° |
| N25 | C24 | H17 | H18 | 114.6° | 120.0° |
| C24 | N25 | C26 | H19 | 180.0° | 60.0° |
| C24 | N25 | C26 | H20 | 60.0° | 180.0° |
| C24 | N25 | C26 | H21 | 60.0° | 60.0° |
| C24 | N25 | C27 | H22 | 53.9° | 64.0° |
| C24 | N25 | C27 | H23 | 66.1° | 56.0° |
| C24 | N25 | C27 | H24 | 173.9° | 176.0° |
| C27 | N25 | C24 | H17 | 119.0° | 173.9° |
| C27 | N25 | C24 | H18 | 2.4° | 54.0° |
| C27 | N25 | C26 | H19 | 54.5° | 63.9° |
| C27 | N25 | C26 | H20 | 65.5° | 56.0° |
| C27 | N25 | C26 | H21 | 174.5° | 176.1° |
| N25 | C27 | H22 | H23 | 120.0° | 120.0° |
| N25 | C27 | H22 | H24 | 120.0° | 120.0° |
| N25 | C27 | H23 | H24 | 120.0° | 120.0° |
| C32 | C33 | C34 | C38 | 179.2° | 179.9° |
| C32 | C33 | C38 | C39 | 0.2° | 0.1° |
| C32 | C33 | C34 | C35 | 179.6° | 179.9° |
| C32 | C33 | C38 | C37 | 179.6° | 180.0° |
| C33 | C32 | C31 | H25 | 179.3° | 179.9° |
| C32 | C33 | C34 | H27 | 0.3° | 0.1° |
| C30 | C39 | C38 | C33 | 1.7° | 0.4° |
| C30 | C39 | C38 | H31 | 180.0° | 179.9° |
| C30 | C39 | C38 | C37 | 178.1° | 179.7° |
| C39 | C30 | C31 | H25 | 179.3° | 179.8° |
| N22 | C21 | C20 | C40 | 9.8° | 175.1° |
| N22 | C21 | C20 | H13 | 120.5° | 120.0° |
| N22 | C21 | C20 | H14 | 120.5° | 120.1° |
| N22 | C21 | C20 | C19 | 130.3° | 65.0° |
| N22 | C21 | C20 | H12 | 109.6° | 55.0° |
| N22 | C21 | H13 | H14 | 118.3° | 120.0° |
| C21 | N22 | C23 | H15 | 59.3° | 166.3° |
| C21 | N22 | C23 | H16 | 178.5° | 46.4° |
| N16 | C40 | C20 | H32 | 120.6° | 120.0° |
| N16 | C40 | C20 | H33 | 120.6° | 120.0° |
| C40 | N16 | C17 | C18 | 42.7° | 61.7° |
| N16 | C40 | C20 | C21 | 85.4° | 60.8° |
| N16 | C40 | C20 | C19 | 39.7° | 59.2° |
| C40 | N16 | C15 | H4 | 44.8° | 70.1° |
| C40 | N16 | C15 | H5 | 162.2° | 50.0° |
| C40 | N16 | C17 | H6 | 162.8° | 58.3° |
| C40 | N16 | C17 | H7 | 77.3° | 178.2° |
| N16 | C40 | C20 | H12 | 156.1° | 179.1° |
| N16 | C40 | H32 | H33 | 118.3° | 120.0° |
| C17 | N16 | C40 | C20 | 80.5° | 61.8° |
| N16 | C17 | C18 | H6 | 120.1° | 120.0° |
| N16 | C17 | C18 | H7 | 120.1° | 120.0° |
| N16 | C17 | C18 | C19 | 19.8° | 59.2° |
| C17 | N16 | C15 | H4 | 168.4° | 54.1° |
| C17 | N16 | C15 | H5 | 74.2° | 174.2° |
| N16 | C17 | H6 | H7 | 119.8° | 120.0° |
| N16 | C17 | C18 | H8 | 140.2° | 60.7° |
| N16 | C17 | C18 | H9 | 100.6° | 179.1° |
| C17 | N16 | C40 | H32 | 40.0° | 178.2° |
| C17 | N16 | C40 | H33 | 158.9° | 58.3° |
| C34 | C33 | C38 | C39 | 179.1° | 179.7° |
| C33 | C34 | C35 | H27 | 180.0° | 180.0° |
| C34 | C33 | C38 | C37 | 1.1° | 0.2° |
| C33 | C34 | C35 | C36 | 0.2° | 0.0° |
| C34 | C33 | C32 | H26 | 0.2° | 0.2° |
| C33 | C34 | C35 | H28 | 179.8° | 179.9° |
| C33 | C38 | C39 | C37 | 179.8° | 179.9° |
| C38 | C33 | C34 | C35 | 0.4° | 0.1° |
| C33 | C38 | C37 | C36 | 1.6° | 0.2° |
| C38 | C33 | C32 | H26 | 179.0° | 180.0° |
| C38 | C33 | C34 | H27 | 179.5° | 180.0° |
| C33 | C38 | C37 | H30 | 178.4° | 179.9° |
| C33 | C38 | C39 | H31 | 178.3° | 179.7° |
| C39 | C38 | C37 | C36 | 178.6° | 179.7° |
| C39 | C38 | C37 | H30 | 1.3° | 0.2° |
| C40 | C20 | C21 | C19 | 120.5° | 119.9° |
| C40 | C20 | C21 | H12 | 119.4° | 120.1° |
| C40 | C20 | C19 | H12 | 116.7° | 119.9° |
| C40 | C20 | C19 | C18 | 27.5° | 57.6° |
| C40 | C20 | C19 | H10 | 147.9° | 177.6° |
| C40 | C20 | C19 | H11 | 92.8° | 62.3° |
| C40 | C20 | C21 | H13 | 130.3° | 55.1° |
| C40 | C20 | C21 | H14 | 110.7° | 64.8° |
| C20 | C40 | H32 | H33 | 118.3° | 120.0° |
| C34 | C35 | C36 | H28 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.7° | 0.0° |
| C34 | C35 | C36 | H29 | 179.3° | 180.0° |
| C38 | C37 | C36 | C35 | 1.4° | 0.1° |
| C38 | C37 | C36 | H30 | 180.0° | 179.9° |
| C38 | C37 | C36 | H29 | 178.6° | 179.9° |
| C37 | C38 | C39 | H31 | 1.9° | 0.2° |
| C17 | C18 | C19 | C20 | 59.4° | 57.6° |
| C17 | C18 | C19 | H8 | 120.4° | 119.9° |
| C17 | C18 | C19 | H9 | 120.4° | 120.0° |
| C18 | C17 | H6 | H7 | 119.8° | 120.0° |
| C17 | C18 | H8 | H9 | 118.8° | 120.1° |
| C17 | C18 | C19 | H10 | 179.7° | 177.5° |
| C17 | C18 | C19 | H11 | 60.9° | 62.4° |
| C21 | C20 | C19 | H12 | 119.5° | 120.0° |
| C21 | C20 | C19 | C18 | 151.3° | 62.4° |
| C21 | C20 | C19 | H10 | 88.3° | 57.5° |
| C21 | C20 | C19 | H11 | 31.0° | 177.7° |
| C20 | C21 | H13 | H14 | 118.4° | 119.9° |
| C21 | C20 | C40 | H32 | 154.1° | 59.2° |
| C21 | C20 | C40 | H33 | 35.2° | 179.2° |
| C35 | C36 | C37 | H29 | 180.0° | 180.0° |
| C36 | C35 | C34 | H27 | 179.8° | 179.9° |
| C35 | C36 | C37 | H30 | 178.7° | 180.0° |
| C37 | C36 | C35 | H28 | 179.4° | 179.9° |
| C20 | C19 | C18 | H10 | 120.3° | 119.9° |
| C20 | C19 | C18 | H11 | 120.3° | 120.0° |
| C20 | C19 | C18 | H8 | 179.8° | 62.3° |
| C20 | C19 | C18 | H9 | 61.0° | 177.6° |
| C20 | C19 | H10 | H11 | 118.9° | 120.2° |
| C19 | C20 | C21 | H13 | 109.1° | 175.0° |
| C19 | C20 | C21 | H14 | 9.8° | 55.1° |
| C19 | C20 | C40 | H32 | 80.9° | 179.2° |
| C19 | C20 | C40 | H33 | 160.3° | 60.8° |
| C19 | C18 | C17 | H6 | 100.3° | 60.9° |
| C19 | C18 | C17 | H7 | 139.8° | 179.1° |
| C19 | C18 | H8 | H9 | 118.8° | 120.1° |
| C18 | C19 | H10 | H11 | 119.0° | 120.1° |
| C18 | C19 | C20 | H12 | 89.2° | 177.6° |
| H6 | C17 | C18 | H8 | 20.1° | 179.3° |
| H6 | C17 | C18 | H9 | 139.3° | 59.1° |
| H7 | C17 | C18 | H8 | 99.8° | 59.3° |
| H7 | C17 | C18 | H9 | 19.4° | 60.9° |
| H8 | C18 | C19 | H10 | 59.9° | 57.6° |
| H8 | C18 | C19 | H11 | 59.5° | 177.7° |
| H9 | C18 | C19 | H10 | 59.3° | 62.5° |
| H9 | C18 | C19 | H11 | 178.7° | 57.6° |
| H10 | C19 | C20 | H12 | 31.1° | 62.5° |
| H11 | C19 | C20 | H12 | 150.5° | 57.7° |
| H12 | C20 | C21 | H13 | 10.9° | 65.0° |
| H12 | C20 | C21 | H14 | 129.9° | 175.1° |
| H12 | C20 | C40 | H32 | 35.6° | 60.9° |
| H12 | C20 | C40 | H33 | 83.3° | 59.1° |
| H15 | C23 | C24 | H17 | 38.5° | 66.1° |
| H15 | C23 | C24 | H18 | 78.2° | 173.9° |
| H16 | C23 | C24 | H17 | 80.7° | 173.9° |
| H16 | C23 | C24 | H18 | 162.6° | 53.9° |
| H19 | C26 | H20 | H21 | 120.0° | 120.0° |
| H22 | C27 | H23 | H24 | 120.0° | 120.0° |
| H25 | C31 | C32 | H26 | 0.7° | 0.1° |
| H27 | C34 | C35 | H28 | 0.2° | 0.0° |
| H28 | C35 | C36 | H29 | 0.6° | 0.1° |
| H29 | C36 | C37 | H30 | 1.3° | 0.0° |
| C11 | C1 | C2 | H1 | 90.0° | 180.0° |
| C11 | C1 | C2 | C3 | 90.0° | 9.7° |
| C1 | C11 | C5 | O2 | 90.0° | 26.6° |
| C1 | C11 | C5 | O1 | 90.0° | 153.8° |
| C11 | C1 | C2 | C8 | 90.0° | 169.9° |
| C1 | C2 | C3 | C8 | 90.0° | 179.6° |
| C1 | C2 | C3 | O2 | 90.0° | 3.2° |
| C2 | C1 | C11 | C5 | 90.0° | 1.7° |
| C1 | C2 | C3 | C4 | 90.0° | 177.6° |
| C1 | C2 | C8 | C7 | 90.0° | 177.9° |
| C1 | C2 | C8 | H3 | 90.0° | 2.2° |
| C2 | C3 | O2 | C4 | 90.0° | 179.2° |
| C2 | C3 | O2 | C5 | 90.0° | 28.1° |
| C2 | C3 | C4 | C6 | 90.0° | 1.0° |
| C3 | C2 | C8 | C7 | 90.0° | 1.7° |
| C3 | C2 | C1 | H1 | 90.0° | 170.3° |
| C2 | C3 | C4 | H2 | 90.0° | 178.9° |
| C3 | C2 | C8 | H3 | 90.0° | 178.3° |
| C3 | O2 | C5 | C11 | 90.0° | 39.6° |
| C3 | O2 | C5 | O1 | 90.0° | 140.8° |
| O2 | C3 | C4 | C6 | 90.0° | 178.2° |
| O2 | C3 | C2 | C8 | 90.0° | 177.2° |
| O2 | C3 | C4 | H2 | 90.0° | 1.9° |
| O2 | C5 | C11 | O1 | 90.0° | 179.6° |
| C5 | O2 | C3 | C4 | 90.0° | 152.6° |
| C5 | C11 | C1 | H1 | 90.0° | 178.3° |
| C3 | C4 | C6 | H2 | 90.0° | 179.9° |
| C3 | C4 | C6 | C7 | 90.0° | 0.2° |
| C4 | C3 | C2 | C8 | 90.0° | 2.0° |
| C3 | C4 | C6 | N1 | 90.0° | 179.7° |
| C4 | C6 | C7 | N1 | 90.0° | 180.0° |
| C4 | C6 | C7 | C8 | 90.0° | 0.6° |
| C4 | C6 | N1 | C9 | 90.0° | 180.0° |
| C4 | C6 | N1 | C13 | 90.0° | 0.0° |
| C4 | C6 | C7 | H35 | 90.0° | 179.4° |
| C6 | C7 | C8 | H35 | 90.0° | 180.0° |
| C6 | C7 | C8 | C2 | 90.0° | 0.4° |
| C7 | C6 | N1 | C9 | 90.0° | 0.0° |
| C7 | C6 | N1 | C13 | 90.0° | 180.0° |
| C7 | C6 | C4 | H2 | 90.0° | 179.8° |
| C6 | C7 | C8 | H3 | 90.0° | 179.6° |
| C7 | C8 | C2 | H3 | 90.0° | 180.0° |
| C8 | C7 | C6 | N1 | 90.0° | 179.4° |
| C8 | C2 | C1 | H1 | 90.0° | 10.1° |
| C2 | C8 | C7 | H35 | 90.0° | 179.6° |
| C6 | N1 | C9 | C13 | 90.0° | 180.0° |
| C6 | N1 | C9 | C10 | 90.0° | 90.0° |
| C6 | N1 | C13 | C16 | 90.0° | 90.0° |
| N1 | C6 | C4 | H2 | 90.0° | 0.2° |
| N1 | C6 | C7 | H35 | 90.0° | 0.6° |
| C6 | N1 | C9 | H36 | 90.0° | 150.0° |
| C6 | N1 | C9 | H37 | 90.0° | 30.0° |
| C6 | N1 | C13 | H41 | 90.0° | 150.0° |
| C6 | N1 | C13 | H42 | 90.0° | 30.0° |
| N1 | C9 | C10 | H36 | 90.0° | 120.0° |
| N1 | C9 | C10 | H37 | 90.0° | 120.0° |
| C9 | N1 | C13 | C16 | 90.0° | 90.0° |
| N1 | C9 | H36 | H37 | 90.0° | 120.0° |
| N1 | C9 | C10 | H38 | 90.0° | 180.0° |
| N1 | C9 | C10 | H39 | 90.0° | 60.0° |
| N1 | C9 | C10 | H40 | 90.0° | 60.0° |
| C9 | N1 | C13 | H41 | 90.0° | 30.0° |
| C9 | N1 | C13 | H42 | 90.0° | 150.0° |
| C10 | C9 | N1 | C13 | 90.0° | 90.0° |
| C10 | C9 | H36 | H37 | 90.0° | 120.0° |
| C9 | C10 | H38 | H39 | 90.0° | 120.0° |
| C9 | C10 | H38 | H40 | 90.0° | 120.0° |
| C9 | C10 | H39 | H40 | 90.0° | 120.0° |
| N1 | C13 | C16 | H41 | 90.0° | 120.0° |
| N1 | C13 | C16 | H42 | 90.0° | 120.0° |
| C13 | N1 | C9 | H36 | 90.0° | 30.0° |
| C13 | N1 | C9 | H37 | 90.0° | 150.0° |
| N1 | C13 | H41 | H42 | 90.0° | 120.0° |
| N1 | C13 | C16 | H43 | 90.0° | 180.0° |
| N1 | C13 | C16 | H44 | 90.0° | 60.0° |
| N1 | C13 | C16 | H45 | 90.0° | 60.0° |
| C16 | C13 | H41 | H42 | 90.0° | 120.0° |
| C13 | C16 | H43 | H44 | 90.0° | 120.0° |
| C13 | C16 | H43 | H45 | 90.0° | 120.0° |
| C13 | C16 | H44 | H45 | 90.0° | 120.0° |
| H3 | C8 | C7 | H35 | 90.0° | 0.4° |
| H36 | C9 | C10 | H38 | 90.0° | 60.0° |
| H36 | C9 | C10 | H39 | 90.0° | 180.0° |
| H36 | C9 | C10 | H40 | 90.0° | 60.1° |
| H37 | C9 | C10 | H38 | 90.0° | 59.9° |
| H37 | C9 | C10 | H39 | 90.0° | 60.1° |
| H37 | C9 | C10 | H40 | 90.0° | 180.0° |
| H38 | C10 | H39 | H40 | 90.0° | 120.0° |
| H41 | C13 | C16 | H43 | 90.0° | 60.0° |
| H41 | C13 | C16 | H44 | 90.0° | 180.0° |
| H41 | C13 | C16 | H45 | 90.0° | 60.1° |
| H42 | C13 | C16 | H43 | 90.0° | 60.0° |
| H42 | C13 | C16 | H44 | 90.0° | 60.1° |
| H42 | C13 | C16 | H45 | 90.0° | NaN° |
| H43 | C16 | H44 | H45 | 90.0° | 120.0° |
