OK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C30 | sing | 1.53Å | 1.51Å | |
| C31 | N2 | sing | 1.47Å | 1.48Å | |
| C30 | N3 | sing | 1.47Å | 1.46Å | |
| C26 | N2 | sing | 1.47Å | 1.47Å | |
| C26 | C25 | sing | 1.53Å | 1.50Å | |
| N2 | C27 | sing | 1.47Å | 1.48Å | |
| C25 | O4 | sing | 1.43Å | 1.42Å | |
| N3 | C29 | sing | 1.47Å | 1.46Å | |
| N3 | C28 | sing | 1.47Å | 1.46Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| O5 | C41 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| O4 | C24 | sing | 1.36Å | 1.37Å | |
| O6 | C41 | sing | 1.34Å | 1.23Å | |
| C41 | C14 | sing | 1.51Å | 1.53Å | |
| C32 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | C47 | doub | 1.39Å | 1.39Å | Aromatic |
| C46 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C47 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C11 | sing | 1.36Å | 1.38Å | |
| O2 | C10 | sing | 1.43Å | 1.42Å | |
| C14 | O3 | sing | 1.43Å | 1.43Å | |
| C11 | C45 | doub | 1.39Å | 1.39Å | Aromatic |
| C43 | C44 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C33 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C45 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C15 | sing | 1.35Å | 1.35Å | |
| C8 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C3 | sing | 1.48Å | 1.47Å | |
| C23 | CL1 | sing | 1.74Å | 1.74Å | |
| C23 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.48Å | 1.47Å | |
| C15 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C40 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C19 | sing | 1.46Å | 1.46Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | C34 | sing | 1.40Å | 1.39Å | Aromatic |
| C38 | C37 | sing | 1.39Å | 1.37Å | Aromatic |
| C40 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C34 | sing | 1.48Å | 1.47Å | |
| C18 | S1 | sing | 1.75Å | 1.74Å | Aromatic |
| C17 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| C17 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C34 | C35 | doub | 1.40Å | 1.39Å | Aromatic |
| C37 | F1 | sing | 1.35Å | 1.36Å | |
| C37 | C36 | doub | 1.39Å | 1.37Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| C33 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | H38 | sing | 1.08Å | 1.08Å | |
| C40 | H39 | sing | 1.08Å | 1.08Å | |
| O6 | H40 | sing | 0.97Å | 0.95Å | |
| C42 | H41 | sing | 1.08Å | 1.08Å | |
| C43 | H42 | sing | 1.08Å | 1.08Å | |
| C44 | H43 | sing | 1.08Å | 1.08Å | |
| C45 | H44 | sing | 1.08Å | 1.08Å | |
| C46 | H45 | sing | 1.08Å | 1.08Å | |
| C47 | H46 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C31 | N2 | 111.9° | 109.4° |
| C31 | C30 | N3 | 110.5° | 109.3° |
| C31 | C30 | H29 | 109.2° | 109.5° |
| C31 | C30 | H30 | 109.2° | 109.5° |
| C30 | C31 | H31 | 108.9° | 109.5° |
| C30 | C31 | H32 | 108.9° | 109.5° |
| C31 | N2 | C26 | 109.7° | 111.0° |
| C31 | N2 | C27 | 110.3° | 110.8° |
| N2 | C31 | H31 | 108.9° | 109.5° |
| N2 | C31 | H32 | 108.8° | 109.5° |
| C30 | N3 | C29 | 111.8° | 111.0° |
| C30 | N3 | C28 | 108.4° | 110.9° |
| N3 | C30 | H29 | 109.2° | 109.5° |
| N3 | C30 | H30 | 109.2° | 109.5° |
| N2 | C26 | C25 | 115.3° | 109.5° |
| C26 | N2 | C27 | 110.9° | 111.0° |
| N2 | C26 | H18 | 108.0° | 109.4° |
| N2 | C26 | H19 | 108.0° | 109.4° |
| C26 | C25 | O4 | 108.6° | 109.5° |
| C26 | C25 | H16 | 109.7° | 109.5° |
| C26 | C25 | H17 | 109.7° | 109.5° |
| C25 | C26 | H18 | 108.0° | 109.5° |
| C25 | C26 | H19 | 108.0° | 109.5° |
| N2 | C27 | C28 | 112.2° | 109.4° |
| N2 | C27 | H21 | 108.8° | 109.5° |
| N2 | C27 | H22 | 108.8° | 109.5° |
| C25 | O4 | C24 | 117.3° | 117.1° |
| O4 | C25 | H16 | 109.7° | 109.4° |
| O4 | C25 | H17 | 109.7° | 109.5° |
| C29 | N3 | C28 | 111.4° | 111.0° |
| N3 | C29 | H26 | 109.5° | 109.5° |
| N3 | C29 | H27 | 109.5° | 109.5° |
| N3 | C29 | H28 | 109.5° | 109.5° |
| N3 | C28 | C27 | 110.9° | 109.3° |
| N3 | C28 | H23 | 109.1° | 109.5° |
| N3 | C28 | H24 | 109.1° | 109.5° |
| C28 | C27 | H21 | 108.7° | 109.4° |
| C28 | C27 | H22 | 108.8° | 109.5° |
| C27 | C28 | H23 | 109.1° | 109.5° |
| C27 | C28 | H24 | 109.1° | 109.5° |
| O5 | C41 | O6 | 121.6° | 120.0° |
| O5 | C41 | C14 | 118.3° | 120.0° |
| C12 | C13 | C14 | 112.6° | 109.5° |
| C13 | C12 | C42 | 120.1° | 120.0° |
| C13 | C12 | C11 | 121.6° | 120.0° |
| C12 | C13 | H10 | 108.7° | 109.5° |
| C12 | C13 | H11 | 108.7° | 109.5° |
| C13 | C14 | C41 | 110.6° | 109.5° |
| C13 | C14 | O3 | 107.0° | 109.5° |
| C14 | C13 | H10 | 108.7° | 109.4° |
| C14 | C13 | H11 | 108.7° | 109.4° |
| C13 | C14 | H12 | 109.1° | 109.5° |
| O4 | C24 | C32 | 123.8° | 119.8° |
| O4 | C24 | C23 | 117.5° | 120.0° |
| O6 | C41 | C14 | 120.1° | 120.0° |
| C41 | O6 | H40 | 109.5° | 117.1° |
| C41 | C14 | O3 | 110.9° | 109.5° |
| C41 | C14 | H12 | 109.0° | 109.4° |
| C24 | C32 | C33 | 120.6° | 120.1° |
| C32 | C24 | C23 | 118.6° | 120.2° |
| C24 | C32 | H33 | 119.7° | 120.0° |
| C32 | C33 | C20 | 120.9° | 119.9° |
| C33 | C32 | H33 | 119.7° | 119.9° |
| C32 | C33 | H34 | 119.5° | 120.0° |
| C42 | C12 | C11 | 118.2° | 120.0° |
| C12 | C42 | C43 | 121.4° | 120.1° |
| C12 | C42 | H41 | 119.3° | 119.9° |
| C12 | C11 | O2 | 116.6° | 120.0° |
| C12 | C11 | C45 | 120.5° | 119.9° |
| C42 | C43 | C44 | 119.3° | 120.1° |
| C43 | C42 | H41 | 119.3° | 120.0° |
| C42 | C43 | H42 | 120.3° | 119.9° |
| C47 | C46 | C9 | 117.5° | 118.6° |
| C46 | C47 | N6 | 123.1° | 119.2° |
| C47 | C46 | H45 | 121.2° | 120.8° |
| C46 | C47 | H46 | 118.4° | 120.4° |
| C46 | C9 | C10 | 124.8° | 120.4° |
| C46 | C9 | N1 | 119.8° | 119.2° |
| C9 | C46 | H45 | 121.2° | 120.7° |
| C47 | N6 | C8 | 115.6° | 120.7° |
| N6 | C47 | H46 | 118.5° | 120.4° |
| C1 | O1 | C2 | 117.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| C24 | C23 | CL1 | 119.1° | 120.0° |
| C24 | C23 | C21 | 121.3° | 120.0° |
| C11 | O2 | C10 | 120.4° | 117.0° |
| O2 | C11 | C45 | 122.8° | 120.1° |
| O2 | C10 | C9 | 110.3° | 109.5° |
| O2 | C10 | H8 | 109.3° | 109.4° |
| O2 | C10 | H9 | 109.3° | 109.5° |
| C14 | O3 | C15 | 117.1° | 117.0° |
| O3 | C14 | H12 | 110.3° | 109.5° |
| C11 | C45 | C44 | 119.6° | 120.0° |
| C11 | C45 | H44 | 120.2° | 120.0° |
| C43 | C44 | C45 | 120.8° | 120.0° |
| C44 | C43 | H42 | 120.4° | 120.0° |
| C43 | C44 | H43 | 119.6° | 120.0° |
| O1 | C2 | C3 | 116.6° | 120.2° |
| O1 | C2 | C7 | 122.9° | 120.1° |
| C33 | C20 | C21 | 119.4° | 119.8° |
| C33 | C20 | C19 | 118.9° | 120.1° |
| C20 | C33 | H34 | 119.6° | 120.0° |
| N6 | C8 | N1 | 124.9° | 121.5° |
| N6 | C8 | C3 | 118.7° | 119.2° |
| C10 | C9 | N1 | 115.4° | 120.4° |
| C9 | C10 | H8 | 109.3° | 109.5° |
| C9 | C10 | H9 | 109.3° | 109.5° |
| C9 | N1 | C8 | 119.1° | 120.8° |
| C45 | C44 | H43 | 119.6° | 120.0° |
| C44 | C45 | H44 | 120.2° | 120.0° |
| O3 | C15 | N5 | 119.4° | 120.5° |
| O3 | C15 | C16 | 119.4° | 120.5° |
| N1 | C8 | C3 | 116.2° | 119.3° |
| C8 | C3 | C2 | 124.0° | 120.2° |
| C8 | C3 | C4 | 117.6° | 120.1° |
| CL1 | C23 | C21 | 119.5° | 120.0° |
| C23 | C21 | C20 | 119.1° | 119.9° |
| C23 | C21 | C22 | 120.1° | 120.0° |
| C3 | C2 | C7 | 120.5° | 119.7° |
| C2 | C3 | C4 | 118.4° | 119.7° |
| C2 | C7 | C6 | 119.6° | 120.1° |
| C2 | C7 | H7 | 120.2° | 120.0° |
| C21 | C20 | C19 | 121.5° | 120.1° |
| C20 | C21 | C22 | 120.8° | 120.1° |
| C20 | C19 | C16 | 125.4° | 123.1° |
| C20 | C19 | C18 | 121.8° | 123.0° |
| N5 | C15 | C16 | 121.3° | 119.1° |
| C15 | N5 | C40 | 117.9° | 121.1° |
| C15 | C16 | C19 | 133.4° | 130.1° |
| C15 | C16 | C17 | 116.8° | 117.7° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| N5 | C40 | N4 | 125.0° | 122.2° |
| N5 | C40 | H39 | 117.5° | 118.8° |
| C21 | C22 | H13 | 109.5° | 109.5° |
| C21 | C22 | H14 | 109.4° | 109.5° |
| C21 | C22 | H15 | 109.5° | 109.5° |
| C7 | C6 | C5 | 120.9° | 120.3° |
| C7 | C6 | H6 | 119.5° | 119.8° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C19 | C16 | C17 | 109.8° | 112.3° |
| C16 | C19 | C18 | 112.8° | 114.0° |
| C16 | C17 | N4 | 122.1° | 119.0° |
| C16 | C17 | S1 | 114.1° | 110.2° |
| C19 | C18 | C34 | 130.1° | 124.5° |
| C19 | C18 | S1 | 112.4° | 111.0° |
| C38 | C39 | C34 | 121.0° | 119.9° |
| C39 | C38 | C37 | 118.0° | 120.0° |
| C39 | C38 | H37 | 121.0° | 120.0° |
| C38 | C39 | H38 | 119.5° | 120.0° |
| C39 | C34 | C18 | 121.6° | 120.2° |
| C39 | C34 | C35 | 118.4° | 119.7° |
| C34 | C39 | H38 | 119.5° | 120.0° |
| C38 | C37 | F1 | 119.3° | 119.8° |
| C38 | C37 | C36 | 123.2° | 120.3° |
| C37 | C38 | H37 | 121.0° | 120.0° |
| C40 | N4 | C17 | 116.9° | 121.1° |
| N4 | C40 | H39 | 117.5° | 119.0° |
| C4 | C5 | C6 | 119.8° | 120.3° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C34 | C18 | S1 | 117.4° | 124.5° |
| C18 | C34 | C35 | 119.9° | 120.1° |
| C18 | S1 | C17 | 90.8° | 92.5° |
| N4 | C17 | S1 | 123.8° | 130.8° |
| C34 | C35 | C36 | 121.2° | 119.8° |
| C34 | C35 | H35 | 119.4° | 120.1° |
| F1 | C37 | C36 | 117.5° | 119.9° |
| C37 | C36 | C35 | 118.2° | 120.2° |
| C37 | C36 | H36 | 120.9° | 119.9° |
| C36 | C35 | H35 | 119.4° | 120.1° |
| C35 | C36 | H36 | 120.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H15 | 109.4° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.5° | 109.5° |
| H26 | C29 | H27 | 109.5° | 109.5° |
| H26 | C29 | H28 | 109.4° | 109.5° |
| H27 | C29 | H28 | 109.5° | 109.4° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H31 | C31 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C31 | N2 | H31 | 120.4° | 120.0° |
| C30 | C31 | N2 | H32 | 120.4° | 120.0° |
| C31 | C30 | N3 | H29 | 120.2° | 119.9° |
| C31 | C30 | N3 | H30 | 120.1° | 120.0° |
| C30 | C31 | N2 | C26 | 174.7° | 176.8° |
| C30 | C31 | N2 | C27 | 52.2° | 59.3° |
| C31 | C30 | N3 | C29 | 175.9° | 176.8° |
| C31 | C30 | N3 | C28 | 61.0° | 59.3° |
| C31 | C30 | H29 | H30 | 119.5° | 120.1° |
| C30 | C31 | H31 | H32 | 118.9° | 120.0° |
| N2 | C31 | C30 | N3 | 58.1° | 58.4° |
| C31 | N2 | C26 | C27 | 122.1° | 123.7° |
| C31 | N2 | C26 | C25 | 153.8° | 160.5° |
| C31 | N2 | C27 | C28 | 51.5° | 59.4° |
| C31 | N2 | C26 | H18 | 32.9° | 79.5° |
| C31 | N2 | C26 | H19 | 85.4° | 40.5° |
| C31 | N2 | C27 | H21 | 171.9° | 179.3° |
| C31 | N2 | C27 | H22 | 68.9° | 60.7° |
| N2 | C31 | C30 | H29 | 178.3° | 61.5° |
| N2 | C31 | C30 | H30 | 62.0° | 178.4° |
| N2 | C31 | H31 | H32 | 118.9° | 120.0° |
| C30 | N3 | C29 | C28 | 121.4° | 123.8° |
| C30 | N3 | C28 | C27 | 60.3° | 59.4° |
| C30 | N3 | C28 | H23 | 179.5° | 60.7° |
| C30 | N3 | C28 | H24 | 59.9° | 179.3° |
| C30 | N3 | C29 | H26 | 180.0° | 176.2° |
| C30 | N3 | C29 | H27 | 60.0° | 56.2° |
| C30 | N3 | C29 | H28 | 60.0° | 63.8° |
| N3 | C30 | H29 | H30 | 119.5° | 120.1° |
| N3 | C30 | C31 | H31 | 178.5° | 61.6° |
| N3 | C30 | C31 | H32 | 62.2° | 178.4° |
| N2 | C26 | C25 | H18 | 120.9° | 120.0° |
| N2 | C26 | C25 | H19 | 120.8° | 120.0° |
| N2 | C26 | C25 | O4 | 74.7° | 63.3° |
| C26 | N2 | C27 | C28 | 173.3° | 176.8° |
| N2 | C26 | C25 | H16 | 45.2° | 56.7° |
| N2 | C26 | C25 | H17 | 165.5° | 176.7° |
| N2 | C26 | H18 | H19 | 117.4° | 119.9° |
| C26 | N2 | C27 | H21 | 66.3° | 56.9° |
| C26 | N2 | C27 | H22 | 52.8° | 63.2° |
| C26 | N2 | C31 | H31 | 64.9° | 63.2° |
| C26 | N2 | C31 | H32 | 54.3° | 56.8° |
| C25 | C26 | N2 | C27 | 84.1° | 75.8° |
| C26 | C25 | O4 | H16 | 119.8° | 120.0° |
| C26 | C25 | O4 | H17 | 119.9° | 120.0° |
| C26 | C25 | O4 | C24 | 177.8° | 180.0° |
| C26 | C25 | H16 | H17 | 120.4° | 120.0° |
| C25 | C26 | H18 | H19 | 117.3° | 120.1° |
| N2 | C27 | C28 | N3 | 56.7° | 58.5° |
| N2 | C27 | C28 | H21 | 120.4° | 119.9° |
| N2 | C27 | C28 | H22 | 120.4° | 120.1° |
| C27 | N2 | C26 | H18 | 155.0° | 44.2° |
| C27 | N2 | C26 | H19 | 36.7° | 164.2° |
| N2 | C27 | H21 | H22 | 118.7° | 120.1° |
| N2 | C27 | C28 | H23 | 176.9° | 61.5° |
| N2 | C27 | C28 | H24 | 63.5° | 178.4° |
| C27 | N2 | C31 | H31 | 172.6° | 60.7° |
| C27 | N2 | C31 | H32 | 68.1° | 179.3° |
| C25 | O4 | C24 | C32 | 5.1° | 0.1° |
| C25 | O4 | C24 | C23 | 175.8° | 180.0° |
| O4 | C25 | H16 | H17 | 120.4° | 120.0° |
| O4 | C25 | C26 | H18 | 164.5° | 176.7° |
| O4 | C25 | C26 | H19 | 46.1° | 56.6° |
| C29 | N3 | C28 | C27 | 176.4° | 176.8° |
| C29 | N3 | C28 | H23 | 56.2° | 63.2° |
| C29 | N3 | C28 | H24 | 63.4° | 56.8° |
| N3 | C29 | H26 | H27 | 120.0° | 120.0° |
| N3 | C29 | H26 | H28 | 120.0° | 120.0° |
| N3 | C29 | H27 | H28 | 120.0° | 120.0° |
| C29 | N3 | C30 | H29 | 55.7° | 63.2° |
| C29 | N3 | C30 | H30 | 64.0° | 56.8° |
| N3 | C28 | C27 | H23 | 120.2° | 120.0° |
| N3 | C28 | C27 | H24 | 120.2° | 119.9° |
| N3 | C28 | C27 | H21 | 177.1° | 178.4° |
| N3 | C28 | C27 | H22 | 63.7° | 61.6° |
| N3 | C28 | H23 | H24 | 119.3° | 120.0° |
| C28 | N3 | C29 | H26 | 58.6° | 60.1° |
| C28 | N3 | C29 | H27 | 178.6° | 180.0° |
| C28 | N3 | C29 | H28 | 61.4° | 60.0° |
| C28 | N3 | C30 | H29 | 178.8° | 60.6° |
| C28 | N3 | C30 | H30 | 59.1° | 179.3° |
| C28 | C27 | H21 | H22 | 118.7° | 120.0° |
| C27 | C28 | H23 | H24 | 119.3° | 120.1° |
| O5 | C41 | C14 | C13 | 79.7° | 115.0° |
| O5 | C41 | O6 | C14 | 177.6° | 180.0° |
| O5 | C41 | C14 | O3 | 161.8° | 5.0° |
| O5 | C41 | C14 | H12 | 40.2° | 125.0° |
| O5 | C41 | O6 | H40 | 0.0° | 0.1° |
| C12 | C13 | C14 | H10 | 120.5° | 120.0° |
| C12 | C13 | C14 | H11 | 120.5° | 120.0° |
| C12 | C13 | C14 | C41 | 177.1° | 175.0° |
| C13 | C12 | C42 | C11 | 179.2° | 180.0° |
| C13 | C12 | C42 | C43 | 180.0° | 180.0° |
| C13 | C12 | C11 | O2 | 1.3° | 0.1° |
| C12 | C13 | C14 | O3 | 62.1° | 65.0° |
| C13 | C12 | C11 | C45 | 179.0° | 179.7° |
| C12 | C13 | H10 | H11 | 118.5° | 120.1° |
| C12 | C13 | C14 | H12 | 57.2° | 55.0° |
| C13 | C12 | C42 | H41 | 0.0° | 0.1° |
| C13 | C14 | C41 | O6 | 102.7° | 65.0° |
| C13 | C14 | C41 | O3 | 118.5° | 120.0° |
| C13 | C14 | C41 | H12 | 119.9° | 120.0° |
| C14 | C13 | C12 | C42 | 105.9° | 95.0° |
| C14 | C13 | C12 | C11 | 75.0° | 85.0° |
| C13 | C14 | O3 | H12 | 118.5° | 120.0° |
| C13 | C14 | O3 | C15 | 178.3° | 150.0° |
| C14 | C13 | H10 | H11 | 118.6° | 119.9° |
| O4 | C24 | C32 | C23 | 179.1° | 180.0° |
| O4 | C24 | C32 | C33 | 179.6° | 179.7° |
| O4 | C24 | C23 | CL1 | 1.2° | 0.0° |
| O4 | C24 | C23 | C21 | 179.8° | 179.9° |
| C24 | O4 | C25 | H16 | 57.9° | 60.0° |
| C24 | O4 | C25 | H17 | 62.4° | 60.0° |
| O4 | C24 | C32 | H33 | 0.4° | 0.0° |
| O6 | C41 | C14 | O3 | 15.9° | 175.0° |
| O6 | C41 | C14 | H12 | 137.4° | 55.0° |
| C41 | C14 | O3 | H12 | 120.8° | 120.0° |
| C41 | C14 | O3 | C15 | 61.0° | 90.0° |
| C41 | C14 | C13 | H10 | 62.5° | 65.0° |
| C41 | C14 | C13 | H11 | 56.6° | 55.0° |
| C14 | C41 | O6 | H40 | 177.6° | 180.0° |
| C24 | C32 | C33 | H33 | 180.0° | 179.7° |
| C24 | C32 | C33 | C20 | 2.2° | 0.6° |
| C32 | C24 | C23 | CL1 | 179.7° | 180.0° |
| C32 | C24 | C23 | C21 | 1.0° | 0.1° |
| C24 | C32 | C33 | H34 | 177.8° | 180.0° |
| C33 | C32 | C24 | C23 | 1.3° | 0.3° |
| C32 | C33 | C20 | H34 | 180.0° | 179.4° |
| C32 | C33 | C20 | C21 | 2.8° | 0.6° |
| C32 | C33 | C20 | C19 | 177.2° | 179.8° |
| C12 | C42 | C43 | H41 | 180.0° | 179.9° |
| C42 | C12 | C11 | O2 | 179.6° | 179.9° |
| C42 | C12 | C11 | C45 | 1.9° | 0.3° |
| C12 | C42 | C43 | C44 | 0.6° | 0.1° |
| C42 | C12 | C13 | H10 | 14.6° | 25.0° |
| C42 | C12 | C13 | H11 | 133.6° | 145.1° |
| C12 | C42 | C43 | H42 | 179.4° | 180.0° |
| C11 | C12 | C42 | C43 | 0.8° | 0.0° |
| C12 | C11 | O2 | C45 | 177.7° | 179.6° |
| C12 | C11 | O2 | C10 | 173.0° | 179.7° |
| C12 | C11 | C45 | C44 | 2.7° | 0.6° |
| C11 | C12 | C13 | H10 | 164.6° | 155.0° |
| C11 | C12 | C13 | H11 | 45.5° | 34.9° |
| C11 | C12 | C42 | H41 | 179.2° | 179.9° |
| C12 | C11 | C45 | H44 | 177.4° | 179.8° |
| C42 | C43 | C44 | H42 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 1.4° | 0.2° |
| C42 | C43 | C44 | H43 | 178.6° | 180.0° |
| C47 | C46 | C9 | H45 | 180.0° | 179.6° |
| C46 | C47 | N6 | H46 | 180.0° | 179.8° |
| C46 | C47 | N6 | C8 | 1.9° | 0.5° |
| C47 | C46 | C9 | C10 | 179.3° | 180.0° |
| C47 | C46 | C9 | N1 | 0.8° | 0.0° |
| C9 | C46 | C47 | N6 | 0.3° | 0.3° |
| C46 | C9 | C10 | O2 | 6.1° | 0.0° |
| C46 | C9 | C10 | N1 | 179.9° | 180.0° |
| C46 | C9 | N1 | C8 | 0.2° | 0.1° |
| C46 | C9 | C10 | H8 | 114.0° | 120.0° |
| C46 | C9 | C10 | H9 | 126.3° | 120.0° |
| C9 | C46 | C47 | H46 | 179.7° | 180.0° |
| C47 | N6 | C8 | N1 | 2.6° | 0.5° |
| C47 | N6 | C8 | C3 | 177.6° | 179.7° |
| N6 | C47 | C46 | H45 | 179.7° | 179.9° |
| C1 | O1 | C2 | C3 | 165.6° | 180.0° |
| C1 | O1 | C2 | C7 | 13.0° | 0.2° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 119.9° |
| C24 | C23 | CL1 | C21 | 178.7° | 179.9° |
| C24 | C23 | C21 | C20 | 1.7° | 0.1° |
| C24 | C23 | C21 | C22 | 179.8° | 179.9° |
| C23 | C24 | C32 | H33 | 178.7° | 180.0° |
| C11 | O2 | C10 | C9 | 174.7° | 179.9° |
| O2 | C11 | C45 | C44 | 179.8° | 179.8° |
| C11 | O2 | C10 | H8 | 65.2° | 60.0° |
| C11 | O2 | C10 | H9 | 54.6° | 59.9° |
| O2 | C11 | C45 | H44 | 0.2° | 0.1° |
| C10 | O2 | C11 | C45 | 4.7° | 0.1° |
| O2 | C10 | C9 | H8 | 120.1° | 120.0° |
| O2 | C10 | C9 | H9 | 120.1° | 120.0° |
| O2 | C10 | C9 | N1 | 174.0° | 180.0° |
| O2 | C10 | H8 | H9 | 119.7° | 119.9° |
| C14 | O3 | C15 | N5 | 5.6° | 0.1° |
| C14 | O3 | C15 | C16 | 174.9° | 179.7° |
| O3 | C14 | C13 | H10 | 58.4° | 55.0° |
| O3 | C14 | C13 | H11 | 177.5° | 175.0° |
| C11 | C45 | C44 | C43 | 2.4° | 0.5° |
| C11 | C45 | C44 | H44 | 180.0° | 179.7° |
| C11 | C45 | C44 | H43 | 177.6° | 179.7° |
| C43 | C44 | C45 | H43 | 180.0° | 179.8° |
| C44 | C43 | C42 | H41 | 179.4° | 180.0° |
| C43 | C44 | C45 | H44 | 177.6° | 179.8° |
| O1 | C2 | C3 | C8 | 1.5° | 0.0° |
| O1 | C2 | C3 | C7 | 178.6° | 179.8° |
| O1 | C2 | C3 | C4 | 179.5° | 180.0° |
| O1 | C2 | C7 | C6 | 179.8° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 59.9° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C7 | H7 | 0.2° | 0.1° |
| C33 | C20 | C21 | C23 | 2.5° | 0.4° |
| C33 | C20 | C21 | C19 | 174.2° | 179.6° |
| C33 | C20 | C21 | C22 | 179.0° | 179.7° |
| C33 | C20 | C19 | C16 | 69.9° | 89.7° |
| C33 | C20 | C19 | C18 | 109.5° | 90.4° |
| C20 | C33 | C32 | H33 | 177.8° | 179.7° |
| N6 | C8 | N1 | C9 | 1.6° | 0.2° |
| N6 | C8 | N1 | C3 | 175.1° | 179.8° |
| N6 | C8 | C3 | C2 | 38.1° | 0.3° |
| N6 | C8 | C3 | C4 | 139.9° | 179.8° |
| C8 | N6 | C47 | H46 | 178.1° | 179.7° |
| C10 | C9 | N1 | C8 | 179.9° | 180.0° |
| C9 | C10 | H8 | H9 | 119.6° | 120.0° |
| C10 | C9 | C46 | H45 | 0.7° | 0.4° |
| C9 | N1 | C8 | C3 | 176.7° | 180.0° |
| N1 | C9 | C10 | H8 | 65.9° | 59.9° |
| N1 | C9 | C10 | H9 | 53.8° | 60.1° |
| N1 | C9 | C46 | H45 | 179.2° | 179.6° |
| C45 | C44 | C43 | H42 | 178.6° | 179.7° |
| O3 | C15 | N5 | C16 | 179.5° | 179.8° |
| O3 | C15 | N5 | C40 | 178.3° | 179.7° |
| O3 | C15 | C16 | C19 | 3.3° | 0.1° |
| O3 | C15 | C16 | C17 | 177.9° | 180.0° |
| C15 | O3 | C14 | H12 | 59.8° | 30.0° |
| N1 | C8 | C3 | C2 | 146.5° | 179.9° |
| N1 | C8 | C3 | C4 | 35.5° | 0.0° |
| C8 | C3 | C2 | C4 | 178.0° | 180.0° |
| C8 | C3 | C2 | C7 | 179.9° | 179.7° |
| C8 | C3 | C4 | C5 | 178.9° | 180.0° |
| C8 | C3 | C4 | H4 | 1.1° | 0.1° |
| CL1 | C23 | C21 | C20 | 179.7° | 180.0° |
| CL1 | C23 | C21 | C22 | 1.2° | 0.0° |
| C23 | C21 | C20 | C22 | 178.5° | 180.0° |
| C23 | C21 | C20 | C19 | 176.7° | 180.0° |
| C23 | C21 | C22 | H13 | 90.7° | 90.0° |
| C23 | C21 | C22 | H14 | 149.2° | 30.0° |
| C23 | C21 | C22 | H15 | 29.3° | 150.0° |
| C3 | C2 | C7 | C6 | 1.7° | 0.5° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C3 | C2 | C7 | H7 | 178.3° | 179.8° |
| C7 | C2 | C3 | C4 | 1.9° | 0.2° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | C5 | 0.3° | 0.5° |
| C2 | C7 | C6 | H6 | 179.7° | 179.6° |
| C21 | C20 | C19 | C16 | 115.8° | 89.9° |
| C21 | C20 | C19 | C18 | 64.7° | 90.0° |
| C20 | C21 | C22 | H13 | 90.8° | 90.0° |
| C20 | C21 | C22 | H14 | 29.2° | 149.9° |
| C20 | C21 | C22 | H15 | 149.2° | 30.0° |
| C21 | C20 | C33 | H34 | 177.2° | 180.0° |
| C20 | C19 | C16 | C15 | 0.9° | 0.1° |
| C19 | C20 | C21 | C22 | 4.8° | 0.0° |
| C20 | C19 | C16 | C18 | 179.5° | 179.9° |
| C20 | C19 | C16 | C17 | 178.0° | 180.0° |
| C20 | C19 | C18 | C34 | 4.8° | 0.0° |
| C20 | C19 | C18 | S1 | 177.9° | 179.9° |
| C19 | C20 | C33 | H34 | 2.8° | 0.3° |
| N5 | C15 | C16 | C19 | 176.2° | 179.7° |
| N5 | C15 | C16 | C17 | 2.6° | 0.2° |
| C15 | N5 | C40 | N4 | 1.6° | 0.6° |
| C15 | N5 | C40 | H39 | 178.4° | 179.7° |
| C16 | C15 | N5 | C40 | 2.2° | 0.5° |
| C15 | C16 | C19 | C17 | 178.9° | 180.0° |
| C15 | C16 | C19 | C18 | 178.5° | 180.0° |
| C15 | C16 | C17 | N4 | 2.4° | 0.0° |
| C15 | C16 | C17 | S1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 179.9° |
| N5 | C40 | N4 | H39 | 180.0° | 179.6° |
| N5 | C40 | N4 | C17 | 1.4° | 0.4° |
| C21 | C22 | H13 | H14 | 120.0° | 120.1° |
| C21 | C22 | H13 | H15 | 120.0° | 120.0° |
| C21 | C22 | H14 | H15 | 120.0° | 120.0° |
| C7 | C6 | C5 | C4 | 0.8° | 0.3° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C7 | C6 | C5 | H5 | 179.2° | 179.7° |
| C16 | C19 | C18 | C34 | 174.6° | 179.9° |
| C16 | C19 | C18 | S1 | 2.6° | 0.0° |
| C19 | C16 | C17 | N4 | 176.7° | 180.0° |
| C19 | C16 | C17 | S1 | 1.4° | 0.0° |
| C17 | C16 | C19 | C18 | 2.6° | 0.0° |
| C16 | C17 | N4 | C40 | 1.8° | 0.1° |
| C16 | C17 | S1 | C18 | 0.0° | 0.0° |
| C16 | C17 | N4 | S1 | 177.9° | 180.0° |
| C19 | C18 | C34 | C39 | 43.6° | 130.3° |
| C19 | C18 | C34 | S1 | 177.2° | 179.9° |
| C19 | C18 | S1 | C17 | 1.6° | 0.0° |
| C19 | C18 | C34 | C35 | 138.7° | 50.0° |
| C38 | C39 | C34 | H38 | 180.0° | 179.5° |
| C39 | C38 | C37 | H37 | 180.0° | 179.8° |
| C38 | C39 | C34 | C18 | 178.9° | 179.7° |
| C38 | C39 | C34 | C35 | 1.1° | 0.5° |
| C39 | C38 | C37 | F1 | 179.7° | 179.7° |
| C39 | C38 | C37 | C36 | 0.2° | 0.3° |
| C34 | C39 | C38 | C37 | 0.4° | 0.5° |
| C39 | C34 | C18 | C35 | 177.8° | 179.8° |
| C39 | C34 | C18 | S1 | 133.6° | 49.6° |
| C39 | C34 | C35 | C36 | 1.5° | 0.3° |
| C39 | C34 | C35 | H35 | 178.5° | 179.7° |
| C34 | C39 | C38 | H37 | 179.6° | 179.7° |
| C38 | C37 | F1 | C36 | 179.6° | 180.0° |
| C38 | C37 | C36 | C35 | 0.5° | 0.0° |
| C38 | C37 | C36 | H36 | 179.5° | 180.0° |
| C37 | C38 | C39 | H38 | 179.6° | 180.0° |
| C40 | N4 | C17 | S1 | 179.7° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.2° | 179.9° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| C5 | C6 | C7 | H7 | 179.7° | 179.8° |
| C34 | C18 | S1 | C17 | 176.1° | 180.0° |
| C18 | C34 | C35 | C36 | 179.4° | 180.0° |
| C18 | C34 | C35 | H35 | 0.6° | 0.0° |
| C18 | C34 | C39 | H38 | 1.1° | 0.2° |
| C18 | S1 | C17 | N4 | 178.1° | 180.0° |
| S1 | C18 | C34 | C35 | 44.2° | 130.1° |
| C17 | N4 | C40 | H39 | 178.6° | 180.0° |
| C34 | C35 | C36 | C37 | 1.2° | 0.0° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | H36 | 178.8° | 180.0° |
| C35 | C34 | C39 | H38 | 178.9° | 180.0° |
| F1 | C37 | C36 | C35 | 179.9° | 180.0° |
| F1 | C37 | C36 | H36 | 0.1° | 0.0° |
| F1 | C37 | C38 | H37 | 0.3° | 0.1° |
| C37 | C36 | C35 | H36 | 180.0° | 180.0° |
| C37 | C36 | C35 | H35 | 178.8° | 180.0° |
| C36 | C37 | C38 | H37 | 179.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H5 | C5 | C6 | H6 | 0.8° | 0.1° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H10 | C13 | C14 | H12 | 177.7° | 175.0° |
| H11 | C13 | C14 | H12 | 63.3° | 65.0° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
| H16 | C25 | C26 | H18 | 75.7° | 63.3° |
| H16 | C25 | C26 | H19 | 166.0° | 176.6° |
| H17 | C25 | C26 | H18 | 44.6° | 56.7° |
| H17 | C25 | C26 | H19 | 73.7° | 63.4° |
| H21 | C27 | C28 | H23 | 62.7° | 58.4° |
| H21 | C27 | C28 | H24 | 56.9° | 61.7° |
| H22 | C27 | C28 | H23 | 56.5° | 178.4° |
| H22 | C27 | C28 | H24 | 176.1° | 58.4° |
| H26 | C29 | H27 | H28 | 120.0° | 120.0° |
| H29 | C30 | C31 | H31 | 61.3° | 178.5° |
| H29 | C30 | C31 | H32 | 58.0° | 58.4° |
| H30 | C30 | C31 | H31 | 58.4° | 58.4° |
| H30 | C30 | C31 | H32 | 177.7° | 61.6° |
| H33 | C32 | C33 | H34 | 2.2° | 0.3° |
| H35 | C35 | C36 | H36 | 1.2° | 0.0° |
| H37 | C38 | C39 | H38 | 0.4° | 0.2° |
| H41 | C42 | C43 | H42 | 0.6° | 0.1° |
| H42 | C43 | C44 | H43 | 1.4° | 0.1° |
| H43 | C44 | C45 | H44 | 2.4° | 0.0° |
| H45 | C46 | C47 | H46 | 0.3° | 0.3° |
