UJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C22 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C32 | C22 | sing | 1.53Å | 1.52Å | |
| N20 | C22 | sing | 1.47Å | 1.50Å | |
| N20 | C17 | sing | 1.47Å | 1.50Å | |
| C19 | C17 | sing | 1.53Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C27 | C21 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C16 | O18 | doub | 1.21Å | 1.22Å | |
| C16 | N6 | sing | 1.35Å | 1.39Å | |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| C5 | C3 | sing | 1.53Å | 1.52Å | |
| C13 | S12 | sing | 1.76Å | 1.72Å | Aromatic |
| C13 | C14 | doub | 1.33Å | 1.38Å | Aromatic |
| N6 | C4 | sing | 1.47Å | 1.46Å | |
| S12 | C11 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| O9 | C7 | doub | 1.21Å | 1.22Å | |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | N8 | sing | 1.35Å | 1.38Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C33 | sing | 1.38Å | 1.36Å | |
| C11 | C15 | doub | 1.33Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.47Å | |
| N34 | C33 | doub | 1.31Å | 1.32Å | Aromatic |
| N34 | C35 | sing | 1.36Å | 1.37Å | Aromatic |
| N8 | C10 | sing | 1.46Å | 1.45Å | |
| C33 | O37 | sing | 1.34Å | 1.36Å | Aromatic |
| C35 | C38 | doub | 1.40Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.37Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| O37 | C36 | sing | 1.35Å | 1.36Å | Aromatic |
| C36 | C41 | doub | 1.38Å | 1.37Å | Aromatic |
| C39 | CL4 | sing | 1.74Å | 1.74Å | |
| C39 | C40 | doub | 1.39Å | 1.38Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N20 | H17 | sing | 1.01Å | 1.00Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.08Å | 1.08Å | |
| C40 | H42 | sing | 1.08Å | 1.08Å | |
| C41 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | C31 | 110.5° | 109.5° |
| C30 | C29 | C28 | 111.8° | 109.5° |
| C30 | C29 | H33 | 108.9° | 109.5° |
| C30 | C29 | H34 | 108.9° | 109.5° |
| C29 | C30 | H35 | 109.2° | 109.4° |
| C29 | C30 | H36 | 109.2° | 109.4° |
| C30 | C31 | C32 | 112.6° | 109.5° |
| C31 | C30 | H35 | 109.2° | 109.5° |
| C31 | C30 | H36 | 109.2° | 109.5° |
| C30 | C31 | H37 | 108.7° | 109.5° |
| C30 | C31 | H38 | 108.7° | 109.5° |
| C29 | C28 | C22 | 111.0° | 109.5° |
| C29 | C28 | H31 | 109.1° | 109.4° |
| C29 | C28 | H32 | 109.1° | 109.5° |
| C28 | C29 | H33 | 108.9° | 109.5° |
| C28 | C29 | H34 | 108.9° | 109.4° |
| C28 | C22 | C32 | 109.5° | 109.5° |
| C28 | C22 | N20 | 109.6° | 109.5° |
| C28 | C22 | H20 | 108.9° | 109.4° |
| C22 | C28 | H31 | 109.1° | 109.4° |
| C22 | C28 | H32 | 109.1° | 109.5° |
| C31 | C32 | C22 | 111.4° | 109.5° |
| C32 | C31 | H37 | 108.7° | 109.5° |
| C32 | C31 | H38 | 108.7° | 109.5° |
| C31 | C32 | H39 | 109.0° | 109.5° |
| C31 | C32 | H40 | 109.0° | 109.5° |
| C32 | C22 | N20 | 111.1° | 109.4° |
| C32 | C22 | H20 | 108.8° | 109.5° |
| C22 | C32 | H39 | 109.0° | 109.5° |
| C22 | C32 | H40 | 109.0° | 109.5° |
| C22 | N20 | C17 | 115.6° | 111.0° |
| C22 | N20 | H17 | 107.9° | 111.0° |
| N20 | C22 | H20 | 109.0° | 109.5° |
| N20 | C17 | C19 | 108.1° | 109.5° |
| N20 | C17 | C16 | 108.3° | 109.5° |
| N20 | C17 | H14 | 110.8° | 109.5° |
| C17 | N20 | H17 | 107.9° | 111.0° |
| C17 | C19 | C21 | 113.5° | 109.5° |
| C19 | C17 | C16 | 108.2° | 109.5° |
| C19 | C17 | H14 | 110.7° | 109.5° |
| C17 | C19 | H15 | 108.4° | 109.5° |
| C17 | C19 | H16 | 108.4° | 109.5° |
| C19 | C21 | C27 | 111.4° | 109.5° |
| C19 | C21 | C23 | 109.8° | 109.5° |
| C21 | C19 | H15 | 108.4° | 109.4° |
| C21 | C19 | H16 | 108.4° | 109.5° |
| C19 | C21 | H19 | 108.4° | 109.5° |
| C17 | C16 | O18 | 118.9° | 120.0° |
| C17 | C16 | N6 | 117.1° | 120.0° |
| C16 | C17 | H14 | 110.7° | 109.5° |
| C21 | C27 | C26 | 112.4° | 109.5° |
| C27 | C21 | C23 | 110.7° | 109.4° |
| C27 | C21 | H19 | 108.3° | 109.5° |
| C21 | C27 | H29 | 108.7° | 109.5° |
| C21 | C27 | H30 | 108.7° | 109.4° |
| C27 | C26 | C25 | 111.3° | 109.5° |
| C27 | C26 | H27 | 109.0° | 109.5° |
| C27 | C26 | H28 | 109.0° | 109.5° |
| C26 | C27 | H29 | 108.8° | 109.5° |
| C26 | C27 | H30 | 108.8° | 109.5° |
| C21 | C23 | C24 | 114.2° | 109.5° |
| C23 | C21 | H19 | 108.3° | 109.4° |
| C21 | C23 | H21 | 108.3° | 109.4° |
| C21 | C23 | H22 | 108.2° | 109.5° |
| C23 | C24 | C25 | 112.0° | 109.5° |
| C24 | C23 | H21 | 108.3° | 109.5° |
| C24 | C23 | H22 | 108.3° | 109.5° |
| C23 | C24 | H23 | 108.9° | 109.5° |
| C23 | C24 | H24 | 108.9° | 109.5° |
| C26 | C25 | C24 | 112.7° | 109.5° |
| C26 | C25 | H25 | 108.6° | 109.5° |
| C26 | C25 | H26 | 108.7° | 109.4° |
| C25 | C26 | H27 | 109.0° | 109.4° |
| C25 | C26 | H28 | 109.0° | 109.5° |
| C25 | C24 | H23 | 108.9° | 109.5° |
| C25 | C24 | H24 | 108.8° | 109.5° |
| C24 | C25 | H25 | 108.7° | 109.4° |
| C24 | C25 | H26 | 108.6° | 109.5° |
| O18 | C16 | N6 | 123.9° | 120.0° |
| C16 | N6 | C5 | 122.6° | 120.9° |
| C16 | N6 | C4 | 116.1° | 120.9° |
| N6 | C5 | C3 | 113.9° | 108.5° |
| C5 | N6 | C4 | 121.2° | 118.2° |
| N6 | C5 | H6 | 108.4° | 109.6° |
| N6 | C5 | H7 | 108.4° | 109.6° |
| C5 | C3 | N1 | 111.6° | 109.3° |
| C5 | C3 | H3 | 109.0° | 109.5° |
| C5 | C3 | H4 | 109.0° | 109.5° |
| C3 | C5 | H6 | 108.3° | 109.6° |
| C3 | C5 | H7 | 108.3° | 109.7° |
| S12 | C13 | C14 | 111.2° | 109.6° |
| C13 | S12 | C11 | 92.5° | 91.0° |
| S12 | C13 | H11 | 124.4° | 125.2° |
| C13 | C14 | C15 | 112.6° | 114.9° |
| C14 | C13 | H11 | 124.4° | 125.2° |
| C13 | C14 | H12 | 123.7° | 122.5° |
| N6 | C4 | C7 | 107.0° | 109.6° |
| N6 | C4 | C2 | 111.4° | 108.6° |
| N6 | C4 | H5 | 110.0° | 109.8° |
| S12 | C11 | C15 | 110.7° | 109.6° |
| S12 | C11 | C10 | 120.2° | 125.2° |
| C3 | N1 | C2 | 121.5° | 111.3° |
| C3 | N1 | C33 | 119.3° | 111.0° |
| N1 | C3 | H3 | 108.9° | 109.5° |
| N1 | C3 | H4 | 108.9° | 109.5° |
| C14 | C15 | C11 | 113.0° | 114.9° |
| C15 | C14 | H12 | 123.7° | 122.5° |
| C14 | C15 | H13 | 123.5° | 122.6° |
| O9 | C7 | C4 | 123.1° | 120.1° |
| O9 | C7 | N8 | 122.7° | 119.9° |
| C7 | C4 | C2 | 109.9° | 109.6° |
| C4 | C7 | N8 | 114.2° | 120.0° |
| C7 | C4 | H5 | 109.3° | 109.6° |
| C4 | C2 | N1 | 110.3° | 109.3° |
| C4 | C2 | H1 | 109.2° | 109.5° |
| C4 | C2 | H2 | 109.3° | 109.5° |
| C2 | C4 | H5 | 109.2° | 109.6° |
| C7 | N8 | C10 | 119.7° | 120.0° |
| C7 | N8 | H8 | 120.1° | 120.0° |
| C2 | N1 | C33 | 119.2° | 110.9° |
| N1 | C2 | H1 | 109.3° | 109.5° |
| N1 | C2 | H2 | 109.3° | 109.5° |
| N1 | C33 | N34 | 129.4° | 125.0° |
| N1 | C33 | O37 | 116.9° | 124.9° |
| C15 | C11 | C10 | 129.1° | 125.2° |
| C11 | C15 | H13 | 123.5° | 122.5° |
| C11 | C10 | N8 | 109.6° | 109.5° |
| C11 | C10 | H9 | 109.5° | 109.5° |
| C11 | C10 | H10 | 109.4° | 109.4° |
| C33 | N34 | C35 | 104.4° | 108.7° |
| N34 | C33 | O37 | 113.6° | 110.1° |
| N34 | C35 | C38 | 130.3° | 133.6° |
| N34 | C35 | C36 | 109.8° | 106.6° |
| C10 | N8 | H8 | 120.2° | 120.0° |
| N8 | C10 | H9 | 109.4° | 109.5° |
| N8 | C10 | H10 | 109.4° | 109.5° |
| C33 | O37 | C36 | 104.9° | 108.2° |
| C38 | C35 | C36 | 119.9° | 119.7° |
| C35 | C38 | C39 | 116.5° | 119.7° |
| C35 | C38 | H41 | 121.7° | 120.1° |
| C35 | C36 | O37 | 107.4° | 106.4° |
| C35 | C36 | C41 | 125.2° | 119.9° |
| C38 | C39 | CL4 | 118.0° | 119.8° |
| C38 | C39 | C40 | 121.5° | 120.4° |
| C39 | C38 | H41 | 121.8° | 120.1° |
| O37 | C36 | C41 | 127.4° | 133.8° |
| C36 | C41 | C40 | 113.4° | 119.9° |
| C36 | C41 | H43 | 123.3° | 120.0° |
| CL4 | C39 | C40 | 120.4° | 119.8° |
| C39 | C40 | C41 | 123.4° | 120.5° |
| C39 | C40 | H42 | 118.3° | 119.7° |
| C41 | C40 | H42 | 118.3° | 119.8° |
| C40 | C41 | H43 | 123.3° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.8° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.4° |
| H23 | C24 | H24 | 109.4° | 109.4° |
| H25 | C25 | H26 | 109.5° | 109.5° |
| H27 | C26 | H28 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.5° | 109.5° |
| H31 | C28 | H32 | 109.5° | 109.5° |
| H33 | C29 | H34 | 109.5° | 109.4° |
| H35 | C30 | H36 | 109.4° | 109.5° |
| H37 | C31 | H38 | 109.5° | 109.5° |
| H39 | C32 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | C31 | H35 | 120.2° | 120.0° |
| C29 | C30 | C31 | H36 | 120.2° | 120.0° |
| C30 | C29 | C28 | H33 | 120.4° | 120.1° |
| C30 | C29 | C28 | H34 | 120.3° | 120.0° |
| C30 | C29 | C28 | C22 | 58.0° | 60.0° |
| C29 | C30 | C31 | C32 | 52.5° | 60.0° |
| C30 | C29 | C28 | H31 | 178.2° | 60.0° |
| C30 | C29 | C28 | H32 | 62.2° | 180.0° |
| C30 | C29 | H33 | H34 | 118.9° | 120.0° |
| C29 | C30 | H35 | H36 | 119.5° | 119.9° |
| C29 | C30 | C31 | H37 | 173.0° | 180.0° |
| C29 | C30 | C31 | H38 | 68.0° | 60.0° |
| C31 | C30 | C29 | C28 | 54.0° | 60.0° |
| C30 | C31 | C32 | H37 | 120.5° | 120.0° |
| C30 | C31 | C32 | H38 | 120.5° | 120.0° |
| C30 | C31 | C32 | C22 | 54.5° | 60.0° |
| C31 | C30 | C29 | H33 | 66.3° | 180.0° |
| C31 | C30 | C29 | H34 | 174.4° | 60.0° |
| C31 | C30 | H35 | H36 | 119.5° | 120.1° |
| C30 | C31 | H37 | H38 | 118.6° | 120.0° |
| C30 | C31 | C32 | H39 | 65.8° | 180.0° |
| C30 | C31 | C32 | H40 | 174.8° | 60.0° |
| C29 | C28 | C22 | H31 | 120.2° | 120.0° |
| C29 | C28 | C22 | H32 | 120.2° | 120.0° |
| C29 | C28 | C22 | C32 | 58.2° | 60.0° |
| C29 | C28 | C22 | N20 | 179.7° | 180.0° |
| C29 | C28 | C22 | H20 | 60.6° | 60.0° |
| C29 | C28 | H31 | H32 | 119.3° | 120.0° |
| C28 | C29 | H33 | H34 | 119.0° | 120.0° |
| C28 | C29 | C30 | H35 | 66.1° | 60.1° |
| C28 | C29 | C30 | H36 | 174.2° | 180.0° |
| C28 | C22 | C32 | C31 | 56.5° | 60.0° |
| C28 | C22 | C32 | N20 | 121.1° | 120.0° |
| C28 | C22 | C32 | H20 | 118.9° | 120.0° |
| C28 | C22 | N20 | H20 | 119.0° | 120.0° |
| C28 | C22 | N20 | C17 | 162.2° | 153.9° |
| C28 | C22 | N20 | H17 | 41.3° | 30.0° |
| C22 | C28 | H31 | H32 | 119.3° | 120.0° |
| C22 | C28 | C29 | H33 | 62.4° | 180.0° |
| C22 | C28 | C29 | H34 | 178.3° | 60.0° |
| C28 | C22 | C32 | H39 | 63.8° | 180.0° |
| C28 | C22 | C32 | H40 | 176.8° | 60.0° |
| C31 | C32 | C22 | H39 | 120.3° | 120.0° |
| C31 | C32 | C22 | H40 | 120.3° | 120.0° |
| C31 | C32 | C22 | N20 | 177.6° | 180.0° |
| C31 | C32 | C22 | H20 | 62.4° | 60.0° |
| C32 | C31 | C30 | H35 | 67.7° | 60.0° |
| C32 | C31 | C30 | H36 | 172.7° | 180.0° |
| C32 | C31 | H37 | H38 | 118.6° | 120.0° |
| C31 | C32 | H39 | H40 | 119.1° | 120.0° |
| C32 | C22 | N20 | H20 | 119.9° | 120.0° |
| C32 | C22 | N20 | C17 | 76.7° | 86.1° |
| C32 | C22 | N20 | H17 | 162.4° | 150.0° |
| C32 | C22 | C28 | H31 | 178.4° | 60.0° |
| C32 | C22 | C28 | H32 | 62.0° | 180.0° |
| C22 | C32 | C31 | H37 | 175.0° | 180.0° |
| C22 | C32 | C31 | H38 | 66.0° | 60.0° |
| C22 | C32 | H39 | H40 | 119.1° | 120.0° |
| C22 | N20 | C17 | H17 | 120.9° | 123.9° |
| C22 | N20 | C17 | C19 | 163.5° | 158.7° |
| C22 | N20 | C17 | C16 | 46.5° | 81.3° |
| C22 | N20 | C17 | H14 | 75.1° | 38.8° |
| N20 | C22 | C28 | H31 | 59.5° | 60.0° |
| N20 | C22 | C28 | H32 | 60.1° | 60.0° |
| N20 | C22 | C32 | H39 | 57.3° | 60.0° |
| N20 | C22 | C32 | H40 | 62.1° | 60.0° |
| N20 | C17 | C19 | C16 | 117.1° | 120.0° |
| N20 | C17 | C19 | H14 | 121.5° | 120.0° |
| N20 | C17 | C19 | C21 | 178.6° | 66.8° |
| N20 | C17 | C16 | H14 | 121.6° | 120.0° |
| N20 | C17 | C16 | O18 | 54.9° | 23.6° |
| N20 | C17 | C16 | N6 | 122.7° | 156.3° |
| N20 | C17 | C19 | H15 | 60.8° | 173.2° |
| N20 | C17 | C19 | H16 | 58.0° | 53.2° |
| C17 | N20 | C22 | H20 | 43.1° | 34.0° |
| C17 | C19 | C21 | H15 | 120.6° | 120.0° |
| C17 | C19 | C21 | H16 | 120.6° | 120.0° |
| C19 | C17 | C16 | H14 | 121.4° | 120.0° |
| C17 | C19 | C21 | C27 | 70.0° | 67.4° |
| C17 | C19 | C21 | C23 | 167.1° | 172.6° |
| C19 | C17 | C16 | O18 | 62.1° | 96.4° |
| C19 | C17 | C16 | N6 | 120.3° | 83.7° |
| C17 | C19 | H15 | H16 | 118.2° | 120.0° |
| C19 | C17 | N20 | H17 | 42.6° | 77.3° |
| C17 | C19 | C21 | H19 | 49.0° | 52.6° |
| C21 | C19 | C17 | C16 | 64.3° | 173.1° |
| C19 | C21 | C27 | C23 | 122.4° | 120.0° |
| C19 | C21 | C27 | H19 | 119.0° | 120.0° |
| C19 | C21 | C27 | C26 | 175.6° | 180.0° |
| C19 | C21 | C23 | H19 | 118.1° | 120.0° |
| C19 | C21 | C23 | C24 | 174.6° | 180.0° |
| C21 | C19 | C17 | H14 | 57.1° | 53.1° |
| C21 | C19 | H15 | H16 | 118.1° | 120.0° |
| C19 | C21 | C23 | H21 | 64.7° | 60.0° |
| C19 | C21 | C23 | H22 | 53.9° | 59.9° |
| C19 | C21 | C27 | H29 | 55.1° | 60.0° |
| C19 | C21 | C27 | H30 | 64.0° | 60.0° |
| C17 | C16 | O18 | N6 | 177.4° | 179.9° |
| C17 | C16 | N6 | C5 | 7.0° | 0.1° |
| C17 | C16 | N6 | C4 | 168.9° | 179.9° |
| C16 | C17 | C19 | H15 | 56.3° | 53.1° |
| C16 | C17 | C19 | H16 | 175.1° | 66.9° |
| C16 | C17 | N20 | H17 | 74.4° | 42.7° |
| C21 | C27 | C26 | H29 | 120.4° | 120.0° |
| C21 | C27 | C26 | H30 | 120.4° | 119.9° |
| C27 | C21 | C23 | H19 | 118.6° | 120.0° |
| C27 | C21 | C23 | C24 | 51.3° | 60.0° |
| C21 | C27 | C26 | C25 | 55.1° | 60.0° |
| C27 | C21 | C19 | H15 | 169.4° | 172.6° |
| C27 | C21 | C19 | H16 | 50.6° | 52.6° |
| C27 | C21 | C23 | H21 | 172.0° | 180.0° |
| C27 | C21 | C23 | H22 | 69.4° | 60.1° |
| C21 | C27 | C26 | H27 | 175.3° | 60.0° |
| C21 | C27 | C26 | H28 | 65.2° | 179.9° |
| C21 | C27 | H29 | H30 | 118.6° | 120.0° |
| C26 | C27 | C21 | C23 | 53.2° | 60.0° |
| C27 | C26 | C25 | H27 | 120.3° | 120.0° |
| C27 | C26 | C25 | H28 | 120.3° | 120.1° |
| C27 | C26 | C25 | C24 | 53.8° | 60.0° |
| C26 | C27 | C21 | H19 | 65.4° | 60.0° |
| C27 | C26 | C25 | H25 | 66.7° | 180.0° |
| C27 | C26 | C25 | H26 | 174.3° | 60.0° |
| C27 | C26 | H27 | H28 | 119.1° | 120.0° |
| C26 | C27 | H29 | H30 | 118.7° | 120.0° |
| C21 | C23 | C24 | H21 | 120.7° | 120.0° |
| C21 | C23 | C24 | H22 | 120.7° | 120.0° |
| C21 | C23 | C24 | C25 | 50.5° | 60.0° |
| C23 | C21 | C19 | H15 | 46.5° | 52.6° |
| C23 | C21 | C19 | H16 | 72.3° | 67.4° |
| C21 | C23 | H21 | H22 | 117.8° | 119.9° |
| C21 | C23 | C24 | H23 | 69.9° | 60.0° |
| C21 | C23 | C24 | H24 | 170.9° | 180.0° |
| C23 | C21 | C27 | H29 | 67.2° | 60.0° |
| C23 | C21 | C27 | H30 | 173.6° | 179.9° |
| C23 | C24 | C25 | C26 | 51.3° | 60.0° |
| C23 | C24 | C25 | H23 | 120.4° | 120.0° |
| C23 | C24 | C25 | H24 | 120.4° | 120.0° |
| C24 | C23 | C21 | H19 | 67.3° | 60.0° |
| C24 | C23 | H21 | H22 | 117.9° | 120.0° |
| C23 | C24 | H23 | H24 | 118.9° | 120.0° |
| C23 | C24 | C25 | H25 | 69.2° | 180.0° |
| C23 | C24 | C25 | H26 | 171.8° | 60.0° |
| C26 | C25 | C24 | H25 | 120.5° | 120.0° |
| C26 | C25 | C24 | H26 | 120.5° | 120.0° |
| C26 | C25 | C24 | H23 | 69.1° | 60.0° |
| C26 | C25 | C24 | H24 | 171.7° | 180.0° |
| C26 | C25 | H25 | H26 | 118.5° | 120.0° |
| C25 | C26 | H27 | H28 | 119.2° | 120.0° |
| C25 | C26 | C27 | H29 | 65.4° | 60.0° |
| C25 | C26 | C27 | H30 | 175.5° | 179.9° |
| C25 | C24 | C23 | H21 | 171.2° | 180.0° |
| C25 | C24 | C23 | H22 | 70.2° | 60.0° |
| C25 | C24 | H23 | H24 | 118.8° | 120.0° |
| C24 | C25 | H25 | H26 | 118.5° | 120.0° |
| C24 | C25 | C26 | H27 | 174.1° | 60.0° |
| C24 | C25 | C26 | H28 | 66.5° | 180.0° |
| O18 | C16 | N6 | C5 | 170.4° | 180.0° |
| O18 | C16 | N6 | C4 | 13.7° | 0.1° |
| O18 | C16 | C17 | H14 | 176.5° | 143.6° |
| C16 | N6 | C5 | C4 | 175.7° | 179.9° |
| C16 | N6 | C5 | C3 | 149.4° | 128.8° |
| C16 | N6 | C4 | C7 | 73.7° | 111.6° |
| C16 | N6 | C4 | C2 | 166.1° | 128.7° |
| C16 | N6 | C4 | H5 | 44.9° | 8.9° |
| C16 | N6 | C5 | H6 | 90.0° | 111.6° |
| C16 | N6 | C5 | H7 | 28.7° | 9.0° |
| N6 | C16 | C17 | H14 | 1.1° | 36.3° |
| N6 | C5 | C3 | H6 | 120.7° | 119.7° |
| N6 | C5 | C3 | H7 | 120.7° | 119.7° |
| N6 | C5 | C3 | N1 | 38.4° | 53.8° |
| C5 | N6 | C4 | C7 | 110.3° | 68.6° |
| C5 | N6 | C4 | C2 | 9.8° | 51.1° |
| N6 | C5 | C3 | H3 | 158.7° | 173.8° |
| N6 | C5 | C3 | H4 | 81.9° | 66.2° |
| C5 | N6 | C4 | H5 | 131.1° | 171.0° |
| N6 | C5 | H6 | H7 | 118.0° | 120.4° |
| C3 | C5 | N6 | C4 | 35.0° | 51.1° |
| C5 | C3 | N1 | H3 | 120.3° | 119.9° |
| C5 | C3 | N1 | H4 | 120.3° | 120.0° |
| C5 | C3 | N1 | C2 | 1.5° | 63.1° |
| C5 | C3 | N1 | C33 | 178.5° | 172.8° |
| C5 | C3 | H3 | H4 | 119.1° | 120.0° |
| C3 | C5 | H6 | H7 | 117.9° | 120.5° |
| S12 | C13 | C14 | H11 | 180.0° | 180.0° |
| S12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | S12 | C11 | C15 | 0.9° | 0.0° |
| C13 | S12 | C11 | C10 | 179.4° | 179.7° |
| S12 | C13 | C14 | H12 | 179.0° | 180.0° |
| C14 | C13 | S12 | C11 | 1.1° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | H13 | 179.6° | 179.8° |
| N6 | C4 | C7 | O9 | 34.0° | 1.0° |
| N6 | C4 | C7 | C2 | 121.1° | 119.1° |
| N6 | C4 | C7 | H5 | 119.1° | 120.6° |
| N6 | C4 | C2 | H5 | 121.7° | 120.0° |
| N6 | C4 | C7 | N8 | 143.9° | 179.0° |
| N6 | C4 | C2 | N1 | 48.0° | 53.8° |
| N6 | C4 | C2 | H1 | 168.2° | 66.1° |
| N6 | C4 | C2 | H2 | 72.1° | 173.8° |
| C4 | N6 | C5 | H6 | 85.7° | 68.6° |
| C4 | N6 | C5 | H7 | 155.6° | 170.9° |
| S12 | C11 | C15 | C14 | 0.5° | 0.0° |
| S12 | C11 | C15 | C10 | 179.6° | 179.7° |
| S12 | C11 | C10 | N8 | 79.3° | 89.7° |
| S12 | C11 | C10 | H9 | 40.8° | 150.3° |
| S12 | C11 | C10 | H10 | 160.7° | 30.3° |
| C11 | S12 | C13 | H11 | 178.9° | 180.0° |
| S12 | C11 | C15 | H13 | 179.5° | 179.8° |
| C3 | N1 | C2 | C4 | 45.7° | 63.1° |
| C3 | N1 | C2 | C33 | 177.1° | 124.1° |
| C3 | N1 | C33 | N34 | 5.7° | 124.0° |
| C3 | N1 | C33 | O37 | 173.8° | 55.7° |
| C3 | N1 | C2 | H1 | 165.8° | 56.8° |
| C3 | N1 | C2 | H2 | 74.5° | 176.9° |
| N1 | C3 | H3 | H4 | 119.0° | 120.1° |
| N1 | C3 | C5 | H6 | 82.3° | 65.9° |
| N1 | C3 | C5 | H7 | 159.1° | 173.5° |
| C14 | C15 | C11 | H13 | 180.0° | 179.8° |
| C14 | C15 | C11 | C10 | 179.9° | 179.7° |
| C15 | C14 | C13 | H11 | 179.0° | 180.0° |
| O9 | C7 | C4 | N8 | 178.0° | 180.0° |
| O9 | C7 | C4 | C2 | 87.0° | 120.1° |
| O9 | C7 | N8 | C10 | 0.8° | 0.0° |
| O9 | C7 | C4 | H5 | 153.2° | 119.6° |
| O9 | C7 | N8 | H8 | 179.2° | 180.0° |
| C7 | C4 | C2 | H5 | 119.9° | 120.3° |
| C7 | C4 | C2 | N1 | 70.4° | 65.9° |
| C4 | C7 | N8 | C10 | 177.2° | 180.0° |
| C7 | C4 | C2 | H1 | 49.8° | 174.2° |
| C7 | C4 | C2 | H2 | 169.5° | 54.1° |
| C4 | C7 | N8 | H8 | 2.8° | 0.0° |
| C2 | C4 | C7 | N8 | 95.0° | 60.0° |
| C4 | C2 | N1 | H1 | 120.1° | 119.9° |
| C4 | C2 | N1 | H2 | 120.1° | 120.0° |
| C4 | C2 | N1 | C33 | 137.3° | 172.8° |
| C4 | C2 | H1 | H2 | 119.6° | 120.1° |
| C7 | N8 | C10 | C11 | 86.5° | 180.0° |
| C7 | N8 | C10 | H8 | 180.0° | 180.0° |
| N8 | C7 | C4 | H5 | 24.8° | 60.3° |
| C7 | N8 | C10 | H9 | 33.5° | 60.0° |
| C7 | N8 | C10 | H10 | 153.5° | 60.0° |
| C2 | N1 | C33 | N34 | 177.2° | 0.4° |
| C2 | N1 | C33 | O37 | 3.3° | 180.0° |
| N1 | C2 | H1 | H2 | 119.6° | 120.1° |
| C2 | N1 | C3 | H3 | 118.8° | 176.9° |
| C2 | N1 | C3 | H4 | 121.8° | 56.8° |
| N1 | C2 | C4 | H5 | 169.8° | 173.8° |
| N1 | C33 | N34 | O37 | 179.5° | 179.7° |
| N1 | C33 | N34 | C35 | 179.9° | 180.0° |
| N1 | C33 | O37 | C36 | 179.6° | 179.9° |
| C33 | N1 | C2 | H1 | 17.2° | 67.3° |
| C33 | N1 | C2 | H2 | 102.6° | 52.8° |
| C33 | N1 | C3 | H3 | 58.2° | 52.8° |
| C33 | N1 | C3 | H4 | 61.1° | 67.3° |
| C15 | C11 | C10 | N8 | 100.3° | 90.0° |
| C15 | C11 | C10 | H9 | 139.6° | 30.0° |
| C15 | C11 | C10 | H10 | 19.7° | 150.0° |
| C11 | C15 | C14 | H12 | 179.6° | 180.0° |
| C11 | C10 | N8 | H9 | 120.0° | 120.0° |
| C11 | C10 | N8 | H10 | 120.0° | 120.0° |
| C11 | C10 | N8 | H8 | 93.4° | 0.0° |
| C11 | C10 | H9 | H10 | 119.9° | 120.0° |
| C10 | C11 | C15 | H13 | 0.1° | 0.0° |
| C33 | N34 | C35 | C38 | 179.2° | 180.0° |
| C33 | N34 | C35 | C36 | 0.1° | 0.0° |
| N34 | C33 | O37 | C36 | 0.8° | 0.5° |
| C35 | N34 | C33 | O37 | 0.6° | 0.3° |
| N34 | C35 | C38 | C36 | 179.2° | 180.0° |
| N34 | C35 | C38 | C39 | 180.0° | 180.0° |
| N34 | C35 | C36 | O37 | 0.4° | 0.2° |
| N34 | C35 | C36 | C41 | 179.6° | 180.0° |
| N34 | C35 | C38 | H41 | 0.0° | 0.0° |
| N8 | C10 | H9 | H10 | 119.9° | 120.1° |
| C33 | O37 | C36 | C35 | 0.7° | 0.4° |
| C33 | O37 | C36 | C41 | 179.3° | 179.9° |
| C35 | C38 | C39 | H41 | 180.0° | 180.0° |
| C38 | C35 | C36 | O37 | 179.8° | 179.8° |
| C38 | C35 | C36 | C41 | 0.2° | 0.0° |
| C35 | C38 | C39 | CL4 | 179.2° | 180.0° |
| C35 | C38 | C39 | C40 | 0.5° | 0.0° |
| C36 | C35 | C38 | C39 | 0.7° | 0.0° |
| C35 | C36 | O37 | C41 | 180.0° | 179.7° |
| C35 | C36 | C41 | C40 | 0.5° | 0.1° |
| C36 | C35 | C38 | H41 | 179.2° | 180.0° |
| C35 | C36 | C41 | H43 | 179.5° | 180.0° |
| C38 | C39 | CL4 | C40 | 178.8° | 179.9° |
| C38 | C39 | C40 | C41 | 0.3° | 0.0° |
| C38 | C39 | C40 | H42 | 179.7° | 180.0° |
| O37 | C36 | C41 | C40 | 179.5° | 179.7° |
| O37 | C36 | C41 | H43 | 0.5° | 0.4° |
| C36 | C41 | C40 | C39 | 0.8° | 0.1° |
| C36 | C41 | C40 | H43 | 180.0° | 179.9° |
| C36 | C41 | C40 | H42 | 179.2° | 179.9° |
| CL4 | C39 | C40 | C41 | 178.4° | 179.9° |
| CL4 | C39 | C38 | H41 | 0.7° | 0.1° |
| CL4 | C39 | C40 | H42 | 1.6° | 0.1° |
| C39 | C40 | C41 | H42 | 180.0° | 180.0° |
| C40 | C39 | C38 | H41 | 179.5° | 180.0° |
| C39 | C40 | C41 | H43 | 179.2° | 180.0° |
| H1 | C2 | C4 | H5 | 70.1° | 53.9° |
| H2 | C2 | C4 | H5 | 49.7° | 66.2° |
| H3 | C3 | C5 | H6 | 38.0° | 54.1° |
| H3 | C3 | C5 | H7 | 80.6° | 66.5° |
| H4 | C3 | C5 | H6 | 157.4° | 174.1° |
| H4 | C3 | C5 | H7 | 38.8° | 53.5° |
| H8 | N8 | C10 | H9 | 146.5° | 120.0° |
| H8 | N8 | C10 | H10 | 26.6° | 120.0° |
| H11 | C13 | C14 | H12 | 1.0° | 0.1° |
| H12 | C14 | C15 | H13 | 0.4° | 0.2° |
| H14 | C17 | C19 | H15 | 177.7° | 66.8° |
| H14 | C17 | C19 | H16 | 63.5° | 173.1° |
| H14 | C17 | N20 | H17 | 164.0° | 162.7° |
| H15 | C19 | C21 | H19 | 71.6° | 67.4° |
| H16 | C19 | C21 | H19 | 169.6° | 172.7° |
| H17 | N20 | C22 | H20 | 77.8° | 90.0° |
| H19 | C21 | C23 | H21 | 53.4° | 60.0° |
| H19 | C21 | C23 | H22 | 172.0° | 179.9° |
| H19 | C21 | C27 | H29 | 174.2° | 180.0° |
| H19 | C21 | C27 | H30 | 55.1° | 60.0° |
| H20 | C22 | C28 | H31 | 59.6° | 180.0° |
| H20 | C22 | C28 | H32 | 179.2° | 60.0° |
| H20 | C22 | C32 | H39 | 177.3° | 60.0° |
| H20 | C22 | C32 | H40 | 57.9° | 180.0° |
| H21 | C23 | C24 | H23 | 50.8° | 60.0° |
| H21 | C23 | C24 | H24 | 68.4° | 60.0° |
| H22 | C23 | C24 | H23 | 169.4° | 180.0° |
| H22 | C23 | C24 | H24 | 50.2° | 60.0° |
| H23 | C24 | C25 | H25 | 170.4° | 60.0° |
| H23 | C24 | C25 | H26 | 51.4° | 180.0° |
| H24 | C24 | C25 | H25 | 51.2° | 60.0° |
| H24 | C24 | C25 | H26 | 67.8° | 60.0° |
| H25 | C25 | C26 | H27 | 53.6° | 60.0° |
| H25 | C25 | C26 | H28 | 173.0° | 60.0° |
| H26 | C25 | C26 | H27 | 65.4° | 180.0° |
| H26 | C25 | C26 | H28 | 54.0° | 60.0° |
| H27 | C26 | C27 | H29 | 54.9° | 180.0° |
| H27 | C26 | C27 | H30 | 64.3° | 60.0° |
| H28 | C26 | C27 | H29 | 174.3° | 60.0° |
| H28 | C26 | C27 | H30 | 55.2° | 60.0° |
| H31 | C28 | C29 | H33 | 57.9° | 60.0° |
| H31 | C28 | C29 | H34 | 61.5° | NaN° |
| H32 | C28 | C29 | H33 | 177.4° | 59.9° |
| H32 | C28 | C29 | H34 | 58.1° | 60.0° |
| H33 | C29 | C30 | H35 | 173.5° | 60.0° |
| H33 | C29 | C30 | H36 | 53.8° | 59.9° |
| H34 | C29 | C30 | H35 | 54.2° | 180.0° |
| H34 | C29 | C30 | H36 | 65.5° | 60.0° |
| H35 | C30 | C31 | H37 | 52.8° | 60.0° |
| H35 | C30 | C31 | H38 | 171.9° | 180.0° |
| H36 | C30 | C31 | H37 | 66.8° | 60.0° |
| H36 | C30 | C31 | H38 | 52.2° | 60.0° |
| H37 | C31 | C32 | H39 | 54.7° | 60.0° |
| H37 | C31 | C32 | H40 | 64.8° | 60.0° |
| H38 | C31 | C32 | H39 | 173.8° | 60.0° |
| H38 | C31 | C32 | H40 | 54.3° | 180.0° |
| H42 | C40 | C41 | H43 | 0.8° | 0.0° |
