PRD_000845
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | C20 | sing | 1.53Å | 1.55Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C19 | sing | 1.53Å | 1.57Å | |
| C8 | C7 | doub | 1.31Å | 1.34Å | |
| C19 | N24 | sing | 1.47Å | 1.45Å | |
| C19 | C17 | sing | 1.51Å | 1.55Å | |
| N24 | C25 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| C25 | O27 | sing | 1.35Å | 1.36Å | |
| C25 | O26 | doub | 1.22Å | 1.23Å | |
| O27 | C28 | sing | 1.45Å | 1.46Å | |
| C29 | C28 | sing | 1.54Å | 1.54Å | |
| C29 | C30 | sing | 1.55Å | 1.53Å | |
| C17 | O18 | doub | 1.21Å | 1.23Å | |
| C17 | N16 | sing | 1.35Å | 1.40Å | |
| O11 | C10 | doub | 1.21Å | 1.23Å | |
| C28 | C32 | sing | 1.54Å | 1.52Å | |
| C6 | C4 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C30 | C31 | sing | 1.55Å | 1.52Å | |
| N16 | C15 | sing | 1.47Å | 1.47Å | |
| N16 | C12 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.55Å | 1.51Å | |
| O3 | C2 | doub | 1.21Å | 1.28Å | |
| C10 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | N9 | sing | 1.35Å | 1.37Å | |
| C31 | C32 | sing | 1.54Å | 1.51Å | |
| C4 | C2 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | N9 | sing | 1.46Å | 1.45Å | |
| C2 | O1 | sing | 1.34Å | 1.30Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C14 | C13 | sing | 1.55Å | 1.55Å | |
| C14 | O33 | sing | 1.43Å | 1.45Å | |
| O33 | C34 | sing | 1.36Å | 1.39Å | |
| C40 | C39 | doub | 1.40Å | 1.51Å | Aromatic |
| C40 | C41 | sing | 1.36Å | 1.48Å | Aromatic |
| C34 | C35 | doub | 1.37Å | 1.47Å | Aromatic |
| C34 | C39 | sing | 1.42Å | 1.37Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.38Å | Aromatic |
| C39 | C38 | sing | 1.42Å | 1.50Å | Aromatic |
| C41 | C42 | doub | 1.40Å | 1.36Å | Aromatic |
| C36 | N37 | doub | 1.32Å | 1.39Å | Aromatic |
| C36 | C47 | sing | 1.48Å | 1.42Å | |
| N51 | C47 | sing | 1.33Å | 1.38Å | Aromatic |
| N51 | C50 | doub | 1.30Å | 1.33Å | Aromatic |
| C38 | N37 | sing | 1.34Å | 1.37Å | Aromatic |
| C38 | C43 | doub | 1.41Å | 1.36Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.48Å | Aromatic |
| C42 | O45 | sing | 1.36Å | 1.40Å | |
| C56 | C55 | sing | 1.53Å | 1.52Å | |
| C46 | O45 | sing | 1.43Å | 1.45Å | |
| N52 | C50 | sing | 1.39Å | 1.38Å | |
| N52 | C53 | sing | 1.35Å | 1.38Å | |
| C55 | C53 | sing | 1.51Å | 1.56Å | |
| C55 | C57 | sing | 1.53Å | 1.55Å | |
| C47 | C48 | doub | 1.35Å | 1.39Å | Aromatic |
| C43 | BR44 | sing | 1.89Å | 1.91Å | |
| C50 | S49 | sing | 1.76Å | 1.71Å | Aromatic |
| C53 | O54 | doub | 1.21Å | 1.22Å | |
| C48 | S49 | sing | 1.76Å | 1.71Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | 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 | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| N24 | H25 | sing | 0.97Å | 1.00Å | |
| C28 | 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 | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C40 | H36 | sing | 1.08Å | 1.08Å | |
| C41 | H37 | sing | 1.08Å | 1.08Å | |
| C46 | H38 | sing | 1.09Å | 1.10Å | |
| C46 | H39 | sing | 1.09Å | 1.10Å | |
| C46 | H40 | sing | 1.09Å | 1.10Å | |
| C48 | H41 | sing | 1.08Å | 1.08Å | |
| N52 | H42 | sing | 0.97Å | 1.00Å | |
| C55 | H43 | sing | 1.09Å | 1.10Å | |
| C56 | H44 | sing | 1.09Å | 1.10Å | |
| C56 | H45 | sing | 1.09Å | 1.10Å | |
| C56 | H46 | sing | 1.09Å | 1.10Å | |
| C57 | H47 | sing | 1.09Å | 1.10Å | |
| C57 | H48 | sing | 1.09Å | 1.10Å | |
| C57 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C20 | C22 | 109.3° | 109.5° |
| C23 | C20 | C21 | 106.7° | 109.4° |
| C23 | C20 | C19 | 108.9° | 109.4° |
| C20 | C23 | H22 | 109.5° | 109.5° |
| C20 | C23 | H23 | 109.5° | 109.4° |
| C20 | C23 | H24 | 109.5° | 109.4° |
| C22 | C20 | C21 | 107.8° | 109.5° |
| C22 | C20 | C19 | 113.5° | 109.5° |
| C20 | C22 | H19 | 109.5° | 109.4° |
| C20 | C22 | H20 | 109.5° | 109.5° |
| C20 | C22 | H21 | 109.5° | 109.5° |
| C21 | C20 | C19 | 110.3° | 109.4° |
| C20 | C21 | H16 | 109.5° | 109.4° |
| C20 | C21 | H17 | 109.5° | 109.4° |
| C20 | C21 | H18 | 109.5° | 109.5° |
| C20 | C19 | N24 | 115.6° | 109.5° |
| C20 | C19 | C17 | 113.8° | 109.4° |
| C20 | C19 | H15 | 107.2° | 109.5° |
| C8 | C7 | C6 | 124.4° | 120.0° |
| C8 | C7 | H5 | 117.8° | 120.0° |
| C7 | C8 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| N24 | C19 | C17 | 103.8° | 109.5° |
| C19 | N24 | C25 | 122.0° | 120.0° |
| N24 | C19 | H15 | 108.7° | 109.5° |
| C19 | N24 | H25 | 119.0° | 120.0° |
| C19 | C17 | O18 | 119.8° | 120.0° |
| C19 | C17 | N16 | 118.8° | 120.0° |
| C17 | C19 | H15 | 107.4° | 109.5° |
| N24 | C25 | O27 | 109.6° | 120.0° |
| N24 | C25 | O26 | 124.6° | 120.0° |
| C25 | N24 | H25 | 119.0° | 120.0° |
| C7 | C6 | C4 | 124.0° | 117.5° |
| C7 | C6 | C5 | 121.2° | 117.5° |
| C7 | C6 | H4 | 114.1° | 115.5° |
| C6 | C7 | H5 | 117.8° | 120.0° |
| O27 | C25 | O26 | 125.8° | 120.0° |
| C25 | O27 | C28 | 116.6° | 117.0° |
| O27 | C28 | C29 | 112.4° | 110.1° |
| O27 | C28 | C32 | 110.9° | 110.0° |
| O27 | C28 | H26 | 110.8° | 110.0° |
| C28 | C29 | C30 | 105.3° | 104.2° |
| C29 | C28 | C32 | 102.7° | 106.6° |
| C29 | C28 | H26 | 109.7° | 110.1° |
| C28 | C29 | H27 | 110.5° | 110.5° |
| C28 | C29 | H28 | 110.5° | 110.5° |
| C29 | C30 | C31 | 106.2° | 102.8° |
| C30 | C29 | H27 | 110.5° | 110.5° |
| C30 | C29 | H28 | 110.5° | 110.5° |
| C29 | C30 | H29 | 110.3° | 110.7° |
| C29 | C30 | H30 | 110.3° | 110.7° |
| O18 | C17 | N16 | 121.4° | 120.0° |
| C17 | N16 | C15 | 128.6° | 125.7° |
| C17 | N16 | C12 | 120.6° | 125.6° |
| O11 | C10 | C12 | 122.5° | 120.0° |
| O11 | C10 | N9 | 124.6° | 120.0° |
| C28 | C32 | C31 | 102.3° | 106.7° |
| C32 | C28 | H26 | 110.0° | 110.0° |
| C28 | C32 | H33 | 111.2° | 110.0° |
| C28 | C32 | H34 | 111.3° | 110.0° |
| C4 | C6 | C5 | 60.7° | 60.0° |
| C6 | C4 | C2 | 123.2° | 117.5° |
| C6 | C4 | C5 | 58.1° | 60.0° |
| C6 | C4 | N9 | 117.0° | 117.6° |
| C4 | C6 | H4 | 112.9° | 117.5° |
| C6 | C5 | C4 | 61.2° | 60.0° |
| C6 | C5 | H2 | 119.8° | 117.5° |
| C6 | C5 | H3 | 119.8° | 117.5° |
| C5 | C6 | H4 | 113.7° | 117.5° |
| C30 | C31 | C32 | 103.3° | 104.2° |
| C31 | C30 | H29 | 110.3° | 110.8° |
| C31 | C30 | H30 | 110.3° | 110.8° |
| C30 | C31 | H31 | 111.0° | 110.5° |
| C30 | C31 | H32 | 111.0° | 110.5° |
| C15 | N16 | C12 | 110.7° | 108.7° |
| N16 | C15 | C14 | 102.8° | 104.9° |
| N16 | C15 | H13 | 111.1° | 110.4° |
| N16 | C15 | H14 | 111.1° | 110.5° |
| N16 | C12 | C10 | 111.0° | 109.9° |
| N16 | C12 | C13 | 103.5° | 107.3° |
| N16 | C12 | H9 | 111.4° | 110.0° |
| C15 | C14 | C13 | 100.4° | 101.6° |
| C15 | C14 | O33 | 104.3° | 111.0° |
| C15 | C14 | H12 | 113.2° | 111.1° |
| C14 | C15 | H13 | 111.1° | 110.4° |
| C14 | C15 | H14 | 111.1° | 110.4° |
| O3 | C2 | C4 | 120.8° | 120.0° |
| O3 | C2 | O1 | 120.9° | 120.0° |
| C12 | C10 | N9 | 112.9° | 120.0° |
| C10 | C12 | C13 | 109.9° | 109.9° |
| C10 | C12 | H9 | 110.5° | 109.9° |
| C10 | N9 | C4 | 120.8° | 119.9° |
| C10 | N9 | H8 | 119.6° | 120.0° |
| C32 | C31 | H31 | 111.0° | 110.5° |
| C32 | C31 | H32 | 111.0° | 110.5° |
| C31 | C32 | H33 | 111.2° | 110.0° |
| C31 | C32 | H34 | 111.2° | 110.0° |
| C2 | C4 | C5 | 118.8° | 117.5° |
| C2 | C4 | N9 | 112.4° | 115.5° |
| C4 | C2 | O1 | 118.3° | 120.0° |
| C5 | C4 | N9 | 117.1° | 117.5° |
| C4 | C5 | H2 | 119.8° | 117.4° |
| C4 | C5 | H3 | 119.8° | 117.5° |
| C4 | N9 | H8 | 119.6° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| C12 | C13 | C14 | 102.3° | 102.9° |
| C13 | C12 | H9 | 110.3° | 109.9° |
| C12 | C13 | H10 | 111.3° | 110.7° |
| C12 | C13 | H11 | 111.2° | 110.8° |
| C13 | C14 | O33 | 111.1° | 111.0° |
| C14 | C13 | H10 | 111.2° | 110.7° |
| C14 | C13 | H11 | 111.3° | 110.9° |
| C13 | C14 | H12 | 112.5° | 111.0° |
| C14 | O33 | C34 | 121.5° | 116.9° |
| O33 | C14 | H12 | 114.2° | 110.9° |
| O33 | C34 | C35 | 119.7° | 120.9° |
| O33 | C34 | C39 | 119.2° | 120.8° |
| C39 | C40 | C41 | 114.8° | 119.9° |
| C40 | C39 | C34 | 120.9° | 121.1° |
| C40 | C39 | C38 | 119.2° | 119.9° |
| C39 | C40 | H36 | 122.6° | 120.0° |
| C40 | C41 | C42 | 123.8° | 120.8° |
| C41 | C40 | H36 | 122.6° | 120.1° |
| C40 | C41 | H37 | 118.1° | 119.6° |
| C35 | C34 | C39 | 121.2° | 118.3° |
| C34 | C35 | C36 | 118.5° | 119.8° |
| C34 | C35 | H35 | 120.8° | 120.1° |
| C34 | C39 | C38 | 119.8° | 119.0° |
| C35 | C36 | N37 | 119.4° | 121.5° |
| C35 | C36 | C47 | 122.5° | 119.2° |
| C36 | C35 | H35 | 120.8° | 120.1° |
| C39 | C38 | N37 | 114.9° | 120.0° |
| C39 | C38 | C43 | 121.5° | 119.2° |
| C41 | C42 | C43 | 120.9° | 120.7° |
| C41 | C42 | O45 | 125.0° | 119.6° |
| C42 | C41 | H37 | 118.1° | 119.6° |
| N37 | C36 | C47 | 118.1° | 119.2° |
| C36 | N37 | C38 | 126.2° | 121.4° |
| C36 | C47 | N51 | 120.1° | 122.4° |
| C36 | C47 | C48 | 123.9° | 122.4° |
| C47 | N51 | C50 | 109.2° | 116.9° |
| N51 | C47 | C48 | 116.0° | 115.2° |
| N51 | C50 | N52 | 121.2° | 125.3° |
| N51 | C50 | S49 | 115.3° | 109.5° |
| N37 | C38 | C43 | 123.5° | 120.8° |
| C38 | C43 | C42 | 119.8° | 119.6° |
| C38 | C43 | BR44 | 120.5° | 120.2° |
| C43 | C42 | O45 | 114.1° | 119.7° |
| C42 | C43 | BR44 | 119.7° | 120.2° |
| C42 | O45 | C46 | 118.4° | 117.0° |
| C56 | C55 | C53 | 112.7° | 109.5° |
| C56 | C55 | C57 | 110.3° | 109.5° |
| C56 | C55 | H43 | 107.5° | 109.5° |
| C55 | C56 | H44 | 109.5° | 109.4° |
| C55 | C56 | H45 | 109.5° | 109.5° |
| C55 | C56 | H46 | 109.5° | 109.5° |
| O45 | C46 | H38 | 109.5° | 109.4° |
| O45 | C46 | H39 | 109.5° | 109.5° |
| O45 | C46 | H40 | 109.5° | 109.5° |
| C50 | N52 | C53 | 125.3° | 120.0° |
| N52 | C50 | S49 | 123.4° | 125.3° |
| C50 | N52 | H42 | 117.3° | 120.0° |
| N52 | C53 | C55 | 113.9° | 120.0° |
| N52 | C53 | O54 | 121.6° | 120.0° |
| C53 | N52 | H42 | 117.3° | 120.0° |
| C53 | C55 | C57 | 111.9° | 109.5° |
| C55 | C53 | O54 | 124.4° | 119.9° |
| C53 | C55 | H43 | 107.0° | 109.5° |
| C57 | C55 | H43 | 107.1° | 109.4° |
| C55 | C57 | H47 | 109.5° | 109.5° |
| C55 | C57 | H48 | 109.5° | 109.5° |
| C55 | C57 | H49 | 109.5° | 109.5° |
| C47 | C48 | S49 | 109.2° | 108.3° |
| C47 | C48 | H41 | 125.4° | 125.9° |
| C50 | S49 | C48 | 90.2° | 90.1° |
| S49 | C48 | H41 | 125.4° | 125.9° |
| H2 | C5 | H3 | 109.5° | 115.7° |
| H6 | C8 | H7 | 120.0° | 120.0° |
| H10 | C13 | H11 | 109.5° | 110.6° |
| H13 | C15 | H14 | 109.5° | 110.2° |
| H16 | C21 | H17 | 109.4° | 109.4° |
| H16 | C21 | H18 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H21 | 109.4° | 109.5° |
| H20 | C22 | H21 | 109.4° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H24 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H27 | C29 | H28 | 109.5° | 110.6° |
| H29 | C30 | H30 | 109.5° | 110.8° |
| H31 | C31 | H32 | 109.5° | 110.6° |
| H33 | C32 | H34 | 109.5° | 110.0° |
| H38 | C46 | H39 | 109.5° | 109.5° |
| H38 | C46 | H40 | 109.5° | 109.5° |
| H39 | C46 | H40 | 109.5° | 109.4° |
| H44 | C56 | H45 | 109.5° | 109.4° |
| H44 | C56 | H46 | 109.4° | 109.5° |
| H45 | C56 | H46 | 109.5° | 109.5° |
| H47 | C57 | H48 | 109.5° | 109.5° |
| H47 | C57 | H49 | 109.5° | 109.4° |
| H48 | C57 | H49 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C20 | C22 | C21 | 115.7° | 120.0° |
| C23 | C20 | C22 | C19 | 121.8° | 120.0° |
| C23 | C20 | C21 | C19 | 118.1° | 119.9° |
| C23 | C20 | C19 | N24 | 65.6° | 65.0° |
| C23 | C20 | C19 | C17 | 174.4° | 175.0° |
| C23 | C20 | C19 | H15 | 55.8° | 55.0° |
| C23 | C20 | C21 | H16 | 180.0° | 180.0° |
| C23 | C20 | C21 | H17 | 60.0° | 60.1° |
| C23 | C20 | C21 | H18 | 60.0° | 60.0° |
| C23 | C20 | C22 | H19 | 180.0° | 55.1° |
| C23 | C20 | C22 | H20 | 60.0° | 64.9° |
| C23 | C20 | C22 | H21 | 60.0° | 175.1° |
| C20 | C23 | H22 | H23 | 120.0° | 119.9° |
| C20 | C23 | H22 | H24 | 120.0° | 120.0° |
| C20 | C23 | H23 | H24 | 120.0° | 120.0° |
| C22 | C20 | C21 | C19 | 124.5° | 120.0° |
| C22 | C20 | C19 | N24 | 56.5° | 175.0° |
| C22 | C20 | C19 | C17 | 63.6° | 55.0° |
| C22 | C20 | C19 | H15 | 177.8° | 65.0° |
| C22 | C20 | C21 | H16 | 62.6° | 59.9° |
| C22 | C20 | C21 | H17 | 177.4° | 60.0° |
| C22 | C20 | C21 | H18 | 57.4° | 180.0° |
| C20 | C22 | H19 | H20 | 120.0° | 120.0° |
| C20 | C22 | H19 | H21 | 120.0° | 120.0° |
| C20 | C22 | H20 | H21 | 120.0° | 120.0° |
| C22 | C20 | C23 | H22 | 180.0° | 180.0° |
| C22 | C20 | C23 | H23 | 60.0° | 60.0° |
| C22 | C20 | C23 | H24 | 60.0° | 60.0° |
| C21 | C20 | C19 | N24 | 177.6° | 54.9° |
| C21 | C20 | C19 | C17 | 57.6° | 65.1° |
| C21 | C20 | C19 | H15 | 61.0° | 174.9° |
| C20 | C21 | H16 | H17 | 120.0° | 119.9° |
| C20 | C21 | H16 | H18 | 120.0° | 120.1° |
| C20 | C21 | H17 | H18 | 120.0° | 120.1° |
| C21 | C20 | C22 | H19 | 64.3° | 175.1° |
| C21 | C20 | C22 | H20 | 55.7° | 55.1° |
| C21 | C20 | C22 | H21 | 175.7° | 64.9° |
| C21 | C20 | C23 | H22 | 63.6° | 59.9° |
| C21 | C20 | C23 | H23 | 176.4° | 60.0° |
| C21 | C20 | C23 | H24 | 56.4° | 179.9° |
| C20 | C19 | N24 | C17 | 125.4° | 120.0° |
| C20 | C19 | N24 | H15 | 120.5° | 120.0° |
| C20 | C19 | C17 | H15 | 118.5° | 120.0° |
| C20 | C19 | N24 | C25 | 140.7° | 85.0° |
| C20 | C19 | C17 | O18 | 69.7° | 87.0° |
| C20 | C19 | C17 | N16 | 109.9° | 93.1° |
| C19 | C20 | C21 | H16 | 61.9° | 60.1° |
| C19 | C20 | C21 | H17 | 58.1° | 180.0° |
| C19 | C20 | C21 | H18 | 178.1° | 60.0° |
| C19 | C20 | C22 | H19 | 58.2° | 64.9° |
| C19 | C20 | C22 | H20 | 178.3° | 175.1° |
| C19 | C20 | C22 | H21 | 61.8° | 55.1° |
| C19 | C20 | C23 | H22 | 55.4° | 60.0° |
| C19 | C20 | C23 | H23 | 64.6° | 180.0° |
| C19 | C20 | C23 | H24 | 175.4° | 60.0° |
| C20 | C19 | N24 | H25 | 39.3° | 95.0° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | C4 | 117.5° | 119.9° |
| C8 | C7 | C6 | C5 | 168.9° | 171.4° |
| C8 | C7 | C6 | H4 | 27.2° | 25.8° |
| C7 | C8 | H6 | H7 | 180.0° | 179.9° |
| N24 | C19 | C17 | H15 | 115.0° | 120.0° |
| C19 | N24 | C25 | H25 | 180.0° | 180.0° |
| C19 | N24 | C25 | O27 | 178.9° | 180.0° |
| C19 | N24 | C25 | O26 | 0.6° | 0.3° |
| N24 | C19 | C17 | O18 | 56.8° | 33.0° |
| N24 | C19 | C17 | N16 | 123.6° | 146.9° |
| C17 | C19 | N24 | C25 | 94.0° | 155.0° |
| C19 | C17 | O18 | N16 | 179.6° | 179.9° |
| C19 | C17 | N16 | C15 | 1.2° | 5.0° |
| C19 | C17 | N16 | C12 | 179.4° | 175.0° |
| C17 | C19 | N24 | H25 | 86.0° | 25.0° |
| N24 | C25 | O27 | O26 | 179.5° | 179.7° |
| N24 | C25 | O27 | C28 | 177.9° | 179.7° |
| C25 | N24 | C19 | H15 | 20.1° | 35.0° |
| C7 | C6 | C4 | C5 | 109.7° | 107.5° |
| C7 | C6 | C4 | H4 | 145.1° | 145.1° |
| C7 | C6 | C5 | H4 | 141.9° | 144.9° |
| C7 | C6 | C4 | C2 | 4.0° | 0.0° |
| C7 | C6 | C4 | N9 | 143.7° | 145.1° |
| C7 | C6 | C5 | H2 | 4.3° | 145.0° |
| C7 | C6 | C5 | H3 | 136.0° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 0.0° | 0.1° |
| C25 | O27 | C28 | C29 | 145.8° | 92.8° |
| C25 | O27 | C28 | C32 | 99.9° | 150.0° |
| O27 | C25 | N24 | H25 | 1.2° | 0.0° |
| C25 | O27 | C28 | H26 | 22.6° | 28.7° |
| O26 | C25 | O27 | C28 | 1.6° | 0.0° |
| O26 | C25 | N24 | H25 | 179.3° | 179.7° |
| O27 | C28 | C29 | C32 | 119.3° | 119.3° |
| O27 | C28 | C29 | H26 | 123.8° | 121.4° |
| O27 | C28 | C29 | C30 | 91.9° | 142.9° |
| O27 | C28 | C32 | H26 | 123.0° | 121.4° |
| O27 | C28 | C32 | C31 | 76.8° | 119.3° |
| O27 | C28 | C29 | H27 | 27.4° | 24.2° |
| O27 | C28 | C29 | H28 | 148.8° | 98.4° |
| O27 | C28 | C32 | H33 | 164.4° | 121.4° |
| O27 | C28 | C32 | H34 | 42.0° | 0.0° |
| C28 | C29 | C30 | H27 | 119.4° | 118.7° |
| C28 | C29 | C30 | H28 | 119.3° | 118.7° |
| C29 | C28 | C32 | H26 | 116.7° | 119.3° |
| C28 | C29 | C30 | C31 | 1.2° | 38.0° |
| C29 | C28 | C32 | C31 | 43.4° | 0.0° |
| C28 | C29 | H27 | H28 | 122.0° | 122.6° |
| C28 | C29 | C30 | H29 | 118.3° | 156.3° |
| C28 | C29 | C30 | H30 | 120.7° | 80.4° |
| C29 | C28 | C32 | H33 | 75.4° | 119.3° |
| C29 | C28 | C32 | H34 | 162.3° | 119.3° |
| C30 | C29 | C28 | C32 | 27.4° | 23.6° |
| C29 | C30 | C31 | H29 | 119.5° | 118.3° |
| C29 | C30 | C31 | H30 | 119.5° | 118.3° |
| C29 | C30 | C31 | C32 | 25.6° | 37.9° |
| C30 | C29 | C28 | H26 | 144.3° | 95.7° |
| C30 | C29 | H27 | H28 | 121.9° | 122.6° |
| C29 | C30 | H29 | H30 | 121.5° | 123.3° |
| C29 | C30 | C31 | H31 | 93.5° | 80.7° |
| C29 | C30 | C31 | H32 | 144.6° | 156.6° |
| O18 | C17 | N16 | C15 | 178.4° | 175.0° |
| O18 | C17 | N16 | C12 | 0.2° | 5.1° |
| O18 | C17 | C19 | H15 | 171.8° | 153.0° |
| C17 | N16 | C15 | C12 | 178.3° | 179.9° |
| C17 | N16 | C15 | C14 | 156.0° | 155.8° |
| C17 | N16 | C12 | C10 | 58.6° | 59.5° |
| C17 | N16 | C12 | C13 | 176.5° | 178.9° |
| C17 | N16 | C12 | H9 | 65.0° | 61.6° |
| C17 | N16 | C15 | H13 | 37.1° | 37.0° |
| C17 | N16 | C15 | H14 | 85.1° | 85.2° |
| N16 | C17 | C19 | H15 | 8.6° | 26.9° |
| O11 | C10 | C12 | N16 | 41.4° | 0.7° |
| O11 | C10 | C12 | N9 | 178.4° | 180.0° |
| O11 | C10 | N9 | C4 | 17.9° | 4.9° |
| O11 | C10 | C12 | C13 | 72.5° | 118.5° |
| O11 | C10 | N9 | H8 | 162.2° | 175.2° |
| O11 | C10 | C12 | H9 | 165.5° | 120.4° |
| C28 | C32 | C31 | C30 | 42.8° | 23.6° |
| C28 | C32 | C31 | H33 | 118.8° | 119.3° |
| C28 | C32 | C31 | H34 | 118.8° | 119.3° |
| C32 | C28 | C29 | H27 | 146.7° | 95.1° |
| C32 | C28 | C29 | H28 | 91.9° | 142.3° |
| C28 | C32 | C31 | H31 | 76.2° | 95.0° |
| C28 | C32 | C31 | H32 | 161.8° | 142.3° |
| C28 | C32 | H33 | H34 | 123.4° | 121.4° |
| C4 | C6 | C5 | H4 | 104.0° | 107.5° |
| C6 | C4 | C2 | O3 | 29.9° | 46.8° |
| C6 | C4 | N9 | C10 | 74.0° | 79.9° |
| C6 | C4 | C2 | C5 | 68.9° | 68.6° |
| C6 | C4 | C2 | N9 | 149.0° | 145.7° |
| C6 | C4 | C5 | N9 | 106.4° | 107.6° |
| C6 | C4 | C2 | O1 | 151.0° | 133.1° |
| C4 | C6 | C5 | H2 | 109.8° | 107.4° |
| C4 | C6 | C5 | H3 | 109.8° | 107.5° |
| C4 | C6 | C7 | H5 | 62.5° | 60.0° |
| C6 | C4 | N9 | H8 | 106.0° | 100.0° |
| C6 | C5 | H2 | H3 | 144.1° | 145.7° |
| C5 | C6 | C7 | H5 | 11.1° | 8.7° |
| C30 | C31 | C32 | H31 | 119.0° | 118.6° |
| C30 | C31 | C32 | H32 | 119.0° | 118.7° |
| C31 | C30 | C29 | H27 | 120.6° | 80.7° |
| C31 | C30 | C29 | H28 | 118.1° | 156.6° |
| C31 | C30 | H29 | H30 | 121.5° | 123.4° |
| C30 | C31 | H31 | H32 | 122.8° | 122.6° |
| C30 | C31 | C32 | H33 | 76.0° | 95.7° |
| C30 | C31 | C32 | H34 | 161.7° | 142.9° |
| N16 | C15 | C14 | H13 | 118.9° | 118.8° |
| N16 | C15 | C14 | H14 | 118.9° | 119.0° |
| C15 | N16 | C12 | C10 | 119.9° | 120.5° |
| C15 | N16 | C12 | C13 | 2.0° | 1.0° |
| N16 | C15 | C14 | C13 | 41.8° | 37.0° |
| N16 | C15 | C14 | O33 | 73.4° | 155.1° |
| C15 | N16 | C12 | H9 | 116.6° | 118.4° |
| N16 | C15 | C14 | H12 | 162.0° | 81.1° |
| N16 | C15 | H13 | H14 | 123.1° | 122.3° |
| C12 | N16 | C15 | C14 | 25.7° | 24.1° |
| N16 | C12 | C10 | C13 | 113.9° | 117.8° |
| N16 | C12 | C10 | H9 | 124.1° | 121.2° |
| N16 | C12 | C10 | N9 | 136.9° | 179.2° |
| N16 | C12 | C13 | H9 | 119.2° | 119.5° |
| N16 | C12 | C13 | C14 | 27.9° | 22.3° |
| N16 | C12 | C13 | H10 | 90.9° | 140.6° |
| N16 | C12 | C13 | H11 | 146.8° | 96.3° |
| C12 | N16 | C15 | H13 | 144.6° | 143.0° |
| C12 | N16 | C15 | H14 | 93.3° | 94.9° |
| C15 | C14 | C13 | C12 | 43.2° | 35.5° |
| C15 | C14 | C13 | O33 | 109.9° | 118.0° |
| C15 | C14 | C13 | H12 | 120.7° | 118.1° |
| C15 | C14 | O33 | H12 | 124.1° | 124.0° |
| C15 | C14 | O33 | C34 | 167.5° | 91.2° |
| C15 | C14 | C13 | H10 | 75.7° | 153.9° |
| C15 | C14 | C13 | H11 | 162.0° | 83.0° |
| C14 | C15 | H13 | H14 | 123.1° | 122.2° |
| O3 | C2 | C4 | O1 | 179.1° | 179.9° |
| O3 | C2 | C4 | C5 | 39.0° | 21.8° |
| O3 | C2 | C4 | N9 | 178.9° | 167.5° |
| O3 | C2 | O1 | H1 | 0.0° | 0.1° |
| C12 | C10 | N9 | C4 | 160.4° | 175.1° |
| C10 | C12 | C13 | H9 | 122.2° | 121.1° |
| C10 | C12 | C13 | C14 | 146.5° | 97.2° |
| C12 | C10 | N9 | H8 | 19.5° | 4.8° |
| C10 | C12 | C13 | H10 | 27.7° | 21.2° |
| C10 | C12 | C13 | H11 | 94.6° | 144.2° |
| C10 | N9 | C4 | C2 | 77.1° | 65.8° |
| C10 | N9 | C4 | C5 | 140.1° | 148.6° |
| C10 | N9 | C4 | H8 | 180.0° | 179.9° |
| N9 | C10 | C12 | C13 | 109.2° | 61.4° |
| N9 | C10 | C12 | H9 | 12.9° | 59.6° |
| C31 | C32 | C28 | H26 | 160.2° | 119.4° |
| C32 | C31 | C30 | H29 | 145.0° | 156.2° |
| C32 | C31 | C30 | H30 | 93.9° | 80.4° |
| C32 | C31 | H31 | H32 | 122.9° | 122.7° |
| C31 | C32 | H33 | H34 | 123.3° | 121.4° |
| C2 | C4 | C5 | N9 | 140.4° | 144.9° |
| C4 | C2 | O1 | H1 | 179.1° | 180.0° |
| C2 | C4 | C5 | H2 | 3.4° | 145.0° |
| C2 | C4 | C5 | H3 | 137.0° | 0.0° |
| C2 | C4 | C6 | H4 | 149.0° | 145.0° |
| C2 | C4 | N9 | H8 | 103.0° | 114.3° |
| C5 | C4 | C2 | O1 | 140.2° | 158.2° |
| C4 | C5 | H2 | H3 | 144.1° | 145.7° |
| C5 | C4 | N9 | H8 | 39.9° | 31.3° |
| N9 | C4 | C2 | O1 | 2.0° | 12.6° |
| N9 | C4 | C5 | H2 | 143.8° | 0.1° |
| N9 | C4 | C5 | H3 | 3.4° | 145.0° |
| N9 | C4 | C6 | H4 | 1.3° | 0.0° |
| C12 | C13 | C14 | H10 | 118.8° | 118.4° |
| C12 | C13 | C14 | H11 | 118.9° | 118.5° |
| C12 | C13 | C14 | O33 | 66.7° | 153.6° |
| C12 | C13 | H10 | H11 | 123.4° | 123.2° |
| C12 | C13 | C14 | H12 | 163.9° | 82.6° |
| C13 | C14 | O33 | H12 | 128.6° | 123.9° |
| C13 | C14 | O33 | C34 | 85.1° | 156.6° |
| C14 | C13 | C12 | H9 | 91.3° | 141.7° |
| C14 | C13 | H10 | H11 | 123.4° | 123.3° |
| C13 | C14 | C15 | H13 | 160.7° | 155.9° |
| C13 | C14 | C15 | H14 | 77.2° | 82.0° |
| C14 | O33 | C34 | C35 | 9.6° | 1.2° |
| C14 | O33 | C34 | C39 | 171.9° | 178.5° |
| O33 | C14 | C13 | H10 | 174.5° | 88.1° |
| O33 | C14 | C13 | H11 | 52.2° | 35.1° |
| O33 | C14 | C15 | H13 | 45.5° | 86.1° |
| O33 | C14 | C15 | H14 | 167.7° | 36.0° |
| O33 | C34 | C39 | C40 | 0.4° | 0.1° |
| O33 | C34 | C35 | C39 | 178.5° | 179.7° |
| O33 | C34 | C35 | C36 | 179.1° | 180.0° |
| O33 | C34 | C39 | C38 | 179.6° | 179.7° |
| C34 | O33 | C14 | H12 | 43.5° | 32.7° |
| O33 | C34 | C35 | H35 | 0.9° | 0.0° |
| C39 | C40 | C41 | H36 | 180.0° | 179.9° |
| C40 | C39 | C34 | C35 | 178.1° | 179.8° |
| C40 | C39 | C34 | C38 | 180.0° | 179.6° |
| C39 | C40 | C41 | C42 | 0.6° | 0.1° |
| C40 | C39 | C38 | N37 | 179.7° | 179.8° |
| C40 | C39 | C38 | C43 | 0.6° | 0.1° |
| C39 | C40 | C41 | H37 | 179.4° | 180.0° |
| C41 | C40 | C39 | C34 | 178.9° | 180.0° |
| C41 | C40 | C39 | C38 | 1.1° | 0.4° |
| C40 | C41 | C42 | H37 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.5° | 0.6° |
| C40 | C41 | C42 | O45 | 180.0° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C35 | C34 | C39 | C38 | 1.9° | 0.6° |
| C34 | C35 | C36 | N37 | 1.3° | 0.1° |
| C34 | C35 | C36 | C47 | 179.1° | 180.0° |
| C39 | C34 | C35 | C36 | 2.5° | 0.3° |
| C34 | C39 | C38 | N37 | 0.3° | 0.6° |
| C34 | C39 | C38 | C43 | 179.4° | 179.7° |
| C39 | C34 | C35 | H35 | 177.5° | 179.7° |
| C34 | C39 | C40 | H36 | 1.0° | 0.1° |
| C35 | C36 | N37 | C47 | 177.9° | 179.9° |
| C35 | C36 | C47 | N51 | 0.5° | 0.2° |
| C35 | C36 | N37 | C38 | 0.3° | 0.1° |
| C35 | C36 | C47 | C48 | 177.8° | 180.0° |
| C39 | C38 | N37 | C36 | 0.9° | 0.2° |
| C39 | C38 | N37 | C43 | 179.1° | 179.7° |
| C39 | C38 | C43 | C42 | 0.5° | 0.6° |
| C39 | C38 | C43 | BR44 | 179.8° | 179.7° |
| C38 | C39 | C40 | H36 | 179.0° | 179.7° |
| C41 | C42 | C43 | C38 | 1.1° | 0.9° |
| C41 | C42 | C43 | O45 | 179.6° | 179.4° |
| C41 | C42 | O45 | C46 | 0.5° | 0.0° |
| C41 | C42 | C43 | BR44 | 179.6° | 180.0° |
| C42 | C41 | C40 | H36 | 179.5° | 180.0° |
| N37 | C36 | C47 | N51 | 178.3° | 179.7° |
| C36 | N37 | C38 | C43 | 178.2° | 180.0° |
| N37 | C36 | C47 | C48 | 0.1° | 0.1° |
| N37 | C36 | C35 | H35 | 178.7° | 180.0° |
| C36 | C47 | N51 | C48 | 178.4° | 179.8° |
| C36 | C47 | N51 | C50 | 178.8° | 179.8° |
| C47 | C36 | N37 | C38 | 177.6° | 180.0° |
| C36 | C47 | C48 | S49 | 178.4° | 180.0° |
| C47 | C36 | C35 | H35 | 0.9° | 0.0° |
| C36 | C47 | C48 | H41 | 1.6° | 0.0° |
| C47 | N51 | C50 | N52 | 179.5° | 179.8° |
| C47 | N51 | C50 | S49 | 0.6° | 0.4° |
| N51 | C47 | C48 | S49 | 0.1° | 0.2° |
| N51 | C47 | C48 | H41 | 179.9° | 179.8° |
| N51 | C50 | N52 | S49 | 178.9° | 179.7° |
| N51 | C50 | N52 | C53 | 163.5° | 179.7° |
| C50 | N51 | C47 | C48 | 0.4° | 0.4° |
| N51 | C50 | S49 | C48 | 0.4° | 0.2° |
| N51 | C50 | N52 | H42 | 16.5° | 0.3° |
| N37 | C38 | C43 | C42 | 178.5° | 179.2° |
| N37 | C38 | C43 | BR44 | 0.8° | 0.0° |
| C38 | C43 | C42 | BR44 | 179.3° | 179.2° |
| C38 | C43 | C42 | O45 | 179.3° | 179.7° |
| C43 | C42 | O45 | C46 | 180.0° | 179.4° |
| C43 | C42 | C41 | H37 | 179.5° | 179.4° |
| O45 | C42 | C43 | BR44 | 0.1° | 0.5° |
| O45 | C42 | C41 | H37 | 0.0° | 0.0° |
| C42 | O45 | C46 | H38 | 180.0° | 60.0° |
| C42 | O45 | C46 | H39 | 60.0° | 60.0° |
| C42 | O45 | C46 | H40 | 60.0° | 180.0° |
| C56 | C55 | C53 | N52 | 122.3° | 180.0° |
| C56 | C55 | C53 | C57 | 125.0° | 120.0° |
| C56 | C55 | C53 | H43 | 118.0° | 120.1° |
| C56 | C55 | C57 | H43 | 116.7° | 120.0° |
| C56 | C55 | C53 | O54 | 59.1° | 0.0° |
| C55 | C56 | H44 | H45 | 120.0° | 120.0° |
| C55 | C56 | H44 | H46 | 120.0° | 120.0° |
| C55 | C56 | H45 | H46 | 120.0° | 120.0° |
| C56 | C55 | C57 | H47 | 180.0° | 60.0° |
| C56 | C55 | C57 | H48 | 60.0° | 60.0° |
| C56 | C55 | C57 | H49 | 60.0° | 180.0° |
| O45 | C46 | H38 | H39 | 120.0° | 120.0° |
| O45 | C46 | H38 | H40 | 120.0° | 120.0° |
| O45 | C46 | H39 | H40 | 120.0° | 120.0° |
| C50 | N52 | C53 | H42 | 180.0° | 180.0° |
| C50 | N52 | C53 | C55 | 179.1° | 180.0° |
| C50 | N52 | C53 | O54 | 0.4° | 0.1° |
| N52 | C50 | S49 | C48 | 179.4° | 180.0° |
| N52 | C53 | C55 | O54 | 178.6° | 179.9° |
| N52 | C53 | C55 | C57 | 112.7° | 60.0° |
| C53 | N52 | C50 | S49 | 15.4° | 0.1° |
| N52 | C53 | C55 | H43 | 4.3° | 59.9° |
| C53 | C55 | C57 | H43 | 117.0° | 120.0° |
| C55 | C53 | N52 | H42 | 0.9° | 0.1° |
| C53 | C55 | C56 | H44 | 180.0° | 60.0° |
| C53 | C55 | C56 | H45 | 60.0° | 180.0° |
| C53 | C55 | C56 | H46 | 60.0° | 60.0° |
| C53 | C55 | C57 | H47 | 53.7° | 179.9° |
| C53 | C55 | C57 | H48 | 66.3° | 60.0° |
| C53 | C55 | C57 | H49 | 173.7° | 60.0° |
| C57 | C55 | C53 | O54 | 65.9° | 120.1° |
| C57 | C55 | C56 | H44 | 54.2° | 60.0° |
| C57 | C55 | C56 | H45 | 65.8° | 59.9° |
| C57 | C55 | C56 | H46 | 174.2° | 180.0° |
| C55 | C57 | H47 | H48 | 120.0° | 120.0° |
| C55 | C57 | H47 | H49 | 120.0° | 120.0° |
| C55 | C57 | H48 | H49 | 120.0° | 120.0° |
| C47 | C48 | S49 | C50 | 0.2° | 0.0° |
| C47 | C48 | S49 | H41 | 180.0° | 180.0° |
| C50 | S49 | C48 | H41 | 179.8° | 180.0° |
| S49 | C50 | N52 | H42 | 164.6° | 180.0° |
| O54 | C53 | N52 | H42 | 179.6° | 180.0° |
| O54 | C53 | C55 | H43 | 177.1° | 120.0° |
| H2 | C5 | C6 | H4 | 146.2° | 0.1° |
| H3 | C5 | C6 | H4 | 5.8° | 145.0° |
| H4 | C6 | C7 | H5 | 152.8° | 154.3° |
| H5 | C7 | C8 | H6 | 0.0° | 0.1° |
| H5 | C7 | C8 | H7 | 179.9° | 180.0° |
| H9 | C12 | C13 | H10 | 149.9° | 99.9° |
| H9 | C12 | C13 | H11 | 27.6° | 23.2° |
| H10 | C13 | C14 | H12 | 45.0° | 35.8° |
| H11 | C13 | C14 | H12 | 77.3° | 158.9° |
| H12 | C14 | C15 | H13 | 79.1° | 37.8° |
| H12 | C14 | C15 | H14 | 43.0° | 159.9° |
| H15 | C19 | N24 | H25 | 159.9° | 145.0° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
| H19 | C22 | H20 | H21 | 119.9° | 120.0° |
| H22 | C23 | H23 | H24 | 120.0° | 120.1° |
| H26 | C28 | C29 | H27 | 96.4° | 145.7° |
| H26 | C28 | C29 | H28 | 25.0° | 23.0° |
| H26 | C28 | C32 | H33 | 41.4° | 0.1° |
| H26 | C28 | C32 | H34 | 81.0° | 121.3° |
| H27 | C29 | C30 | H29 | 1.1° | 37.6° |
| H27 | C29 | C30 | H30 | 120.0° | 161.0° |
| H28 | C29 | C30 | H29 | 122.4° | 85.1° |
| H28 | C29 | C30 | H30 | 1.3° | 38.3° |
| H29 | C30 | C31 | H31 | 26.0° | 37.6° |
| H29 | C30 | C31 | H32 | 96.0° | 85.1° |
| H30 | C30 | C31 | H31 | 147.1° | 161.0° |
| H30 | C30 | C31 | H32 | 25.1° | 38.3° |
| H31 | C31 | C32 | H33 | 165.0° | 145.7° |
| H31 | C31 | C32 | H34 | 42.7° | 24.3° |
| H32 | C31 | C32 | H33 | 43.0° | 23.0° |
| H32 | C31 | C32 | H34 | 79.3° | 98.4° |
| H36 | C40 | C41 | H37 | 0.6° | 0.1° |
| H38 | C46 | H39 | H40 | 120.0° | 120.0° |
| H43 | C55 | C56 | H44 | 62.3° | 179.9° |
| H43 | C55 | C56 | H45 | 177.7° | 60.0° |
| H43 | C55 | C56 | H46 | 57.7° | 60.1° |
| H43 | C55 | C57 | H47 | 63.3° | 60.0° |
| H43 | C55 | C57 | H48 | 176.7° | 180.0° |
| H43 | C55 | C57 | H49 | 56.8° | 60.0° |
| H44 | C56 | H45 | H46 | 120.0° | 120.0° |
| H47 | C57 | H48 | H49 | 120.0° | 120.0° |
