KJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | sing | 1.46Å | 1.56Å | |
| C14 | C15 | doub | 1.34Å | 1.35Å | |
| C13 | C12 | doub | 1.34Å | 1.33Å | |
| C47 | C12 | sing | 1.52Å | 1.53Å | |
| C12 | C11 | sing | 1.46Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | doub | 1.33Å | 1.34Å | |
| C10 | C09 | sing | 1.51Å | 1.55Å | |
| C45 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| O48 | C09 | sing | 1.43Å | 1.39Å | |
| C09 | C08 | sing | 1.53Å | 1.57Å | |
| O44 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C08 | C07 | sing | 1.53Å | 1.56Å | |
| C08 | C49 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.31Å | 1.35Å | |
| O50 | C51 | sing | 1.43Å | 1.42Å | |
| O50 | C07 | sing | 1.43Å | 1.40Å | |
| C07 | C06 | sing | 1.51Å | 1.58Å | |
| C43 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | sing | 1.51Å | 1.56Å | |
| C06 | C05 | doub | 1.33Å | 1.33Å | |
| C06 | C52 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | sing | 1.47Å | 1.56Å | |
| C20 | C21 | sing | 1.51Å | 1.55Å | |
| C21 | C22 | doub | 1.33Å | 1.36Å | |
| C04 | C03 | doub | 1.33Å | 1.34Å | |
| N40 | C41 | sing | 1.47Å | 1.46Å | |
| N40 | C38 | sing | 1.35Å | 1.45Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| C22 | C42 | sing | 1.51Å | 1.54Å | |
| C22 | C23 | sing | 1.47Å | 1.55Å | |
| S29 | C28 | sing | 1.76Å | 1.61Å | Aromatic |
| S29 | C30 | sing | 1.71Å | 1.62Å | Aromatic |
| C28 | C27 | doub | 1.34Å | 1.42Å | Aromatic |
| C38 | O37 | sing | 1.35Å | 1.40Å | |
| C38 | O39 | doub | 1.22Å | 1.18Å | |
| O37 | C32 | sing | 1.45Å | 1.40Å | |
| O25 | C23 | sing | 1.35Å | 1.43Å | |
| O25 | C26 | sing | 1.45Å | 1.39Å | |
| C23 | O24 | doub | 1.22Å | 1.18Å | |
| C27 | C26 | sing | 1.51Å | 1.60Å | |
| C27 | N31 | sing | 1.32Å | 1.48Å | Aromatic |
| C30 | C32 | sing | 1.51Å | 1.57Å | |
| C30 | N31 | doub | 1.29Å | 1.41Å | Aromatic |
| C02 | C26 | sing | 1.53Å | 1.57Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.56Å | |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| C34 | C36 | sing | 1.53Å | 1.54Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.09Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | H13 | sing | 1.10Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C35 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C41 | H33 | sing | 1.09Å | 1.10Å | |
| C41 | H34 | sing | 1.09Å | 1.10Å | |
| C41 | H35 | sing | 1.09Å | 1.10Å | |
| C42 | H36 | sing | 1.09Å | 1.10Å | |
| C42 | H37 | sing | 1.09Å | 1.10Å | |
| C42 | H38 | sing | 1.09Å | 1.10Å | |
| C43 | H39 | sing | 1.09Å | 1.10Å | |
| C43 | H40 | sing | 1.09Å | 1.10Å | |
| C43 | H41 | sing | 1.09Å | 1.10Å | |
| C45 | H42 | sing | 1.09Å | 1.10Å | |
| C45 | H43 | sing | 1.09Å | 1.10Å | |
| C45 | H44 | sing | 1.09Å | 1.10Å | |
| C46 | H45 | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H48 | sing | 1.09Å | 1.10Å | |
| C47 | H49 | sing | 1.09Å | 1.10Å | |
| C47 | H50 | sing | 1.09Å | 1.10Å | |
| C49 | H51 | sing | 1.09Å | 1.10Å | |
| C49 | H52 | sing | 1.09Å | 1.10Å | |
| C49 | H53 | sing | 1.09Å | 1.10Å | |
| C51 | H54 | sing | 1.09Å | 1.10Å | |
| C51 | H55 | sing | 1.09Å | 1.10Å | |
| C51 | H56 | sing | 1.09Å | 1.10Å | |
| C52 | H57 | sing | 1.09Å | 1.10Å | |
| C52 | H58 | sing | 1.09Å | 1.10Å | |
| C52 | H59 | sing | 1.09Å | 1.10Å | |
| N40 | H60 | sing | 0.97Å | 1.00Å | |
| O44 | H61 | sing | 0.97Å | 0.95Å | |
| O48 | H62 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C46 | C14 | C13 | 117.3° | 121.5° |
| C46 | C14 | C15 | 115.2° | 118.5° |
| C14 | C46 | H45 | 109.5° | 109.5° |
| C14 | C46 | H46 | 109.5° | 109.5° |
| C14 | C46 | H47 | 109.5° | 109.5° |
| C13 | C14 | C15 | 127.5° | 120.0° |
| C14 | C13 | C12 | 123.1° | 125.3° |
| C14 | C13 | H13 | 118.5° | 117.3° |
| C14 | C15 | C16 | 126.8° | 120.0° |
| C14 | C15 | H14 | 116.6° | 119.9° |
| C13 | C12 | C47 | 120.3° | 117.9° |
| C13 | C12 | C11 | 119.5° | 122.7° |
| C12 | C13 | H13 | 118.4° | 117.1° |
| C47 | C12 | C11 | 120.2° | 119.4° |
| C12 | C47 | H48 | 109.5° | 109.4° |
| C12 | C47 | H49 | 109.4° | 109.4° |
| C12 | C47 | H50 | 109.5° | 109.5° |
| C12 | C11 | C10 | 121.8° | 122.1° |
| C12 | C11 | H12 | 119.1° | 119.7° |
| C15 | C16 | C45 | 111.5° | 109.5° |
| C15 | C16 | C17 | 106.0° | 109.6° |
| C16 | C15 | H14 | 116.6° | 120.1° |
| C15 | C16 | H15 | 108.7° | 109.5° |
| C11 | C10 | C09 | 119.8° | 119.5° |
| C11 | C10 | H11 | 120.1° | 121.6° |
| C10 | C11 | H12 | 119.1° | 118.2° |
| C10 | C09 | O48 | 103.5° | 109.5° |
| C10 | C09 | C08 | 121.6° | 109.3° |
| C10 | C09 | H10 | 107.9° | 109.5° |
| C09 | C10 | H11 | 120.1° | 119.0° |
| C45 | C16 | C17 | 113.4° | 109.4° |
| C45 | C16 | H15 | 108.8° | 109.4° |
| C16 | C45 | H42 | 109.5° | 109.4° |
| C16 | C45 | H43 | 109.5° | 109.5° |
| C16 | C45 | H44 | 109.4° | 109.5° |
| C16 | C17 | O44 | 109.6° | 109.5° |
| C16 | C17 | C18 | 113.4° | 109.5° |
| C17 | C16 | H15 | 108.2° | 109.4° |
| C16 | C17 | H16 | 108.4° | 109.5° |
| O48 | C09 | C08 | 105.9° | 109.5° |
| O48 | C09 | H10 | 110.0° | 109.5° |
| C09 | O48 | H62 | 109.5° | 114.0° |
| C09 | C08 | C07 | 107.4° | 109.5° |
| C09 | C08 | C49 | 113.4° | 109.4° |
| C09 | C08 | H9 | 107.6° | 109.4° |
| C08 | C09 | H10 | 107.7° | 109.5° |
| O44 | C17 | C18 | 106.3° | 109.4° |
| O44 | C17 | H16 | 110.6° | 109.4° |
| C17 | O44 | H61 | 109.5° | 114.0° |
| C17 | C18 | C19 | 123.4° | 120.0° |
| C18 | C17 | H16 | 108.6° | 109.5° |
| C17 | C18 | H17 | 118.3° | 119.9° |
| C07 | C08 | C49 | 112.3° | 109.5° |
| C08 | C07 | O50 | 109.1° | 109.6° |
| C08 | C07 | C06 | 116.5° | 109.2° |
| C08 | C07 | H8 | 107.0° | 109.6° |
| C07 | C08 | H9 | 107.7° | 109.5° |
| C49 | C08 | H9 | 108.2° | 109.5° |
| C08 | C49 | H51 | 109.5° | 109.5° |
| C08 | C49 | H52 | 109.5° | 109.5° |
| C08 | C49 | H53 | 109.4° | 109.4° |
| C18 | C19 | C43 | 123.5° | 119.9° |
| C18 | C19 | C20 | 117.6° | 120.0° |
| C19 | C18 | H17 | 118.3° | 120.0° |
| C51 | O50 | C07 | 116.1° | 114.0° |
| O50 | C51 | H54 | 109.5° | 109.5° |
| O50 | C51 | H55 | 109.5° | 109.4° |
| O50 | C51 | H56 | 109.5° | 109.4° |
| O50 | C07 | C06 | 108.1° | 109.5° |
| O50 | C07 | H8 | 109.1° | 109.5° |
| C07 | C06 | C05 | 117.7° | 119.2° |
| C07 | C06 | C52 | 120.9° | 119.3° |
| C06 | C07 | H8 | 106.8° | 109.5° |
| C43 | C19 | C20 | 118.9° | 120.2° |
| C19 | C43 | H39 | 109.5° | 109.4° |
| C19 | C43 | H40 | 109.5° | 109.4° |
| C19 | C43 | H41 | 109.5° | 109.5° |
| C19 | C20 | C21 | 113.4° | 109.8° |
| C19 | C20 | H18 | 108.5° | 109.4° |
| C19 | C20 | H19 | 108.5° | 109.4° |
| C05 | C06 | C52 | 121.4° | 121.5° |
| C06 | C05 | C04 | 122.3° | 122.5° |
| C06 | C05 | H7 | 118.9° | 118.7° |
| C06 | C52 | H57 | 109.5° | 109.5° |
| C06 | C52 | H58 | 109.5° | 109.5° |
| C06 | C52 | H59 | 109.5° | 109.5° |
| C05 | C04 | C03 | 115.6° | 119.4° |
| C05 | C04 | H6 | 122.2° | 121.7° |
| C04 | C05 | H7 | 118.8° | 118.8° |
| C20 | C21 | C22 | 124.4° | 120.1° |
| C21 | C20 | H18 | 108.5° | 109.4° |
| C21 | C20 | H19 | 108.5° | 109.5° |
| C20 | C21 | H20 | 117.8° | 120.2° |
| C21 | C22 | C42 | 122.8° | 120.1° |
| C21 | C22 | C23 | 117.7° | 119.9° |
| C22 | C21 | H20 | 117.8° | 119.7° |
| C04 | C03 | C02 | 121.5° | 119.8° |
| C04 | C03 | H5 | 119.3° | 119.9° |
| C03 | C04 | H6 | 122.2° | 118.8° |
| C41 | N40 | C38 | 116.0° | 120.0° |
| N40 | C41 | H33 | 109.5° | 109.5° |
| N40 | C41 | H34 | 109.5° | 109.5° |
| N40 | C41 | H35 | 109.5° | 109.4° |
| C41 | N40 | H60 | 122.0° | 120.0° |
| N40 | C38 | O37 | 117.5° | 120.0° |
| N40 | C38 | O39 | 120.4° | 120.0° |
| C38 | N40 | H60 | 122.0° | 120.0° |
| C03 | C02 | C26 | 110.1° | 109.5° |
| C03 | C02 | C01 | 108.6° | 109.4° |
| C03 | C02 | H4 | 108.5° | 109.5° |
| C02 | C03 | H5 | 119.2° | 120.2° |
| C42 | C22 | C23 | 119.4° | 120.1° |
| C22 | C42 | H36 | 109.5° | 109.5° |
| C22 | C42 | H37 | 109.5° | 109.5° |
| C22 | C42 | H38 | 109.5° | 109.4° |
| C22 | C23 | O25 | 117.8° | 120.1° |
| C22 | C23 | O24 | 121.4° | 120.0° |
| C28 | S29 | C30 | 99.2° | 90.3° |
| S29 | C28 | C27 | 109.9° | 107.9° |
| S29 | C28 | H22 | 125.0° | 126.1° |
| S29 | C30 | C32 | 124.5° | 124.9° |
| S29 | C30 | N31 | 110.4° | 110.2° |
| C28 | C27 | C26 | 125.3° | 122.8° |
| C28 | C27 | N31 | 110.4° | 114.5° |
| C27 | C28 | H22 | 125.1° | 126.0° |
| O37 | C38 | O39 | 122.1° | 120.0° |
| C38 | O37 | C32 | 120.5° | 117.0° |
| O37 | C32 | C30 | 100.7° | 109.5° |
| O37 | C32 | C33 | 105.2° | 109.5° |
| O37 | C32 | H23 | 112.9° | 109.5° |
| C23 | O25 | C26 | 121.2° | 116.9° |
| O25 | C23 | O24 | 120.8° | 120.0° |
| O25 | C26 | C27 | 107.2° | 109.5° |
| O25 | C26 | C02 | 105.5° | 109.5° |
| O25 | C26 | H21 | 112.8° | 109.4° |
| C26 | C27 | N31 | 124.3° | 122.7° |
| C27 | C26 | C02 | 111.5° | 109.4° |
| C27 | C26 | H21 | 109.7° | 109.5° |
| C27 | N31 | C30 | 110.1° | 117.1° |
| C32 | C30 | N31 | 125.0° | 124.9° |
| C30 | C32 | C33 | 116.5° | 109.5° |
| C30 | C32 | H23 | 110.4° | 109.4° |
| C26 | C02 | C01 | 112.2° | 109.5° |
| C26 | C02 | H4 | 108.4° | 109.5° |
| C02 | C26 | H21 | 110.1° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.0° | 109.4° |
| C32 | C33 | C34 | 116.6° | 109.5° |
| C33 | C32 | H23 | 110.8° | 109.5° |
| C32 | C33 | H24 | 107.7° | 109.5° |
| C32 | C33 | H25 | 107.7° | 109.5° |
| C33 | C34 | C35 | 111.9° | 109.5° |
| C33 | C34 | C36 | 111.9° | 109.5° |
| C34 | C33 | H24 | 107.7° | 109.5° |
| C34 | C33 | H25 | 107.6° | 109.4° |
| C33 | C34 | H26 | 106.9° | 109.4° |
| C35 | C34 | C36 | 111.7° | 109.5° |
| C35 | C34 | H26 | 106.9° | 109.5° |
| C34 | C35 | H27 | 109.5° | 109.5° |
| C34 | C35 | H28 | 109.5° | 109.5° |
| C34 | C35 | H29 | 109.5° | 109.5° |
| C36 | C34 | H26 | 107.1° | 109.5° |
| C34 | C36 | H30 | 109.5° | 109.5° |
| C34 | C36 | H31 | 109.5° | 109.5° |
| C34 | C36 | H32 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.4° |
| H24 | C33 | H25 | 109.5° | 109.5° |
| H27 | C35 | H28 | 109.5° | 109.4° |
| H27 | C35 | H29 | 109.5° | 109.4° |
| H28 | C35 | H29 | 109.4° | 109.5° |
| H30 | C36 | H31 | 109.5° | 109.5° |
| H30 | C36 | H32 | 109.5° | 109.4° |
| H31 | C36 | H32 | 109.5° | 109.5° |
| H33 | C41 | H34 | 109.5° | 109.5° |
| H33 | C41 | H35 | 109.4° | 109.5° |
| H34 | C41 | H35 | 109.5° | 109.4° |
| H36 | C42 | H37 | 109.5° | 109.5° |
| H36 | C42 | H38 | 109.4° | 109.5° |
| H37 | C42 | H38 | 109.5° | 109.5° |
| H39 | C43 | H40 | 109.4° | 109.5° |
| H39 | C43 | H41 | 109.5° | 109.5° |
| H40 | C43 | H41 | 109.4° | 109.5° |
| H42 | C45 | H43 | 109.4° | 109.5° |
| H42 | C45 | H44 | 109.5° | 109.4° |
| H43 | C45 | H44 | 109.5° | 109.5° |
| H45 | C46 | H46 | 109.5° | 109.5° |
| H45 | C46 | H47 | 109.4° | 109.4° |
| H46 | C46 | H47 | 109.4° | 109.5° |
| H48 | C47 | H49 | 109.5° | 109.5° |
| H48 | C47 | H50 | 109.4° | 109.5° |
| H49 | C47 | H50 | 109.5° | 109.5° |
| H51 | C49 | H52 | 109.5° | 109.5° |
| H51 | C49 | H53 | 109.4° | 109.4° |
| H52 | C49 | H53 | 109.5° | 109.5° |
| H54 | C51 | H55 | 109.4° | 109.5° |
| H54 | C51 | H56 | 109.4° | 109.5° |
| H55 | C51 | H56 | 109.5° | 109.5° |
| H57 | C52 | H58 | 109.4° | 109.5° |
| H57 | C52 | H59 | 109.5° | 109.4° |
| H58 | C52 | H59 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C46 | C14 | C13 | C15 | 178.8° | 177.5° |
| C46 | C14 | C13 | C12 | 105.3° | 34.0° |
| C46 | C14 | C15 | C16 | 178.8° | 177.5° |
| C46 | C14 | C13 | H13 | 74.6° | 141.0° |
| C46 | C14 | C15 | H14 | 1.2° | 2.5° |
| C14 | C46 | H45 | H46 | 120.0° | 120.0° |
| C14 | C46 | H45 | H47 | 120.0° | 120.0° |
| C14 | C46 | H46 | H47 | 120.0° | 120.0° |
| C14 | C13 | C12 | H13 | 180.0° | 175.0° |
| C14 | C13 | C12 | C47 | 179.2° | 166.2° |
| C14 | C13 | C12 | C11 | 1.4° | 14.4° |
| C13 | C14 | C15 | C16 | 2.4° | 0.1° |
| C13 | C14 | C15 | H14 | 177.7° | 179.9° |
| C13 | C14 | C46 | H45 | 180.0° | 0.0° |
| C13 | C14 | C46 | H46 | 60.0° | 120.0° |
| C13 | C14 | C46 | H47 | 60.0° | 119.9° |
| C15 | C14 | C13 | C12 | 75.8° | 148.4° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C45 | 97.7° | 78.8° |
| C14 | C15 | C16 | C17 | 138.4° | 161.2° |
| C15 | C14 | C13 | H13 | 104.2° | 36.5° |
| C14 | C15 | C16 | H15 | 22.2° | 41.2° |
| C15 | C14 | C46 | H45 | 1.0° | 177.6° |
| C15 | C14 | C46 | H46 | 121.1° | 57.5° |
| C15 | C14 | C46 | H47 | 119.0° | 62.5° |
| C13 | C12 | C47 | C11 | 179.4° | 179.4° |
| C13 | C12 | C11 | C10 | 127.4° | 162.6° |
| C13 | C12 | C11 | H12 | 52.6° | 19.8° |
| C13 | C12 | C47 | H48 | 180.0° | 179.4° |
| C13 | C12 | C47 | H49 | 60.0° | 59.4° |
| C13 | C12 | C47 | H50 | 60.0° | 60.5° |
| C47 | C12 | C11 | C10 | 53.2° | 18.0° |
| C47 | C12 | C11 | H12 | 126.8° | 159.6° |
| C47 | C12 | C13 | H13 | 0.8° | 8.9° |
| C12 | C47 | H48 | H49 | 120.0° | 119.9° |
| C12 | C47 | H48 | H50 | 120.0° | 120.0° |
| C12 | C47 | H49 | H50 | 120.0° | 120.0° |
| C12 | C11 | C10 | H12 | 180.0° | 177.7° |
| C12 | C11 | C10 | C09 | 178.6° | 177.2° |
| C12 | C11 | C10 | H11 | 1.4° | 3.3° |
| C11 | C12 | C13 | H13 | 178.7° | 170.5° |
| C11 | C12 | C47 | H48 | 0.6° | 0.0° |
| C11 | C12 | C47 | H49 | 119.4° | 120.0° |
| C11 | C12 | C47 | H50 | 120.6° | 120.0° |
| C15 | C16 | C45 | C17 | 119.7° | 120.1° |
| C15 | C16 | C45 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | H15 | 116.4° | 120.0° |
| C15 | C16 | C17 | O44 | 37.7° | 3.4° |
| C15 | C16 | C17 | C18 | 156.2° | 123.4° |
| C15 | C16 | C17 | H16 | 83.1° | 116.6° |
| C15 | C16 | C45 | H42 | 180.0° | 59.9° |
| C15 | C16 | C45 | H43 | 60.0° | 180.0° |
| C15 | C16 | C45 | H44 | 60.0° | 60.0° |
| C11 | C10 | C09 | H11 | 180.0° | 179.5° |
| C11 | C10 | C09 | O48 | 43.2° | 69.2° |
| C11 | C10 | C09 | C08 | 75.3° | 50.7° |
| C11 | C10 | C09 | H10 | 159.8° | 170.7° |
| C10 | C09 | O48 | C08 | 128.9° | 119.8° |
| C10 | C09 | O48 | H10 | 115.0° | 120.1° |
| C10 | C09 | C08 | H10 | 125.0° | 120.0° |
| C10 | C09 | C08 | C07 | 171.4° | 117.0° |
| C10 | C09 | C08 | C49 | 63.9° | 123.0° |
| C10 | C09 | C08 | H9 | 55.7° | 3.1° |
| C09 | C10 | C11 | H12 | 1.4° | 0.5° |
| C10 | C09 | O48 | H62 | 180.0° | 60.1° |
| C45 | C16 | C17 | H15 | 120.8° | 119.9° |
| C45 | C16 | C17 | O44 | 160.4° | 123.5° |
| C45 | C16 | C17 | C18 | 81.0° | 116.6° |
| C45 | C16 | C15 | H14 | 82.3° | 101.2° |
| C45 | C16 | C17 | H16 | 39.7° | 3.5° |
| C16 | C45 | H42 | H43 | 120.0° | 120.0° |
| C16 | C45 | H42 | H44 | 120.0° | 119.9° |
| C16 | C45 | H43 | H44 | 120.0° | 120.1° |
| C16 | C17 | O44 | C18 | 122.9° | 120.0° |
| C16 | C17 | O44 | H16 | 119.4° | 120.0° |
| C16 | C17 | C18 | H16 | 120.6° | 120.1° |
| C16 | C17 | C18 | C19 | 144.1° | 149.0° |
| C17 | C16 | C15 | H14 | 41.6° | 18.8° |
| C16 | C17 | C18 | H17 | 35.9° | 31.1° |
| C17 | C16 | C45 | H42 | 60.3° | 180.0° |
| C17 | C16 | C45 | H43 | 59.7° | 60.0° |
| C17 | C16 | C45 | H44 | 179.6° | 60.1° |
| C16 | C17 | O44 | H61 | 180.0° | 64.9° |
| O48 | C09 | C08 | H10 | 117.7° | 120.1° |
| O48 | C09 | C08 | C07 | 71.2° | 123.1° |
| O48 | C09 | C08 | C49 | 53.4° | 3.1° |
| O48 | C09 | C08 | H9 | 173.0° | 116.9° |
| O48 | C09 | C10 | H11 | 136.8° | 110.3° |
| C09 | C08 | C07 | C49 | 125.3° | 120.0° |
| C09 | C08 | C07 | H9 | 115.7° | 120.0° |
| C09 | C08 | C49 | H9 | 119.3° | 119.9° |
| C09 | C08 | C07 | O50 | 73.2° | 20.2° |
| C09 | C08 | C07 | C06 | 164.2° | 140.1° |
| C09 | C08 | C07 | H8 | 44.7° | 99.9° |
| C08 | C09 | C10 | H11 | 104.7° | 129.8° |
| C09 | C08 | C49 | H51 | 180.0° | 60.0° |
| C09 | C08 | C49 | H52 | 60.0° | 60.0° |
| C09 | C08 | C49 | H53 | 60.0° | 180.0° |
| C08 | C09 | O48 | H62 | 51.1° | 180.0° |
| O44 | C17 | C18 | H16 | 119.0° | 119.9° |
| O44 | C17 | C18 | C19 | 95.4° | 29.0° |
| O44 | C17 | C16 | H15 | 78.8° | 116.7° |
| O44 | C17 | C18 | H17 | 84.6° | 151.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C43 | 2.0° | 0.2° |
| C17 | C18 | C19 | C20 | 179.4° | 180.0° |
| C18 | C17 | C16 | H15 | 39.8° | 3.3° |
| C18 | C17 | O44 | H61 | 57.1° | 55.1° |
| C07 | C08 | C49 | H9 | 118.8° | 120.1° |
| C08 | C07 | O50 | C51 | 159.8° | 150.3° |
| C08 | C07 | O50 | C06 | 127.6° | 119.7° |
| C08 | C07 | O50 | H8 | 116.6° | 120.2° |
| C08 | C07 | C06 | H8 | 119.6° | 119.9° |
| C08 | C07 | C06 | C05 | 129.3° | 69.5° |
| C08 | C07 | C06 | C52 | 52.8° | 110.4° |
| C07 | C08 | C09 | H10 | 46.4° | 3.0° |
| C07 | C08 | C49 | H51 | 58.1° | 60.0° |
| C07 | C08 | C49 | H52 | 62.0° | 180.0° |
| C07 | C08 | C49 | H53 | 178.0° | 60.0° |
| C49 | C08 | C07 | O50 | 161.5° | 140.2° |
| C49 | C08 | C07 | C06 | 38.9° | 99.9° |
| C49 | C08 | C07 | H8 | 80.6° | 20.0° |
| C49 | C08 | C09 | H10 | 171.1° | 117.0° |
| C08 | C49 | H51 | H52 | 120.0° | 120.1° |
| C08 | C49 | H51 | H53 | 120.0° | 120.0° |
| C08 | C49 | H52 | H53 | 120.0° | 120.0° |
| C18 | C19 | C43 | C20 | 177.4° | 179.9° |
| C18 | C19 | C20 | C21 | 119.3° | 113.3° |
| C19 | C18 | C17 | H16 | 23.6° | 90.9° |
| C18 | C19 | C20 | H18 | 120.1° | 126.6° |
| C18 | C19 | C20 | H19 | 1.2° | 6.9° |
| C18 | C19 | C43 | H39 | 180.0° | 35.6° |
| C18 | C19 | C43 | H40 | 60.0° | 155.6° |
| C18 | C19 | C43 | H41 | 60.0° | 84.4° |
| C51 | O50 | C07 | C06 | 72.7° | 90.0° |
| C51 | O50 | C07 | H8 | 43.2° | 30.1° |
| O50 | C51 | H54 | H55 | 120.0° | 119.9° |
| O50 | C51 | H54 | H56 | 120.0° | 120.0° |
| O50 | C51 | H55 | H56 | 120.0° | 119.9° |
| O50 | C07 | C06 | H8 | 117.3° | 120.1° |
| O50 | C07 | C06 | C05 | 107.6° | 170.5° |
| O50 | C07 | C06 | C52 | 70.3° | 9.6° |
| O50 | C07 | C08 | H9 | 42.5° | 99.8° |
| C07 | O50 | C51 | H54 | 180.0° | 59.9° |
| C07 | O50 | C51 | H55 | 60.0° | 60.1° |
| C07 | O50 | C51 | H56 | 60.0° | 180.0° |
| C07 | C06 | C05 | C52 | 177.9° | 179.9° |
| C07 | C06 | C05 | C04 | 179.2° | 179.8° |
| C07 | C06 | C05 | H7 | 0.8° | 0.2° |
| C06 | C07 | C08 | H9 | 80.2° | 20.2° |
| C07 | C06 | C52 | H57 | 180.0° | 179.9° |
| C07 | C06 | C52 | H58 | 60.0° | 59.9° |
| C07 | C06 | C52 | H59 | 60.0° | 60.1° |
| C43 | C19 | C20 | C21 | 63.1° | 66.8° |
| C43 | C19 | C18 | H17 | 178.0° | 179.8° |
| C43 | C19 | C20 | H18 | 57.5° | 53.2° |
| C43 | C19 | C20 | H19 | 176.3° | 173.0° |
| C19 | C43 | H39 | H40 | 120.0° | 120.0° |
| C19 | C43 | H39 | H41 | 120.0° | 120.0° |
| C19 | C43 | H40 | H41 | 120.0° | 120.0° |
| C19 | C20 | C21 | H18 | 120.6° | 120.1° |
| C19 | C20 | C21 | H19 | 120.5° | 120.2° |
| C19 | C20 | C21 | C22 | 110.8° | 120.1° |
| C20 | C19 | C18 | H17 | 0.6° | 0.1° |
| C19 | C20 | H18 | H19 | 118.2° | 119.8° |
| C19 | C20 | C21 | H20 | 69.2° | 60.0° |
| C20 | C19 | C43 | H39 | 2.6° | 144.3° |
| C20 | C19 | C43 | H40 | 122.6° | 24.3° |
| C20 | C19 | C43 | H41 | 117.4° | 95.7° |
| C06 | C05 | C04 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 78.7° | 179.8° |
| C06 | C05 | C04 | H6 | 101.3° | 0.0° |
| C05 | C06 | C07 | H8 | 9.7° | 50.4° |
| C05 | C06 | C52 | H57 | 2.2° | 0.0° |
| C05 | C06 | C52 | H58 | 122.2° | 120.0° |
| C05 | C06 | C52 | H59 | 117.9° | 120.0° |
| C52 | C06 | C05 | C04 | 2.9° | 0.1° |
| C52 | C06 | C05 | H7 | 177.1° | 179.9° |
| C52 | C06 | C07 | H8 | 172.4° | 129.7° |
| C06 | C52 | H57 | H58 | 120.0° | 120.0° |
| C06 | C52 | H57 | H59 | 120.0° | 120.0° |
| C06 | C52 | H58 | H59 | 120.0° | 120.0° |
| C05 | C04 | C03 | H6 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 179.8° | 179.7° |
| C05 | C04 | C03 | H5 | 0.2° | 0.4° |
| C20 | C21 | C22 | H20 | 180.0° | 179.9° |
| C20 | C21 | C22 | C42 | 0.8° | 0.1° |
| C20 | C21 | C22 | C23 | 179.5° | 179.8° |
| C21 | C20 | H18 | H19 | 118.2° | 119.9° |
| C21 | C22 | C42 | C23 | 178.7° | 179.8° |
| C21 | C22 | C23 | O25 | 5.9° | 179.5° |
| C21 | C22 | C23 | O24 | 173.8° | 0.4° |
| C22 | C21 | C20 | H18 | 9.8° | 119.8° |
| C22 | C21 | C20 | H19 | 128.7° | 0.0° |
| C21 | C22 | C42 | H36 | 180.0° | 65.0° |
| C21 | C22 | C42 | H37 | 60.0° | 175.0° |
| C21 | C22 | C42 | H38 | 60.0° | 55.0° |
| C04 | C03 | C02 | H5 | 180.0° | 179.9° |
| C04 | C03 | C02 | C26 | 129.1° | 132.5° |
| C04 | C03 | C02 | C01 | 107.7° | 12.5° |
| C04 | C03 | C02 | H4 | 10.6° | 107.4° |
| C03 | C04 | C05 | H7 | 101.3° | 0.2° |
| C41 | N40 | C38 | H60 | 180.0° | 179.9° |
| C41 | N40 | C38 | O37 | 46.9° | 180.0° |
| C41 | N40 | C38 | O39 | 134.1° | 0.1° |
| N40 | C41 | H33 | H34 | 120.0° | 120.0° |
| N40 | C41 | H33 | H35 | 120.0° | 120.0° |
| N40 | C41 | H34 | H35 | 120.0° | 119.9° |
| N40 | C38 | O37 | O39 | 178.9° | 179.9° |
| N40 | C38 | O37 | C32 | 141.1° | 179.9° |
| C38 | N40 | C41 | H33 | 180.0° | 60.0° |
| C38 | N40 | C41 | H34 | 60.0° | 179.9° |
| C38 | N40 | C41 | H35 | 60.0° | 60.0° |
| C03 | C02 | C26 | O25 | 42.6° | 82.2° |
| C03 | C02 | C26 | C27 | 73.4° | 37.8° |
| C03 | C02 | C26 | C01 | 121.1° | 120.0° |
| C03 | C02 | C26 | H4 | 118.5° | 120.1° |
| C03 | C02 | C01 | H4 | 118.0° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C02 | C03 | C04 | H6 | 0.2° | 0.1° |
| C03 | C02 | C26 | H21 | 164.6° | 157.8° |
| C42 | C22 | C23 | O25 | 172.8° | 0.3° |
| C42 | C22 | C23 | O24 | 7.5° | 179.7° |
| C42 | C22 | C21 | H20 | 179.2° | 179.9° |
| C22 | C42 | H36 | H37 | 120.0° | 120.0° |
| C22 | C42 | H36 | H38 | 120.0° | 120.0° |
| C22 | C42 | H37 | H38 | 120.0° | 119.9° |
| C22 | C23 | O25 | O24 | 179.7° | 180.0° |
| C22 | C23 | O25 | C26 | 172.2° | 179.3° |
| C23 | C22 | C21 | H20 | 0.5° | 0.1° |
| C23 | C22 | C42 | H36 | 1.3° | 115.2° |
| C23 | C22 | C42 | H37 | 121.3° | 4.8° |
| C23 | C22 | C42 | H38 | 118.6° | 124.8° |
| S29 | C28 | C27 | H22 | 180.0° | 180.0° |
| S29 | C28 | C27 | C26 | 179.9° | 180.0° |
| S29 | C28 | C27 | N31 | 0.7° | 0.3° |
| C28 | S29 | C30 | C32 | 178.9° | 179.8° |
| C28 | S29 | C30 | N31 | 0.8° | 0.0° |
| C30 | S29 | C28 | C27 | 0.9° | 0.2° |
| S29 | C30 | C32 | O37 | 32.1° | 45.1° |
| S29 | C30 | N31 | C27 | 0.5° | 0.1° |
| S29 | C30 | C32 | N31 | 177.8° | 179.9° |
| S29 | C30 | C32 | C33 | 80.9° | 74.9° |
| C30 | S29 | C28 | H22 | 179.1° | 179.8° |
| S29 | C30 | C32 | H23 | 151.6° | 165.1° |
| C28 | C27 | C26 | O25 | 0.2° | 40.2° |
| C28 | C27 | C26 | N31 | 179.1° | 179.7° |
| C28 | C27 | N31 | C30 | 0.1° | 0.3° |
| C28 | C27 | C26 | C02 | 114.8° | 79.9° |
| C28 | C27 | C26 | H21 | 123.0° | 160.2° |
| C38 | O37 | C32 | C30 | 146.8° | 150.0° |
| C38 | O37 | C32 | C33 | 91.8° | 90.0° |
| C38 | O37 | C32 | H23 | 29.1° | 30.0° |
| O37 | C38 | N40 | H60 | 133.1° | 0.1° |
| O39 | C38 | O37 | C32 | 40.0° | 0.0° |
| O39 | C38 | N40 | H60 | 45.9° | 180.0° |
| O37 | C32 | C30 | C33 | 113.0° | 120.0° |
| O37 | C32 | C30 | H23 | 119.5° | 120.0° |
| O37 | C32 | C30 | N31 | 145.7° | 135.0° |
| O37 | C32 | C33 | H23 | 122.3° | 120.0° |
| O37 | C32 | C33 | C34 | 168.0° | 65.0° |
| O37 | C32 | C33 | H24 | 71.0° | 55.0° |
| O37 | C32 | C33 | H25 | 47.0° | 175.0° |
| C23 | O25 | C26 | C27 | 87.1° | 26.3° |
| C23 | O25 | C26 | C02 | 154.0° | 146.3° |
| C23 | O25 | C26 | H21 | 33.7° | 93.8° |
| C26 | O25 | C23 | O24 | 8.1° | 0.7° |
| O25 | C26 | C27 | C02 | 115.0° | 120.0° |
| O25 | C26 | C27 | H21 | 122.8° | 120.0° |
| O25 | C26 | C27 | N31 | 178.9° | 139.5° |
| O25 | C26 | C02 | H21 | 122.0° | 120.0° |
| O25 | C26 | C02 | C01 | 78.4° | 37.8° |
| O25 | C26 | C02 | H4 | 161.1° | 157.7° |
| C26 | C27 | N31 | C30 | 179.4° | 180.0° |
| C27 | C26 | C02 | H21 | 122.0° | 120.0° |
| C27 | C26 | C02 | C01 | 165.5° | 157.8° |
| C27 | C26 | C02 | H4 | 45.1° | 82.2° |
| C26 | C27 | C28 | H22 | 0.1° | 0.0° |
| C27 | N31 | C30 | C32 | 178.6° | 180.0° |
| N31 | C27 | C26 | C02 | 66.1° | 100.5° |
| N31 | C27 | C26 | H21 | 56.2° | 19.5° |
| N31 | C27 | C28 | H22 | 179.3° | 179.7° |
| C30 | C32 | C33 | H23 | 127.3° | 120.0° |
| C30 | C32 | C33 | C34 | 57.5° | 175.0° |
| C30 | C32 | C33 | H24 | 178.6° | 65.0° |
| C30 | C32 | C33 | H25 | 63.5° | 55.0° |
| N31 | C30 | C32 | C33 | 101.3° | 105.0° |
| N31 | C30 | C32 | H23 | 26.2° | 15.0° |
| C26 | C02 | C01 | H4 | 120.0° | 120.0° |
| C26 | C02 | C01 | H1 | 58.0° | 60.0° |
| C26 | C02 | C01 | H2 | 61.9° | 180.0° |
| C26 | C02 | C01 | H3 | 178.1° | 60.0° |
| C26 | C02 | C03 | H5 | 50.9° | 47.6° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | C03 | H5 | 72.3° | 167.6° |
| C01 | C02 | C26 | H21 | 43.6° | 82.2° |
| C32 | C33 | C34 | H24 | 121.0° | 120.0° |
| C32 | C33 | C34 | H25 | 121.0° | 120.0° |
| C32 | C33 | C34 | C35 | 175.2° | 175.0° |
| C32 | C33 | C34 | C36 | 58.5° | 65.0° |
| C32 | C33 | H24 | H25 | 116.8° | 120.0° |
| C32 | C33 | C34 | H26 | 58.5° | 55.0° |
| C33 | C34 | C35 | C36 | 126.4° | 120.0° |
| C33 | C34 | C35 | H26 | 116.7° | 120.0° |
| C33 | C34 | C36 | H26 | 116.8° | 120.0° |
| C34 | C33 | C32 | H23 | 69.8° | 55.0° |
| C34 | C33 | H24 | H25 | 116.7° | 120.0° |
| C33 | C34 | C35 | H27 | 180.0° | 60.0° |
| C33 | C34 | C35 | H28 | 60.0° | 180.0° |
| C33 | C34 | C35 | H29 | 60.0° | 60.0° |
| C33 | C34 | C36 | H30 | 180.0° | 60.0° |
| C33 | C34 | C36 | H31 | 60.0° | 60.0° |
| C33 | C34 | C36 | H32 | 60.0° | 180.0° |
| C35 | C34 | C36 | H26 | 116.8° | 120.0° |
| C35 | C34 | C33 | H24 | 63.7° | 55.0° |
| C35 | C34 | C33 | H25 | 54.2° | 65.0° |
| C34 | C35 | H27 | H28 | 120.0° | 120.0° |
| C34 | C35 | H27 | H29 | 120.0° | 120.0° |
| C34 | C35 | H28 | H29 | 120.0° | 120.1° |
| C35 | C34 | C36 | H30 | 53.6° | 60.0° |
| C35 | C34 | C36 | H31 | 173.6° | 180.0° |
| C35 | C34 | C36 | H32 | 66.4° | 59.9° |
| C36 | C34 | C33 | H24 | 62.6° | 175.0° |
| C36 | C34 | C33 | H25 | 179.5° | 55.0° |
| C36 | C34 | C35 | H27 | 53.6° | 60.0° |
| C36 | C34 | C35 | H28 | 66.5° | 59.9° |
| C36 | C34 | C35 | H29 | 173.6° | 180.0° |
| C34 | C36 | H30 | H31 | 120.0° | 120.0° |
| C34 | C36 | H30 | H32 | 120.0° | 119.9° |
| C34 | C36 | H31 | H32 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 62.0° | 180.0° |
| H2 | C01 | C02 | H4 | 178.0° | 60.0° |
| H3 | C01 | C02 | H4 | 58.0° | 60.0° |
| H4 | C02 | C03 | H5 | 169.4° | 72.5° |
| H4 | C02 | C26 | H21 | 76.9° | 37.8° |
| H5 | C03 | C04 | H6 | 179.8° | 179.8° |
| H6 | C04 | C05 | H7 | 78.7° | 180.0° |
| H8 | C07 | C08 | H9 | 160.4° | 140.1° |
| H9 | C08 | C09 | H10 | 69.3° | 123.0° |
| H9 | C08 | C49 | H51 | 60.7° | 180.0° |
| H9 | C08 | C49 | H52 | 179.3° | 59.9° |
| H9 | C08 | C49 | H53 | 59.3° | 60.0° |
| H10 | C09 | C10 | H11 | 20.2° | 9.8° |
| H10 | C09 | O48 | H62 | 65.0° | 59.9° |
| H11 | C10 | C11 | H12 | 178.6° | 179.0° |
| H14 | C15 | C16 | H15 | 157.8° | 138.8° |
| H15 | C16 | C17 | H16 | 160.5° | 123.4° |
| H15 | C16 | C45 | H42 | 60.2° | 60.1° |
| H15 | C16 | C45 | H43 | 179.9° | 59.9° |
| H15 | C16 | C45 | H44 | 59.9° | 180.0° |
| H16 | C17 | C18 | H17 | 156.4° | 89.0° |
| H16 | C17 | O44 | H61 | 60.6° | 175.1° |
| H18 | C20 | C21 | H20 | 170.3° | 60.0° |
| H19 | C20 | C21 | H20 | 51.4° | 179.8° |
| H23 | C32 | C33 | H24 | 51.3° | 175.0° |
| H23 | C32 | C33 | H25 | 169.2° | 64.9° |
| H24 | C33 | C34 | H26 | 179.5° | 65.0° |
| H25 | C33 | C34 | H26 | 62.5° | 175.0° |
| H26 | C34 | C35 | H27 | 63.3° | 180.0° |
| H26 | C34 | C35 | H28 | 176.6° | 60.1° |
| H26 | C34 | C35 | H29 | 56.7° | 60.0° |
| H26 | C34 | C36 | H30 | 63.2° | 180.0° |
| H26 | C34 | C36 | H31 | 56.8° | 60.0° |
| H26 | C34 | C36 | H32 | 176.8° | 60.1° |
| H27 | C35 | H28 | H29 | 119.9° | 119.9° |
| H30 | C36 | H31 | H32 | 120.0° | 120.0° |
| H33 | C41 | H34 | H35 | 120.0° | 120.1° |
| H33 | C41 | N40 | H60 | 0.0° | 120.0° |
| H34 | C41 | N40 | H60 | 120.0° | 0.0° |
| H35 | C41 | N40 | H60 | 120.0° | 119.9° |
| H36 | C42 | H37 | H38 | 119.9° | 120.1° |
| H39 | C43 | H40 | H41 | 120.0° | 120.0° |
| H42 | C45 | H43 | H44 | 120.0° | 120.0° |
| H45 | C46 | H46 | H47 | 119.9° | 119.9° |
| H48 | C47 | H49 | H50 | 120.0° | 120.1° |
| H51 | C49 | H52 | H53 | 120.0° | 120.0° |
| H54 | C51 | H55 | H56 | 120.0° | 120.1° |
| H57 | C52 | H58 | H59 | 120.0° | 119.9° |
