5LJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.33Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C03 | C16 | sing | 1.53Å | 1.51Å | |
| C03 | N04 | sing | 1.48Å | 1.46Å | |
| N04 | C05 | sing | 1.37Å | 1.47Å | |
| C05 | O15 | doub | 1.21Å | 1.15Å | |
| C05 | C06 | sing | 1.51Å | 1.47Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C06 | N14 | sing | 1.48Å | 1.46Å | |
| C07 | C08 | sing | 1.53Å | 1.58Å | |
| C08 | C13 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N14 | C42 | sing | 1.36Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | N19 | sing | 1.34Å | 1.43Å | |
| C18 | O46 | doub | 1.22Å | 1.19Å | |
| N19 | C20 | sing | 1.46Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.61Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.61Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | N26 | sing | 1.46Å | 1.46Å | |
| N26 | C27 | sing | 1.35Å | 1.37Å | Aromatic |
| N26 | N45 | sing | 1.29Å | 1.32Å | Aromatic |
| C27 | C28 | doub | 1.35Å | 1.44Å | Aromatic |
| C28 | N44 | sing | 1.34Å | 1.34Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.57Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C42 | sing | 1.51Å | 1.51Å | |
| C30 | N31 | sing | 1.46Å | 1.47Å | |
| N31 | C32 | sing | 1.35Å | 1.48Å | |
| C32 | O41 | doub | 1.22Å | 1.19Å | |
| C32 | O33 | sing | 1.35Å | 1.41Å | |
| O33 | C34 | sing | 1.45Å | 1.42Å | |
| C34 | C35 | sing | 1.51Å | 1.55Å | |
| C35 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C40 | sing | 1.38Å | 1.42Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | O43 | doub | 1.21Å | 1.20Å | |
| N44 | N45 | doub | 1.29Å | 1.34Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| N04 | H5 | sing | 0.97Å | 1.00Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N14 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| N19 | H25 | sing | 0.98Å | 1.00Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| N31 | H42 | sing | 0.97Å | 1.00Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H45 | sing | 1.08Å | 1.08Å | |
| C37 | H46 | sing | 1.08Å | 1.08Å | |
| C38 | H47 | sing | 1.08Å | 1.08Å | |
| C39 | H48 | sing | 1.08Å | 1.08Å | |
| C40 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 117.0° | 109.5° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| O01 | C02 | H2 | 107.5° | 109.4° |
| O01 | C02 | H3 | 107.6° | 109.5° |
| C02 | C03 | C16 | 112.4° | 109.7° |
| C02 | C03 | N04 | 104.9° | 109.6° |
| C03 | C02 | H2 | 107.6° | 109.4° |
| C03 | C02 | H3 | 107.6° | 109.5° |
| C02 | C03 | H4 | 109.1° | 109.6° |
| C16 | C03 | N04 | 111.2° | 108.2° |
| C03 | C16 | C17 | 110.1° | 109.7° |
| C16 | C03 | H4 | 109.3° | 109.9° |
| C03 | C16 | H21 | 109.3° | 109.4° |
| C03 | C16 | H22 | 109.3° | 109.4° |
| C03 | N04 | C05 | 121.9° | 115.4° |
| N04 | C03 | H4 | 109.9° | 109.8° |
| C03 | N04 | H5 | 119.0° | 122.1° |
| N04 | C05 | O15 | 122.1° | 120.5° |
| N04 | C05 | C06 | 111.7° | 119.2° |
| C05 | N04 | H5 | 119.1° | 122.6° |
| O15 | C05 | C06 | 126.2° | 120.3° |
| C05 | C06 | C07 | 106.8° | 109.6° |
| C05 | C06 | N14 | 112.1° | 108.7° |
| C05 | C06 | H6 | 109.4° | 109.6° |
| C07 | C06 | N14 | 110.2° | 109.4° |
| C06 | C07 | C08 | 114.0° | 109.5° |
| C07 | C06 | H6 | 108.5° | 109.6° |
| C06 | C07 | H7 | 108.4° | 109.5° |
| C06 | C07 | H8 | 108.3° | 109.5° |
| C06 | N14 | C42 | 118.0° | 116.9° |
| N14 | C06 | H6 | 109.7° | 109.9° |
| C06 | N14 | H20 | 121.0° | 121.1° |
| C07 | C08 | C13 | 107.5° | 109.5° |
| C07 | C08 | C09 | 111.3° | 109.5° |
| C08 | C07 | H7 | 108.3° | 109.4° |
| C08 | C07 | H8 | 108.3° | 109.5° |
| C07 | C08 | H9 | 108.6° | 109.5° |
| C13 | C08 | C09 | 110.9° | 109.4° |
| C08 | C13 | C12 | 112.3° | 109.5° |
| C13 | C08 | H9 | 109.0° | 109.5° |
| C08 | C13 | H18 | 108.7° | 109.4° |
| C08 | C13 | H19 | 108.8° | 109.5° |
| C08 | C09 | C10 | 111.5° | 109.5° |
| C09 | C08 | H9 | 109.4° | 109.5° |
| C08 | C09 | H10 | 109.0° | 109.4° |
| C08 | C09 | H11 | 108.9° | 109.5° |
| C09 | C10 | C11 | 112.0° | 109.4° |
| C10 | C09 | H10 | 109.0° | 109.5° |
| C10 | C09 | H11 | 109.0° | 109.5° |
| C09 | C10 | H12 | 108.8° | 109.5° |
| C09 | C10 | H13 | 108.8° | 109.5° |
| C10 | C11 | C12 | 109.9° | 109.5° |
| C11 | C10 | H12 | 108.8° | 109.4° |
| C11 | C10 | H13 | 108.8° | 109.5° |
| C10 | C11 | H14 | 109.4° | 109.5° |
| C10 | C11 | H15 | 109.4° | 109.5° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C12 | C11 | H14 | 109.4° | 109.5° |
| C12 | C11 | H15 | 109.4° | 109.5° |
| C11 | C12 | H16 | 109.0° | 109.4° |
| C11 | C12 | H17 | 109.0° | 109.5° |
| C13 | C12 | H16 | 109.0° | 109.5° |
| C13 | C12 | H17 | 109.0° | 109.5° |
| C12 | C13 | H18 | 108.8° | 109.5° |
| C12 | C13 | H19 | 108.7° | 109.5° |
| N14 | C42 | C30 | 112.4° | 118.7° |
| N14 | C42 | O43 | 121.3° | 120.5° |
| C42 | N14 | H20 | 121.0° | 122.0° |
| C16 | C17 | C18 | 109.0° | 109.5° |
| C17 | C16 | H21 | 109.3° | 109.3° |
| C17 | C16 | H22 | 109.3° | 109.7° |
| C16 | C17 | H23 | 109.6° | 109.5° |
| C16 | C17 | H24 | 109.6° | 109.0° |
| C17 | C18 | N19 | 116.4° | 121.5° |
| C17 | C18 | O46 | 122.9° | 119.4° |
| C18 | C17 | H23 | 109.6° | 109.5° |
| C18 | C17 | H24 | 109.6° | 109.9° |
| N19 | C18 | O46 | 120.7° | 119.1° |
| C18 | N19 | C20 | 120.9° | 121.7° |
| C18 | N19 | H25 | 119.6° | 119.1° |
| N19 | C20 | C21 | 107.3° | 109.7° |
| C20 | N19 | H25 | 119.5° | 119.2° |
| N19 | C20 | H26 | 110.0° | 109.2° |
| N19 | C20 | H27 | 110.0° | 110.4° |
| C20 | C21 | C22 | 111.4° | 109.5° |
| C21 | C20 | H26 | 110.0° | 108.9° |
| C21 | C20 | H27 | 110.0° | 109.7° |
| C20 | C21 | H28 | 109.0° | 109.5° |
| C20 | C21 | H29 | 109.0° | 109.4° |
| C21 | C22 | C23 | 112.2° | 109.6° |
| C22 | C21 | H28 | 109.0° | 109.5° |
| C22 | C21 | H29 | 109.0° | 109.5° |
| C21 | C22 | H30 | 108.8° | 109.4° |
| C21 | C22 | H31 | 108.8° | 109.5° |
| C22 | C23 | C24 | 110.9° | 109.6° |
| C23 | C22 | H30 | 108.8° | 109.3° |
| C23 | C22 | H31 | 108.8° | 109.6° |
| C22 | C23 | H32 | 109.1° | 109.5° |
| C22 | C23 | H33 | 109.1° | 109.5° |
| C23 | C24 | C25 | 110.8° | 109.1° |
| C24 | C23 | H32 | 109.1° | 109.4° |
| C24 | C23 | H33 | 109.1° | 109.4° |
| C23 | C24 | H34 | 109.1° | 109.2° |
| C23 | C24 | H35 | 109.1° | 109.5° |
| C24 | C25 | N26 | 109.2° | 110.7° |
| C25 | C24 | H34 | 109.2° | 109.4° |
| C25 | C24 | H35 | 109.1° | 110.1° |
| C24 | C25 | H36 | 109.5° | 109.3° |
| C24 | C25 | H37 | 109.6° | 109.2° |
| C25 | N26 | C27 | 129.6° | 127.2° |
| C25 | N26 | N45 | 126.3° | 124.8° |
| N26 | C25 | H36 | 109.5° | 109.3° |
| N26 | C25 | H37 | 109.5° | 109.3° |
| C27 | N26 | N45 | 104.1° | 108.1° |
| N26 | C27 | C28 | 110.8° | 106.5° |
| N26 | C27 | H38 | 124.6° | 127.0° |
| N26 | N45 | N44 | 112.1° | 110.2° |
| C27 | C28 | N44 | 102.0° | 106.4° |
| C27 | C28 | C29 | 130.8° | 126.8° |
| C28 | C27 | H38 | 124.6° | 126.5° |
| N44 | C28 | C29 | 127.2° | 126.8° |
| C28 | N44 | N45 | 111.0° | 108.9° |
| C28 | C29 | C30 | 109.9° | 109.5° |
| C28 | C29 | H39 | 109.4° | 109.7° |
| C28 | C29 | H40 | 109.3° | 109.3° |
| C29 | C30 | C42 | 109.8° | 109.7° |
| C29 | C30 | N31 | 112.5° | 109.2° |
| C30 | C29 | H39 | 109.4° | 110.0° |
| C30 | C29 | H40 | 109.4° | 109.2° |
| C29 | C30 | H41 | 108.6° | 109.5° |
| C42 | C30 | N31 | 107.8° | 109.7° |
| C30 | C42 | O43 | 126.3° | 120.8° |
| C42 | C30 | H41 | 108.8° | 109.4° |
| C30 | N31 | C32 | 119.4° | 120.0° |
| N31 | C30 | H41 | 109.2° | 109.4° |
| C30 | N31 | H42 | 120.3° | 120.0° |
| N31 | C32 | O41 | 118.8° | 120.0° |
| N31 | C32 | O33 | 117.7° | 120.0° |
| C32 | N31 | H42 | 120.3° | 120.0° |
| O41 | C32 | O33 | 123.5° | 120.0° |
| C32 | O33 | C34 | 117.3° | 117.0° |
| O33 | C34 | C35 | 108.6° | 109.5° |
| O33 | C34 | H43 | 109.7° | 109.5° |
| O33 | C34 | H44 | 109.7° | 109.5° |
| C34 | C35 | C36 | 119.9° | 120.0° |
| C34 | C35 | C40 | 120.3° | 120.0° |
| C35 | C34 | H43 | 109.7° | 109.5° |
| C35 | C34 | H44 | 109.7° | 109.4° |
| C36 | C35 | C40 | 119.8° | 120.0° |
| C35 | C36 | C37 | 120.1° | 120.0° |
| C35 | C36 | H45 | 119.9° | 120.0° |
| C35 | C40 | C39 | 120.1° | 120.0° |
| C35 | C40 | H49 | 120.0° | 120.0° |
| C36 | C37 | C38 | 119.9° | 120.0° |
| C37 | C36 | H45 | 119.9° | 120.0° |
| C36 | C37 | H46 | 120.0° | 120.0° |
| C37 | C38 | C39 | 120.0° | 120.0° |
| C38 | C37 | H46 | 120.0° | 120.0° |
| C37 | C38 | H47 | 120.0° | 120.0° |
| C38 | C39 | C40 | 120.0° | 120.0° |
| C39 | C38 | H47 | 120.0° | 120.0° |
| C38 | C39 | H48 | 120.0° | 120.0° |
| C40 | C39 | H48 | 120.0° | 120.0° |
| C39 | C40 | H49 | 119.9° | 120.0° |
| H2 | C02 | H3 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.5° | 109.3° |
| H23 | C17 | H24 | 109.5° | 109.5° |
| H26 | C20 | H27 | 109.5° | 108.9° |
| H28 | C21 | H29 | 109.4° | 109.4° |
| H30 | C22 | H31 | 109.5° | 109.4° |
| H32 | C23 | H33 | 109.4° | 109.4° |
| H34 | C24 | H35 | 109.5° | 109.4° |
| H36 | C25 | H37 | 109.5° | 109.0° |
| H39 | C29 | H40 | 109.5° | 109.2° |
| H43 | C34 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H2 | 121.1° | 120.0° |
| O01 | C02 | C03 | H3 | 121.1° | 120.0° |
| O01 | C02 | C03 | C16 | 174.8° | 175.0° |
| O01 | C02 | C03 | N04 | 64.2° | 66.4° |
| O01 | C02 | H2 | H3 | 116.6° | 120.0° |
| O01 | C02 | C03 | H4 | 53.5° | 54.2° |
| C02 | C03 | C16 | N04 | 117.3° | 119.5° |
| C02 | C03 | C16 | H4 | 121.2° | 120.6° |
| C02 | C03 | N04 | H4 | 117.1° | 120.5° |
| C02 | C03 | N04 | C05 | 128.5° | 154.2° |
| C02 | C03 | C16 | C17 | 163.6° | 112.2° |
| C03 | C02 | O01 | H1 | 180.0° | 180.0° |
| C03 | C02 | H2 | H3 | 116.6° | 120.0° |
| C02 | C03 | N04 | H5 | 51.5° | 26.1° |
| C02 | C03 | C16 | H21 | 76.3° | 127.9° |
| C02 | C03 | C16 | H22 | 43.5° | 8.2° |
| C16 | C03 | N04 | H4 | 121.1° | 119.9° |
| C16 | C03 | N04 | C05 | 109.8° | 86.3° |
| C03 | C16 | C17 | H21 | 120.1° | 119.9° |
| C03 | C16 | C17 | H22 | 120.1° | 120.2° |
| C03 | C16 | C17 | C18 | 159.2° | 143.9° |
| C16 | C03 | C02 | H2 | 64.1° | 55.0° |
| C16 | C03 | C02 | H3 | 53.7° | 65.0° |
| C16 | C03 | N04 | H5 | 70.2° | 93.4° |
| C03 | C16 | H21 | H22 | 119.7° | 119.8° |
| C03 | C16 | C17 | H23 | 39.3° | 23.8° |
| C03 | C16 | C17 | H24 | 80.8° | 95.9° |
| C03 | N04 | C05 | H5 | 180.0° | 179.7° |
| C03 | N04 | C05 | O15 | 2.6° | 3.9° |
| C03 | N04 | C05 | C06 | 176.0° | 176.0° |
| N04 | C03 | C16 | C17 | 79.1° | 128.3° |
| N04 | C03 | C02 | H2 | 56.9° | 173.6° |
| N04 | C03 | C02 | H3 | 174.7° | 53.6° |
| N04 | C03 | C16 | H21 | 40.9° | 8.4° |
| N04 | C03 | C16 | H22 | 160.8° | 111.3° |
| N04 | C05 | O15 | C06 | 178.4° | 179.8° |
| N04 | C05 | C06 | C07 | 91.8° | 72.0° |
| N04 | C05 | C06 | N14 | 147.4° | 168.5° |
| C05 | N04 | C03 | H4 | 11.4° | 33.7° |
| N04 | C05 | C06 | H6 | 25.4° | 48.4° |
| O15 | C05 | C06 | C07 | 86.7° | 108.2° |
| O15 | C05 | C06 | N14 | 34.1° | 11.3° |
| O15 | C05 | N04 | H5 | 177.4° | 176.4° |
| O15 | C05 | C06 | H6 | 156.1° | 131.4° |
| C05 | C06 | C07 | N14 | 122.1° | 119.1° |
| C05 | C06 | C07 | H6 | 117.9° | 120.3° |
| C05 | C06 | N14 | H6 | 121.8° | 119.9° |
| C05 | C06 | C07 | C08 | 172.5° | 175.9° |
| C05 | C06 | N14 | C42 | 66.3° | 97.7° |
| C06 | C05 | N04 | H5 | 4.0° | 3.7° |
| C05 | C06 | C07 | H7 | 66.9° | 64.1° |
| C05 | C06 | C07 | H8 | 51.8° | 55.9° |
| C05 | C06 | N14 | H20 | 113.8° | 82.2° |
| C07 | C06 | N14 | H6 | 119.3° | 120.4° |
| C06 | C07 | C08 | H7 | 120.7° | 120.0° |
| C06 | C07 | C08 | H8 | 120.7° | 120.0° |
| C06 | C07 | C08 | C13 | 177.6° | 175.0° |
| C06 | C07 | C08 | C09 | 56.0° | 65.0° |
| C07 | C06 | N14 | C42 | 174.9° | 142.7° |
| C06 | C07 | H7 | H8 | 118.0° | 120.0° |
| C06 | C07 | C08 | H9 | 64.6° | 55.0° |
| C07 | C06 | N14 | H20 | 5.1° | 37.5° |
| N14 | C06 | C07 | C08 | 65.5° | 65.0° |
| C06 | N14 | C42 | H20 | 180.0° | 179.8° |
| C06 | N14 | C42 | C30 | 177.9° | 178.5° |
| C06 | N14 | C42 | O43 | 2.2° | 1.8° |
| N14 | C06 | C07 | H7 | 55.2° | 55.0° |
| N14 | C06 | C07 | H8 | 173.9° | 175.0° |
| C07 | C08 | C13 | C09 | 121.9° | 120.0° |
| C07 | C08 | C13 | H9 | 117.5° | 120.0° |
| C07 | C08 | C09 | H9 | 120.0° | 120.0° |
| C07 | C08 | C09 | C10 | 172.8° | 180.0° |
| C07 | C08 | C13 | C12 | 175.3° | 180.0° |
| C08 | C07 | C06 | H6 | 54.6° | 55.5° |
| C08 | C07 | H7 | H8 | 117.9° | 120.0° |
| C07 | C08 | C09 | H10 | 52.5° | 60.0° |
| C07 | C08 | C09 | H11 | 66.9° | 60.0° |
| C07 | C08 | C13 | H18 | 64.2° | 60.0° |
| C07 | C08 | C13 | H19 | 54.9° | 60.0° |
| C13 | C08 | C09 | H9 | 120.3° | 120.0° |
| C13 | C08 | C09 | C10 | 53.1° | 60.0° |
| C08 | C13 | C12 | C11 | 55.5° | 60.0° |
| C08 | C13 | C12 | H18 | 120.4° | 120.0° |
| C08 | C13 | C12 | H19 | 120.4° | 120.0° |
| C13 | C08 | C07 | H7 | 61.7° | 55.0° |
| C13 | C08 | C07 | H8 | 56.9° | 65.0° |
| C13 | C08 | C09 | H10 | 67.2° | 180.0° |
| C13 | C08 | C09 | H11 | 173.5° | 60.0° |
| C08 | C13 | C12 | H16 | 175.8° | 60.0° |
| C08 | C13 | C12 | H17 | 64.8° | 180.0° |
| C08 | C13 | H18 | H19 | 118.7° | 120.0° |
| C08 | C09 | C10 | H10 | 120.3° | 119.9° |
| C08 | C09 | C10 | H11 | 120.3° | 120.0° |
| C08 | C09 | C10 | C11 | 55.9° | 60.0° |
| C09 | C08 | C13 | C12 | 53.4° | 60.0° |
| C09 | C08 | C07 | H7 | 176.6° | 175.0° |
| C09 | C08 | C07 | H8 | 64.7° | 55.0° |
| C08 | C09 | H10 | H11 | 119.0° | 120.0° |
| C08 | C09 | C10 | H12 | 176.2° | 59.9° |
| C08 | C09 | C10 | H13 | 64.5° | 180.0° |
| C09 | C08 | C13 | H18 | 173.9° | 180.0° |
| C09 | C08 | C13 | H19 | 67.0° | 60.0° |
| C09 | C10 | C11 | H12 | 120.4° | 120.0° |
| C09 | C10 | C11 | H13 | 120.4° | 120.0° |
| C09 | C10 | C11 | C12 | 56.8° | 60.0° |
| C10 | C09 | C08 | H9 | 67.2° | 60.0° |
| C10 | C09 | H10 | H11 | 119.1° | 120.1° |
| C09 | C10 | H12 | H13 | 118.9° | 120.0° |
| C09 | C10 | C11 | H14 | 63.2° | 179.9° |
| C09 | C10 | C11 | H15 | 176.8° | 60.0° |
| C10 | C11 | C12 | H14 | 120.0° | 120.0° |
| C10 | C11 | C12 | H15 | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 56.2° | 60.0° |
| C11 | C10 | C09 | H10 | 64.5° | 180.0° |
| C11 | C10 | C09 | H11 | 176.2° | 60.0° |
| C11 | C10 | H12 | H13 | 118.8° | 120.0° |
| C10 | C11 | H14 | H15 | 119.8° | 119.9° |
| C10 | C11 | C12 | H16 | 176.5° | 60.0° |
| C10 | C11 | C12 | H17 | 64.1° | 180.0° |
| C11 | C12 | C13 | H16 | 120.3° | 120.0° |
| C11 | C12 | C13 | H17 | 120.3° | 120.0° |
| C12 | C11 | C10 | H12 | 177.1° | 60.0° |
| C12 | C11 | C10 | H13 | 63.6° | 180.0° |
| C12 | C11 | H14 | H15 | 119.8° | 120.0° |
| C11 | C12 | H16 | H17 | 119.2° | 120.0° |
| C11 | C12 | C13 | H18 | 175.9° | 180.0° |
| C11 | C12 | C13 | H19 | 64.9° | 60.0° |
| C12 | C13 | C08 | H9 | 67.1° | 60.0° |
| C13 | C12 | C11 | H14 | 63.8° | 180.0° |
| C13 | C12 | C11 | H15 | 176.2° | 60.0° |
| C13 | C12 | H16 | H17 | 119.2° | 120.0° |
| C12 | C13 | H18 | H19 | 118.7° | 120.0° |
| N14 | C42 | C30 | C29 | 77.7° | 160.8° |
| N14 | C42 | C30 | O43 | 179.8° | 179.6° |
| N14 | C42 | C30 | N31 | 159.4° | 40.9° |
| C42 | N14 | C06 | H6 | 55.5° | 22.3° |
| N14 | C42 | C30 | H41 | 41.0° | 79.1° |
| C16 | C17 | C18 | H23 | 119.9° | 120.1° |
| C16 | C17 | C18 | H24 | 119.9° | 119.7° |
| C16 | C17 | C18 | N19 | 130.8° | 144.5° |
| C16 | C17 | C18 | O46 | 48.6° | 35.6° |
| C17 | C16 | C03 | H4 | 42.3° | 8.4° |
| C17 | C16 | H21 | H22 | 119.7° | 120.1° |
| C16 | C17 | H23 | H24 | 120.2° | 119.4° |
| C17 | C18 | N19 | O46 | 179.4° | 179.8° |
| C17 | C18 | N19 | C20 | 178.6° | 0.6° |
| C18 | C17 | C16 | H21 | 80.7° | 96.2° |
| C18 | C17 | C16 | H22 | 39.1° | 23.7° |
| C18 | C17 | H23 | H24 | 120.2° | 120.5° |
| C17 | C18 | N19 | H25 | 1.4° | 179.3° |
| C18 | N19 | C20 | H25 | 180.0° | 179.9° |
| C18 | N19 | C20 | C21 | 98.7° | 105.7° |
| N19 | C18 | C17 | H23 | 10.9° | 95.4° |
| N19 | C18 | C17 | H24 | 109.3° | 24.8° |
| C18 | N19 | C20 | H26 | 21.0° | 135.0° |
| C18 | N19 | C20 | H27 | 141.6° | 15.4° |
| O46 | C18 | N19 | C20 | 2.0° | 179.2° |
| O46 | C18 | C17 | H23 | 168.5° | 84.4° |
| O46 | C18 | C17 | H24 | 71.3° | 155.3° |
| O46 | C18 | N19 | H25 | 178.0° | 0.9° |
| N19 | C20 | C21 | H26 | 119.7° | 119.5° |
| N19 | C20 | C21 | H27 | 119.7° | 121.4° |
| N19 | C20 | C21 | C22 | 64.9° | 161.1° |
| N19 | C20 | H26 | H27 | 121.0° | 120.5° |
| N19 | C20 | C21 | H28 | 55.5° | 78.7° |
| N19 | C20 | C21 | H29 | 174.8° | 41.2° |
| C20 | C21 | C22 | H28 | 120.3° | 120.1° |
| C20 | C21 | C22 | H29 | 120.3° | 119.9° |
| C20 | C21 | C22 | C23 | 154.8° | 164.9° |
| C21 | C20 | N19 | H25 | 81.3° | 74.2° |
| C21 | C20 | H26 | H27 | 121.0° | 119.6° |
| C20 | C21 | H28 | H29 | 119.1° | 119.9° |
| C20 | C21 | C22 | H30 | 84.8° | 75.2° |
| C20 | C21 | C22 | H31 | 34.4° | 44.7° |
| C21 | C22 | C23 | H30 | 120.4° | 119.9° |
| C21 | C22 | C23 | H31 | 120.4° | 120.2° |
| C21 | C22 | C23 | C24 | 83.4° | 112.9° |
| C22 | C21 | C20 | H26 | 175.5° | 41.7° |
| C22 | C21 | C20 | H27 | 54.8° | 77.4° |
| C22 | C21 | H28 | H29 | 119.1° | 120.0° |
| C21 | C22 | H30 | H31 | 118.8° | 120.0° |
| C21 | C22 | C23 | H32 | 36.8° | 7.1° |
| C21 | C22 | C23 | H33 | 156.3° | 127.1° |
| C22 | C23 | C24 | H32 | 120.2° | 120.1° |
| C22 | C23 | C24 | H33 | 120.2° | 120.0° |
| C22 | C23 | C24 | C25 | 66.9° | 178.7° |
| C23 | C22 | C21 | H28 | 34.5° | 44.8° |
| C23 | C22 | C21 | H29 | 84.9° | 75.2° |
| C23 | C22 | H30 | H31 | 118.7° | 120.0° |
| C22 | C23 | H32 | H33 | 119.3° | 120.0° |
| C22 | C23 | C24 | H34 | 53.3° | 59.2° |
| C22 | C23 | C24 | H35 | 172.9° | 60.6° |
| C23 | C24 | C25 | H34 | 120.2° | 119.4° |
| C23 | C24 | C25 | H35 | 120.2° | 120.3° |
| C23 | C24 | C25 | N26 | 165.6° | 132.9° |
| C24 | C23 | C22 | H30 | 156.2° | 127.2° |
| C24 | C23 | C22 | H31 | 37.0° | 7.3° |
| C24 | C23 | H32 | H33 | 119.3° | 119.8° |
| C23 | C24 | H34 | H35 | 119.4° | 119.9° |
| C23 | C24 | C25 | H36 | 45.7° | 12.5° |
| C23 | C24 | C25 | H37 | 74.4° | 106.7° |
| C24 | C25 | N26 | H36 | 119.9° | 120.5° |
| C24 | C25 | N26 | H37 | 120.0° | 120.4° |
| C24 | C25 | N26 | C27 | 121.0° | 29.9° |
| C24 | C25 | N26 | N45 | 58.8° | 150.3° |
| C25 | C24 | C23 | H32 | 172.9° | 61.1° |
| C25 | C24 | C23 | H33 | 53.3° | 58.7° |
| C25 | C24 | H34 | H35 | 119.4° | 120.7° |
| C24 | C25 | H36 | H37 | 120.2° | 119.3° |
| C25 | N26 | C27 | N45 | 179.8° | 179.8° |
| C25 | N26 | C27 | C28 | 180.0° | 179.4° |
| C25 | N26 | N45 | N44 | 180.0° | 179.4° |
| N26 | C25 | C24 | H34 | 74.2° | 107.6° |
| N26 | C25 | C24 | H35 | 45.4° | 12.7° |
| N26 | C25 | H36 | H37 | 120.1° | 119.4° |
| C25 | N26 | C27 | H38 | 0.0° | 0.5° |
| N26 | C27 | C28 | H38 | 180.0° | 179.9° |
| N26 | C27 | C28 | N44 | 0.1° | 0.3° |
| N26 | C27 | C28 | C29 | 180.0° | 179.6° |
| C27 | N26 | N45 | N44 | 0.2° | 0.4° |
| C27 | N26 | C25 | H36 | 119.1° | 90.5° |
| C27 | N26 | C25 | H37 | 1.0° | 150.3° |
| N45 | N26 | C27 | C28 | 0.2° | 0.4° |
| N26 | N45 | N44 | C28 | 0.1° | 0.2° |
| N45 | N26 | C25 | H36 | 61.1° | 89.2° |
| N45 | N26 | C25 | H37 | 178.8° | 29.9° |
| N45 | N26 | C27 | H38 | 179.8° | 179.7° |
| C27 | C28 | N44 | C29 | 179.9° | 179.9° |
| C27 | C28 | C29 | C30 | 90.8° | 51.4° |
| C27 | C28 | N44 | N45 | 0.0° | 0.1° |
| C27 | C28 | C29 | H39 | 149.1° | 69.3° |
| C27 | C28 | C29 | H40 | 29.3° | 171.0° |
| N44 | C28 | C29 | C30 | 89.1° | 128.7° |
| N44 | C28 | C27 | H38 | 179.9° | 179.8° |
| N44 | C28 | C29 | H39 | 31.0° | 110.5° |
| N44 | C28 | C29 | H40 | 150.9° | 9.1° |
| C28 | C29 | C30 | H39 | 120.1° | 120.6° |
| C28 | C29 | C30 | H40 | 120.0° | 119.6° |
| C28 | C29 | C30 | C42 | 80.0° | 116.9° |
| C28 | C29 | C30 | N31 | 40.0° | 122.8° |
| C29 | C28 | N44 | N45 | 179.9° | 179.8° |
| C29 | C28 | C27 | H38 | 0.0° | 0.3° |
| C28 | C29 | H39 | H40 | 119.8° | 119.8° |
| C28 | C29 | C30 | H41 | 161.1° | 3.1° |
| C29 | C30 | C42 | N31 | 122.9° | 120.0° |
| C29 | C30 | C42 | H41 | 118.8° | 120.1° |
| C29 | C30 | N31 | H41 | 120.7° | 119.8° |
| C29 | C30 | N31 | C32 | 108.3° | 155.0° |
| C29 | C30 | C42 | O43 | 102.1° | 19.5° |
| C30 | C29 | H39 | H40 | 119.8° | 119.8° |
| C29 | C30 | N31 | H42 | 71.6° | 25.0° |
| C42 | C30 | N31 | H41 | 118.0° | 120.0° |
| C42 | C30 | N31 | C32 | 130.4° | 84.8° |
| C30 | C42 | N14 | H20 | 2.0° | 1.6° |
| C42 | C30 | C29 | H39 | 159.9° | 3.6° |
| C42 | C30 | C29 | H40 | 40.0° | 123.4° |
| C42 | C30 | N31 | H42 | 49.6° | 95.3° |
| C30 | N31 | C32 | H42 | 180.0° | 179.9° |
| C30 | N31 | C32 | O41 | 15.7° | 0.1° |
| C30 | N31 | C32 | O33 | 164.1° | 179.7° |
| N31 | C30 | C42 | O43 | 20.8° | 139.5° |
| N31 | C30 | C29 | H39 | 80.1° | 116.6° |
| N31 | C30 | C29 | H40 | 160.1° | 3.2° |
| N31 | C32 | O41 | O33 | 179.8° | 179.6° |
| N31 | C32 | O33 | C34 | 177.4° | 179.7° |
| C32 | N31 | C30 | H41 | 12.4° | 35.2° |
| O41 | C32 | O33 | C34 | 2.8° | 0.1° |
| O41 | C32 | N31 | H42 | 164.2° | 180.0° |
| C32 | O33 | C34 | C35 | 130.9° | 180.0° |
| O33 | C32 | N31 | H42 | 16.0° | 0.4° |
| C32 | O33 | C34 | H43 | 109.2° | 60.0° |
| C32 | O33 | C34 | H44 | 11.1° | 60.0° |
| O33 | C34 | C35 | H43 | 119.9° | 120.0° |
| O33 | C34 | C35 | H44 | 119.9° | 120.0° |
| O33 | C34 | C35 | C36 | 116.5° | 90.0° |
| O33 | C34 | C35 | C40 | 64.2° | 90.2° |
| O33 | C34 | H43 | H44 | 120.4° | 120.0° |
| C34 | C35 | C36 | C40 | 179.3° | 179.7° |
| C34 | C35 | C36 | C37 | 179.7° | 180.0° |
| C34 | C35 | C40 | C39 | 179.6° | 179.8° |
| C35 | C34 | H43 | H44 | 120.4° | 120.0° |
| C34 | C35 | C36 | H45 | 0.3° | 0.0° |
| C34 | C35 | C40 | H49 | 0.4° | 0.0° |
| C35 | C36 | C37 | H45 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.2° | 0.1° |
| C36 | C35 | C40 | C39 | 0.3° | 0.5° |
| C36 | C35 | C34 | H43 | 123.7° | 30.0° |
| C36 | C35 | C34 | H44 | 3.4° | 150.0° |
| C35 | C36 | C37 | H46 | 179.8° | 180.0° |
| C36 | C35 | C40 | H49 | 179.7° | 179.7° |
| C40 | C35 | C36 | C37 | 0.3° | 0.3° |
| C35 | C40 | C39 | C38 | 0.1° | 0.4° |
| C35 | C40 | C39 | H49 | 180.0° | 179.8° |
| C40 | C35 | C34 | H43 | 55.7° | 149.8° |
| C40 | C35 | C34 | H44 | 175.9° | 29.8° |
| C40 | C35 | C36 | H45 | 179.7° | 179.8° |
| C35 | C40 | C39 | H48 | 179.9° | 179.8° |
| C36 | C37 | C38 | H46 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.0° | 0.0° |
| C36 | C37 | C38 | H47 | 180.0° | 180.0° |
| C37 | C38 | C39 | H47 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.1° | 0.2° |
| C38 | C37 | C36 | H45 | 179.8° | 180.0° |
| C37 | C38 | C39 | H48 | 179.9° | 180.0° |
| C38 | C39 | C40 | H48 | 180.0° | 179.8° |
| C39 | C38 | C37 | H46 | 180.0° | 180.0° |
| C38 | C39 | C40 | H49 | 179.9° | 179.8° |
| C40 | C39 | C38 | H47 | 179.9° | 179.8° |
| O43 | C42 | N14 | H20 | 177.8° | 178.0° |
| O43 | C42 | C30 | H41 | 139.1° | 100.6° |
| H1 | O01 | C02 | H2 | 58.9° | 60.0° |
| H1 | O01 | C02 | H3 | 58.9° | 60.0° |
| H2 | C02 | C03 | H4 | 174.5° | 65.8° |
| H3 | C02 | C03 | H4 | 67.6° | 174.3° |
| H4 | C03 | N04 | H5 | 168.7° | 146.6° |
| H4 | C03 | C16 | H21 | 162.4° | 111.5° |
| H4 | C03 | C16 | H22 | 77.8° | 128.8° |
| H6 | C06 | C07 | H7 | 175.3° | 175.5° |
| H6 | C06 | C07 | H8 | 66.1° | 64.5° |
| H6 | C06 | N14 | H20 | 124.5° | 157.9° |
| H7 | C07 | C08 | H9 | 56.1° | 65.0° |
| H8 | C07 | C08 | H9 | 174.7° | 175.0° |
| H9 | C08 | C09 | H10 | 172.5° | 60.0° |
| H9 | C08 | C09 | H11 | 53.1° | NaN° |
| H9 | C08 | C13 | H18 | 53.3° | 60.0° |
| H9 | C08 | C13 | H19 | 172.5° | NaN° |
| H10 | C09 | C10 | H12 | 55.9° | 60.0° |
| H10 | C09 | C10 | H13 | 175.2° | 60.1° |
| H11 | C09 | C10 | H12 | 63.5° | 179.9° |
| H11 | C09 | C10 | H13 | 55.8° | 60.0° |
| H12 | C10 | C11 | H14 | 57.1° | 60.1° |
| H12 | C10 | C11 | H15 | 62.8° | 180.0° |
| H13 | C10 | C11 | H14 | 176.4° | 60.0° |
| H13 | C10 | C11 | H15 | 56.4° | 59.9° |
| H14 | C11 | C12 | H16 | 56.4° | 60.0° |
| H14 | C11 | C12 | H17 | 175.9° | 60.0° |
| H15 | C11 | C12 | H16 | 63.5° | 180.0° |
| H15 | C11 | C12 | H17 | 56.0° | 60.0° |
| H16 | C12 | C13 | H18 | 63.8° | 60.0° |
| H16 | C12 | C13 | H19 | 55.3° | 180.0° |
| H17 | C12 | C13 | H18 | 55.7° | 60.0° |
| H17 | C12 | C13 | H19 | 174.8° | 60.0° |
| H21 | C16 | C17 | H23 | 159.4° | 143.8° |
| H21 | C16 | C17 | H24 | 39.2° | 24.1° |
| H22 | C16 | C17 | H23 | 80.8° | 96.3° |
| H22 | C16 | C17 | H24 | 159.0° | 144.0° |
| H25 | N19 | C20 | H26 | 159.0° | 45.1° |
| H25 | N19 | C20 | H27 | 38.4° | 164.7° |
| H26 | C20 | C21 | H28 | 64.2° | 161.8° |
| H26 | C20 | C21 | H29 | 55.2° | 78.3° |
| H27 | C20 | C21 | H28 | 175.1° | 42.7° |
| H27 | C20 | C21 | H29 | 65.5° | 162.6° |
| H28 | C21 | C22 | H30 | 154.9° | 164.6° |
| H28 | C21 | C22 | H31 | 85.9° | 75.4° |
| H29 | C21 | C22 | H30 | 35.5° | 44.7° |
| H29 | C21 | C22 | H31 | 154.7° | 164.6° |
| H30 | C22 | C23 | H32 | 83.6° | 112.8° |
| H30 | C22 | C23 | H33 | 35.9° | 7.2° |
| H31 | C22 | C23 | H32 | 157.2° | 127.3° |
| H31 | C22 | C23 | H33 | 83.3° | 112.7° |
| H32 | C23 | C24 | H34 | 66.9° | 179.3° |
| H32 | C23 | C24 | H35 | 52.7° | 59.5° |
| H33 | C23 | C24 | H34 | 173.5° | 60.9° |
| H33 | C23 | C24 | H35 | 66.9° | 179.4° |
| H34 | C24 | C25 | H36 | 165.9° | 131.9° |
| H34 | C24 | C25 | H37 | 45.8° | 12.8° |
| H35 | C24 | C25 | H36 | 74.5° | 107.8° |
| H35 | C24 | C25 | H37 | 165.4° | 133.1° |
| H39 | C29 | C30 | H41 | 41.0° | 123.7° |
| H40 | C29 | C30 | H41 | 78.9° | 116.5° |
| H41 | C30 | N31 | H42 | 167.6° | 144.8° |
| H45 | C36 | C37 | H46 | 0.1° | 0.0° |
| H46 | C37 | C38 | H47 | 0.0° | 0.1° |
| H47 | C38 | C39 | H48 | 0.1° | 0.0° |
| H48 | C39 | C40 | H49 | 0.1° | 0.0° |
