L4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N31 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.58Å | |
| N31 | C02 | sing | 1.35Å | 1.39Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| C33 | C34 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C03 | C43 | doub | 1.40Å | 1.40Å | Aromatic |
| C02 | O01 | doub | 1.23Å | 1.23Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| O42 | S39 | doub | 1.42Å | 1.42Å | |
| C34 | C43 | sing | 1.38Å | 1.41Å | Aromatic |
| C34 | N35 | sing | 1.40Å | 1.45Å | |
| C41 | S39 | sing | 1.81Å | 1.69Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | C27 | sing | 1.53Å | 1.54Å | |
| N21 | C20 | sing | 1.35Å | 1.38Å | |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| C20 | O26 | doub | 1.21Å | 1.23Å | |
| S39 | N35 | sing | 1.66Å | 1.67Å | |
| S39 | O40 | doub | 1.42Å | 1.41Å | |
| N35 | C36 | sing | 1.47Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C37 | C36 | sing | 1.53Å | 1.56Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N18 | H18 | sing | 1.01Å | 1.00Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| N31 | H40 | sing | 0.99Å | 1.00Å | |
| C32 | H41 | sing | 1.08Å | 1.08Å | |
| C33 | H42 | sing | 1.08Å | 1.08Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| C41 | H52 | sing | 1.09Å | 1.10Å | |
| C43 | H53 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 115.7° | 109.3° |
| C09 | C08 | C07 | 113.4° | 110.6° |
| C09 | C08 | H9 | 108.5° | 109.4° |
| C09 | C08 | H10 | 108.5° | 109.1° |
| C08 | C09 | H11 | 107.9° | 109.5° |
| C08 | C09 | H12 | 107.9° | 109.7° |
| C09 | C10 | C11 | 120.7° | 120.5° |
| C09 | C10 | C32 | 120.4° | 119.8° |
| C10 | C09 | H11 | 107.9° | 110.1° |
| C10 | C09 | H12 | 107.9° | 108.9° |
| C08 | C07 | C06 | 115.7° | 109.6° |
| C08 | C07 | H7 | 107.9° | 109.8° |
| C08 | C07 | H8 | 107.9° | 110.0° |
| C07 | C08 | H9 | 108.5° | 109.2° |
| C07 | C08 | H10 | 108.5° | 109.3° |
| C11 | C10 | C32 | 118.8° | 119.8° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H1 | 120.0° | 120.2° |
| C10 | C32 | C14 | 121.3° | 120.4° |
| C10 | C32 | H41 | 119.4° | 119.3° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C12 | C11 | H1 | 119.9° | 119.9° |
| C11 | C12 | H2 | 119.5° | 120.3° |
| C32 | C14 | C13 | 118.9° | 119.7° |
| C32 | C14 | C15 | 120.7° | 119.7° |
| C14 | C32 | H41 | 119.4° | 120.3° |
| C07 | C06 | C05 | 114.8° | 109.6° |
| C07 | C06 | H5 | 108.1° | 109.0° |
| C07 | C06 | H6 | 108.1° | 109.7° |
| C06 | C07 | H7 | 107.9° | 109.2° |
| C06 | C07 | H8 | 107.9° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C13 | C12 | H2 | 119.6° | 119.7° |
| C12 | C13 | H3 | 120.0° | 120.5° |
| C13 | C14 | C15 | 120.3° | 120.7° |
| C14 | C13 | H3 | 120.0° | 119.4° |
| C14 | C15 | C16 | 112.1° | 109.1° |
| C14 | C15 | H13 | 108.8° | 109.2° |
| C14 | C15 | H14 | 108.8° | 110.0° |
| C15 | C16 | N31 | 107.1° | 108.9° |
| C15 | C16 | C17 | 114.0° | 109.1° |
| C16 | C15 | H13 | 108.8° | 109.3° |
| C16 | C15 | H14 | 108.8° | 109.4° |
| C15 | C16 | H15 | 107.2° | 108.1° |
| C06 | C05 | C04 | 119.0° | 120.3° |
| C06 | C05 | C33 | 121.0° | 119.5° |
| C05 | C06 | H5 | 108.2° | 109.4° |
| C05 | C06 | H6 | 108.1° | 109.5° |
| C04 | C05 | C33 | 120.0° | 120.2° |
| C05 | C04 | C03 | 121.0° | 120.7° |
| C05 | C04 | H4 | 119.5° | 118.1° |
| C05 | C33 | C34 | 120.8° | 119.7° |
| C05 | C33 | H42 | 119.6° | 120.2° |
| C04 | C03 | C02 | 119.7° | 124.1° |
| C04 | C03 | C43 | 118.2° | 118.3° |
| C03 | C04 | H4 | 119.5° | 121.2° |
| N31 | C16 | C17 | 113.6° | 109.5° |
| C16 | N31 | C02 | 127.1° | 121.2° |
| N31 | C16 | H15 | 108.0° | 110.9° |
| C16 | N31 | H40 | 116.4° | 119.5° |
| C16 | C17 | N18 | 109.2° | 109.5° |
| C17 | C16 | H15 | 106.7° | 110.3° |
| C16 | C17 | H16 | 109.6° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| N31 | C02 | C03 | 121.1° | 126.9° |
| N31 | C02 | O01 | 119.2° | 116.1° |
| C02 | N31 | H40 | 116.4° | 119.3° |
| C17 | N18 | C19 | 118.8° | 111.0° |
| N18 | C17 | H16 | 109.5° | 109.5° |
| N18 | C17 | H17 | 109.6° | 109.4° |
| C17 | N18 | H18 | 107.1° | 111.0° |
| C33 | C34 | C43 | 118.3° | 120.0° |
| C33 | C34 | N35 | 120.0° | 120.0° |
| C34 | C33 | H42 | 119.6° | 120.1° |
| C02 | C03 | C43 | 122.2° | 117.6° |
| C03 | C02 | O01 | 119.6° | 116.9° |
| C03 | C43 | C34 | 121.7° | 120.5° |
| C03 | C43 | H53 | 119.2° | 118.8° |
| N18 | C19 | C20 | 111.8° | 109.5° |
| N18 | C19 | C27 | 110.5° | 109.5° |
| C19 | N18 | H18 | 107.1° | 111.0° |
| N18 | C19 | H20 | 108.7° | 109.5° |
| O42 | S39 | C41 | 105.1° | 110.5° |
| O42 | S39 | N35 | 108.3° | 104.2° |
| O42 | S39 | O40 | 120.7° | 121.1° |
| C43 | C34 | N35 | 121.7° | 120.0° |
| C34 | C43 | H53 | 119.1° | 120.6° |
| C34 | N35 | S39 | 120.7° | 120.0° |
| C34 | N35 | C36 | 120.4° | 120.0° |
| C41 | S39 | N35 | 108.2° | 104.4° |
| C41 | S39 | O40 | 107.4° | 110.6° |
| S39 | C41 | H50 | 109.5° | 109.4° |
| S39 | C41 | H51 | 109.5° | 109.4° |
| S39 | C41 | H52 | 109.5° | 109.5° |
| C20 | C19 | C27 | 110.1° | 109.5° |
| C19 | C20 | N21 | 117.6° | 120.0° |
| C19 | C20 | O26 | 121.3° | 120.0° |
| C20 | C19 | H20 | 107.8° | 109.5° |
| C19 | C27 | C28 | 115.6° | 109.5° |
| C27 | C19 | H20 | 107.8° | 109.4° |
| C19 | C27 | H31 | 107.9° | 109.4° |
| C19 | C27 | H32 | 107.9° | 109.5° |
| C20 | N21 | C22 | 120.9° | 119.9° |
| N21 | C20 | O26 | 121.1° | 120.1° |
| C20 | N21 | H21 | 119.5° | 120.0° |
| N21 | C22 | C23 | 113.3° | 109.5° |
| C22 | N21 | H21 | 119.5° | 120.0° |
| N21 | C22 | H22 | 108.5° | 109.5° |
| N21 | C22 | H23 | 108.5° | 109.5° |
| N35 | S39 | O40 | 106.7° | 104.3° |
| S39 | N35 | C36 | 119.0° | 120.0° |
| N35 | C36 | C37 | 115.3° | 109.4° |
| N35 | C36 | H43 | 108.0° | 109.4° |
| N35 | C36 | H44 | 108.0° | 109.5° |
| C22 | C23 | C25 | 111.8° | 109.5° |
| C22 | C23 | C24 | 112.9° | 109.5° |
| C23 | C22 | H22 | 108.5° | 109.4° |
| C23 | C22 | H23 | 108.5° | 109.5° |
| C22 | C23 | H24 | 107.4° | 109.4° |
| C25 | C23 | C24 | 109.1° | 109.5° |
| C25 | C23 | H24 | 107.8° | 109.5° |
| C23 | C25 | H28 | 109.5° | 109.5° |
| C23 | C25 | H29 | 109.5° | 109.5° |
| C23 | C25 | H30 | 109.5° | 109.5° |
| C24 | C23 | H24 | 107.6° | 109.4° |
| C23 | C24 | H25 | 109.5° | 109.5° |
| C23 | C24 | H26 | 109.5° | 109.5° |
| C23 | C24 | H27 | 109.5° | 109.5° |
| C38 | C37 | C36 | 115.0° | 109.5° |
| C38 | C37 | H45 | 108.1° | 109.5° |
| C38 | C37 | H46 | 108.1° | 109.4° |
| C37 | C38 | H47 | 109.5° | 109.4° |
| C37 | C38 | H48 | 109.5° | 109.5° |
| C37 | C38 | H49 | 109.5° | 109.5° |
| C27 | C28 | C29 | 113.1° | 109.4° |
| C28 | C27 | H31 | 107.9° | 109.5° |
| C28 | C27 | H32 | 107.9° | 109.5° |
| C27 | C28 | H33 | 108.6° | 109.5° |
| C27 | C28 | H34 | 108.6° | 109.5° |
| C37 | C36 | H43 | 108.0° | 109.5° |
| C37 | C36 | H44 | 108.0° | 109.5° |
| C36 | C37 | H45 | 108.1° | 109.5° |
| C36 | C37 | H46 | 108.1° | 109.5° |
| C28 | C29 | C30 | 111.9° | 109.4° |
| C29 | C28 | H33 | 108.5° | 109.5° |
| C29 | C28 | H34 | 108.6° | 109.5° |
| C28 | C29 | H35 | 108.9° | 109.5° |
| C28 | C29 | H36 | 108.9° | 109.5° |
| C30 | C29 | H35 | 108.9° | 109.5° |
| C30 | C29 | H36 | 108.9° | 109.5° |
| C29 | C30 | H37 | 109.5° | 109.5° |
| C29 | C30 | H38 | 109.5° | 109.5° |
| C29 | C30 | H39 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.4° | 109.7° |
| H7 | C07 | H8 | 109.5° | 108.7° |
| H9 | C08 | H10 | 109.5° | 109.2° |
| H11 | C09 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.8° |
| H16 | C17 | H17 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H25 | C24 | H26 | 109.5° | 109.4° |
| H25 | C24 | H27 | 109.5° | 109.5° |
| H26 | C24 | H27 | 109.5° | 109.4° |
| H28 | C25 | H29 | 109.4° | 109.5° |
| H28 | C25 | H30 | 109.5° | 109.5° |
| H29 | C25 | H30 | 109.5° | 109.4° |
| H31 | C27 | H32 | 109.5° | 109.5° |
| H33 | C28 | H34 | 109.5° | 109.5° |
| H35 | C29 | H36 | 109.4° | 109.5° |
| H37 | C30 | H38 | 109.4° | 109.5° |
| H37 | C30 | H39 | 109.5° | 109.4° |
| H38 | C30 | H39 | 109.4° | 109.5° |
| H43 | C36 | H44 | 109.5° | 109.5° |
| H45 | C37 | H46 | 109.5° | 109.4° |
| H47 | C38 | H48 | 109.5° | 109.5° |
| H47 | C38 | H49 | 109.5° | 109.4° |
| H48 | C38 | H49 | 109.5° | 109.5° |
| H50 | C41 | H51 | 109.5° | 109.5° |
| H50 | C41 | H52 | 109.5° | 109.5° |
| H51 | C41 | H52 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H11 | 120.9° | 120.2° |
| C08 | C09 | C10 | H12 | 120.9° | 119.8° |
| C09 | C08 | C07 | H9 | 120.6° | 120.4° |
| C09 | C08 | C07 | H10 | 120.6° | 120.1° |
| C08 | C09 | C10 | C11 | 100.6° | 143.7° |
| C08 | C09 | C10 | C32 | 80.0° | 35.8° |
| C09 | C08 | C07 | C06 | 164.2° | 172.4° |
| C09 | C08 | C07 | H7 | 75.0° | 67.7° |
| C09 | C08 | C07 | H8 | 43.2° | 52.0° |
| C09 | C08 | H9 | H10 | 118.2° | 119.4° |
| C08 | C09 | H11 | H12 | 117.2° | 120.3° |
| C10 | C09 | C08 | C07 | 51.2° | 101.1° |
| C09 | C10 | C11 | C32 | 179.5° | 179.4° |
| C09 | C10 | C11 | C12 | 179.9° | 179.4° |
| C09 | C10 | C32 | C14 | 179.3° | 177.4° |
| C09 | C10 | C11 | H1 | 0.1° | 1.6° |
| C10 | C09 | C08 | H9 | 69.4° | 19.2° |
| C10 | C09 | C08 | H10 | 171.7° | 138.6° |
| C10 | C09 | H11 | H12 | 117.2° | 119.6° |
| C09 | C10 | C32 | H41 | 0.7° | 3.8° |
| C08 | C07 | C06 | H7 | 120.9° | 120.3° |
| C08 | C07 | C06 | H8 | 120.9° | 120.7° |
| C08 | C07 | C06 | C05 | 100.9° | 123.5° |
| C08 | C07 | C06 | H5 | 19.9° | 3.9° |
| C08 | C07 | C06 | H6 | 138.4° | 116.2° |
| C08 | C07 | H7 | H8 | 117.2° | 120.4° |
| C07 | C08 | H9 | H10 | 118.2° | 119.5° |
| C07 | C08 | C09 | H11 | 69.8° | 19.5° |
| C07 | C08 | C09 | H12 | 172.0° | 139.6° |
| C10 | C11 | C12 | H1 | 180.0° | 179.1° |
| C11 | C10 | C32 | C14 | 0.1° | 2.0° |
| C10 | C11 | C12 | C13 | 0.2° | 1.4° |
| C10 | C11 | C12 | H2 | 179.8° | 178.4° |
| C11 | C10 | C09 | H11 | 20.3° | 96.1° |
| C11 | C10 | C09 | H12 | 138.5° | 23.8° |
| C11 | C10 | C32 | H41 | 179.9° | 176.8° |
| C32 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C32 | C14 | H41 | 180.0° | 178.8° |
| C10 | C32 | C14 | C13 | 1.0° | 2.5° |
| C10 | C32 | C14 | C15 | 178.9° | 176.9° |
| C32 | C10 | C11 | H1 | 179.5° | 179.0° |
| C32 | C10 | C09 | H11 | 159.1° | 84.5° |
| C32 | C10 | C09 | H12 | 40.9° | 155.6° |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 1.0° |
| C11 | C12 | C13 | H3 | 179.3° | 179.2° |
| C32 | C14 | C13 | C12 | 1.3° | 0.9° |
| C32 | C14 | C13 | C15 | 177.9° | 179.4° |
| C32 | C14 | C15 | C16 | 97.5° | 37.6° |
| C32 | C14 | C13 | H3 | 178.7° | 178.9° |
| C32 | C14 | C15 | H13 | 142.1° | 157.1° |
| C32 | C14 | C15 | H14 | 22.9° | 82.3° |
| C07 | C06 | C05 | H5 | 120.8° | 119.4° |
| C07 | C06 | C05 | H6 | 120.8° | 120.4° |
| C07 | C06 | C05 | C04 | 16.7° | 79.8° |
| C07 | C06 | C05 | C33 | 163.4° | 98.3° |
| C07 | C06 | H5 | H6 | 117.6° | 120.1° |
| C06 | C07 | H7 | H8 | 117.2° | 119.4° |
| C06 | C07 | C08 | H9 | 43.6° | 52.0° |
| C06 | C07 | C08 | H10 | 75.2° | 67.5° |
| C12 | C13 | C14 | H3 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 179.2° | 178.5° |
| C13 | C12 | C11 | H1 | 179.8° | 179.5° |
| C13 | C14 | C15 | C16 | 80.4° | 141.8° |
| C14 | C13 | C12 | H2 | 179.3° | 178.8° |
| C13 | C14 | C15 | H13 | 40.0° | 22.3° |
| C13 | C14 | C15 | H14 | 159.2° | 98.3° |
| C13 | C14 | C32 | H41 | 179.0° | 176.4° |
| C14 | C15 | C16 | H13 | 120.4° | 119.4° |
| C14 | C15 | C16 | H14 | 120.4° | 120.4° |
| C14 | C15 | C16 | N31 | 34.6° | 165.2° |
| C14 | C15 | C16 | C17 | 161.2° | 75.3° |
| C15 | C14 | C13 | H3 | 0.8° | 1.8° |
| C14 | C15 | H13 | H14 | 118.8° | 120.7° |
| C14 | C15 | C16 | H15 | 81.0° | 44.7° |
| C15 | C14 | C32 | H41 | 1.1° | 4.2° |
| C15 | C16 | N31 | C17 | 126.8° | 119.3° |
| C15 | C16 | N31 | H15 | 115.1° | 118.8° |
| C15 | C16 | C17 | H15 | 118.1° | 118.6° |
| C15 | C16 | N31 | C02 | 156.1° | 127.6° |
| C15 | C16 | C17 | N18 | 178.5° | 175.0° |
| C16 | C15 | H13 | H14 | 118.8° | 120.0° |
| C15 | C16 | C17 | H16 | 58.5° | 64.9° |
| C15 | C16 | C17 | H17 | 61.5° | 55.0° |
| C15 | C16 | N31 | H40 | 23.9° | 51.9° |
| C06 | C05 | C04 | C33 | 179.8° | 178.1° |
| C06 | C05 | C04 | C03 | 179.5° | 170.8° |
| C06 | C05 | C33 | C34 | 179.7° | 176.7° |
| C06 | C05 | C04 | H4 | 0.5° | 10.2° |
| C05 | C06 | H5 | H6 | 117.6° | 120.1° |
| C05 | C06 | C07 | H7 | 138.3° | 116.1° |
| C05 | C06 | C07 | H8 | 20.1° | 2.8° |
| C06 | C05 | C33 | H42 | 0.3° | 4.1° |
| C05 | C04 | C03 | H4 | 180.0° | 178.9° |
| C04 | C05 | C33 | C34 | 0.1° | 1.4° |
| C05 | C04 | C03 | C02 | 179.5° | 174.1° |
| C05 | C04 | C03 | C43 | 0.7° | 8.7° |
| C04 | C05 | C06 | H5 | 104.0° | 39.6° |
| C04 | C05 | C06 | H6 | 137.5° | 159.8° |
| C04 | C05 | C33 | H42 | 179.9° | 177.9° |
| C33 | C05 | C04 | C03 | 0.4° | 7.2° |
| C05 | C33 | C34 | H42 | 180.0° | 179.3° |
| C05 | C33 | C34 | C43 | 0.3° | 2.7° |
| C05 | C33 | C34 | N35 | 179.6° | 176.9° |
| C33 | C05 | C04 | H4 | 179.7° | 171.7° |
| C33 | C05 | C06 | H5 | 75.8° | 142.3° |
| C33 | C05 | C06 | H6 | 42.7° | 22.1° |
| C04 | C03 | C02 | N31 | 24.2° | 29.9° |
| C04 | C03 | C02 | C43 | 178.7° | 177.2° |
| C04 | C03 | C02 | O01 | 155.1° | 154.2° |
| C04 | C03 | C43 | C34 | 0.9° | 4.5° |
| C04 | C03 | C43 | H53 | 179.1° | 176.2° |
| N31 | C16 | C17 | H15 | 118.8° | 122.3° |
| C16 | N31 | C02 | H40 | 180.0° | 179.6° |
| N31 | C16 | C17 | N18 | 58.4° | 55.9° |
| C16 | N31 | C02 | C03 | 177.7° | 5.6° |
| C16 | N31 | C02 | O01 | 1.6° | 178.4° |
| N31 | C16 | C15 | H13 | 155.0° | 75.4° |
| N31 | C16 | C15 | H14 | 85.7° | 44.8° |
| N31 | C16 | C17 | H16 | 178.4° | 175.9° |
| N31 | C16 | C17 | H17 | 61.5° | 64.1° |
| C17 | C16 | N31 | C02 | 77.1° | 113.1° |
| C16 | C17 | N18 | H16 | 120.0° | 120.1° |
| C16 | C17 | N18 | H17 | 120.0° | 120.0° |
| C16 | C17 | N18 | C19 | 126.2° | 175.2° |
| C17 | C16 | C15 | H13 | 78.4° | 44.1° |
| C17 | C16 | C15 | H14 | 40.8° | 164.3° |
| C16 | C17 | H16 | H17 | 120.1° | 120.0° |
| C16 | C17 | N18 | H18 | 112.5° | 60.8° |
| C17 | C16 | N31 | H40 | 102.9° | 67.3° |
| N31 | C02 | C03 | O01 | 179.3° | 175.9° |
| N31 | C02 | C03 | C43 | 157.1° | 152.9° |
| C02 | N31 | C16 | H15 | 41.0° | 8.8° |
| C17 | N18 | C19 | H18 | 121.3° | 124.0° |
| C17 | N18 | C19 | C20 | 74.5° | 87.5° |
| C17 | N18 | C19 | C27 | 162.4° | 152.5° |
| N18 | C17 | C16 | H15 | 60.4° | 66.4° |
| N18 | C17 | H16 | H17 | 120.1° | 119.9° |
| C17 | N18 | C19 | H20 | 44.3° | 32.5° |
| C33 | C34 | C43 | C03 | 0.7° | 1.1° |
| C33 | C34 | C43 | N35 | 179.3° | 179.6° |
| C33 | C34 | N35 | S39 | 46.4° | 58.4° |
| C33 | C34 | N35 | C36 | 133.1° | 121.7° |
| C33 | C34 | C43 | H53 | 179.3° | 178.2° |
| C02 | C03 | C43 | C34 | 179.7° | 178.1° |
| C02 | C03 | C04 | H4 | 0.5° | 7.0° |
| C03 | C02 | N31 | H40 | 2.3° | 174.0° |
| C02 | C03 | C43 | H53 | 0.3° | 1.2° |
| C43 | C03 | C02 | O01 | 23.7° | 23.1° |
| C03 | C43 | C34 | H53 | 180.0° | 179.3° |
| C03 | C43 | C34 | N35 | 180.0° | 178.5° |
| C43 | C03 | C04 | H4 | 179.3° | 170.2° |
| O01 | C02 | N31 | H40 | 178.4° | 2.0° |
| N18 | C19 | C20 | C27 | 123.3° | 120.0° |
| N18 | C19 | C20 | H20 | 119.4° | 120.0° |
| N18 | C19 | C27 | H20 | 118.7° | 120.0° |
| N18 | C19 | C20 | N21 | 128.4° | 180.0° |
| N18 | C19 | C20 | O26 | 51.6° | 0.0° |
| N18 | C19 | C27 | C28 | 177.6° | 65.5° |
| C19 | N18 | C17 | H16 | 6.2° | 55.1° |
| C19 | N18 | C17 | H17 | 113.9° | 64.8° |
| N18 | C19 | C27 | H31 | 61.5° | 54.4° |
| N18 | C19 | C27 | H32 | 56.7° | 174.5° |
| O42 | S39 | N35 | C34 | 23.5° | 20.3° |
| O42 | S39 | C41 | N35 | 115.5° | 111.6° |
| O42 | S39 | C41 | O40 | 129.6° | 136.8° |
| O42 | S39 | N35 | O40 | 131.3° | 127.9° |
| O42 | S39 | N35 | C36 | 156.9° | 159.6° |
| O42 | S39 | C41 | H50 | 180.0° | 59.9° |
| O42 | S39 | C41 | H51 | 60.0° | 60.0° |
| O42 | S39 | C41 | H52 | 60.0° | 180.0° |
| C43 | C34 | N35 | S39 | 134.3° | 121.2° |
| C43 | C34 | N35 | C36 | 46.1° | 58.7° |
| C43 | C34 | C33 | H42 | 179.7° | 178.0° |
| C34 | N35 | S39 | C41 | 89.8° | 95.7° |
| C34 | N35 | S39 | C36 | 179.5° | 179.9° |
| C34 | N35 | S39 | O40 | 154.8° | 148.2° |
| C34 | N35 | C36 | C37 | 55.9° | 85.0° |
| N35 | C34 | C33 | H42 | 0.4° | 2.4° |
| C34 | N35 | C36 | H43 | 65.0° | 155.0° |
| C34 | N35 | C36 | H44 | 176.7° | 35.0° |
| N35 | C34 | C43 | H53 | 0.0° | 2.2° |
| C41 | S39 | N35 | O40 | 115.3° | 116.1° |
| C41 | S39 | N35 | C36 | 89.7° | 84.4° |
| S39 | C41 | H50 | H51 | 120.0° | 119.9° |
| S39 | C41 | H50 | H52 | 120.0° | 120.0° |
| S39 | C41 | H51 | H52 | 120.0° | 120.0° |
| C20 | C19 | C27 | H20 | 117.3° | 120.0° |
| C19 | C20 | N21 | O26 | 179.9° | 180.0° |
| C19 | C20 | N21 | C22 | 180.0° | 180.0° |
| C20 | C19 | C27 | C28 | 53.6° | 174.4° |
| C20 | C19 | N18 | H18 | 164.1° | 148.5° |
| C19 | C20 | N21 | H21 | 0.1° | 0.1° |
| C20 | C19 | C27 | H31 | 174.5° | 65.6° |
| C20 | C19 | C27 | H32 | 67.3° | 54.4° |
| C27 | C19 | C20 | N21 | 108.3° | 60.0° |
| C27 | C19 | C20 | O26 | 71.7° | 120.0° |
| C19 | C27 | C28 | H31 | 120.9° | 119.9° |
| C19 | C27 | C28 | H32 | 120.9° | 120.0° |
| C19 | C27 | C28 | C29 | 176.6° | 178.5° |
| C27 | C19 | N18 | H18 | 41.1° | 28.5° |
| C19 | C27 | H31 | H32 | 117.2° | 120.0° |
| C19 | C27 | C28 | H33 | 56.1° | 61.5° |
| C19 | C27 | C28 | H34 | 62.8° | 58.5° |
| C20 | N21 | C22 | H21 | 180.0° | 179.9° |
| C20 | N21 | C22 | C23 | 169.1° | 180.0° |
| N21 | C20 | C19 | H20 | 9.0° | 60.0° |
| C20 | N21 | C22 | H22 | 48.6° | 60.0° |
| C20 | N21 | C22 | H23 | 70.3° | 60.1° |
| C22 | N21 | C20 | O26 | 0.0° | 0.1° |
| N21 | C22 | C23 | H22 | 120.6° | 120.0° |
| N21 | C22 | C23 | H23 | 120.6° | 120.0° |
| N21 | C22 | C23 | C25 | 33.3° | 175.0° |
| N21 | C22 | C23 | C24 | 156.7° | 65.0° |
| N21 | C22 | H22 | H23 | 118.3° | 120.0° |
| N21 | C22 | C23 | H24 | 84.8° | 54.9° |
| O26 | C20 | C19 | H20 | 171.0° | 120.0° |
| O26 | C20 | N21 | H21 | 180.0° | 180.0° |
| S39 | N35 | C36 | C37 | 123.7° | 95.0° |
| S39 | N35 | C36 | H43 | 115.5° | 25.0° |
| S39 | N35 | C36 | H44 | 2.8° | 145.0° |
| N35 | S39 | C41 | H50 | 64.5° | 51.6° |
| N35 | S39 | C41 | H51 | 175.5° | 171.6° |
| N35 | S39 | C41 | H52 | 55.5° | 68.4° |
| O40 | S39 | N35 | C36 | 25.6° | 31.7° |
| O40 | S39 | C41 | H50 | 50.4° | 163.3° |
| O40 | S39 | C41 | H51 | 69.6° | 76.8° |
| O40 | S39 | C41 | H52 | 170.4° | 43.2° |
| N35 | C36 | C37 | C38 | 39.8° | 180.0° |
| N35 | C36 | C37 | H43 | 120.8° | 120.0° |
| N35 | C36 | C37 | H44 | 120.9° | 120.0° |
| N35 | C36 | H43 | H44 | 117.4° | 120.0° |
| N35 | C36 | C37 | H45 | 160.6° | 60.0° |
| N35 | C36 | C37 | H46 | 81.0° | 60.0° |
| C22 | C23 | C25 | C24 | 125.5° | 120.0° |
| C22 | C23 | C25 | H24 | 117.9° | 120.0° |
| C22 | C23 | C24 | H24 | 118.4° | 119.9° |
| C23 | C22 | N21 | H21 | 10.9° | 0.1° |
| C23 | C22 | H22 | H23 | 118.3° | 120.0° |
| C22 | C23 | C24 | H25 | 180.0° | 60.1° |
| C22 | C23 | C24 | H26 | 60.0° | 180.0° |
| C22 | C23 | C24 | H27 | 60.0° | 60.0° |
| C22 | C23 | C25 | H28 | 180.0° | 60.0° |
| C22 | C23 | C25 | H29 | 60.0° | 180.0° |
| C22 | C23 | C25 | H30 | 60.0° | 60.1° |
| C25 | C23 | C24 | H24 | 116.7° | 120.1° |
| C25 | C23 | C22 | H22 | 87.2° | 65.0° |
| C25 | C23 | C22 | H23 | 153.9° | 55.0° |
| C25 | C23 | C24 | H25 | 55.1° | 59.9° |
| C25 | C23 | C24 | H26 | 64.9° | 60.0° |
| C25 | C23 | C24 | H27 | 175.1° | 180.0° |
| C23 | C25 | H28 | H29 | 120.0° | 120.0° |
| C23 | C25 | H28 | H30 | 120.0° | 120.1° |
| C23 | C25 | H29 | H30 | 120.0° | 120.0° |
| C24 | C23 | C22 | H22 | 36.2° | 55.0° |
| C24 | C23 | C22 | H23 | 82.7° | 175.0° |
| C23 | C24 | H25 | H26 | 120.0° | 120.0° |
| C23 | C24 | H25 | H27 | 120.0° | 120.1° |
| C23 | C24 | H26 | H27 | 120.0° | 120.0° |
| C24 | C23 | C25 | H28 | 54.5° | 180.0° |
| C24 | C23 | C25 | H29 | 174.5° | 60.0° |
| C24 | C23 | C25 | H30 | 65.5° | 59.9° |
| C38 | C37 | C36 | H45 | 120.8° | 120.0° |
| C38 | C37 | C36 | H46 | 120.8° | 120.0° |
| C38 | C37 | C36 | H43 | 160.7° | 60.0° |
| C38 | C37 | C36 | H44 | 81.0° | 60.0° |
| C38 | C37 | H45 | H46 | 117.5° | 120.0° |
| C37 | C38 | H47 | H48 | 120.0° | 120.0° |
| C37 | C38 | H47 | H49 | 120.0° | 119.9° |
| C37 | C38 | H48 | H49 | 120.0° | 120.0° |
| C27 | C28 | C29 | H33 | 120.5° | 120.0° |
| C27 | C28 | C29 | H34 | 120.6° | 120.0° |
| C27 | C28 | C29 | C30 | 164.5° | 180.0° |
| C28 | C27 | C19 | H20 | 63.7° | 54.5° |
| C28 | C27 | H31 | H32 | 117.2° | 120.1° |
| C27 | C28 | H33 | H34 | 118.4° | 120.0° |
| C27 | C28 | C29 | H35 | 75.2° | 60.0° |
| C27 | C28 | C29 | H36 | 44.1° | 60.0° |
| C37 | C36 | H43 | H44 | 117.4° | 120.1° |
| C36 | C37 | H45 | H46 | 117.5° | 120.0° |
| C36 | C37 | C38 | H47 | 180.0° | 180.0° |
| C36 | C37 | C38 | H48 | 60.0° | 60.0° |
| C36 | C37 | C38 | H49 | 60.0° | 60.1° |
| C28 | C29 | C30 | H35 | 120.4° | 120.0° |
| C28 | C29 | C30 | H36 | 120.4° | 120.0° |
| C29 | C28 | C27 | H31 | 62.5° | 58.6° |
| C29 | C28 | C27 | H32 | 55.7° | 61.5° |
| C29 | C28 | H33 | H34 | 118.3° | 120.0° |
| C28 | C29 | H35 | H36 | 118.9° | 120.0° |
| C28 | C29 | C30 | H37 | 180.0° | 180.0° |
| C28 | C29 | C30 | H38 | 60.0° | 60.0° |
| C28 | C29 | C30 | H39 | 60.0° | 60.0° |
| C30 | C29 | C28 | H33 | 43.9° | 60.0° |
| C30 | C29 | C28 | H34 | 75.0° | 60.0° |
| C30 | C29 | H35 | H36 | 118.9° | 120.0° |
| C29 | C30 | H37 | H38 | 120.0° | 120.0° |
| C29 | C30 | H37 | H39 | 120.0° | 120.0° |
| C29 | C30 | H38 | H39 | 120.0° | 120.0° |
| H1 | C11 | C12 | H2 | 0.2° | 0.7° |
| H2 | C12 | C13 | H3 | 0.7° | 0.9° |
| H5 | C06 | C07 | H7 | 100.9° | 124.2° |
| H5 | C06 | C07 | H8 | 140.9° | 116.9° |
| H6 | C06 | C07 | H7 | 17.5° | 4.1° |
| H6 | C06 | C07 | H8 | 100.7° | 123.0° |
| H7 | C07 | C08 | H9 | 164.5° | 171.9° |
| H7 | C07 | C08 | H10 | 45.6° | 52.5° |
| H8 | C07 | C08 | H9 | 77.3° | 68.5° |
| H8 | C07 | C08 | H10 | 163.8° | 172.1° |
| H9 | C08 | C09 | H11 | 169.6° | 139.8° |
| H9 | C08 | C09 | H12 | 51.5° | 100.1° |
| H10 | C08 | C09 | H11 | 50.8° | 100.7° |
| H10 | C08 | C09 | H12 | 67.4° | 19.3° |
| H13 | C15 | C16 | H15 | 39.4° | 164.1° |
| H14 | C15 | C16 | H15 | 158.6° | 75.7° |
| H15 | C16 | C17 | H16 | 59.5° | 53.7° |
| H15 | C16 | C17 | H17 | 179.6° | 173.6° |
| H15 | C16 | N31 | H40 | 139.0° | 170.8° |
| H16 | C17 | N18 | H18 | 127.5° | 179.1° |
| H17 | C17 | N18 | H18 | 7.4° | 59.2° |
| H18 | N18 | C19 | H20 | 77.0° | 91.5° |
| H20 | C19 | C27 | H31 | 57.2° | 174.4° |
| H20 | C19 | C27 | H32 | 175.4° | 65.5° |
| H21 | N21 | C22 | H22 | 131.5° | 119.9° |
| H21 | N21 | C22 | H23 | 109.7° | 120.0° |
| H22 | C22 | C23 | H24 | 154.7° | 175.0° |
| H23 | C22 | C23 | H24 | 35.8° | 65.0° |
| H24 | C23 | C24 | H25 | 61.6° | 180.0° |
| H24 | C23 | C24 | H26 | 178.4° | 60.1° |
| H24 | C23 | C24 | H27 | 58.4° | 59.9° |
| H24 | C23 | C25 | H28 | 62.1° | 60.0° |
| H24 | C23 | C25 | H29 | 57.9° | 60.0° |
| H24 | C23 | C25 | H30 | 177.9° | 180.0° |
| H25 | C24 | H26 | H27 | 120.0° | 120.0° |
| H28 | C25 | H29 | H30 | 120.0° | 120.0° |
| H31 | C27 | C28 | H33 | 177.0° | 178.6° |
| H31 | C27 | C28 | H34 | 58.1° | 61.4° |
| H32 | C27 | C28 | H33 | 64.8° | 58.5° |
| H32 | C27 | C28 | H34 | 176.3° | 178.5° |
| H33 | C28 | C29 | H35 | 164.3° | 180.0° |
| H33 | C28 | C29 | H36 | 76.5° | 60.0° |
| H34 | C28 | C29 | H35 | 45.4° | 60.0° |
| H34 | C28 | C29 | H36 | 164.6° | 180.0° |
| H35 | C29 | C30 | H37 | 59.7° | 60.0° |
| H35 | C29 | C30 | H38 | 179.6° | 180.0° |
| H35 | C29 | C30 | H39 | 60.4° | 59.9° |
| H36 | C29 | C30 | H37 | 59.6° | 60.0° |
| H36 | C29 | C30 | H38 | 60.4° | 60.0° |
| H36 | C29 | C30 | H39 | 179.6° | 180.0° |
| H37 | C30 | H38 | H39 | 120.0° | 119.9° |
| H43 | C36 | C37 | H45 | 78.5° | 179.9° |
| H43 | C36 | C37 | H46 | 39.9° | 59.9° |
| H44 | C36 | C37 | H45 | 39.8° | 60.0° |
| H44 | C36 | C37 | H46 | 158.2° | 180.0° |
| H45 | C37 | C38 | H47 | 59.2° | 60.0° |
| H45 | C37 | C38 | H48 | 60.8° | 180.0° |
| H45 | C37 | C38 | H49 | 179.2° | 60.0° |
| H46 | C37 | C38 | H47 | 59.2° | 60.0° |
| H46 | C37 | C38 | H48 | 179.2° | 60.0° |
| H46 | C37 | C38 | H49 | 60.8° | 179.9° |
| H47 | C38 | H48 | H49 | 120.0° | 120.0° |
| H50 | C41 | H51 | H52 | 120.0° | 120.1° |
