XR7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C13 | doub | 1.22Å | 1.40Å | |
| C07 | C08 | doub | 1.37Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C06 | sing | 1.47Å | 1.43Å | |
| C13 | N02 | sing | 1.35Å | 1.32Å | |
| C12 | N02 | sing | 1.47Å | 1.46Å | |
| C08 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.41Å | 1.37Å | Aromatic |
| N02 | C11 | sing | 1.36Å | 1.33Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.44Å | |
| C11 | C04 | doub | 1.36Å | 1.39Å | |
| C04 | C03 | sing | 1.48Å | 1.53Å | |
| O11 | S01 | doub | 1.42Å | 1.64Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| S01 | O01 | doub | 1.42Å | 1.64Å | |
| S01 | N01 | sing | 1.66Å | 1.68Å | |
| S01 | C43 | sing | 1.81Å | 1.84Å | |
| O03 | C16 | sing | 1.36Å | 1.39Å | |
| O03 | C17 | sing | 1.43Å | 1.40Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | N01 | sing | 1.40Å | 1.46Å | |
| C01 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| O04 | C19 | sing | 1.43Å | 1.42Å | |
| O04 | C18 | sing | 1.43Å | 1.41Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C20 | O05 | sing | 1.43Å | 1.41Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O05 | C21 | sing | 1.43Å | 1.41Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | O06 | sing | 1.43Å | 1.42Å | |
| O06 | C23 | sing | 1.43Å | 1.42Å | |
| C42 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | O07 | sing | 1.43Å | 1.41Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | S02 | sing | 1.81Å | 1.84Å | |
| N04 | C38 | sing | 1.40Å | 1.46Å | |
| N04 | S02 | sing | 1.66Å | 1.70Å | |
| O07 | C25 | sing | 1.36Å | 1.42Å | |
| C38 | C37 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| O09 | S02 | doub | 1.42Å | 1.64Å | |
| S02 | O10 | doub | 1.42Å | 1.64Å | |
| C26 | C37 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.48Å | 1.52Å | |
| C27 | C28 | doub | 1.36Å | 1.40Å | |
| C27 | C32 | sing | 1.47Å | 1.43Å | |
| C28 | N03 | sing | 1.36Å | 1.31Å | |
| C33 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.41Å | 1.38Å | Aromatic |
| N03 | C29 | sing | 1.47Å | 1.46Å | |
| N03 | C30 | sing | 1.35Å | 1.32Å | |
| C34 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.47Å | 1.44Å | |
| C31 | C36 | doub | 1.39Å | 1.43Å | Aromatic |
| C30 | O08 | doub | 1.22Å | 1.39Å | |
| C35 | C36 | sing | 1.37Å | 1.38Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H33 | sing | 1.08Å | 1.08Å | |
| C35 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | H36 | sing | 1.08Å | 1.08Å | |
| C39 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.08Å | 1.08Å | |
| C42 | H43 | sing | 1.08Å | 1.08Å | |
| C43 | H44 | sing | 1.09Å | 1.10Å | |
| C43 | H45 | sing | 1.09Å | 1.10Å | |
| C44 | H46 | sing | 1.09Å | 1.10Å | |
| C44 | H47 | sing | 1.09Å | 1.10Å | |
| C44 | H48 | sing | 1.09Å | 1.10Å | |
| N01 | H49 | sing | 0.97Å | 1.00Å | |
| N04 | H50 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C13 | C06 | 121.7° | 120.3° |
| O02 | C13 | N02 | 118.0° | 120.3° |
| C08 | C07 | C06 | 120.7° | 119.6° |
| C07 | C08 | C09 | 120.1° | 120.8° |
| C08 | C07 | H2 | 119.7° | 120.2° |
| C07 | C08 | H3 | 120.0° | 119.6° |
| C07 | C06 | C13 | 121.7° | 121.9° |
| C07 | C06 | C05 | 119.4° | 119.7° |
| C06 | C07 | H2 | 119.7° | 120.2° |
| C06 | C13 | N02 | 120.3° | 119.4° |
| C13 | C06 | C05 | 118.8° | 118.4° |
| C13 | N02 | C12 | 118.9° | 118.7° |
| C13 | N02 | C11 | 122.4° | 122.5° |
| C12 | N02 | C11 | 118.7° | 118.8° |
| N02 | C12 | H7 | 109.5° | 109.5° |
| N02 | C12 | H8 | 109.5° | 109.4° |
| N02 | C12 | H9 | 109.5° | 109.4° |
| C08 | C09 | C10 | 119.2° | 120.7° |
| C09 | C08 | H3 | 119.9° | 119.6° |
| C08 | C09 | H4 | 120.4° | 119.6° |
| C06 | C05 | C10 | 119.5° | 119.7° |
| C06 | C05 | C04 | 118.9° | 118.3° |
| N02 | C11 | C04 | 121.1° | 122.2° |
| N02 | C11 | H6 | 119.4° | 118.9° |
| C09 | C10 | C05 | 121.1° | 119.5° |
| C10 | C09 | H4 | 120.4° | 119.7° |
| C09 | C10 | H5 | 119.5° | 120.3° |
| C10 | C05 | C04 | 121.6° | 122.0° |
| C05 | C10 | H5 | 119.5° | 120.2° |
| C05 | C04 | C11 | 118.5° | 119.2° |
| C05 | C04 | C03 | 124.2° | 120.4° |
| C11 | C04 | C03 | 117.3° | 120.4° |
| C04 | C11 | H6 | 119.4° | 118.9° |
| C04 | C03 | C02 | 119.4° | 120.1° |
| C04 | C03 | C16 | 121.0° | 120.2° |
| O11 | S01 | O01 | 111.1° | 121.0° |
| O11 | S01 | N01 | 113.0° | 104.3° |
| O11 | S01 | C43 | 110.1° | 110.5° |
| C02 | C03 | C16 | 119.6° | 119.8° |
| C03 | C02 | C01 | 120.4° | 119.8° |
| C03 | C02 | H1 | 119.8° | 120.1° |
| C03 | C16 | O03 | 118.8° | 120.0° |
| C03 | C16 | C15 | 120.1° | 119.9° |
| C02 | C01 | N01 | 119.8° | 119.9° |
| C02 | C01 | C14 | 119.8° | 120.1° |
| C01 | C02 | H1 | 119.8° | 120.1° |
| O01 | S01 | N01 | 111.3° | 104.3° |
| O01 | S01 | C43 | 108.3° | 110.5° |
| N01 | S01 | C43 | 102.5° | 104.4° |
| S01 | N01 | C01 | 117.4° | 120.0° |
| S01 | N01 | H49 | 107.4° | 120.0° |
| S01 | C43 | C44 | 112.5° | 109.5° |
| S01 | C43 | H44 | 108.7° | 109.5° |
| S01 | C43 | H45 | 108.7° | 109.5° |
| C16 | O03 | C17 | 115.9° | 117.0° |
| O03 | C16 | C15 | 121.1° | 120.1° |
| O03 | C17 | C18 | 105.3° | 109.5° |
| O03 | C17 | H12 | 110.5° | 109.5° |
| O03 | C17 | H13 | 110.5° | 109.5° |
| C44 | C43 | H44 | 108.7° | 109.5° |
| C44 | C43 | H45 | 108.7° | 109.4° |
| C43 | C44 | H46 | 109.5° | 109.5° |
| C43 | C44 | H47 | 109.5° | 109.5° |
| C43 | C44 | H48 | 109.5° | 109.4° |
| C16 | C15 | C14 | 120.1° | 120.2° |
| C16 | C15 | H11 | 120.0° | 119.9° |
| N01 | C01 | C14 | 120.4° | 120.0° |
| C01 | N01 | H49 | 107.5° | 120.0° |
| C01 | C14 | C15 | 120.1° | 120.2° |
| C01 | C14 | H10 | 120.0° | 119.9° |
| C19 | O04 | C18 | 113.7° | 114.0° |
| O04 | C19 | C20 | 109.8° | 109.4° |
| O04 | C19 | H16 | 109.4° | 109.5° |
| O04 | C19 | H17 | 109.4° | 109.5° |
| O04 | C18 | C17 | 108.6° | 109.5° |
| O04 | C18 | H14 | 109.7° | 109.5° |
| O04 | C18 | H15 | 109.7° | 109.5° |
| C19 | C20 | O05 | 108.3° | 109.5° |
| C20 | C19 | H16 | 109.4° | 109.5° |
| C20 | C19 | H17 | 109.4° | 109.5° |
| C19 | C20 | H18 | 109.8° | 109.4° |
| C19 | C20 | H19 | 109.8° | 109.5° |
| C18 | C17 | H12 | 110.5° | 109.4° |
| C18 | C17 | H13 | 110.5° | 109.4° |
| C17 | C18 | H14 | 109.7° | 109.5° |
| C17 | C18 | H15 | 109.7° | 109.4° |
| C20 | O05 | C21 | 115.7° | 114.0° |
| O05 | C20 | H18 | 109.7° | 109.5° |
| O05 | C20 | H19 | 109.7° | 109.5° |
| C15 | C14 | H10 | 120.0° | 119.9° |
| C14 | C15 | H11 | 120.0° | 120.0° |
| O05 | C21 | C22 | 107.9° | 109.5° |
| O05 | C21 | H20 | 109.9° | 109.5° |
| O05 | C21 | H21 | 109.9° | 109.5° |
| C21 | C22 | O06 | 108.2° | 109.5° |
| C22 | C21 | H20 | 109.9° | 109.4° |
| C22 | C21 | H21 | 109.9° | 109.5° |
| C21 | C22 | H22 | 109.8° | 109.5° |
| C21 | C22 | H23 | 109.8° | 109.5° |
| C22 | O06 | C23 | 116.0° | 114.1° |
| O06 | C22 | H22 | 109.8° | 109.5° |
| O06 | C22 | H23 | 109.8° | 109.4° |
| O06 | C23 | C24 | 110.3° | 109.5° |
| O06 | C23 | H24 | 109.3° | 109.4° |
| O06 | C23 | H25 | 109.2° | 109.5° |
| C41 | C42 | C25 | 120.8° | 120.1° |
| C42 | C41 | C38 | 121.4° | 120.2° |
| C42 | C41 | H42 | 119.3° | 119.8° |
| C41 | C42 | H43 | 119.6° | 119.9° |
| C42 | C25 | O07 | 120.8° | 120.0° |
| C42 | C25 | C26 | 118.1° | 119.9° |
| C25 | C42 | H43 | 119.6° | 120.0° |
| C41 | C38 | N04 | 118.3° | 119.9° |
| C41 | C38 | C37 | 118.6° | 120.1° |
| C38 | C41 | H42 | 119.3° | 120.0° |
| C23 | C24 | O07 | 107.0° | 109.5° |
| C24 | C23 | H24 | 109.3° | 109.5° |
| C24 | C23 | H25 | 109.3° | 109.5° |
| C23 | C24 | H26 | 110.1° | 109.5° |
| C23 | C24 | H27 | 110.1° | 109.4° |
| C24 | O07 | C25 | 121.0° | 117.0° |
| O07 | C24 | H26 | 110.1° | 109.4° |
| O07 | C24 | H27 | 110.1° | 109.5° |
| C40 | C39 | S02 | 112.1° | 109.5° |
| C40 | C39 | H37 | 108.8° | 109.5° |
| C40 | C39 | H38 | 108.8° | 109.5° |
| C39 | C40 | H39 | 109.5° | 109.5° |
| C39 | C40 | H40 | 109.4° | 109.4° |
| C39 | C40 | H41 | 109.4° | 109.5° |
| C39 | S02 | N04 | 103.0° | 104.4° |
| C39 | S02 | O09 | 106.9° | 110.5° |
| C39 | S02 | O10 | 110.6° | 110.6° |
| S02 | C39 | H37 | 108.8° | 109.5° |
| S02 | C39 | H38 | 108.8° | 109.5° |
| C38 | N04 | S02 | 118.9° | 120.0° |
| N04 | C38 | C37 | 123.1° | 119.9° |
| C38 | N04 | H50 | 107.1° | 120.0° |
| N04 | S02 | O09 | 112.2° | 104.2° |
| N04 | S02 | O10 | 111.8° | 104.3° |
| S02 | N04 | H50 | 107.1° | 120.0° |
| O07 | C25 | C26 | 120.9° | 120.1° |
| C38 | C37 | C26 | 119.7° | 119.8° |
| C38 | C37 | H36 | 120.2° | 120.1° |
| C25 | C26 | C37 | 121.3° | 119.8° |
| C25 | C26 | C27 | 116.5° | 120.1° |
| O09 | S02 | O10 | 111.8° | 121.0° |
| C37 | C26 | C27 | 121.7° | 120.1° |
| C26 | C37 | H36 | 120.2° | 120.1° |
| C26 | C27 | C28 | 110.4° | 120.4° |
| C26 | C27 | C32 | 129.7° | 120.4° |
| C28 | C27 | C32 | 119.9° | 119.2° |
| C27 | C28 | N03 | 122.1° | 122.2° |
| C27 | C28 | H28 | 118.9° | 118.9° |
| C27 | C32 | C33 | 123.0° | 122.0° |
| C27 | C32 | C31 | 116.9° | 118.3° |
| C28 | N03 | C29 | 120.4° | 118.8° |
| C28 | N03 | C30 | 119.5° | 122.4° |
| N03 | C28 | H28 | 118.9° | 118.9° |
| C32 | C33 | C34 | 119.1° | 119.4° |
| C33 | C32 | C31 | 120.1° | 119.7° |
| C32 | C33 | H32 | 120.4° | 120.2° |
| C33 | C34 | C35 | 119.8° | 120.7° |
| C34 | C33 | H32 | 120.5° | 120.3° |
| C33 | C34 | H33 | 120.1° | 119.6° |
| C32 | C31 | C30 | 118.4° | 118.4° |
| C32 | C31 | C36 | 121.5° | 119.8° |
| C29 | N03 | C30 | 120.1° | 118.8° |
| N03 | C29 | H29 | 109.5° | 109.5° |
| N03 | C29 | H30 | 109.4° | 109.4° |
| N03 | C29 | H31 | 109.4° | 109.4° |
| N03 | C30 | C31 | 123.1° | 119.5° |
| N03 | C30 | O08 | 116.4° | 120.2° |
| C34 | C35 | C36 | 122.6° | 120.8° |
| C35 | C34 | H33 | 120.1° | 119.6° |
| C34 | C35 | H34 | 118.7° | 119.6° |
| C30 | C31 | C36 | 120.2° | 121.9° |
| C31 | C30 | O08 | 120.5° | 120.3° |
| C31 | C36 | C35 | 116.9° | 119.6° |
| C31 | C36 | H35 | 121.6° | 120.3° |
| C36 | C35 | H34 | 118.7° | 119.6° |
| C35 | C36 | H35 | 121.5° | 120.2° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.4° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.4° |
| H20 | C21 | H21 | 109.4° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H24 | C23 | H25 | 109.4° | 109.4° |
| H26 | C24 | H27 | 109.5° | 109.5° |
| H29 | C29 | H30 | 109.4° | 109.6° |
| H29 | C29 | H31 | 109.5° | 109.5° |
| H30 | C29 | H31 | 109.5° | 109.5° |
| H37 | C39 | H38 | 109.4° | 109.5° |
| H39 | C40 | H40 | 109.5° | 109.5° |
| H39 | C40 | H41 | 109.5° | 109.5° |
| H40 | C40 | H41 | 109.5° | 109.5° |
| H44 | C43 | H45 | 109.5° | 109.5° |
| H46 | C44 | H47 | 109.5° | 109.5° |
| H46 | C44 | H48 | 109.4° | 109.5° |
| H47 | C44 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C13 | C06 | C07 | 0.3° | 0.1° |
| O02 | C13 | C06 | N02 | 179.5° | 179.8° |
| O02 | C13 | N02 | C12 | 0.2° | 0.3° |
| O02 | C13 | C06 | C05 | 179.8° | 180.0° |
| O02 | C13 | N02 | C11 | 180.0° | 180.0° |
| C08 | C07 | C06 | H2 | 180.0° | 179.9° |
| C08 | C07 | C06 | C13 | 179.8° | 179.9° |
| C07 | C08 | C09 | H3 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.3° | 0.0° |
| C07 | C08 | C09 | C10 | 0.6° | 0.0° |
| C07 | C08 | C09 | H4 | 179.4° | 180.0° |
| C07 | C06 | C13 | C05 | 179.5° | 180.0° |
| C07 | C06 | C13 | N02 | 179.8° | 179.7° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | C06 | C05 | C10 | 0.2° | 0.0° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C06 | C07 | C08 | H3 | 179.9° | 179.9° |
| C06 | C13 | N02 | C12 | 179.3° | 180.0° |
| C06 | C13 | N02 | C11 | 0.5° | 0.3° |
| C13 | C06 | C05 | C10 | 179.7° | 180.0° |
| C13 | C06 | C05 | C04 | 0.7° | 0.0° |
| C13 | C06 | C07 | H2 | 0.3° | 0.0° |
| C13 | N02 | C12 | C11 | 179.9° | 179.7° |
| N02 | C13 | C06 | C05 | 0.7° | 0.2° |
| C13 | N02 | C11 | C04 | 0.4° | 0.0° |
| C13 | N02 | C11 | H6 | 179.7° | 180.0° |
| C13 | N02 | C12 | H7 | 180.0° | 0.0° |
| C13 | N02 | C12 | H8 | 60.0° | 120.0° |
| C13 | N02 | C12 | H9 | 60.0° | 120.0° |
| C12 | N02 | C11 | C04 | 179.5° | 179.7° |
| C12 | N02 | C11 | H6 | 0.5° | 0.3° |
| N02 | C12 | H7 | H8 | 120.0° | 120.0° |
| N02 | C12 | H7 | H9 | 120.0° | 120.0° |
| N02 | C12 | H8 | H9 | 120.0° | 119.9° |
| C08 | C09 | C10 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | C05 | 0.6° | 0.0° |
| C09 | C08 | C07 | H2 | 179.9° | 179.9° |
| C08 | C09 | C10 | H5 | 179.4° | 180.0° |
| C06 | C05 | C10 | C09 | 0.2° | 0.0° |
| C06 | C05 | C10 | C04 | 179.6° | 180.0° |
| C06 | C05 | C04 | C11 | 0.6° | 0.2° |
| C06 | C05 | C04 | C03 | 179.6° | 180.0° |
| C05 | C06 | C07 | H2 | 179.7° | 179.9° |
| C06 | C05 | C10 | H5 | 179.8° | 179.9° |
| N02 | C11 | C04 | C05 | 0.4° | 0.2° |
| N02 | C11 | C04 | H6 | 180.0° | 180.0° |
| N02 | C11 | C04 | C03 | 179.5° | 180.0° |
| C11 | N02 | C12 | H7 | 0.1° | 179.7° |
| C11 | N02 | C12 | H8 | 120.2° | 60.3° |
| C11 | N02 | C12 | H9 | 119.9° | 59.7° |
| C09 | C10 | C05 | H5 | 180.0° | 180.0° |
| C09 | C10 | C05 | C04 | 179.3° | 180.0° |
| C10 | C09 | C08 | H3 | 179.4° | 180.0° |
| C10 | C05 | C04 | C11 | 179.9° | 179.7° |
| C10 | C05 | C04 | C03 | 0.8° | 0.1° |
| C05 | C10 | C09 | H4 | 179.3° | 180.0° |
| C05 | C04 | C11 | C03 | 179.1° | 179.8° |
| C05 | C04 | C03 | C02 | 122.7° | 75.0° |
| C05 | C04 | C03 | C16 | 58.0° | 105.0° |
| C04 | C05 | C10 | H5 | 0.6° | 0.1° |
| C05 | C04 | C11 | H6 | 179.7° | 179.7° |
| C11 | C04 | C03 | C02 | 56.4° | 104.8° |
| C11 | C04 | C03 | C16 | 122.9° | 75.2° |
| C04 | C03 | C02 | C16 | 179.3° | 180.0° |
| C04 | C03 | C02 | C01 | 179.0° | 180.0° |
| C04 | C03 | C16 | O03 | 0.2° | 0.0° |
| C04 | C03 | C16 | C15 | 179.7° | 179.7° |
| C04 | C03 | C02 | H1 | 1.0° | 0.1° |
| C03 | C04 | C11 | H6 | 0.5° | 0.1° |
| O11 | S01 | O01 | N01 | 126.9° | 116.8° |
| O11 | S01 | O01 | C43 | 121.1° | 131.5° |
| O11 | S01 | N01 | C43 | 118.5° | 116.1° |
| O11 | S01 | C43 | C44 | 59.6° | 68.4° |
| O11 | S01 | N01 | C01 | 53.8° | 178.9° |
| O11 | S01 | C43 | H44 | 179.9° | 51.6° |
| O11 | S01 | C43 | H45 | 60.8° | 171.6° |
| O11 | S01 | N01 | H49 | 174.9° | 1.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C02 | C03 | C16 | O03 | 179.6° | 180.0° |
| C02 | C03 | C16 | C15 | 0.4° | 0.3° |
| C03 | C02 | C01 | N01 | 178.9° | 180.0° |
| C03 | C02 | C01 | C14 | 1.0° | 0.2° |
| C16 | C03 | C02 | C01 | 0.4° | 0.0° |
| C03 | C16 | O03 | C15 | 180.0° | 179.8° |
| C03 | C16 | O03 | C17 | 145.5° | 180.0° |
| C03 | C16 | C15 | C14 | 0.6° | 0.3° |
| C16 | C03 | C02 | H1 | 179.6° | 180.0° |
| C03 | C16 | C15 | H11 | 179.4° | 179.7° |
| C02 | C01 | N01 | S01 | 72.8° | 134.7° |
| C02 | C01 | N01 | C14 | 179.9° | 179.7° |
| C02 | C01 | C14 | C15 | 0.8° | 0.2° |
| C02 | C01 | C14 | H10 | 179.2° | 179.7° |
| C02 | C01 | N01 | H49 | 166.1° | 45.4° |
| O01 | S01 | N01 | C43 | 115.6° | 116.1° |
| O01 | S01 | C43 | C44 | 62.0° | 68.4° |
| O01 | S01 | N01 | C01 | 179.7° | 51.0° |
| O01 | S01 | C43 | H44 | 58.4° | 171.6° |
| O01 | S01 | C43 | H45 | 177.5° | 51.6° |
| O01 | S01 | N01 | H49 | 59.2° | 128.9° |
| N01 | S01 | C43 | C44 | 179.8° | 180.0° |
| S01 | N01 | C01 | H49 | 121.1° | 179.9° |
| S01 | N01 | C01 | C14 | 107.3° | 45.0° |
| N01 | S01 | C43 | H44 | 59.3° | 60.0° |
| N01 | S01 | C43 | H45 | 59.8° | 60.0° |
| S01 | C43 | C44 | H44 | 120.4° | 120.0° |
| S01 | C43 | C44 | H45 | 120.5° | 120.0° |
| C43 | S01 | N01 | C01 | 64.7° | 65.0° |
| S01 | C43 | H44 | H45 | 118.6° | 120.0° |
| S01 | C43 | C44 | H46 | 180.0° | 60.0° |
| S01 | C43 | C44 | H47 | 60.0° | 180.0° |
| S01 | C43 | C44 | H48 | 60.0° | 60.0° |
| C43 | S01 | N01 | H49 | 56.4° | 115.1° |
| C16 | O03 | C17 | C18 | 145.1° | 180.0° |
| O03 | C16 | C15 | C14 | 179.4° | 179.9° |
| O03 | C16 | C15 | H11 | 0.6° | 0.0° |
| C16 | O03 | C17 | H12 | 25.7° | 60.0° |
| C16 | O03 | C17 | H13 | 95.6° | 60.0° |
| C17 | O03 | C16 | C15 | 34.4° | 0.2° |
| O03 | C17 | C18 | O04 | 40.6° | 65.0° |
| O03 | C17 | C18 | H12 | 119.3° | 120.0° |
| O03 | C17 | C18 | H13 | 119.3° | 120.0° |
| O03 | C17 | H12 | H13 | 121.9° | 120.1° |
| O03 | C17 | C18 | H14 | 79.2° | 175.0° |
| O03 | C17 | C18 | H15 | 160.5° | 55.0° |
| C44 | C43 | H44 | H45 | 118.6° | 120.0° |
| C43 | C44 | H46 | H47 | 120.0° | 120.0° |
| C43 | C44 | H46 | H48 | 120.0° | 120.0° |
| C43 | C44 | H47 | H48 | 120.0° | 119.9° |
| C16 | C15 | C14 | C01 | 0.0° | 0.1° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| N01 | C01 | C14 | C15 | 179.1° | 179.9° |
| N01 | C01 | C02 | H1 | 1.1° | 0.1° |
| N01 | C01 | C14 | H10 | 0.9° | 0.0° |
| C01 | C14 | C15 | H10 | 180.0° | 179.9° |
| C14 | C01 | C02 | H1 | 179.0° | 179.8° |
| C01 | C14 | C15 | H11 | 180.0° | 179.9° |
| C14 | C01 | N01 | H49 | 13.8° | 134.9° |
| O04 | C19 | C20 | H16 | 120.1° | 120.0° |
| O04 | C19 | C20 | H17 | 120.0° | 120.0° |
| C19 | O04 | C18 | C17 | 176.5° | 180.0° |
| O04 | C19 | C20 | O05 | 115.0° | 65.1° |
| C19 | O04 | C18 | H14 | 63.7° | 60.0° |
| C19 | O04 | C18 | H15 | 56.6° | 60.0° |
| O04 | C19 | H16 | H17 | 119.8° | 120.0° |
| O04 | C19 | C20 | H18 | 125.2° | 175.0° |
| O04 | C19 | C20 | H19 | 4.8° | 55.0° |
| C18 | O04 | C19 | C20 | 142.2° | 180.0° |
| O04 | C18 | C17 | H14 | 119.9° | 120.1° |
| O04 | C18 | C17 | H15 | 119.9° | 120.0° |
| O04 | C18 | C17 | H12 | 78.7° | 175.0° |
| O04 | C18 | C17 | H13 | 160.0° | 55.0° |
| O04 | C18 | H14 | H15 | 120.4° | 120.0° |
| C18 | O04 | C19 | H16 | 22.2° | 60.0° |
| C18 | O04 | C19 | H17 | 97.7° | 60.0° |
| C19 | C20 | O05 | H18 | 119.8° | 120.0° |
| C19 | C20 | O05 | H19 | 119.8° | 120.0° |
| C19 | C20 | O05 | C21 | 71.4° | 180.0° |
| C20 | C19 | H16 | H17 | 119.8° | 120.1° |
| C19 | C20 | H18 | H19 | 120.6° | 120.0° |
| C18 | C17 | H12 | H13 | 122.0° | 119.9° |
| C17 | C18 | H14 | H15 | 120.4° | 120.0° |
| C20 | O05 | C21 | C22 | 151.1° | 180.0° |
| O05 | C20 | C19 | H16 | 5.1° | 175.0° |
| O05 | C20 | C19 | H17 | 125.0° | 54.9° |
| O05 | C20 | H18 | H19 | 120.5° | 120.0° |
| C20 | O05 | C21 | H20 | 31.3° | 60.0° |
| C20 | O05 | C21 | H21 | 89.2° | 60.0° |
| O05 | C21 | C22 | H20 | 119.8° | 120.0° |
| O05 | C21 | C22 | H21 | 119.8° | 120.0° |
| O05 | C21 | C22 | O06 | 147.4° | 65.0° |
| C21 | O05 | C20 | H18 | 168.8° | 60.0° |
| C21 | O05 | C20 | H19 | 48.4° | 60.0° |
| O05 | C21 | H20 | H21 | 120.7° | 120.0° |
| O05 | C21 | C22 | H22 | 92.8° | 175.0° |
| O05 | C21 | C22 | H23 | 27.6° | 55.0° |
| C21 | C22 | O06 | H22 | 119.8° | 120.1° |
| C21 | C22 | O06 | H23 | 119.8° | 120.0° |
| C21 | C22 | O06 | C23 | 106.1° | 180.0° |
| C22 | C21 | H20 | H21 | 120.7° | 120.0° |
| C21 | C22 | H22 | H23 | 120.6° | 120.0° |
| C22 | O06 | C23 | C24 | 148.1° | 180.0° |
| O06 | C22 | C21 | H20 | 27.6° | 175.0° |
| O06 | C22 | C21 | H21 | 92.9° | 55.0° |
| O06 | C22 | H22 | H23 | 120.6° | 119.9° |
| C22 | O06 | C23 | H24 | 28.0° | 60.0° |
| C22 | O06 | C23 | H25 | 91.7° | 59.9° |
| O06 | C23 | C24 | H24 | 120.1° | 120.0° |
| O06 | C23 | C24 | H25 | 120.1° | 120.0° |
| O06 | C23 | C24 | O07 | 70.3° | 65.0° |
| C23 | O06 | C22 | H22 | 13.8° | 59.9° |
| C23 | O06 | C22 | H23 | 134.1° | 60.0° |
| O06 | C23 | H24 | H25 | 119.6° | 119.9° |
| O06 | C23 | C24 | H26 | 49.3° | 175.0° |
| O06 | C23 | C24 | H27 | 170.0° | 54.9° |
| C41 | C42 | C25 | H43 | 180.0° | 180.0° |
| C42 | C41 | C38 | H42 | 180.0° | 180.0° |
| C42 | C41 | C38 | N04 | 178.6° | 180.0° |
| C41 | C42 | C25 | O07 | 178.0° | 179.8° |
| C42 | C41 | C38 | C37 | 0.6° | 0.1° |
| C41 | C42 | C25 | C26 | 2.8° | 0.0° |
| C25 | C42 | C41 | C38 | 1.1° | 0.0° |
| C42 | C25 | O07 | C24 | 59.6° | 0.2° |
| C42 | C25 | O07 | C26 | 175.0° | 179.8° |
| C42 | C25 | C26 | C37 | 4.2° | 0.0° |
| C42 | C25 | C26 | C27 | 176.4° | 180.0° |
| C25 | C42 | C41 | H42 | 178.9° | 180.0° |
| C41 | C38 | N04 | C37 | 179.3° | 179.9° |
| C41 | C38 | N04 | S02 | 116.5° | 46.2° |
| C41 | C38 | C37 | C26 | 2.0° | 0.1° |
| C41 | C38 | C37 | H36 | 178.0° | 180.0° |
| C38 | C41 | C42 | H43 | 178.9° | 180.0° |
| C41 | C38 | N04 | H50 | 122.1° | 133.7° |
| C23 | C24 | O07 | H26 | 119.6° | 120.0° |
| C23 | C24 | O07 | H27 | 119.6° | 120.0° |
| C23 | C24 | O07 | C25 | 155.4° | 180.0° |
| C24 | C23 | H24 | H25 | 119.6° | 120.0° |
| C23 | C24 | H26 | H27 | 121.1° | 120.0° |
| C24 | O07 | C25 | C26 | 125.4° | 180.0° |
| O07 | C24 | C23 | H24 | 169.5° | 175.0° |
| O07 | C24 | C23 | H25 | 49.8° | 55.0° |
| O07 | C24 | H26 | H27 | 121.2° | 120.0° |
| C40 | C39 | S02 | H37 | 120.4° | 120.0° |
| C40 | C39 | S02 | H38 | 120.4° | 120.0° |
| C40 | C39 | S02 | N04 | 179.1° | 175.0° |
| C40 | C39 | S02 | O09 | 62.5° | 63.4° |
| C40 | C39 | S02 | O10 | 59.4° | 73.3° |
| C40 | C39 | H37 | H38 | 118.8° | 120.0° |
| C39 | C40 | H39 | H40 | 120.0° | 120.0° |
| C39 | C40 | H39 | H41 | 120.0° | 120.0° |
| C39 | C40 | H40 | H41 | 120.0° | 120.0° |
| C39 | S02 | N04 | C38 | 64.6° | 61.3° |
| C39 | S02 | N04 | O09 | 114.6° | 116.0° |
| C39 | S02 | N04 | O10 | 118.8° | 116.1° |
| C39 | S02 | O09 | O10 | 121.2° | 131.5° |
| S02 | C39 | H37 | H38 | 118.8° | 120.0° |
| S02 | C39 | C40 | H39 | 180.0° | 60.0° |
| S02 | C39 | C40 | H40 | 60.0° | 180.0° |
| S02 | C39 | C40 | H41 | 60.0° | 60.0° |
| C39 | S02 | N04 | H50 | 174.0° | 118.8° |
| C38 | N04 | S02 | H50 | 121.3° | 179.9° |
| C38 | N04 | S02 | O09 | 179.2° | 177.3° |
| C38 | N04 | S02 | O10 | 54.2° | 54.9° |
| N04 | C38 | C37 | C26 | 177.3° | 180.0° |
| N04 | C38 | C37 | H36 | 2.7° | 0.0° |
| N04 | C38 | C41 | H42 | 1.4° | 0.0° |
| S02 | N04 | C38 | C37 | 64.2° | 133.9° |
| N04 | S02 | O09 | O10 | 126.6° | 116.8° |
| N04 | S02 | C39 | H37 | 58.7° | 65.0° |
| N04 | S02 | C39 | H38 | 60.5° | 55.0° |
| O07 | C25 | C26 | C37 | 179.3° | 179.8° |
| O07 | C25 | C26 | C27 | 8.5° | 0.2° |
| C25 | O07 | C24 | H26 | 35.8° | 60.0° |
| C25 | O07 | C24 | H27 | 85.0° | 60.0° |
| O07 | C25 | C42 | H43 | 2.0° | 0.3° |
| C38 | C37 | C26 | C25 | 3.9° | 0.1° |
| C38 | C37 | C26 | H36 | 180.0° | 179.9° |
| C38 | C37 | C26 | C27 | 175.6° | 179.9° |
| C37 | C38 | C41 | H42 | 179.4° | 179.9° |
| C37 | C38 | N04 | H50 | 57.1° | 46.2° |
| C25 | C26 | C37 | C27 | 171.7° | 180.0° |
| C25 | C26 | C27 | C28 | 60.5° | 75.1° |
| C25 | C26 | C27 | C32 | 122.3° | 104.7° |
| C25 | C26 | C37 | H36 | 176.1° | 180.0° |
| C26 | C25 | C42 | H43 | 177.2° | 180.0° |
| O09 | S02 | C39 | H37 | 177.1° | 176.6° |
| O09 | S02 | C39 | H38 | 57.9° | 56.6° |
| O09 | S02 | N04 | H50 | 59.4° | 2.8° |
| O10 | S02 | C39 | H37 | 61.0° | 46.7° |
| O10 | S02 | C39 | H38 | 179.9° | 166.7° |
| O10 | S02 | N04 | H50 | 67.1° | 125.1° |
| C37 | C26 | C27 | C28 | 111.6° | 104.9° |
| C37 | C26 | C27 | C32 | 65.6° | 75.3° |
| C26 | C27 | C28 | C32 | 177.5° | 179.8° |
| C26 | C27 | C28 | N03 | 179.3° | 180.0° |
| C26 | C27 | C32 | C33 | 2.6° | 0.0° |
| C26 | C27 | C32 | C31 | 178.5° | 180.0° |
| C26 | C27 | C28 | H28 | 0.7° | 0.1° |
| C27 | C26 | C37 | H36 | 4.4° | 0.0° |
| C27 | C28 | N03 | H28 | 180.0° | 179.9° |
| C28 | C27 | C32 | C33 | 179.5° | 179.8° |
| C28 | C27 | C32 | C31 | 1.5° | 0.2° |
| C27 | C28 | N03 | C29 | 179.2° | 180.0° |
| C27 | C28 | N03 | C30 | 1.0° | 0.0° |
| C32 | C27 | C28 | N03 | 1.8° | 0.2° |
| C27 | C32 | C33 | C31 | 178.9° | 180.0° |
| C27 | C32 | C33 | C34 | 178.9° | 179.9° |
| C27 | C32 | C31 | C30 | 0.6° | 0.0° |
| C27 | C32 | C31 | C36 | 179.4° | 180.0° |
| C32 | C27 | C28 | H28 | 178.2° | 179.7° |
| C27 | C32 | C33 | H32 | 1.1° | 0.0° |
| C28 | N03 | C29 | C30 | 179.8° | 180.0° |
| C28 | N03 | C30 | C31 | 0.0° | 0.3° |
| C28 | N03 | C30 | O08 | 179.3° | 180.0° |
| C28 | N03 | C29 | H29 | 180.0° | 90.0° |
| C28 | N03 | C29 | H30 | 60.0° | 149.9° |
| C28 | N03 | C29 | H31 | 60.0° | 30.0° |
| C32 | C33 | C34 | H32 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.2° | 0.1° |
| C33 | C32 | C31 | C30 | 179.6° | 180.0° |
| C33 | C32 | C31 | C36 | 0.5° | 0.0° |
| C32 | C33 | C34 | H33 | 179.8° | 180.0° |
| C34 | C33 | C32 | C31 | 0.0° | 0.1° |
| C33 | C34 | C35 | H33 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.1° | 0.1° |
| C33 | C34 | C35 | H34 | 179.9° | 179.9° |
| C32 | C31 | C30 | N03 | 0.2° | 0.2° |
| C32 | C31 | C30 | C36 | 180.0° | 180.0° |
| C32 | C31 | C30 | O08 | 179.4° | 179.9° |
| C32 | C31 | C36 | C35 | 0.7° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C32 | C31 | C36 | H35 | 179.3° | 180.0° |
| C29 | N03 | C30 | C31 | 179.8° | 179.7° |
| C29 | N03 | C30 | O08 | 0.5° | 0.0° |
| C29 | N03 | C28 | H28 | 0.8° | 0.1° |
| N03 | C29 | H29 | H30 | 120.0° | 120.0° |
| N03 | C29 | H29 | H31 | 120.0° | 120.0° |
| N03 | C29 | H30 | H31 | 120.0° | 119.9° |
| N03 | C30 | C31 | O08 | 179.3° | 179.7° |
| N03 | C30 | C31 | C36 | 179.8° | 179.8° |
| C30 | N03 | C28 | H28 | 179.0° | 179.9° |
| C30 | N03 | C29 | H29 | 0.2° | 90.0° |
| C30 | N03 | C29 | H30 | 119.7° | 30.1° |
| C30 | N03 | C29 | H31 | 120.3° | 150.0° |
| C34 | C35 | C36 | C31 | 0.5° | 0.0° |
| C34 | C35 | C36 | H34 | 180.0° | 180.0° |
| C35 | C34 | C33 | H32 | 179.8° | 179.9° |
| C34 | C35 | C36 | H35 | 179.5° | 180.0° |
| C30 | C31 | C36 | C35 | 179.4° | 180.0° |
| C30 | C31 | C36 | H35 | 0.7° | 0.0° |
| C36 | C31 | C30 | O08 | 0.5° | 0.1° |
| C31 | C36 | C35 | H35 | 180.0° | 180.0° |
| C31 | C36 | C35 | H34 | 179.5° | 179.9° |
| C36 | C35 | C34 | H33 | 179.9° | 180.0° |
| H2 | C07 | C08 | H3 | 0.1° | 0.0° |
| H3 | C08 | C09 | H4 | 0.6° | 0.0° |
| H4 | C09 | C10 | H5 | 0.6° | 0.0° |
| H7 | C12 | H8 | H9 | 120.0° | 120.1° |
| H10 | C14 | C15 | H11 | 0.0° | 0.0° |
| H12 | C17 | C18 | H14 | 161.4° | 54.9° |
| H12 | C17 | C18 | H15 | 41.2° | 65.0° |
| H13 | C17 | C18 | H14 | 40.1° | 65.0° |
| H13 | C17 | C18 | H15 | 80.2° | 175.0° |
| H16 | C19 | C20 | H18 | 114.7° | 55.0° |
| H16 | C19 | C20 | H19 | 124.9° | 65.0° |
| H17 | C19 | C20 | H18 | 5.2° | 65.0° |
| H17 | C19 | C20 | H19 | 115.2° | 175.0° |
| H20 | C21 | C22 | H22 | 147.4° | 55.0° |
| H20 | C21 | C22 | H23 | 92.2° | 65.0° |
| H21 | C21 | C22 | H22 | 27.0° | 65.0° |
| H21 | C21 | C22 | H23 | 147.3° | 175.0° |
| H24 | C23 | C24 | H26 | 70.8° | 55.0° |
| H24 | C23 | C24 | H27 | 49.9° | 65.0° |
| H25 | C23 | C24 | H26 | 169.4° | 65.0° |
| H25 | C23 | C24 | H27 | 69.8° | 175.0° |
| H29 | C29 | H30 | H31 | 120.1° | 120.0° |
| H32 | C33 | C34 | H33 | 0.2° | 0.0° |
| H33 | C34 | C35 | H34 | 0.1° | 0.0° |
| H34 | C35 | C36 | H35 | 0.5° | 0.0° |
| H37 | C39 | C40 | H39 | 59.6° | 180.0° |
| H37 | C39 | C40 | H40 | 60.4° | 60.0° |
| H37 | C39 | C40 | H41 | 179.6° | 60.0° |
| H38 | C39 | C40 | H39 | 59.6° | 60.0° |
| H38 | C39 | C40 | H40 | 179.6° | 60.0° |
| H38 | C39 | C40 | H41 | 60.4° | 180.0° |
| H39 | C40 | H40 | H41 | 120.0° | 120.0° |
| H42 | C41 | C42 | H43 | 1.1° | 0.0° |
| H44 | C43 | C44 | H46 | 59.6° | NaN° |
| H44 | C43 | C44 | H47 | 179.6° | 59.9° |
| H44 | C43 | C44 | H48 | 60.4° | 60.0° |
| H45 | C43 | C44 | H46 | 59.5° | 60.0° |
| H45 | C43 | C44 | H47 | 60.5° | 60.0° |
| H45 | C43 | C44 | H48 | 179.5° | NaN° |
| H46 | C44 | H47 | H48 | 120.0° | 120.0° |
