A1H1Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C32 | sing | 1.53Å | 1.54Å | |
| C33 | O12 | sing | 1.43Å | 1.41Å | |
| C32 | O11 | sing | 1.43Å | 1.42Å | |
| O12 | C34 | sing | 1.43Å | 1.40Å | |
| C44 | C43 | doub | 1.39Å | 1.42Å | Aromatic |
| C44 | C45 | sing | 1.38Å | 1.41Å | Aromatic |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C43 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| O11 | C31 | sing | 1.43Å | 1.42Å | |
| C45 | C41 | doub | 1.39Å | 1.42Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C35 | O13 | sing | 1.43Å | 1.39Å | |
| C42 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C41 | N12 | sing | 1.32Å | 1.36Å | Aromatic |
| C41 | N11 | sing | 1.39Å | 1.51Å | |
| O13 | C36 | sing | 1.43Å | 1.39Å | |
| C30 | N09 | sing | 1.47Å | 1.46Å | |
| C37 | C36 | sing | 1.53Å | 1.54Å | |
| C37 | N10 | sing | 1.47Å | 1.46Å | |
| C39 | N11 | sing | 1.46Å | 1.48Å | |
| C39 | C38 | sing | 1.51Å | 1.51Å | |
| N11 | C40 | sing | 1.39Å | 1.53Å | |
| N09 | N08 | sing | 1.29Å | 1.33Å | Aromatic |
| N09 | C29 | sing | 1.35Å | 1.34Å | Aromatic |
| N08 | N07 | doub | 1.29Å | 1.33Å | Aromatic |
| N10 | C38 | sing | 1.35Å | 1.43Å | |
| C38 | O14 | doub | 1.21Å | 1.17Å | |
| C29 | C28 | doub | 1.35Å | 1.44Å | Aromatic |
| O06 | C08 | doub | 1.21Å | 1.21Å | |
| C40 | C46 | sing | 1.39Å | 1.44Å | Aromatic |
| C40 | N13 | doub | 1.32Å | 1.37Å | Aromatic |
| N07 | C28 | sing | 1.34Å | 1.35Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C08 | N02 | sing | 1.35Å | 1.47Å | |
| C08 | C07 | sing | 1.51Å | 1.59Å | |
| C28 | C27 | sing | 1.51Å | 1.54Å | |
| C46 | C47 | doub | 1.38Å | 1.41Å | Aromatic |
| N13 | C49 | sing | 1.32Å | 1.35Å | Aromatic |
| N02 | C09 | sing | 1.46Å | 1.44Å | |
| C07 | C06 | sing | 1.53Å | 1.57Å | |
| C04 | N01 | sing | 1.46Å | 1.46Å | |
| C01 | C24 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C27 | O01 | sing | 1.45Å | 1.42Å | |
| C49 | C48 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | N06 | sing | 1.46Å | 1.46Å | |
| O01 | C25 | sing | 1.35Å | 1.42Å | |
| C47 | C48 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| N01 | C05 | sing | 1.35Å | 1.45Å | |
| N01 | O08 | sing | 1.42Å | 1.37Å | |
| C10 | C11 | sing | 1.53Å | 1.47Å | |
| C05 | O03 | doub | 1.21Å | 1.23Å | |
| C25 | N06 | sing | 1.35Å | 1.47Å | |
| C25 | O02 | doub | 1.22Å | 1.19Å | |
| O09 | N03 | sing | 1.42Å | 1.37Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| O07 | C14 | doub | 1.21Å | 1.15Å | |
| O05 | C23 | doub | 1.21Å | 1.15Å | |
| N03 | C14 | sing | 1.35Å | 1.40Å | |
| N03 | C13 | sing | 1.47Å | 1.43Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C23 | C26 | sing | 1.51Å | 1.51Å | |
| C23 | N05 | sing | 1.35Å | 1.50Å | |
| O10 | N05 | sing | 1.42Å | 1.41Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| N05 | C22 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.49Å | |
| C17 | O04 | doub | 1.21Å | 1.19Å | |
| C17 | N04 | sing | 1.35Å | 1.47Å | |
| N04 | C18 | sing | 1.46Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H18 | sing | 1.09Å | 1.10Å | |
| C01 | H19 | sing | 1.09Å | 1.10Å | |
| C02 | H20 | sing | 1.09Å | 1.10Å | |
| C02 | H21 | sing | 1.09Å | 1.10Å | |
| C03 | H22 | sing | 1.09Å | 1.10Å | |
| C03 | H23 | sing | 1.09Å | 1.10Å | |
| C04 | H24 | sing | 1.09Å | 1.10Å | |
| C04 | H25 | sing | 1.09Å | 1.10Å | |
| C06 | H26 | sing | 1.09Å | 1.10Å | |
| C07 | H27 | sing | 1.09Å | 1.10Å | |
| N02 | H28 | sing | 0.97Å | 1.00Å | |
| C09 | H29 | sing | 1.09Å | 1.10Å | |
| C09 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| N04 | H37 | sing | 0.97Å | 1.00Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.09Å | 1.10Å | |
| N06 | H42 | sing | 0.97Å | 1.00Å | |
| O08 | H43 | sing | 0.97Å | 0.95Å | |
| O09 | H44 | sing | 0.97Å | 0.95Å | |
| O10 | H45 | sing | 0.97Å | 0.95Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.08Å | 1.08Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C34 | H57 | sing | 1.09Å | 1.10Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C35 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| N10 | H65 | sing | 0.97Å | 1.00Å | |
| C39 | H66 | sing | 1.09Å | 1.10Å | |
| C39 | H67 | sing | 1.09Å | 1.10Å | |
| C42 | H68 | sing | 1.08Å | 1.08Å | |
| C43 | H69 | sing | 1.08Å | 1.08Å | |
| C44 | H70 | sing | 1.08Å | 1.08Å | |
| C45 | H71 | sing | 1.08Å | 1.08Å | |
| C46 | H72 | sing | 1.08Å | 1.08Å | |
| C47 | H73 | sing | 1.08Å | 1.08Å | |
| C48 | H74 | sing | 1.08Å | 1.08Å | |
| C49 | H75 | sing | 1.08Å | 1.08Å | |
| C06 | H76 | sing | 1.09Å | 1.10Å | |
| C07 | H77 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | C33 | O12 | 107.9° | 109.5° |
| C33 | C32 | O11 | 110.8° | 109.5° |
| C33 | C32 | H53 | 109.1° | 109.5° |
| C33 | C32 | H54 | 109.1° | 109.5° |
| C32 | C33 | H55 | 109.9° | 109.4° |
| C32 | C33 | H56 | 109.8° | 109.5° |
| C33 | O12 | C34 | 120.4° | 114.0° |
| O12 | C33 | H55 | 109.9° | 109.5° |
| O12 | C33 | H56 | 109.9° | 109.5° |
| C32 | O11 | C31 | 119.9° | 114.0° |
| O11 | C32 | H53 | 109.1° | 109.5° |
| O11 | C32 | H54 | 109.1° | 109.4° |
| O12 | C34 | C35 | 108.6° | 109.5° |
| O12 | C34 | H57 | 109.7° | 109.5° |
| O12 | C34 | H58 | 109.7° | 109.5° |
| C43 | C44 | C45 | 121.0° | 118.5° |
| C44 | C43 | C42 | 118.6° | 119.3° |
| C44 | C43 | H69 | 120.7° | 120.3° |
| C43 | C44 | H70 | 119.5° | 120.8° |
| C44 | C45 | C41 | 119.2° | 119.1° |
| C45 | C44 | H70 | 119.5° | 120.8° |
| C44 | C45 | H71 | 120.4° | 120.4° |
| C34 | C35 | O13 | 106.6° | 109.5° |
| C35 | C34 | H57 | 109.7° | 109.4° |
| C35 | C34 | H58 | 109.7° | 109.4° |
| C34 | C35 | H59 | 110.2° | 109.5° |
| C34 | C35 | H60 | 110.2° | 109.5° |
| C43 | C42 | N12 | 117.7° | 120.9° |
| C43 | C42 | H68 | 121.1° | 119.6° |
| C42 | C43 | H69 | 120.7° | 120.3° |
| O11 | C31 | C30 | 110.4° | 109.5° |
| O11 | C31 | H51 | 109.2° | 109.5° |
| O11 | C31 | H52 | 109.2° | 109.5° |
| C45 | C41 | N12 | 115.5° | 120.6° |
| C45 | C41 | N11 | 122.7° | 119.7° |
| C41 | C45 | H71 | 120.4° | 120.4° |
| C31 | C30 | N09 | 114.5° | 109.4° |
| C31 | C30 | H49 | 108.2° | 109.5° |
| C31 | C30 | H50 | 108.2° | 109.5° |
| C30 | C31 | H51 | 109.2° | 109.4° |
| C30 | C31 | H52 | 109.2° | 109.5° |
| C35 | O13 | C36 | 118.8° | 114.0° |
| O13 | C35 | H59 | 110.2° | 109.4° |
| O13 | C35 | H60 | 110.2° | 109.4° |
| C42 | N12 | C41 | 128.1° | 121.6° |
| N12 | C42 | H68 | 121.2° | 119.5° |
| N12 | C41 | N11 | 121.8° | 119.7° |
| C41 | N11 | C39 | 119.2° | 120.0° |
| C41 | N11 | C40 | 124.5° | 120.0° |
| O13 | C36 | C37 | 110.1° | 109.5° |
| O13 | C36 | H61 | 109.3° | 109.5° |
| O13 | C36 | H62 | 109.3° | 109.4° |
| C30 | N09 | N08 | 128.0° | 125.9° |
| C30 | N09 | C29 | 123.9° | 125.8° |
| N09 | C30 | H49 | 108.2° | 109.5° |
| N09 | C30 | H50 | 108.2° | 109.5° |
| C36 | C37 | N10 | 113.4° | 109.5° |
| C37 | C36 | H61 | 109.3° | 109.5° |
| C37 | C36 | H62 | 109.3° | 109.5° |
| C36 | C37 | H63 | 108.5° | 109.5° |
| C36 | C37 | H64 | 108.5° | 109.5° |
| C37 | N10 | C38 | 126.9° | 120.0° |
| N10 | C37 | H63 | 108.5° | 109.4° |
| N10 | C37 | H64 | 108.5° | 109.5° |
| C37 | N10 | H65 | 116.5° | 120.0° |
| N11 | C39 | C38 | 105.1° | 109.4° |
| C39 | N11 | C40 | 116.3° | 120.0° |
| N11 | C39 | H66 | 110.5° | 109.5° |
| N11 | C39 | H67 | 110.6° | 109.5° |
| C39 | C38 | N10 | 121.8° | 120.0° |
| C39 | C38 | O14 | 119.7° | 120.0° |
| C38 | C39 | H66 | 110.6° | 109.4° |
| C38 | C39 | H67 | 110.5° | 109.5° |
| N11 | C40 | C46 | 124.5° | 119.7° |
| N11 | C40 | N13 | 118.6° | 119.7° |
| N08 | N09 | C29 | 108.1° | 108.3° |
| N09 | N08 | N07 | 111.5° | 110.1° |
| N09 | C29 | C28 | 106.5° | 106.1° |
| N09 | C29 | H48 | 126.8° | 126.9° |
| N08 | N07 | C28 | 107.6° | 108.9° |
| N10 | C38 | O14 | 118.4° | 120.0° |
| C38 | N10 | H65 | 116.5° | 120.0° |
| C29 | C28 | N07 | 106.3° | 106.5° |
| C29 | C28 | C27 | 124.1° | 126.7° |
| C28 | C29 | H48 | 126.8° | 126.9° |
| O06 | C08 | N02 | 111.3° | 120.0° |
| O06 | C08 | C07 | 123.2° | 120.0° |
| C46 | C40 | N13 | 116.9° | 120.6° |
| C40 | C46 | C47 | 121.6° | 119.1° |
| C40 | C46 | H72 | 119.2° | 120.4° |
| C40 | N13 | C49 | 123.2° | 121.6° |
| N07 | C28 | C27 | 129.5° | 126.8° |
| C03 | C02 | C01 | 115.8° | 109.4° |
| C02 | C03 | C04 | 113.8° | 109.4° |
| C03 | C02 | H20 | 107.9° | 109.4° |
| C03 | C02 | H21 | 107.9° | 109.5° |
| C02 | C03 | H22 | 108.4° | 109.5° |
| C02 | C03 | H23 | 108.4° | 109.5° |
| C02 | C01 | C24 | 113.7° | 109.5° |
| C02 | C01 | H18 | 108.4° | 109.5° |
| C02 | C01 | H19 | 108.4° | 109.5° |
| C01 | C02 | H20 | 107.9° | 109.5° |
| C01 | C02 | H21 | 107.9° | 109.5° |
| C03 | C04 | N01 | 118.8° | 109.4° |
| C04 | C03 | H22 | 108.4° | 109.5° |
| C04 | C03 | H23 | 108.4° | 109.5° |
| C03 | C04 | H24 | 107.1° | 109.5° |
| C03 | C04 | H25 | 107.1° | 109.5° |
| N02 | C08 | C07 | 125.1° | 120.0° |
| C08 | N02 | C09 | 126.0° | 120.0° |
| C08 | N02 | H28 | 117.0° | 120.0° |
| C08 | C07 | C06 | 136.2° | 109.5° |
| C08 | C07 | H27 | 102.5° | 109.5° |
| C08 | C07 | H77 | 102.5° | 109.5° |
| C28 | C27 | O01 | 110.4° | 109.5° |
| C28 | C27 | H46 | 109.2° | 109.5° |
| C28 | C27 | H47 | 109.2° | 109.4° |
| C46 | C47 | C48 | 117.7° | 118.5° |
| C47 | C46 | H72 | 119.2° | 120.5° |
| C46 | C47 | H73 | 121.2° | 120.7° |
| N13 | C49 | C48 | 120.5° | 120.8° |
| N13 | C49 | H75 | 119.7° | 119.6° |
| N02 | C09 | C10 | 101.3° | 109.5° |
| C09 | N02 | H28 | 117.0° | 120.0° |
| N02 | C09 | H29 | 111.5° | 109.5° |
| N02 | C09 | H30 | 111.5° | 109.5° |
| C07 | C06 | C05 | 121.7° | 109.4° |
| C07 | C06 | H26 | 106.4° | 109.4° |
| C06 | C07 | H27 | 102.4° | 109.4° |
| C07 | C06 | H76 | 106.3° | 109.4° |
| C06 | C07 | H77 | 102.4° | 109.4° |
| C04 | N01 | C05 | 126.8° | 120.0° |
| C04 | N01 | O08 | 119.6° | 120.0° |
| N01 | C04 | H24 | 107.1° | 109.5° |
| N01 | C04 | H25 | 107.1° | 109.4° |
| C01 | C24 | N06 | 107.7° | 109.5° |
| C01 | C24 | H13 | 109.9° | 109.4° |
| C01 | C24 | H14 | 109.9° | 109.4° |
| C24 | C01 | H18 | 108.4° | 109.5° |
| C24 | C01 | H19 | 108.4° | 109.5° |
| C09 | C10 | C11 | 108.9° | 109.5° |
| C09 | C10 | H1 | 109.6° | 109.4° |
| C09 | C10 | H2 | 109.6° | 109.4° |
| C10 | C09 | H29 | 111.4° | 109.4° |
| C10 | C09 | H30 | 111.5° | 109.4° |
| C27 | O01 | C25 | 120.6° | 117.0° |
| O01 | C27 | H46 | 109.2° | 109.4° |
| O01 | C27 | H47 | 109.2° | 109.5° |
| C49 | C48 | C47 | 120.1° | 119.3° |
| C49 | C48 | H74 | 120.0° | 120.3° |
| C48 | C49 | H75 | 119.8° | 119.6° |
| C24 | N06 | C25 | 121.0° | 120.0° |
| N06 | C24 | H13 | 109.9° | 109.5° |
| N06 | C24 | H14 | 109.9° | 109.5° |
| C24 | N06 | H42 | 119.5° | 120.0° |
| O01 | C25 | N06 | 121.7° | 120.0° |
| O01 | C25 | O02 | 119.8° | 120.0° |
| C48 | C47 | H73 | 121.2° | 120.8° |
| C47 | C48 | H74 | 119.9° | 120.4° |
| C06 | C05 | N01 | 114.4° | 120.0° |
| C06 | C05 | O03 | 122.9° | 120.0° |
| C05 | C06 | H26 | 106.3° | 109.5° |
| C05 | C06 | H76 | 106.3° | 109.5° |
| C05 | N01 | O08 | 113.1° | 120.0° |
| N01 | C05 | O03 | 122.6° | 120.0° |
| N01 | O08 | H43 | 109.5° | 114.0° |
| C10 | C11 | C12 | 117.4° | 109.5° |
| C11 | C10 | H1 | 109.6° | 109.5° |
| C11 | C10 | H2 | 109.6° | 109.5° |
| C10 | C11 | H31 | 107.5° | 109.4° |
| C10 | C11 | H32 | 107.5° | 109.5° |
| N06 | C25 | O02 | 118.4° | 120.0° |
| C25 | N06 | H42 | 119.5° | 120.0° |
| O09 | N03 | C14 | 112.3° | 120.0° |
| O09 | N03 | C13 | 123.8° | 120.0° |
| N03 | O09 | H44 | 109.5° | 114.0° |
| C11 | C12 | C13 | 113.7° | 109.5° |
| C12 | C11 | H31 | 107.5° | 109.5° |
| C12 | C11 | H32 | 107.4° | 109.4° |
| C11 | C12 | H33 | 108.4° | 109.4° |
| C11 | C12 | H34 | 108.4° | 109.4° |
| O07 | C14 | N03 | 117.4° | 120.0° |
| O07 | C14 | C15 | 118.2° | 120.0° |
| O05 | C23 | C26 | 111.1° | 120.0° |
| O05 | C23 | N05 | 119.8° | 120.0° |
| C14 | N03 | C13 | 123.8° | 120.0° |
| N03 | C14 | C15 | 124.3° | 120.0° |
| N03 | C13 | C12 | 112.3° | 109.5° |
| N03 | C13 | H3 | 108.7° | 109.4° |
| N03 | C13 | H4 | 108.8° | 109.5° |
| C14 | C15 | C16 | 110.1° | 109.5° |
| C14 | C15 | H5 | 109.3° | 109.5° |
| C14 | C15 | H6 | 109.3° | 109.4° |
| C12 | C13 | H3 | 108.8° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.5° |
| C13 | C12 | H33 | 108.4° | 109.5° |
| C13 | C12 | H34 | 108.4° | 109.5° |
| C26 | C23 | N05 | 129.0° | 120.0° |
| C23 | C26 | H15 | 109.5° | 109.5° |
| C23 | C26 | H16 | 109.5° | 109.5° |
| C23 | C26 | H17 | 109.5° | 109.5° |
| C23 | N05 | O10 | 121.5° | 120.0° |
| C23 | N05 | C22 | 123.7° | 120.0° |
| O10 | N05 | C22 | 114.6° | 120.0° |
| N05 | O10 | H45 | 109.5° | 114.0° |
| C15 | C16 | C17 | 120.2° | 109.5° |
| C16 | C15 | H5 | 109.3° | 109.5° |
| C16 | C15 | H6 | 109.3° | 109.4° |
| C15 | C16 | H35 | 106.7° | 109.5° |
| C15 | C16 | H36 | 106.7° | 109.4° |
| N05 | C22 | C21 | 121.0° | 109.4° |
| N05 | C22 | H11 | 106.5° | 109.4° |
| N05 | C22 | H12 | 106.6° | 109.5° |
| C16 | C17 | O04 | 115.3° | 120.0° |
| C16 | C17 | N04 | 127.8° | 120.0° |
| C17 | C16 | H35 | 106.7° | 109.5° |
| C17 | C16 | H36 | 106.7° | 109.4° |
| C22 | C21 | C20 | 119.2° | 109.5° |
| C22 | C21 | H9 | 107.0° | 109.5° |
| C22 | C21 | H10 | 107.0° | 109.5° |
| C21 | C22 | H11 | 106.6° | 109.5° |
| C21 | C22 | H12 | 106.5° | 109.5° |
| O04 | C17 | N04 | 116.9° | 119.9° |
| C17 | N04 | C18 | 126.6° | 120.0° |
| C17 | N04 | H37 | 116.7° | 120.0° |
| N04 | C18 | C19 | 111.4° | 109.5° |
| C18 | N04 | H37 | 116.7° | 120.0° |
| N04 | C18 | H38 | 109.0° | 109.5° |
| N04 | C18 | H39 | 109.0° | 109.5° |
| C18 | C19 | C20 | 107.3° | 109.5° |
| C19 | C18 | H38 | 109.0° | 109.5° |
| C19 | C18 | H39 | 109.0° | 109.4° |
| C18 | C19 | H40 | 110.0° | 109.4° |
| C18 | C19 | H41 | 110.0° | 109.4° |
| C19 | C20 | C21 | 120.3° | 109.5° |
| C19 | C20 | H7 | 106.7° | 109.5° |
| C19 | C20 | H8 | 106.7° | 109.5° |
| C20 | C19 | H40 | 110.0° | 109.5° |
| C20 | C19 | H41 | 110.0° | 109.5° |
| C21 | C20 | H7 | 106.7° | 109.5° |
| C21 | C20 | H8 | 106.7° | 109.5° |
| C20 | C21 | H9 | 107.0° | 109.4° |
| C20 | C21 | H10 | 107.0° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.4° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.4° |
| H16 | C26 | H17 | 109.4° | 109.4° |
| H18 | C01 | H19 | 109.5° | 109.4° |
| H20 | C02 | H21 | 109.5° | 109.5° |
| H22 | C03 | H23 | 109.5° | 109.5° |
| H24 | C04 | H25 | 109.5° | 109.5° |
| H26 | C06 | H76 | 109.5° | 109.5° |
| H27 | C07 | H77 | 109.5° | 109.5° |
| H29 | C09 | H30 | 109.5° | 109.5° |
| H31 | C11 | H32 | 109.5° | 109.5° |
| H33 | C12 | H34 | 109.5° | 109.5° |
| H35 | C16 | H36 | 109.5° | 109.5° |
| H38 | C18 | H39 | 109.4° | 109.5° |
| H40 | C19 | H41 | 109.5° | 109.5° |
| H46 | C27 | H47 | 109.5° | 109.5° |
| H49 | C30 | H50 | 109.5° | 109.5° |
| H51 | C31 | H52 | 109.5° | 109.5° |
| H53 | C32 | H54 | 109.5° | 109.5° |
| H55 | C33 | H56 | 109.4° | 109.5° |
| H57 | C34 | H58 | 109.5° | 109.5° |
| H59 | C35 | H60 | 109.5° | 109.5° |
| H61 | C36 | H62 | 109.5° | 109.5° |
| H63 | C37 | H64 | 109.5° | 109.5° |
| H66 | C39 | H67 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | C33 | O12 | H55 | 119.8° | 119.9° |
| C32 | C33 | O12 | H56 | 119.8° | 120.0° |
| C33 | C32 | O11 | H53 | 120.2° | 120.0° |
| C33 | C32 | O11 | H54 | 120.2° | 120.0° |
| C32 | C33 | O12 | C34 | 172.3° | 180.0° |
| C33 | C32 | O11 | C31 | 150.4° | 180.0° |
| C33 | C32 | H53 | H54 | 119.4° | 120.0° |
| C32 | C33 | H55 | H56 | 120.7° | 120.0° |
| O12 | C33 | C32 | O11 | 54.3° | 65.1° |
| C33 | O12 | C34 | C35 | 139.6° | 180.0° |
| O12 | C33 | C32 | H53 | 174.5° | 55.0° |
| O12 | C33 | C32 | H54 | 65.9° | 175.0° |
| O12 | C33 | H55 | H56 | 120.8° | 120.0° |
| C33 | O12 | C34 | H57 | 100.5° | 60.0° |
| C33 | O12 | C34 | H58 | 19.8° | 60.0° |
| C32 | O11 | C31 | C30 | 150.7° | 180.0° |
| C32 | O11 | C31 | H51 | 30.6° | 60.0° |
| C32 | O11 | C31 | H52 | 89.1° | 60.1° |
| O11 | C32 | H53 | H54 | 119.4° | 120.0° |
| O11 | C32 | C33 | H55 | 174.1° | 175.0° |
| O11 | C32 | C33 | H56 | 65.5° | 55.0° |
| O12 | C34 | C35 | H57 | 119.9° | 120.0° |
| O12 | C34 | C35 | H58 | 119.9° | 120.1° |
| O12 | C34 | C35 | O13 | 93.8° | 65.0° |
| C34 | O12 | C33 | H55 | 67.9° | 60.1° |
| C34 | O12 | C33 | H56 | 52.6° | 60.0° |
| O12 | C34 | H57 | H58 | 120.4° | 120.1° |
| O12 | C34 | C35 | H59 | 25.8° | 175.1° |
| O12 | C34 | C35 | H60 | 146.7° | 55.0° |
| C43 | C44 | C45 | H70 | 180.0° | 179.9° |
| C44 | C43 | C42 | H69 | 180.0° | 180.0° |
| C43 | C44 | C45 | C41 | 0.2° | 0.0° |
| C44 | C43 | C42 | N12 | 0.3° | 0.0° |
| C44 | C43 | C42 | H68 | 179.7° | 180.0° |
| C43 | C44 | C45 | H71 | 179.8° | 180.0° |
| C45 | C44 | C43 | C42 | 0.4° | 0.0° |
| C44 | C45 | C41 | H71 | 180.0° | 180.0° |
| C44 | C45 | C41 | N12 | 0.6° | 0.0° |
| C44 | C45 | C41 | N11 | 178.5° | 180.0° |
| C45 | C44 | C43 | H69 | 179.5° | 179.9° |
| C34 | C35 | O13 | H59 | 119.6° | 120.1° |
| C34 | C35 | O13 | H60 | 119.6° | 120.0° |
| C34 | C35 | O13 | C36 | 86.5° | 180.0° |
| C35 | C34 | H57 | H58 | 120.4° | 119.9° |
| C34 | C35 | H59 | H60 | 121.3° | 120.0° |
| C43 | C42 | N12 | H68 | 180.0° | 180.0° |
| C43 | C42 | N12 | C41 | 1.3° | 0.0° |
| C42 | C43 | C44 | H70 | 179.5° | 180.0° |
| O11 | C31 | C30 | H51 | 120.2° | 120.0° |
| O11 | C31 | C30 | H52 | 120.1° | 120.0° |
| O11 | C31 | C30 | N09 | 52.2° | 180.0° |
| O11 | C31 | C30 | H49 | 68.5° | 60.0° |
| O11 | C31 | C30 | H50 | 172.9° | 60.0° |
| O11 | C31 | H51 | H52 | 119.6° | 120.0° |
| C31 | O11 | C32 | H53 | 89.4° | 60.0° |
| C31 | O11 | C32 | H54 | 30.2° | 60.0° |
| C45 | C41 | N12 | C42 | 1.5° | 0.0° |
| C45 | C41 | N12 | N11 | 177.8° | 180.0° |
| C45 | C41 | N11 | C39 | 32.0° | 5.1° |
| C45 | C41 | N11 | C40 | 151.7° | 175.0° |
| C41 | C45 | C44 | H70 | 179.7° | 180.0° |
| C31 | C30 | N09 | H49 | 120.7° | 120.0° |
| C31 | C30 | N09 | H50 | 120.7° | 120.0° |
| C31 | C30 | N09 | N08 | 44.8° | 55.0° |
| C31 | C30 | N09 | C29 | 135.9° | 125.3° |
| C31 | C30 | H49 | H50 | 117.7° | 120.0° |
| C30 | C31 | H51 | H52 | 119.5° | 120.0° |
| C35 | O13 | C36 | C37 | 126.4° | 180.0° |
| O13 | C35 | C34 | H57 | 146.4° | 55.0° |
| O13 | C35 | C34 | H58 | 26.1° | 175.0° |
| O13 | C35 | H59 | H60 | 121.3° | 119.9° |
| C35 | O13 | C36 | H61 | 6.3° | 60.0° |
| C35 | O13 | C36 | H62 | 113.5° | 60.0° |
| C42 | N12 | C41 | N11 | 179.3° | 180.0° |
| N12 | C42 | C43 | H69 | 179.7° | 180.0° |
| N12 | C41 | N11 | C39 | 145.7° | 174.9° |
| N12 | C41 | N11 | C40 | 30.6° | 5.0° |
| C41 | N12 | C42 | H68 | 178.7° | 180.0° |
| N12 | C41 | C45 | H71 | 179.3° | 180.0° |
| C41 | N11 | C39 | C40 | 176.6° | 179.9° |
| C41 | N11 | C39 | C38 | 112.9° | 90.1° |
| C41 | N11 | C40 | C46 | 36.0° | 175.0° |
| C41 | N11 | C40 | N13 | 145.9° | 4.8° |
| C41 | N11 | C39 | H66 | 127.8° | 150.0° |
| C41 | N11 | C39 | H67 | 6.4° | 30.0° |
| N11 | C41 | C45 | H71 | 1.5° | 0.0° |
| O13 | C36 | C37 | H61 | 120.1° | 120.0° |
| O13 | C36 | C37 | H62 | 120.1° | 119.9° |
| O13 | C36 | C37 | N10 | 126.9° | 65.1° |
| C36 | O13 | C35 | H59 | 33.1° | 60.0° |
| C36 | O13 | C35 | H60 | 153.9° | 60.0° |
| O13 | C36 | H61 | H62 | 119.7° | 120.0° |
| O13 | C36 | C37 | H63 | 6.3° | 175.0° |
| O13 | C36 | C37 | H64 | 112.5° | 55.0° |
| C30 | N09 | N08 | C29 | 179.4° | 179.7° |
| C30 | N09 | N08 | N07 | 179.4° | 180.0° |
| C30 | N09 | C29 | C28 | 179.8° | 179.8° |
| C30 | N09 | C29 | H48 | 0.2° | 0.4° |
| N09 | C30 | H49 | H50 | 117.7° | 120.0° |
| N09 | C30 | C31 | H51 | 172.4° | 60.0° |
| N09 | C30 | C31 | H52 | 67.9° | 60.0° |
| C36 | C37 | N10 | H63 | 120.6° | 119.9° |
| C36 | C37 | N10 | H64 | 120.6° | 120.0° |
| C36 | C37 | N10 | C38 | 152.2° | 180.0° |
| C37 | C36 | H61 | H62 | 119.7° | 120.0° |
| C36 | C37 | H63 | H64 | 118.2° | 120.0° |
| C36 | C37 | N10 | H65 | 27.8° | 0.1° |
| C37 | N10 | C38 | C39 | 4.3° | 180.0° |
| C37 | N10 | C38 | H65 | 180.0° | 179.9° |
| C37 | N10 | C38 | O14 | 178.7° | 0.1° |
| N10 | C37 | C36 | H61 | 113.0° | 55.0° |
| N10 | C37 | C36 | H62 | 6.8° | 175.0° |
| N10 | C37 | H63 | H64 | 118.2° | 120.0° |
| N11 | C39 | C38 | H66 | 119.3° | 119.9° |
| N11 | C39 | C38 | H67 | 119.3° | 120.0° |
| N11 | C39 | C38 | N10 | 79.6° | 180.0° |
| N11 | C39 | C38 | O14 | 97.3° | 0.0° |
| C39 | N11 | C40 | C46 | 140.4° | 4.9° |
| C39 | N11 | C40 | N13 | 37.7° | 175.3° |
| N11 | C39 | H66 | H67 | 122.0° | 120.1° |
| C38 | C39 | N11 | C40 | 63.7° | 90.0° |
| C39 | C38 | N10 | O14 | 177.0° | 179.9° |
| C39 | C38 | N10 | H65 | 175.7° | 0.1° |
| C38 | C39 | H66 | H67 | 122.0° | 120.0° |
| N11 | C40 | C46 | N13 | 178.1° | 179.7° |
| N11 | C40 | C46 | C47 | 179.8° | 180.0° |
| N11 | C40 | N13 | C49 | 179.8° | 179.7° |
| C40 | N11 | C39 | H66 | 55.6° | 29.9° |
| C40 | N11 | C39 | H67 | 177.0° | 150.0° |
| N11 | C40 | C46 | H72 | 0.1° | 0.0° |
| N08 | N09 | C29 | C28 | 0.7° | 0.5° |
| N09 | N08 | N07 | C28 | 0.9° | 0.0° |
| N08 | N09 | C29 | H48 | 179.3° | 179.9° |
| N08 | N09 | C30 | H49 | 165.5° | 65.0° |
| N08 | N09 | C30 | H50 | 75.9° | 175.0° |
| C29 | N09 | N08 | N07 | 0.1° | 0.3° |
| N09 | C29 | C28 | H48 | 180.0° | 179.4° |
| N09 | C29 | C28 | N07 | 1.2° | 0.5° |
| N09 | C29 | C28 | C27 | 178.5° | 179.9° |
| C29 | N09 | C30 | H49 | 15.2° | 114.7° |
| C29 | N09 | C30 | H50 | 103.4° | 5.4° |
| N08 | N07 | C28 | C29 | 1.3° | 0.3° |
| N08 | N07 | C28 | C27 | 178.3° | 180.0° |
| C38 | N10 | C37 | H63 | 31.7° | 60.1° |
| C38 | N10 | C37 | H64 | 87.2° | 60.0° |
| N10 | C38 | C39 | H66 | 161.1° | 60.1° |
| N10 | C38 | C39 | H67 | 39.7° | 59.9° |
| O14 | C38 | N10 | H65 | 1.3° | 180.0° |
| O14 | C38 | C39 | H66 | 22.0° | 120.0° |
| O14 | C38 | C39 | H67 | 143.3° | 120.0° |
| C29 | C28 | N07 | C27 | 177.1° | 179.6° |
| C29 | C28 | C27 | O01 | 138.2° | 0.3° |
| C29 | C28 | C27 | H46 | 18.0° | 119.7° |
| C29 | C28 | C27 | H47 | 101.7° | 120.3° |
| O06 | C08 | N02 | C07 | 173.8° | 180.0° |
| O06 | C08 | N02 | C09 | 177.0° | 0.0° |
| O06 | C08 | C07 | C06 | 85.1° | 0.0° |
| O06 | C08 | C07 | H27 | 151.6° | 119.9° |
| O06 | C08 | N02 | H28 | 3.0° | 180.0° |
| O06 | C08 | C07 | H77 | 38.2° | 120.0° |
| C40 | C46 | C47 | H72 | 180.0° | 180.0° |
| C46 | C40 | N13 | C49 | 2.0° | 0.6° |
| C40 | C46 | C47 | C48 | 1.3° | 0.0° |
| C40 | C46 | C47 | H73 | 178.7° | 180.0° |
| N13 | C40 | C46 | C47 | 2.1° | 0.3° |
| C40 | N13 | C49 | C48 | 1.1° | 0.6° |
| N13 | C40 | C46 | H72 | 178.0° | 179.7° |
| C40 | N13 | C49 | H75 | 178.9° | 179.7° |
| N07 | C28 | C27 | O01 | 45.2° | 179.9° |
| N07 | C28 | C27 | H46 | 165.4° | 59.9° |
| N07 | C28 | C27 | H47 | 74.9° | 60.1° |
| N07 | C28 | C29 | H48 | 178.7° | 179.9° |
| C03 | C02 | C01 | H20 | 120.9° | 119.9° |
| C03 | C02 | C01 | H21 | 120.9° | 120.0° |
| C02 | C03 | C04 | H22 | 120.7° | 120.0° |
| C02 | C03 | C04 | H23 | 120.6° | 120.0° |
| C02 | C03 | C04 | N01 | 85.9° | 180.0° |
| C03 | C02 | C01 | C24 | 104.5° | 180.0° |
| C03 | C02 | C01 | H18 | 16.1° | 60.0° |
| C03 | C02 | C01 | H19 | 134.9° | 59.9° |
| C03 | C02 | H20 | H21 | 117.1° | 120.0° |
| C02 | C03 | H22 | H23 | 118.0° | 120.0° |
| C02 | C03 | C04 | H24 | 35.5° | 60.0° |
| C02 | C03 | C04 | H25 | 152.8° | 60.0° |
| C01 | C02 | C03 | C04 | 93.5° | 180.0° |
| C02 | C01 | C24 | H18 | 120.6° | 120.0° |
| C02 | C01 | C24 | H19 | 120.6° | 120.0° |
| C02 | C01 | C24 | N06 | 167.1° | 180.0° |
| C02 | C01 | C24 | H13 | 73.1° | 59.9° |
| C02 | C01 | C24 | H14 | 47.4° | 60.0° |
| C02 | C01 | H18 | H19 | 118.0° | 120.0° |
| C01 | C02 | H20 | H21 | 117.1° | 120.0° |
| C01 | C02 | C03 | H22 | 145.8° | 60.0° |
| C01 | C02 | C03 | H23 | 27.1° | 60.0° |
| C03 | C04 | N01 | H24 | 121.3° | 120.0° |
| C03 | C04 | N01 | H25 | 121.3° | 120.0° |
| C03 | C04 | N01 | C05 | 169.1° | 75.1° |
| C03 | C04 | N01 | O08 | 2.6° | 105.0° |
| C04 | C03 | C02 | H20 | 145.6° | 60.0° |
| C04 | C03 | C02 | H21 | 27.4° | 60.0° |
| C04 | C03 | H22 | H23 | 118.0° | 120.0° |
| C03 | C04 | H24 | H25 | 115.8° | 120.0° |
| C08 | N02 | C09 | H28 | 180.0° | 179.9° |
| N02 | C08 | C07 | C06 | 101.8° | 180.0° |
| C08 | N02 | C09 | C10 | 114.4° | 180.0° |
| N02 | C08 | C07 | H27 | 21.5° | 60.0° |
| C08 | N02 | C09 | H29 | 127.0° | 60.0° |
| C08 | N02 | C09 | H30 | 4.3° | 60.0° |
| N02 | C08 | C07 | H77 | 134.9° | 60.0° |
| C07 | C08 | N02 | C09 | 9.2° | 180.0° |
| C08 | C07 | C06 | H27 | 123.3° | 120.0° |
| C08 | C07 | C06 | H77 | 123.3° | 120.0° |
| C08 | C07 | C06 | C05 | 12.9° | 180.0° |
| C08 | C07 | C06 | H26 | 108.7° | 60.0° |
| C08 | C07 | H27 | H77 | 108.2° | 120.0° |
| C07 | C08 | N02 | H28 | 170.8° | 0.0° |
| C08 | C07 | C06 | H76 | 134.6° | 60.0° |
| C28 | C27 | O01 | H46 | 120.1° | 120.0° |
| C28 | C27 | O01 | H47 | 120.2° | 120.0° |
| C28 | C27 | O01 | C25 | 124.1° | 179.9° |
| C28 | C27 | H46 | H47 | 119.6° | 120.0° |
| C27 | C28 | C29 | H48 | 1.5° | 0.4° |
| C46 | C47 | C48 | C49 | 0.4° | 0.0° |
| C46 | C47 | C48 | H73 | 180.0° | 180.0° |
| C46 | C47 | C48 | H74 | 179.6° | 180.0° |
| N13 | C49 | C48 | H75 | 180.0° | 179.7° |
| N13 | C49 | C48 | C47 | 0.2° | 0.3° |
| N13 | C49 | C48 | H74 | 179.8° | 179.7° |
| N02 | C09 | C10 | H29 | 118.7° | 120.0° |
| N02 | C09 | C10 | H30 | 118.7° | 120.0° |
| N02 | C09 | C10 | C11 | 135.4° | 180.0° |
| N02 | C09 | C10 | H1 | 15.5° | 60.0° |
| N02 | C09 | C10 | H2 | 104.7° | 60.0° |
| N02 | C09 | H29 | H30 | 123.8° | 120.1° |
| C07 | C06 | C05 | H26 | 121.7° | 120.0° |
| C07 | C06 | C05 | H76 | 121.7° | 120.0° |
| C07 | C06 | C05 | N01 | 54.4° | 180.0° |
| C07 | C06 | C05 | O03 | 121.0° | 0.0° |
| C07 | C06 | H26 | H76 | 114.5° | 120.0° |
| C06 | C07 | H27 | H77 | 108.1° | 120.0° |
| C04 | N01 | C05 | C06 | 10.7° | 180.0° |
| C04 | N01 | C05 | O08 | 172.2° | 179.9° |
| C04 | N01 | C05 | O03 | 173.9° | 0.1° |
| N01 | C04 | C03 | H22 | 153.5° | 60.0° |
| N01 | C04 | C03 | H23 | 34.8° | 60.1° |
| N01 | C04 | H24 | H25 | 115.8° | 120.0° |
| C04 | N01 | O08 | H43 | 35.8° | 180.0° |
| C01 | C24 | N06 | H13 | 119.7° | 120.0° |
| C01 | C24 | N06 | H14 | 119.7° | 119.9° |
| C01 | C24 | N06 | C25 | 79.8° | 180.0° |
| C01 | C24 | H13 | H14 | 120.8° | 119.9° |
| C24 | C01 | H18 | H19 | 118.1° | 120.0° |
| C24 | C01 | C02 | H20 | 134.6° | 60.1° |
| C24 | C01 | C02 | H21 | 16.4° | 60.0° |
| C01 | C24 | N06 | H42 | 100.1° | 0.1° |
| C09 | C10 | C11 | H1 | 119.9° | 120.0° |
| C09 | C10 | C11 | H2 | 119.9° | 120.0° |
| C09 | C10 | C11 | C12 | 102.9° | 180.0° |
| C09 | C10 | H1 | H2 | 120.3° | 120.0° |
| C10 | C09 | N02 | H28 | 65.6° | 0.0° |
| C10 | C09 | H29 | H30 | 123.8° | 120.0° |
| C09 | C10 | C11 | H31 | 136.0° | 60.0° |
| C09 | C10 | C11 | H32 | 18.2° | 60.0° |
| C27 | O01 | C25 | N06 | 131.2° | 180.0° |
| C27 | O01 | C25 | O02 | 49.9° | 0.1° |
| O01 | C27 | H46 | H47 | 119.6° | 120.0° |
| C49 | C48 | C47 | H74 | 180.0° | 180.0° |
| C49 | C48 | C47 | H73 | 179.6° | 180.0° |
| C24 | N06 | C25 | O01 | 1.5° | 180.0° |
| C24 | N06 | C25 | H42 | 180.0° | 179.9° |
| C24 | N06 | C25 | O02 | 179.6° | 0.1° |
| N06 | C24 | H13 | H14 | 120.8° | 120.1° |
| N06 | C24 | C01 | H18 | 46.5° | 60.0° |
| N06 | C24 | C01 | H19 | 72.3° | 60.0° |
| O01 | C25 | N06 | O02 | 179.0° | 179.9° |
| O01 | C25 | N06 | H42 | 178.5° | 0.1° |
| C25 | O01 | C27 | H46 | 115.8° | 60.0° |
| C25 | O01 | C27 | H47 | 3.9° | 60.0° |
| C48 | C47 | C46 | H72 | 178.7° | 180.0° |
| C47 | C48 | C49 | H75 | 179.8° | 179.9° |
| C06 | C05 | N01 | O03 | 175.4° | 179.9° |
| C06 | C05 | N01 | O08 | 177.2° | 0.1° |
| C05 | C06 | H26 | H76 | 114.5° | 120.1° |
| C05 | C06 | C07 | H27 | 136.2° | 60.1° |
| C05 | C06 | C07 | H77 | 110.3° | 60.0° |
| C05 | N01 | C04 | H24 | 69.5° | 45.0° |
| C05 | N01 | C04 | H25 | 47.8° | 165.0° |
| N01 | C05 | C06 | H26 | 176.1° | 60.1° |
| C05 | N01 | O08 | H43 | 151.4° | 0.1° |
| N01 | C05 | C06 | H76 | 67.3° | 60.0° |
| O08 | N01 | C05 | O03 | 1.8° | 180.0° |
| O08 | N01 | C04 | H24 | 118.8° | 135.0° |
| O08 | N01 | C04 | H25 | 123.9° | 15.0° |
| C10 | C11 | C12 | H31 | 121.1° | 120.0° |
| C10 | C11 | C12 | H32 | 121.1° | 120.0° |
| C10 | C11 | C12 | C13 | 68.1° | 180.0° |
| C11 | C10 | H1 | H2 | 120.3° | 120.1° |
| C11 | C10 | C09 | H29 | 105.9° | 60.0° |
| C11 | C10 | C09 | H30 | 16.7° | 60.0° |
| C10 | C11 | H31 | H32 | 116.4° | 120.0° |
| C10 | C11 | C12 | H33 | 171.3° | 60.0° |
| C10 | C11 | C12 | H34 | 52.6° | 60.0° |
| O03 | C05 | C06 | H26 | 0.7° | 120.0° |
| O03 | C05 | C06 | H76 | 117.3° | 119.9° |
| C25 | N06 | C24 | H13 | 39.9° | 60.0° |
| C25 | N06 | C24 | H14 | 160.5° | 60.1° |
| O02 | C25 | N06 | H42 | 0.5° | 180.0° |
| O09 | N03 | C14 | O07 | 1.9° | 180.0° |
| O09 | N03 | C14 | C13 | 176.4° | 180.0° |
| O09 | N03 | C14 | C15 | 177.9° | 0.0° |
| O09 | N03 | C13 | C12 | 16.3° | 105.0° |
| O09 | N03 | C13 | H3 | 104.1° | 135.0° |
| O09 | N03 | C13 | H4 | 136.8° | 15.1° |
| C11 | C12 | C13 | N03 | 101.7° | 180.0° |
| C11 | C12 | C13 | H33 | 120.6° | 120.0° |
| C11 | C12 | C13 | H34 | 120.6° | 120.0° |
| C12 | C11 | C10 | H1 | 17.0° | 60.0° |
| C12 | C11 | C10 | H2 | 137.2° | 60.0° |
| C11 | C12 | C13 | H3 | 137.9° | 60.0° |
| C11 | C12 | C13 | H4 | 18.7° | 60.0° |
| C12 | C11 | H31 | H32 | 116.4° | 120.0° |
| C11 | C12 | H33 | H34 | 118.1° | 120.0° |
| O07 | C14 | N03 | C15 | 176.0° | 179.9° |
| O07 | C14 | N03 | C13 | 178.3° | 0.1° |
| O07 | C14 | C15 | C16 | 106.9° | 0.1° |
| O07 | C14 | C15 | H5 | 13.2° | 120.0° |
| O07 | C14 | C15 | H6 | 133.0° | 120.0° |
| O05 | C23 | C26 | N05 | 178.2° | 179.9° |
| O05 | C23 | N05 | O10 | 2.6° | 174.7° |
| O05 | C23 | N05 | C22 | 177.7° | 5.3° |
| O05 | C23 | C26 | H15 | 0.0° | 175.1° |
| O05 | C23 | C26 | H16 | 120.0° | 64.9° |
| O05 | C23 | C26 | H17 | 120.0° | 55.1° |
| C14 | N03 | C13 | C12 | 159.7° | 75.0° |
| N03 | C14 | C15 | C16 | 69.1° | 180.0° |
| C14 | N03 | C13 | H3 | 79.9° | 45.1° |
| C14 | N03 | C13 | H4 | 39.3° | 165.0° |
| N03 | C14 | C15 | H5 | 170.8° | 59.9° |
| N03 | C14 | C15 | H6 | 51.0° | 60.1° |
| C14 | N03 | O09 | H44 | 0.9° | 180.0° |
| C13 | N03 | C14 | C15 | 5.7° | 180.0° |
| N03 | C13 | C12 | H3 | 120.4° | 120.0° |
| N03 | C13 | C12 | H4 | 120.4° | 120.0° |
| N03 | C13 | H3 | H4 | 118.7° | 119.9° |
| N03 | C13 | C12 | H33 | 137.7° | 60.0° |
| N03 | C13 | C12 | H34 | 18.9° | 60.0° |
| C13 | N03 | O09 | H44 | 177.3° | 0.0° |
| C14 | C15 | C16 | H5 | 120.1° | 120.1° |
| C14 | C15 | C16 | H6 | 120.1° | 119.9° |
| C14 | C15 | C16 | C17 | 105.2° | 180.0° |
| C14 | C15 | H5 | H6 | 119.7° | 120.0° |
| C14 | C15 | C16 | H35 | 133.3° | 59.9° |
| C14 | C15 | C16 | H36 | 16.2° | 60.1° |
| C12 | C13 | H3 | H4 | 118.7° | 120.0° |
| C13 | C12 | C11 | H31 | 53.1° | 60.0° |
| C13 | C12 | C11 | H32 | 170.8° | 60.0° |
| C13 | C12 | H33 | H34 | 118.1° | 120.1° |
| C26 | C23 | N05 | O10 | 175.4° | 5.4° |
| C26 | C23 | N05 | C22 | 0.3° | 174.6° |
| C23 | C26 | H15 | H16 | 120.0° | 120.0° |
| C23 | C26 | H15 | H17 | 120.0° | 120.0° |
| C23 | C26 | H16 | H17 | 120.0° | 120.0° |
| C23 | N05 | O10 | C22 | 175.5° | 180.0° |
| C23 | N05 | C22 | C21 | 92.8° | 75.0° |
| C23 | N05 | C22 | H11 | 145.5° | 44.9° |
| C23 | N05 | C22 | H12 | 28.8° | 165.0° |
| N05 | C23 | C26 | H15 | 178.1° | 5.0° |
| N05 | C23 | C26 | H16 | 61.8° | 115.0° |
| N05 | C23 | C26 | H17 | 58.1° | 125.0° |
| C23 | N05 | O10 | H45 | 96.3° | 5.2° |
| O10 | N05 | C22 | C21 | 91.8° | 105.0° |
| O10 | N05 | C22 | H11 | 29.9° | 135.0° |
| O10 | N05 | C22 | H12 | 146.6° | 15.0° |
| C15 | C16 | C17 | H35 | 121.5° | 120.1° |
| C15 | C16 | C17 | H36 | 121.5° | 119.9° |
| C15 | C16 | C17 | O04 | 55.8° | 0.1° |
| C15 | C16 | C17 | N04 | 124.6° | 180.0° |
| C16 | C15 | H5 | H6 | 119.7° | 120.0° |
| C15 | C16 | H35 | H36 | 115.2° | 120.0° |
| N05 | C22 | C21 | H11 | 121.6° | 119.9° |
| N05 | C22 | C21 | H12 | 121.6° | 120.0° |
| N05 | C22 | C21 | C20 | 57.5° | 180.0° |
| N05 | C22 | C21 | H9 | 63.8° | 60.0° |
| N05 | C22 | C21 | H10 | 178.9° | 60.0° |
| N05 | C22 | H11 | H12 | 114.8° | 120.0° |
| C22 | N05 | O10 | H45 | 79.2° | 174.8° |
| C16 | C17 | O04 | N04 | 179.7° | 180.0° |
| C16 | C17 | N04 | C18 | 1.0° | 180.0° |
| C17 | C16 | C15 | H5 | 14.8° | 59.9° |
| C17 | C16 | C15 | H6 | 134.6° | 60.1° |
| C17 | C16 | H35 | H36 | 115.2° | 120.0° |
| C16 | C17 | N04 | H37 | 179.1° | 0.0° |
| C22 | C21 | C20 | C19 | 89.9° | 180.0° |
| C22 | C21 | C20 | H9 | 121.4° | 120.0° |
| C22 | C21 | C20 | H10 | 121.4° | 120.0° |
| C22 | C21 | C20 | H7 | 31.6° | 59.9° |
| C22 | C21 | C20 | H8 | 148.6° | 60.0° |
| C22 | C21 | H9 | H10 | 115.6° | 120.1° |
| C21 | C22 | H11 | H12 | 114.8° | 120.1° |
| O04 | C17 | N04 | C18 | 179.4° | 0.0° |
| O04 | C17 | C16 | H35 | 65.7° | 120.0° |
| O04 | C17 | C16 | H36 | 177.2° | 120.0° |
| O04 | C17 | N04 | H37 | 0.6° | 180.0° |
| C17 | N04 | C18 | H37 | 180.0° | 180.0° |
| C17 | N04 | C18 | C19 | 147.2° | 180.0° |
| N04 | C17 | C16 | H35 | 113.9° | 60.0° |
| N04 | C17 | C16 | H36 | 3.1° | 60.0° |
| C17 | N04 | C18 | H38 | 92.5° | 60.0° |
| C17 | N04 | C18 | H39 | 26.8° | 60.0° |
| N04 | C18 | C19 | H38 | 120.3° | 120.0° |
| N04 | C18 | C19 | H39 | 120.3° | 120.0° |
| N04 | C18 | C19 | C20 | 167.9° | 180.0° |
| N04 | C18 | H38 | H39 | 119.1° | 120.0° |
| N04 | C18 | C19 | H40 | 72.4° | 60.0° |
| N04 | C18 | C19 | H41 | 48.3° | 60.0° |
| C18 | C19 | C20 | H40 | 119.7° | 120.0° |
| C18 | C19 | C20 | H41 | 119.6° | 120.0° |
| C18 | C19 | C20 | C21 | 30.2° | 180.0° |
| C18 | C19 | C20 | H7 | 151.7° | 60.0° |
| C18 | C19 | C20 | H8 | 91.3° | 59.9° |
| C19 | C18 | N04 | H37 | 32.8° | 0.0° |
| C19 | C18 | H38 | H39 | 119.1° | 120.0° |
| C18 | C19 | H40 | H41 | 121.0° | 119.9° |
| C19 | C20 | C21 | H7 | 121.5° | 120.0° |
| C19 | C20 | C21 | H8 | 121.5° | 120.0° |
| C19 | C20 | H7 | H8 | 115.1° | 120.0° |
| C19 | C20 | C21 | H9 | 31.4° | 60.0° |
| C19 | C20 | C21 | H10 | 148.7° | 60.0° |
| C20 | C19 | C18 | H38 | 47.6° | 60.0° |
| C20 | C19 | C18 | H39 | 71.7° | 60.0° |
| C20 | C19 | H40 | H41 | 121.0° | 120.1° |
| C21 | C20 | H7 | H8 | 115.1° | 120.0° |
| C20 | C21 | H9 | H10 | 115.6° | 120.0° |
| C20 | C21 | C22 | H11 | 179.2° | 60.1° |
| C20 | C21 | C22 | H12 | 64.1° | 60.0° |
| C21 | C20 | C19 | H40 | 89.4° | 60.0° |
| C21 | C20 | C19 | H41 | 149.9° | 60.0° |
| H1 | C10 | C09 | H29 | 134.2° | 60.0° |
| H1 | C10 | C09 | H30 | 103.2° | 180.0° |
| H1 | C10 | C11 | H31 | 104.1° | 180.0° |
| H1 | C10 | C11 | H32 | 138.2° | 59.9° |
| H2 | C10 | C09 | H29 | 14.0° | 180.0° |
| H2 | C10 | C09 | H30 | 136.6° | 60.0° |
| H2 | C10 | C11 | H31 | 16.1° | 59.9° |
| H2 | C10 | C11 | H32 | 101.7° | 180.0° |
| H3 | C13 | C12 | H33 | 17.3° | 60.0° |
| H3 | C13 | C12 | H34 | 101.5° | 180.0° |
| H4 | C13 | C12 | H33 | 101.9° | 180.0° |
| H4 | C13 | C12 | H34 | 139.4° | 60.0° |
| H5 | C15 | C16 | H35 | 106.6° | 180.0° |
| H5 | C15 | C16 | H36 | 136.3° | 60.0° |
| H6 | C15 | C16 | H35 | 13.2° | 60.0° |
| H6 | C15 | C16 | H36 | 103.9° | 180.0° |
| H7 | C20 | C21 | H9 | 152.9° | 60.0° |
| H7 | C20 | C21 | H10 | 89.8° | 180.0° |
| H7 | C20 | C19 | H40 | 32.1° | 179.9° |
| H7 | C20 | C19 | H41 | 88.6° | 60.0° |
| H8 | C20 | C21 | H9 | 90.1° | 180.0° |
| H8 | C20 | C21 | H10 | 27.2° | 60.0° |
| H8 | C20 | C19 | H40 | 149.0° | 60.0° |
| H8 | C20 | C19 | H41 | 28.4° | 179.9° |
| H9 | C21 | C22 | H11 | 57.8° | 180.0° |
| H9 | C21 | C22 | H12 | 174.5° | 59.9° |
| H10 | C21 | C22 | H11 | 59.5° | 59.9° |
| H10 | C21 | C22 | H12 | 57.2° | 180.0° |
| H13 | C24 | C01 | H18 | 166.2° | 60.0° |
| H13 | C24 | C01 | H19 | 47.5° | 180.0° |
| H13 | C24 | N06 | H42 | 140.1° | 119.9° |
| H14 | C24 | C01 | H18 | 73.2° | 180.0° |
| H14 | C24 | C01 | H19 | 168.0° | 60.0° |
| H14 | C24 | N06 | H42 | 19.6° | 120.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
| H18 | C01 | C02 | H20 | 104.8° | 180.0° |
| H18 | C01 | C02 | H21 | 137.0° | 60.0° |
| H19 | C01 | C02 | H20 | 14.0° | 60.0° |
| H19 | C01 | C02 | H21 | 104.2° | 179.9° |
| H20 | C02 | C03 | H22 | 24.9° | 180.0° |
| H20 | C02 | C03 | H23 | 93.8° | 60.0° |
| H21 | C02 | C03 | H22 | 93.2° | 60.0° |
| H21 | C02 | C03 | H23 | 148.0° | NaN° |
| H22 | C03 | C04 | H24 | 85.2° | 180.0° |
| H22 | C03 | C04 | H25 | 32.2° | 60.0° |
| H23 | C03 | C04 | H24 | 156.1° | 59.9° |
| H23 | C03 | C04 | H25 | 86.5° | 180.0° |
| H26 | C06 | C07 | H27 | 14.6° | 179.9° |
| H26 | C06 | C07 | H77 | 128.0° | 60.0° |
| H27 | C07 | C06 | H76 | 102.1° | 60.0° |
| H28 | N02 | C09 | H29 | 53.1° | 119.9° |
| H28 | N02 | C09 | H30 | 175.7° | 120.0° |
| H31 | C11 | C12 | H33 | 67.5° | 60.0° |
| H31 | C11 | C12 | H34 | 173.7° | 180.0° |
| H32 | C11 | C12 | H33 | 50.2° | 180.0° |
| H32 | C11 | C12 | H34 | 68.6° | 60.0° |
| H37 | N04 | C18 | H38 | 87.5° | 120.0° |
| H37 | N04 | C18 | H39 | 153.1° | 120.0° |
| H38 | C18 | C19 | H40 | 167.3° | 60.0° |
| H38 | C18 | C19 | H41 | 72.0° | 180.0° |
| H39 | C18 | C19 | H40 | 47.9° | 180.0° |
| H39 | C18 | C19 | H41 | 168.6° | 60.0° |
| H49 | C30 | C31 | H51 | 51.6° | 180.0° |
| H49 | C30 | C31 | H52 | 171.3° | 60.0° |
| H50 | C30 | C31 | H51 | 66.9° | 60.0° |
| H50 | C30 | C31 | H52 | 52.8° | 180.0° |
| H53 | C32 | C33 | H55 | 65.7° | 65.0° |
| H53 | C32 | C33 | H56 | 54.7° | 175.0° |
| H54 | C32 | C33 | H55 | 53.9° | 55.0° |
| H54 | C32 | C33 | H56 | 174.3° | 65.0° |
| H57 | C34 | C35 | H59 | 94.1° | 64.9° |
| H57 | C34 | C35 | H60 | 26.8° | 175.0° |
| H58 | C34 | C35 | H59 | 145.6° | 55.0° |
| H58 | C34 | C35 | H60 | 93.5° | 65.1° |
| H61 | C36 | C37 | H63 | 126.4° | 65.0° |
| H61 | C36 | C37 | H64 | 7.6° | 175.0° |
| H62 | C36 | C37 | H63 | 113.8° | 55.1° |
| H62 | C36 | C37 | H64 | 127.4° | 65.0° |
| H63 | C37 | N10 | H65 | 148.4° | 120.0° |
| H64 | C37 | N10 | H65 | 92.8° | 119.9° |
| H68 | C42 | C43 | H69 | 0.2° | 0.0° |
| H69 | C43 | C44 | H70 | 0.5° | 0.0° |
| H70 | C44 | C45 | H71 | 0.2° | 0.0° |
| H72 | C46 | C47 | H73 | 1.3° | 0.0° |
| H73 | C47 | C48 | H74 | 0.4° | 0.0° |
| H74 | C48 | C49 | H75 | 0.2° | 0.0° |
| H76 | C06 | C07 | H77 | 11.4° | 180.0° |
