A1AI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C48 | C47 | sing | 1.53Å | 1.54Å | |
| C47 | C46 | sing | 1.53Å | 1.54Å | |
| C46 | C45 | sing | 1.53Å | 1.54Å | |
| C45 | C44 | sing | 1.53Å | 1.54Å | |
| C44 | C43 | sing | 1.53Å | 1.54Å | |
| C43 | C42 | sing | 1.53Å | 1.54Å | |
| C42 | C41 | sing | 1.53Å | 1.54Å | |
| C41 | C40 | sing | 1.53Å | 1.54Å | |
| C40 | C39 | sing | 1.53Å | 1.54Å | |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | C36 | sing | 1.53Å | 1.54Å | |
| C36 | C35 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.53Å | 1.54Å | |
| N12 | C11 | sing | 1.47Å | 1.46Å | |
| C34 | C33 | sing | 1.51Å | 1.54Å | |
| O49 | C33 | doub | 1.21Å | 1.21Å | |
| O14 | C13 | sing | 1.43Å | 1.42Å | |
| C33 | N32 | sing | 1.35Å | 1.47Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.54Å | 1.52Å | |
| C10 | O09 | sing | 1.44Å | 1.42Å | |
| O65 | C62 | doub | 1.22Å | 1.20Å | |
| C13 | C15 | sing | 1.55Å | 1.51Å | |
| N32 | C31 | sing | 1.46Å | 1.47Å | |
| C23 | C22 | sing | 1.51Å | 1.54Å | |
| C23 | C56 | doub | 1.38Å | 1.40Å | Aromatic |
| C62 | C63 | sing | 1.42Å | 1.52Å | |
| C62 | N61 | sing | 1.35Å | 1.46Å | |
| C63 | C64 | doub | 1.35Å | 1.33Å | |
| O16 | C15 | sing | 1.43Å | 1.42Å | |
| C31 | C30 | sing | 1.51Å | 1.54Å | |
| C31 | C50 | sing | 1.53Å | 1.54Å | |
| C22 | N21 | sing | 1.47Å | 1.47Å | |
| C15 | C08 | sing | 1.54Å | 1.51Å | |
| C27 | C56 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| O09 | C08 | sing | 1.44Å | 1.42Å | |
| N29 | C30 | sing | 1.35Å | 1.47Å | |
| N29 | C28 | sing | 1.47Å | 1.47Å | |
| N21 | C17 | sing | 1.47Å | 1.46Å | |
| C30 | O55 | doub | 1.21Å | 1.21Å | |
| C64 | N59 | sing | 1.37Å | 1.46Å | |
| N61 | C60 | sing | 1.35Å | 1.46Å | |
| C50 | C51 | sing | 1.53Å | 1.54Å | |
| C08 | O07 | sing | 1.43Å | 1.42Å | |
| O07 | C06 | sing | 1.43Å | 1.40Å | |
| C17 | C06 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C51 | C52 | sing | 1.53Å | 1.54Å | |
| N59 | C60 | sing | 1.35Å | 1.46Å | |
| N59 | C58 | sing | 1.47Å | 1.46Å | |
| C60 | O66 | doub | 1.22Å | 1.20Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| C53 | N54 | sing | 1.47Å | 1.47Å | |
| C18 | O20 | doub | 1.21Å | 1.26Å | |
| C18 | O19 | sing | 1.34Å | 1.26Å | |
| O57 | C58 | sing | 1.44Å | 1.42Å | |
| O57 | C05 | sing | 1.44Å | 1.43Å | |
| C58 | C02 | sing | 1.55Å | 1.52Å | |
| C05 | C03 | sing | 1.54Å | 1.53Å | |
| C03 | C02 | sing | 1.55Å | 1.42Å | |
| C03 | O04 | sing | 1.43Å | 1.43Å | |
| C02 | O01 | sing | 1.43Å | 1.42Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| N12 | H2 | sing | 1.01Å | 1.00Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C02 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C34 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C38 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.09Å | 1.10Å | |
| C39 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C41 | H37 | sing | 1.09Å | 1.10Å | |
| C41 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C43 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H42 | sing | 1.09Å | 1.10Å | |
| C44 | H43 | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C46 | H48 | sing | 1.09Å | 1.10Å | |
| C47 | H49 | sing | 1.09Å | 1.10Å | |
| C47 | H50 | sing | 1.09Å | 1.10Å | |
| C48 | H51 | sing | 1.09Å | 1.10Å | |
| C48 | H52 | sing | 1.09Å | 1.10Å | |
| C48 | H53 | sing | 1.09Å | 1.10Å | |
| C50 | H54 | sing | 1.09Å | 1.10Å | |
| C50 | H55 | sing | 1.09Å | 1.10Å | |
| C51 | H56 | sing | 1.09Å | 1.10Å | |
| C51 | H57 | sing | 1.09Å | 1.10Å | |
| C52 | H58 | sing | 1.09Å | 1.10Å | |
| C52 | H59 | sing | 1.09Å | 1.10Å | |
| C53 | H60 | sing | 1.09Å | 1.10Å | |
| C53 | H61 | sing | 1.09Å | 1.10Å | |
| C56 | H62 | sing | 1.08Å | 1.08Å | |
| C58 | H63 | sing | 1.09Å | 1.10Å | |
| C63 | H64 | sing | 1.08Å | 1.08Å | |
| C64 | H65 | sing | 1.08Å | 1.08Å | |
| N21 | H66 | sing | 1.01Å | 1.00Å | |
| N29 | H68 | sing | 0.97Å | 1.00Å | |
| N32 | H69 | sing | 0.97Å | 1.00Å | |
| N54 | H70 | sing | 1.01Å | 1.00Å | |
| N54 | H71 | sing | 1.01Å | 1.00Å | |
| N61 | H73 | sing | 0.97Å | 1.00Å | |
| O01 | H74 | sing | 0.97Å | 0.95Å | |
| O04 | H75 | sing | 0.97Å | 0.95Å | |
| O14 | H76 | sing | 0.97Å | 0.95Å | |
| O16 | H77 | sing | 0.97Å | 0.95Å | |
| O19 | H78 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C48 | C47 | C46 | 109.6° | 109.5° |
| C48 | C47 | H49 | 109.4° | 109.5° |
| C48 | C47 | H50 | 109.4° | 109.5° |
| C47 | C48 | H51 | 109.5° | 109.5° |
| C47 | C48 | H52 | 109.5° | 109.5° |
| C47 | C48 | H53 | 109.5° | 109.5° |
| C47 | C46 | C45 | 110.2° | 109.5° |
| C47 | C46 | H47 | 109.3° | 109.5° |
| C47 | C46 | H48 | 109.3° | 109.5° |
| C46 | C47 | H49 | 109.4° | 109.5° |
| C46 | C47 | H50 | 109.4° | 109.5° |
| C46 | C45 | C44 | 109.2° | 109.5° |
| C46 | C45 | H45 | 109.5° | 109.4° |
| C46 | C45 | H46 | 109.5° | 109.4° |
| C45 | C46 | H47 | 109.3° | 109.5° |
| C45 | C46 | H48 | 109.3° | 109.4° |
| C45 | C44 | C43 | 109.8° | 109.5° |
| C45 | C44 | H43 | 109.4° | 109.5° |
| C45 | C44 | H44 | 109.4° | 109.5° |
| C44 | C45 | H45 | 109.5° | 109.5° |
| C44 | C45 | H46 | 109.6° | 109.5° |
| C44 | C43 | C42 | 109.4° | 109.5° |
| C44 | C43 | H41 | 109.5° | 109.5° |
| C44 | C43 | H42 | 109.5° | 109.5° |
| C43 | C44 | H43 | 109.4° | 109.4° |
| C43 | C44 | H44 | 109.4° | 109.5° |
| C43 | C42 | C41 | 109.2° | 109.5° |
| C43 | C42 | H39 | 109.6° | 109.4° |
| C43 | C42 | H40 | 109.5° | 109.5° |
| C42 | C43 | H41 | 109.5° | 109.4° |
| C42 | C43 | H42 | 109.5° | 109.5° |
| C42 | C41 | C40 | 109.7° | 109.4° |
| C42 | C41 | H37 | 109.4° | 109.5° |
| C42 | C41 | H38 | 109.4° | 109.5° |
| C41 | C42 | H39 | 109.5° | 109.5° |
| C41 | C42 | H40 | 109.5° | 109.5° |
| C41 | C40 | C39 | 109.3° | 109.5° |
| C41 | C40 | H35 | 109.5° | 109.5° |
| C41 | C40 | H36 | 109.5° | 109.5° |
| C40 | C41 | H37 | 109.4° | 109.5° |
| C40 | C41 | H38 | 109.4° | 109.5° |
| C40 | C39 | C38 | 109.5° | 109.4° |
| C40 | C39 | H33 | 109.5° | 109.4° |
| C40 | C39 | H34 | 109.4° | 109.4° |
| C39 | C40 | H35 | 109.5° | 109.5° |
| C39 | C40 | H36 | 109.5° | 109.4° |
| C39 | C38 | C37 | 109.4° | 109.4° |
| C39 | C38 | H31 | 109.5° | 109.5° |
| C39 | C38 | H32 | 109.5° | 109.5° |
| C38 | C39 | H33 | 109.5° | 109.5° |
| C38 | C39 | H34 | 109.5° | 109.5° |
| C38 | C37 | C36 | 108.9° | 109.5° |
| C38 | C37 | H29 | 109.6° | 109.5° |
| C38 | C37 | H30 | 109.6° | 109.5° |
| C37 | C38 | H31 | 109.5° | 109.4° |
| C37 | C38 | H32 | 109.5° | 109.5° |
| C37 | C36 | C35 | 110.4° | 109.5° |
| C37 | C36 | H27 | 109.2° | 109.4° |
| C37 | C36 | H28 | 109.3° | 109.5° |
| C36 | C37 | H29 | 109.6° | 109.4° |
| C36 | C37 | H30 | 109.6° | 109.5° |
| C36 | C35 | C34 | 107.9° | 109.4° |
| C36 | C35 | H25 | 109.9° | 109.5° |
| C36 | C35 | H26 | 109.9° | 109.5° |
| C35 | C36 | H27 | 109.2° | 109.5° |
| C35 | C36 | H28 | 109.2° | 109.5° |
| C35 | C34 | C33 | 110.7° | 109.5° |
| C35 | C34 | H23 | 109.2° | 109.5° |
| C35 | C34 | H24 | 109.2° | 109.5° |
| C34 | C35 | H25 | 109.9° | 109.5° |
| C34 | C35 | H26 | 109.8° | 109.5° |
| N12 | C11 | C10 | 109.4° | 109.5° |
| C11 | N12 | H2 | 109.5° | 111.0° |
| C11 | N12 | H3 | 109.5° | 111.0° |
| N12 | C11 | H19 | 109.5° | 109.5° |
| N12 | C11 | H20 | 109.5° | 109.5° |
| C34 | C33 | O49 | 120.3° | 119.9° |
| C34 | C33 | N32 | 119.2° | 120.0° |
| C33 | C34 | H23 | 109.2° | 109.5° |
| C33 | C34 | H24 | 109.2° | 109.4° |
| O49 | C33 | N32 | 120.4° | 120.0° |
| O14 | C13 | C10 | 109.9° | 110.5° |
| O14 | C13 | C15 | 110.2° | 110.5° |
| O14 | C13 | H5 | 112.5° | 110.6° |
| C13 | O14 | H76 | 109.5° | 113.9° |
| C33 | N32 | C31 | 120.0° | 120.0° |
| C33 | N32 | H69 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.0° | 120.0° |
| C25 | C24 | H10 | 120.0° | 120.0° |
| C24 | C25 | H21 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H11 | 120.0° | 120.0° |
| C26 | C25 | H21 | 120.0° | 120.0° |
| C11 | C10 | C13 | 111.2° | 110.4° |
| C11 | C10 | O09 | 110.9° | 110.4° |
| C11 | C10 | H1 | 109.7° | 110.4° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.4° |
| C24 | C23 | C22 | 120.0° | 120.0° |
| C24 | C23 | C56 | 120.0° | 119.9° |
| C23 | C24 | H10 | 120.0° | 120.0° |
| C26 | C27 | C56 | 120.0° | 120.0° |
| C26 | C27 | C28 | 119.5° | 120.0° |
| C27 | C26 | H11 | 120.0° | 120.0° |
| C13 | C10 | O09 | 103.5° | 104.8° |
| C10 | C13 | C15 | 101.9° | 104.0° |
| C13 | C10 | H1 | 110.0° | 110.4° |
| C10 | C13 | H5 | 110.9° | 110.5° |
| C10 | O09 | C08 | 110.4° | 105.3° |
| O09 | C10 | H1 | 111.4° | 110.4° |
| O65 | C62 | C63 | 120.3° | 120.3° |
| O65 | C62 | N61 | 120.3° | 120.3° |
| C13 | C15 | O16 | 108.7° | 110.5° |
| C13 | C15 | C08 | 97.5° | 104.1° |
| C15 | C13 | H5 | 111.0° | 110.5° |
| C13 | C15 | H6 | 112.8° | 110.5° |
| N32 | C31 | C30 | 110.1° | 109.5° |
| N32 | C31 | C50 | 109.6° | 109.5° |
| N32 | C31 | H22 | 109.9° | 109.5° |
| C31 | N32 | H69 | 120.0° | 120.0° |
| C22 | C23 | C56 | 120.0° | 120.0° |
| C23 | C22 | N21 | 109.5° | 109.4° |
| C23 | C22 | H8 | 109.5° | 109.4° |
| C23 | C22 | H9 | 109.5° | 109.4° |
| C23 | C56 | C27 | 120.0° | 120.1° |
| C23 | C56 | H62 | 120.0° | 120.0° |
| C63 | C62 | N61 | 119.4° | 119.4° |
| C62 | C63 | C64 | 119.1° | 119.1° |
| C62 | C63 | H64 | 120.4° | 120.5° |
| C62 | N61 | C60 | 120.2° | 120.2° |
| C62 | N61 | H73 | 119.9° | 119.9° |
| C63 | C64 | N59 | 122.7° | 119.7° |
| C64 | C63 | H64 | 120.5° | 120.4° |
| C63 | C64 | H65 | 118.7° | 120.2° |
| O16 | C15 | C08 | 109.3° | 110.5° |
| O16 | C15 | H6 | 114.4° | 110.6° |
| C15 | O16 | H77 | 109.5° | 114.0° |
| C30 | C31 | C50 | 109.3° | 109.5° |
| C31 | C30 | N29 | 120.4° | 120.0° |
| C31 | C30 | O55 | 120.1° | 120.0° |
| C30 | C31 | H22 | 109.0° | 109.5° |
| C31 | C50 | C51 | 108.8° | 109.5° |
| C50 | C31 | H22 | 108.9° | 109.4° |
| C31 | C50 | H54 | 109.6° | 109.4° |
| C31 | C50 | H55 | 109.6° | 109.5° |
| C22 | N21 | C17 | 107.6° | 111.0° |
| N21 | C22 | H8 | 109.5° | 109.5° |
| N21 | C22 | H9 | 109.5° | 109.5° |
| C22 | N21 | H66 | 109.9° | 111.0° |
| C15 | C08 | O09 | 103.3° | 104.8° |
| C15 | C08 | O07 | 103.5° | 110.4° |
| C08 | C15 | H6 | 112.8° | 110.5° |
| C15 | C08 | H18 | 112.2° | 110.3° |
| C56 | C27 | C28 | 120.4° | 120.0° |
| C27 | C56 | H62 | 120.0° | 120.0° |
| C27 | C28 | N29 | 109.5° | 109.5° |
| C27 | C28 | H12 | 109.5° | 109.5° |
| C27 | C28 | H13 | 109.5° | 109.5° |
| O09 | C08 | O07 | 109.5° | 110.4° |
| O09 | C08 | H18 | 113.7° | 110.5° |
| C30 | N29 | C28 | 119.0° | 120.0° |
| N29 | C30 | O55 | 119.5° | 120.0° |
| C30 | N29 | H68 | 120.5° | 120.0° |
| N29 | C28 | H12 | 109.4° | 109.4° |
| N29 | C28 | H13 | 109.5° | 109.5° |
| C28 | N29 | H68 | 120.5° | 120.0° |
| N21 | C17 | C06 | 112.6° | 109.5° |
| N21 | C17 | C18 | 107.8° | 109.4° |
| N21 | C17 | H7 | 109.8° | 109.5° |
| C17 | N21 | H66 | 109.9° | 111.0° |
| C64 | N59 | C60 | 121.3° | 120.6° |
| C64 | N59 | C58 | 119.3° | 119.7° |
| N59 | C64 | H65 | 118.6° | 120.1° |
| N61 | C60 | N59 | 117.3° | 120.9° |
| N61 | C60 | O66 | 121.5° | 119.5° |
| C60 | N61 | H73 | 119.8° | 119.9° |
| C50 | C51 | C52 | 110.2° | 109.5° |
| C51 | C50 | H54 | 109.7° | 109.5° |
| C51 | C50 | H55 | 109.7° | 109.5° |
| C50 | C51 | H56 | 109.3° | 109.5° |
| C50 | C51 | H57 | 109.3° | 109.4° |
| C08 | O07 | C06 | 115.6° | 114.0° |
| O07 | C08 | H18 | 113.7° | 110.4° |
| O07 | C06 | C17 | 107.9° | 109.5° |
| O07 | C06 | C05 | 105.2° | 109.5° |
| O07 | C06 | H17 | 114.0° | 109.5° |
| C06 | C17 | C18 | 109.0° | 109.5° |
| C17 | C06 | C05 | 105.4° | 109.4° |
| C06 | C17 | H7 | 108.8° | 109.5° |
| C17 | C06 | H17 | 111.8° | 109.4° |
| C17 | C18 | O20 | 119.9° | 120.0° |
| C17 | C18 | O19 | 119.6° | 120.0° |
| C18 | C17 | H7 | 108.8° | 109.5° |
| C51 | C52 | C53 | 109.2° | 109.5° |
| C52 | C51 | H56 | 109.3° | 109.5° |
| C52 | C51 | H57 | 109.3° | 109.5° |
| C51 | C52 | H58 | 109.5° | 109.5° |
| C51 | C52 | H59 | 109.5° | 109.5° |
| C60 | N59 | C58 | 119.4° | 119.7° |
| N59 | C60 | O66 | 121.1° | 119.5° |
| N59 | C58 | O57 | 110.1° | 110.8° |
| N59 | C58 | C02 | 108.9° | 110.6° |
| N59 | C58 | H63 | 110.7° | 110.6° |
| C06 | C05 | O57 | 110.2° | 109.9° |
| C06 | C05 | C03 | 113.3° | 109.9° |
| C06 | C05 | H16 | 108.7° | 109.9° |
| C05 | C06 | H17 | 111.9° | 109.5° |
| C52 | C53 | N54 | 110.2° | 109.4° |
| C53 | C52 | H58 | 109.6° | 109.5° |
| C53 | C52 | H59 | 109.5° | 109.5° |
| C52 | C53 | H60 | 109.3° | 109.5° |
| C52 | C53 | H61 | 109.3° | 109.5° |
| N54 | C53 | H60 | 109.3° | 109.4° |
| N54 | C53 | H61 | 109.3° | 109.5° |
| C53 | N54 | H70 | 109.5° | 111.0° |
| C53 | N54 | H71 | 109.4° | 111.0° |
| O20 | C18 | O19 | 120.4° | 119.9° |
| C18 | O19 | H78 | 109.5° | 117.0° |
| C58 | O57 | C05 | 108.4° | 107.0° |
| O57 | C58 | C02 | 105.9° | 103.5° |
| O57 | C58 | H63 | 111.2° | 110.6° |
| O57 | C05 | C03 | 105.9° | 107.3° |
| O57 | C05 | H16 | 110.1° | 109.9° |
| C58 | C02 | C03 | 103.8° | 102.2° |
| C58 | C02 | O01 | 107.2° | 110.9° |
| C58 | C02 | H14 | 110.4° | 110.9° |
| C02 | C58 | H63 | 109.8° | 110.6° |
| C05 | C03 | C02 | 102.9° | 104.1° |
| C05 | C03 | O04 | 111.1° | 110.5° |
| C05 | C03 | H15 | 109.2° | 110.6° |
| C03 | C05 | H16 | 108.7° | 109.9° |
| C02 | C03 | O04 | 112.2° | 110.5° |
| C03 | C02 | O01 | 111.0° | 110.9° |
| C03 | C02 | H14 | 112.0° | 110.9° |
| C02 | C03 | H15 | 110.6° | 110.5° |
| O04 | C03 | H15 | 110.6° | 110.5° |
| C03 | O04 | H75 | 109.5° | 114.0° |
| O01 | C02 | H14 | 112.0° | 110.8° |
| C02 | O01 | H74 | 109.5° | 114.0° |
| H2 | N12 | H3 | 109.4° | 111.0° |
| H8 | C22 | H9 | 109.4° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.4° | 109.5° |
| H23 | C34 | H24 | 109.5° | 109.5° |
| H25 | C35 | H26 | 109.5° | 109.5° |
| H27 | C36 | H28 | 109.4° | 109.5° |
| H29 | C37 | H30 | 109.5° | 109.5° |
| H31 | C38 | H32 | 109.4° | 109.5° |
| H33 | C39 | H34 | 109.5° | 109.5° |
| H35 | C40 | H36 | 109.4° | 109.5° |
| H37 | C41 | H38 | 109.5° | 109.4° |
| H39 | C42 | H40 | 109.5° | 109.5° |
| H41 | C43 | H42 | 109.5° | 109.4° |
| H43 | C44 | H44 | 109.4° | 109.4° |
| H45 | C45 | H46 | 109.5° | 109.4° |
| H47 | C46 | H48 | 109.5° | 109.4° |
| H49 | C47 | H50 | 109.5° | 109.4° |
| H51 | C48 | H52 | 109.5° | 109.5° |
| H51 | C48 | H53 | 109.4° | 109.5° |
| H52 | C48 | H53 | 109.5° | 109.4° |
| H54 | C50 | H55 | 109.4° | 109.5° |
| H56 | C51 | H57 | 109.5° | 109.5° |
| H58 | C52 | H59 | 109.5° | 109.4° |
| H60 | C53 | H61 | 109.5° | 109.5° |
| H70 | N54 | H71 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C48 | C47 | C46 | H49 | 120.0° | 120.1° |
| C48 | C47 | C46 | H50 | 120.0° | 120.0° |
| C48 | C47 | C46 | C45 | 178.4° | 180.0° |
| C48 | C47 | C46 | H47 | 61.5° | 59.9° |
| C48 | C47 | C46 | H48 | 58.3° | 60.0° |
| C48 | C47 | H49 | H50 | 119.9° | 120.0° |
| C47 | C48 | H51 | H52 | 120.0° | 120.1° |
| C47 | C48 | H51 | H53 | 120.0° | 120.0° |
| C47 | C48 | H52 | H53 | 120.0° | 120.0° |
| C47 | C46 | C45 | H47 | 120.1° | 120.1° |
| C47 | C46 | C45 | H48 | 120.1° | 120.0° |
| C47 | C46 | C45 | C44 | 22.4° | 180.0° |
| C47 | C46 | C45 | H45 | 142.4° | 59.9° |
| C47 | C46 | C45 | H46 | 97.6° | 60.0° |
| C47 | C46 | H47 | H48 | 119.7° | 120.0° |
| C46 | C47 | H49 | H50 | 119.9° | 120.0° |
| C46 | C47 | C48 | H51 | 180.0° | 60.0° |
| C46 | C47 | C48 | H52 | 60.0° | 180.0° |
| C46 | C47 | C48 | H53 | 60.0° | 60.0° |
| C46 | C45 | C44 | H45 | 119.9° | 120.0° |
| C46 | C45 | C44 | H46 | 120.0° | 120.0° |
| C46 | C45 | C44 | C43 | 173.8° | 180.0° |
| C46 | C45 | C44 | H43 | 53.7° | 60.0° |
| C46 | C45 | C44 | H44 | 66.1° | 60.0° |
| C46 | C45 | H45 | H46 | 120.1° | 119.9° |
| C45 | C46 | H47 | H48 | 119.7° | 119.9° |
| C45 | C46 | C47 | H49 | 58.4° | 59.9° |
| C45 | C46 | C47 | H50 | 61.5° | 60.0° |
| C45 | C44 | C43 | H43 | 120.1° | 120.1° |
| C45 | C44 | C43 | H44 | 120.1° | 120.0° |
| C45 | C44 | C43 | C42 | 129.5° | 180.0° |
| C45 | C44 | C43 | H41 | 110.6° | 60.0° |
| C45 | C44 | C43 | H42 | 9.5° | 60.0° |
| C45 | C44 | H43 | H44 | 119.8° | 120.0° |
| C44 | C45 | H45 | H46 | 120.2° | 120.0° |
| C44 | C45 | C46 | H47 | 97.7° | 59.9° |
| C44 | C45 | C46 | H48 | 142.5° | 60.0° |
| C44 | C43 | C42 | H41 | 120.0° | 120.0° |
| C44 | C43 | C42 | H42 | 120.0° | 120.1° |
| C44 | C43 | C42 | C41 | 153.7° | 180.0° |
| C44 | C43 | C42 | H39 | 86.3° | 60.0° |
| C44 | C43 | C42 | H40 | 33.8° | 60.0° |
| C44 | C43 | H41 | H42 | 120.0° | 120.0° |
| C43 | C44 | H43 | H44 | 119.8° | 119.9° |
| C43 | C44 | C45 | H45 | 66.3° | 60.0° |
| C43 | C44 | C45 | H46 | 53.8° | 60.0° |
| C43 | C42 | C41 | H39 | 120.0° | 119.9° |
| C43 | C42 | C41 | H40 | 119.9° | 120.0° |
| C43 | C42 | C41 | C40 | 139.9° | 180.0° |
| C43 | C42 | C41 | H37 | 100.1° | 60.0° |
| C43 | C42 | C41 | H38 | 19.8° | 59.9° |
| C43 | C42 | H39 | H40 | 120.1° | 120.0° |
| C42 | C43 | H41 | H42 | 120.1° | 120.0° |
| C42 | C43 | C44 | H43 | 9.4° | 60.0° |
| C42 | C43 | C44 | H44 | 110.5° | 59.9° |
| C42 | C41 | C40 | H37 | 120.0° | 120.0° |
| C42 | C41 | C40 | H38 | 120.1° | 120.0° |
| C42 | C41 | C40 | C39 | 118.1° | 180.0° |
| C42 | C41 | C40 | H35 | 1.9° | 60.0° |
| C42 | C41 | C40 | H36 | 121.9° | 60.0° |
| C42 | C41 | H37 | H38 | 119.9° | 120.0° |
| C41 | C42 | H39 | H40 | 120.1° | 120.0° |
| C41 | C42 | C43 | H41 | 33.8° | 60.0° |
| C41 | C42 | C43 | H42 | 86.3° | 59.9° |
| C41 | C40 | C39 | H35 | 120.0° | 120.0° |
| C41 | C40 | C39 | H36 | 120.0° | 119.9° |
| C41 | C40 | C39 | C38 | 179.0° | 180.0° |
| C41 | C40 | C39 | H33 | 61.0° | 60.0° |
| C41 | C40 | C39 | H34 | 59.0° | 60.0° |
| C41 | C40 | H35 | H36 | 120.0° | 120.0° |
| C40 | C41 | H37 | H38 | 119.9° | 120.0° |
| C40 | C41 | C42 | H39 | 19.9° | 60.0° |
| C40 | C41 | C42 | H40 | 100.2° | 60.0° |
| C40 | C39 | C38 | H33 | 120.0° | 120.0° |
| C40 | C39 | C38 | H34 | 120.0° | 120.0° |
| C40 | C39 | C38 | C37 | 45.7° | 180.0° |
| C40 | C39 | C38 | H31 | 165.7° | 60.0° |
| C40 | C39 | C38 | H32 | 74.4° | 60.0° |
| C40 | C39 | H33 | H34 | 120.0° | 120.0° |
| C39 | C40 | H35 | H36 | 120.1° | 120.0° |
| C39 | C40 | C41 | H37 | 121.9° | 60.0° |
| C39 | C40 | C41 | H38 | 2.0° | 60.0° |
| C39 | C38 | C37 | H31 | 120.0° | 120.0° |
| C39 | C38 | C37 | H32 | 120.0° | 120.0° |
| C39 | C38 | C37 | C36 | 161.1° | 180.0° |
| C39 | C38 | C37 | H29 | 79.0° | 60.0° |
| C39 | C38 | C37 | H30 | 41.2° | 60.0° |
| C39 | C38 | H31 | H32 | 120.0° | 120.0° |
| C38 | C39 | H33 | H34 | 120.0° | 120.1° |
| C38 | C39 | C40 | H35 | 59.0° | 60.0° |
| C38 | C39 | C40 | H36 | 61.0° | 60.0° |
| C38 | C37 | C36 | H29 | 119.9° | 120.0° |
| C38 | C37 | C36 | H30 | 119.9° | 120.0° |
| C38 | C37 | C36 | C35 | 170.8° | 180.0° |
| C38 | C37 | C36 | H27 | 50.6° | 60.0° |
| C38 | C37 | C36 | H28 | 69.1° | 60.0° |
| C38 | C37 | H29 | H30 | 120.2° | 120.0° |
| C37 | C38 | H31 | H32 | 120.1° | 120.0° |
| C37 | C38 | C39 | H33 | 74.3° | 60.1° |
| C37 | C38 | C39 | H34 | 165.6° | 60.0° |
| C37 | C36 | C35 | H27 | 120.2° | 119.9° |
| C37 | C36 | C35 | H28 | 120.2° | 120.0° |
| C37 | C36 | C35 | C34 | 149.4° | 180.0° |
| C37 | C36 | C35 | H25 | 90.8° | 60.0° |
| C37 | C36 | C35 | H26 | 29.7° | 60.0° |
| C37 | C36 | H27 | H28 | 119.6° | 120.0° |
| C36 | C37 | H29 | H30 | 120.3° | 120.0° |
| C36 | C37 | C38 | H31 | 41.1° | 60.0° |
| C36 | C37 | C38 | H32 | 78.9° | 60.0° |
| C36 | C35 | C34 | H25 | 119.8° | 120.0° |
| C36 | C35 | C34 | H26 | 119.8° | 120.0° |
| C36 | C35 | C34 | C33 | 143.0° | 180.0° |
| C36 | C35 | C34 | H23 | 96.8° | 60.0° |
| C36 | C35 | C34 | H24 | 22.8° | 60.0° |
| C36 | C35 | H25 | H26 | 120.7° | 120.0° |
| C35 | C36 | H27 | H28 | 119.5° | 120.0° |
| C35 | C36 | C37 | H29 | 69.3° | 60.0° |
| C35 | C36 | C37 | H30 | 50.9° | 60.0° |
| C35 | C34 | C33 | H23 | 120.2° | 120.0° |
| C35 | C34 | C33 | H24 | 120.2° | 120.0° |
| C35 | C34 | C33 | O49 | 3.1° | 0.0° |
| C35 | C34 | C33 | N32 | 177.4° | 180.0° |
| C35 | C34 | H23 | H24 | 119.5° | 120.0° |
| C34 | C35 | H25 | H26 | 120.7° | 120.0° |
| C34 | C35 | C36 | H27 | 29.2° | 60.0° |
| C34 | C35 | C36 | H28 | 90.4° | 60.0° |
| N12 | C11 | C10 | H19 | 120.0° | 120.0° |
| N12 | C11 | C10 | H20 | 120.0° | 120.0° |
| N12 | C11 | C10 | C13 | 57.0° | 175.0° |
| N12 | C11 | C10 | O09 | 171.5° | 69.6° |
| N12 | C11 | C10 | H1 | 65.0° | 52.7° |
| C11 | N12 | H2 | H3 | 120.0° | 124.0° |
| N12 | C11 | H19 | H20 | 120.0° | 120.0° |
| C34 | C33 | O49 | N32 | 179.6° | 180.0° |
| C34 | C33 | N32 | C31 | 179.8° | 180.0° |
| C33 | C34 | H23 | H24 | 119.5° | 120.0° |
| C33 | C34 | C35 | H25 | 23.2° | 60.0° |
| C33 | C34 | C35 | H26 | 97.2° | 60.0° |
| C34 | C33 | N32 | H69 | 0.2° | 0.0° |
| O49 | C33 | N32 | C31 | 0.2° | 0.0° |
| O49 | C33 | C34 | H23 | 117.1° | 120.0° |
| O49 | C33 | C34 | H24 | 123.3° | 120.0° |
| O49 | C33 | N32 | H69 | 179.8° | 180.0° |
| O14 | C13 | C10 | C11 | 92.1° | 98.6° |
| O14 | C13 | C10 | C15 | 116.8° | 118.6° |
| O14 | C13 | C10 | H5 | 125.0° | 122.8° |
| O14 | C13 | C10 | O09 | 148.8° | 142.6° |
| O14 | C13 | C15 | H5 | 125.2° | 122.8° |
| O14 | C13 | C15 | O16 | 49.0° | 0.0° |
| O14 | C13 | C15 | C08 | 162.4° | 118.6° |
| O14 | C13 | C10 | H1 | 29.7° | 23.7° |
| O14 | C13 | C15 | H6 | 79.0° | 122.8° |
| C33 | N32 | C31 | H69 | 180.0° | 180.0° |
| C33 | N32 | C31 | C30 | 80.6° | 155.0° |
| C33 | N32 | C31 | C50 | 159.1° | 84.9° |
| C33 | N32 | C31 | H22 | 39.5° | 35.0° |
| N32 | C33 | C34 | H23 | 62.5° | 60.0° |
| N32 | C33 | C34 | H24 | 57.2° | 60.1° |
| C24 | C25 | C26 | H21 | 180.0° | 180.0° |
| C25 | C24 | C23 | H10 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.1° | 0.6° |
| C25 | C24 | C23 | C22 | 179.7° | 179.7° |
| C25 | C24 | C23 | C56 | 0.3° | 0.3° |
| C24 | C25 | C26 | H11 | 179.9° | 179.7° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C25 | C26 | C27 | H11 | 180.0° | 179.1° |
| C25 | C26 | C27 | C56 | 0.1° | 0.9° |
| C25 | C26 | C27 | C28 | 180.0° | 179.2° |
| C26 | C25 | C24 | H10 | 179.8° | 179.7° |
| C11 | C10 | C13 | O09 | 119.1° | 118.8° |
| C11 | C10 | C13 | H1 | 121.8° | 122.3° |
| C11 | C10 | O09 | H1 | 122.5° | 122.3° |
| C11 | C10 | C13 | C15 | 151.0° | 142.8° |
| C11 | C10 | O09 | C08 | 123.2° | 159.4° |
| C10 | C11 | N12 | H2 | 180.0° | 180.0° |
| C10 | C11 | N12 | H3 | 60.0° | 56.0° |
| C11 | C10 | C13 | H5 | 32.9° | 24.2° |
| C10 | C11 | H19 | H20 | 120.0° | 120.0° |
| C24 | C23 | C22 | C56 | 179.4° | 180.0° |
| C24 | C23 | C22 | N21 | 86.1° | 90.0° |
| C24 | C23 | C56 | C27 | 0.3° | 0.0° |
| C24 | C23 | C22 | H8 | 153.9° | 150.0° |
| C24 | C23 | C22 | H9 | 33.9° | 30.0° |
| C23 | C24 | C25 | H21 | 179.8° | 180.0° |
| C24 | C23 | C56 | H62 | 179.7° | 179.9° |
| C26 | C27 | C56 | C23 | 0.1° | 0.6° |
| C26 | C27 | C56 | C28 | 179.9° | 180.0° |
| C26 | C27 | C28 | N29 | 1.6° | 90.1° |
| C26 | C27 | C28 | H12 | 121.5° | 150.0° |
| C26 | C27 | C28 | H13 | 118.5° | 30.0° |
| C27 | C26 | C25 | H21 | 179.9° | 179.4° |
| C26 | C27 | C56 | H62 | 179.8° | 179.5° |
| C13 | C10 | O09 | H1 | 118.1° | 118.9° |
| C10 | C13 | C15 | H5 | 118.1° | 118.6° |
| C10 | C13 | C15 | O16 | 67.6° | 118.6° |
| C10 | C13 | C15 | C08 | 45.8° | 0.0° |
| C13 | C10 | O09 | C08 | 3.9° | 40.5° |
| C10 | C13 | C15 | H6 | 164.4° | 118.6° |
| C13 | C10 | C11 | H19 | 177.0° | 55.0° |
| C13 | C10 | C11 | H20 | 63.0° | 65.0° |
| C10 | C13 | O14 | H76 | 180.0° | 180.0° |
| O09 | C10 | C13 | C15 | 32.0° | 24.0° |
| C10 | O09 | C08 | C15 | 25.9° | 40.5° |
| C10 | O09 | C08 | O07 | 83.9° | 159.3° |
| O09 | C10 | C13 | H5 | 86.2° | 94.6° |
| C10 | O09 | C08 | H18 | 147.7° | 78.3° |
| O09 | C10 | C11 | H19 | 68.5° | 170.4° |
| O09 | C10 | C11 | H20 | 51.5° | 50.3° |
| O65 | C62 | C63 | N61 | 179.9° | 179.7° |
| O65 | C62 | C63 | C64 | 179.9° | 180.0° |
| O65 | C62 | N61 | C60 | 179.7° | 179.8° |
| O65 | C62 | C63 | H64 | 0.1° | 0.3° |
| O65 | C62 | N61 | H73 | 0.3° | 0.4° |
| C13 | C15 | O16 | C08 | 105.4° | 114.6° |
| C13 | C15 | O16 | H6 | 127.1° | 122.7° |
| C13 | C15 | C08 | H6 | 118.6° | 118.6° |
| C13 | C15 | C08 | O09 | 43.9° | 24.0° |
| C13 | C15 | C08 | O07 | 70.3° | 142.8° |
| C15 | C13 | C10 | H1 | 87.2° | 94.9° |
| C13 | C15 | C08 | H18 | 166.7° | 95.0° |
| C15 | C13 | O14 | H76 | 68.5° | 65.4° |
| C13 | C15 | O16 | H77 | 180.0° | 180.0° |
| N32 | C31 | C30 | C50 | 120.5° | 120.0° |
| N32 | C31 | C30 | H22 | 120.6° | 120.0° |
| N32 | C31 | C50 | H22 | 120.2° | 120.0° |
| N32 | C31 | C30 | N29 | 4.1° | 180.0° |
| N32 | C31 | C30 | O55 | 175.9° | 0.0° |
| N32 | C31 | C50 | C51 | 173.7° | 65.0° |
| N32 | C31 | C50 | H54 | 53.8° | 55.0° |
| N32 | C31 | C50 | H55 | 66.4° | 175.0° |
| C23 | C22 | N21 | H8 | 120.0° | 119.9° |
| C23 | C22 | N21 | H9 | 120.0° | 120.0° |
| C22 | C23 | C56 | C27 | 179.7° | 180.0° |
| C23 | C22 | N21 | C17 | 150.4° | 180.0° |
| C23 | C22 | H8 | H9 | 120.0° | 120.0° |
| C22 | C23 | C24 | H10 | 0.3° | 0.0° |
| C22 | C23 | C56 | H62 | 0.3° | 0.0° |
| C23 | C22 | N21 | H66 | 89.8° | 56.1° |
| C56 | C23 | C22 | N21 | 93.3° | 90.0° |
| C23 | C56 | C27 | H62 | 180.0° | 180.0° |
| C23 | C56 | C27 | C28 | 179.9° | 179.5° |
| C56 | C23 | C22 | H8 | 26.7° | 30.0° |
| C56 | C23 | C22 | H9 | 146.7° | 150.0° |
| C56 | C23 | C24 | H10 | 179.7° | 180.0° |
| C62 | C63 | C64 | H64 | 180.0° | 179.8° |
| C62 | C63 | C64 | N59 | 0.2° | 0.2° |
| C63 | C62 | N61 | C60 | 0.2° | 0.1° |
| C62 | C63 | C64 | H65 | 179.8° | 180.0° |
| C63 | C62 | N61 | H73 | 179.8° | 179.9° |
| N61 | C62 | C63 | C64 | 0.1° | 0.3° |
| C62 | N61 | C60 | H73 | 180.0° | 179.9° |
| C62 | N61 | C60 | N59 | 0.4° | 0.2° |
| C62 | N61 | C60 | O66 | 179.9° | 180.0° |
| N61 | C62 | C63 | H64 | 179.9° | 179.9° |
| C63 | C64 | N59 | H65 | 180.0° | 179.8° |
| C63 | C64 | N59 | C60 | 0.1° | 0.1° |
| C63 | C64 | N59 | C58 | 179.6° | 180.0° |
| O16 | C15 | C08 | H6 | 128.5° | 122.8° |
| O16 | C15 | C08 | O09 | 69.1° | 142.6° |
| O16 | C15 | C08 | O07 | 176.8° | 98.6° |
| O16 | C15 | C13 | H5 | 174.3° | 122.7° |
| O16 | C15 | C08 | H18 | 53.8° | 23.6° |
| C30 | C31 | C50 | H22 | 119.0° | 120.0° |
| C31 | C30 | N29 | O55 | 179.9° | 180.0° |
| C31 | C30 | N29 | C28 | 180.0° | 180.0° |
| C30 | C31 | C50 | C51 | 65.6° | 175.0° |
| C30 | C31 | C50 | H54 | 174.5° | 65.0° |
| C30 | C31 | C50 | H55 | 54.4° | 55.0° |
| C31 | C30 | N29 | H68 | 0.0° | 0.0° |
| C30 | C31 | N32 | H69 | 99.4° | 25.0° |
| C50 | C31 | C30 | N29 | 124.6° | 60.0° |
| C50 | C31 | C30 | O55 | 55.5° | 120.0° |
| C31 | C50 | C51 | H54 | 119.9° | 120.0° |
| C31 | C50 | C51 | H55 | 119.9° | 120.0° |
| C31 | C50 | C51 | C52 | 153.0° | 180.0° |
| C31 | C50 | H54 | H55 | 120.3° | 120.0° |
| C31 | C50 | C51 | H56 | 86.9° | 60.0° |
| C31 | C50 | C51 | H57 | 32.8° | 60.0° |
| C50 | C31 | N32 | H69 | 20.9° | 95.0° |
| C22 | N21 | C17 | H66 | 119.7° | 123.9° |
| C22 | N21 | C17 | C06 | 173.7° | 158.1° |
| C22 | N21 | C17 | C18 | 53.5° | 81.9° |
| C22 | N21 | C17 | H7 | 64.9° | 38.1° |
| N21 | C22 | H8 | H9 | 120.0° | 120.1° |
| C15 | C08 | O09 | O07 | 109.8° | 118.8° |
| C15 | C08 | O09 | H18 | 121.8° | 118.9° |
| C15 | C08 | O07 | H18 | 122.0° | 122.2° |
| C15 | C08 | O07 | C06 | 174.1° | 171.6° |
| C08 | C15 | C13 | H5 | 72.4° | 118.6° |
| C08 | C15 | O16 | H77 | 74.6° | 65.4° |
| C56 | C27 | C28 | N29 | 178.5° | 90.0° |
| C56 | C27 | C26 | H11 | 179.9° | 180.0° |
| C56 | C27 | C28 | H12 | 58.5° | 30.0° |
| C56 | C27 | C28 | H13 | 61.5° | 150.0° |
| C27 | C28 | N29 | C30 | 100.7° | 180.0° |
| C27 | C28 | N29 | H12 | 120.0° | 120.0° |
| C27 | C28 | N29 | H13 | 120.0° | 120.0° |
| C28 | C27 | C26 | H11 | 0.0° | 0.1° |
| C27 | C28 | H12 | H13 | 120.0° | 120.0° |
| C28 | C27 | C56 | H62 | 0.1° | 0.5° |
| C27 | C28 | N29 | H68 | 79.3° | 0.1° |
| O09 | C08 | O07 | H18 | 128.4° | 122.4° |
| O09 | C08 | O07 | C06 | 76.3° | 73.0° |
| C08 | O09 | C10 | H1 | 114.3° | 78.3° |
| O09 | C08 | C15 | H6 | 162.5° | 94.6° |
| C30 | N29 | C28 | H68 | 180.0° | 179.9° |
| C30 | N29 | C28 | H12 | 139.3° | 60.0° |
| C30 | N29 | C28 | H13 | 19.4° | 60.0° |
| N29 | C30 | C31 | H22 | 116.4° | 60.0° |
| C28 | N29 | C30 | O55 | 0.1° | 0.0° |
| N29 | C28 | H12 | H13 | 120.0° | 120.0° |
| N21 | C17 | C06 | O07 | 73.4° | 58.5° |
| N21 | C17 | C06 | C18 | 119.5° | 120.0° |
| N21 | C17 | C06 | H7 | 121.9° | 120.1° |
| N21 | C17 | C18 | H7 | 119.0° | 120.0° |
| N21 | C17 | C06 | C05 | 174.6° | 61.6° |
| N21 | C17 | C18 | O20 | 109.5° | 0.0° |
| N21 | C17 | C18 | O19 | 70.4° | 180.0° |
| C17 | N21 | C22 | H8 | 30.4° | 60.1° |
| C17 | N21 | C22 | H9 | 89.5° | 60.0° |
| N21 | C17 | C06 | H17 | 52.7° | 178.5° |
| O55 | C30 | C31 | H22 | 63.5° | 120.0° |
| O55 | C30 | N29 | H68 | 179.9° | 180.0° |
| C64 | N59 | C60 | N61 | 0.4° | 0.3° |
| C64 | N59 | C60 | C58 | 179.5° | 179.9° |
| C64 | N59 | C60 | O66 | 179.8° | 179.9° |
| C64 | N59 | C58 | O57 | 24.7° | 130.9° |
| C64 | N59 | C58 | C02 | 91.0° | 115.0° |
| C64 | N59 | C58 | H63 | 148.2° | 7.9° |
| N59 | C64 | C63 | H64 | 179.8° | 180.0° |
| N61 | C60 | N59 | O66 | 179.5° | 179.8° |
| N61 | C60 | N59 | C58 | 179.9° | 179.8° |
| C50 | C51 | C52 | H56 | 120.1° | 120.0° |
| C50 | C51 | C52 | H57 | 120.1° | 119.9° |
| C50 | C51 | C52 | C53 | 155.5° | 180.0° |
| C51 | C50 | C31 | H22 | 53.4° | 55.0° |
| C51 | C50 | H54 | H55 | 120.3° | 120.0° |
| C50 | C51 | H56 | H57 | 119.6° | 119.9° |
| C50 | C51 | C52 | H58 | 35.5° | 60.0° |
| C50 | C51 | C52 | H59 | 84.6° | 60.0° |
| C08 | O07 | C06 | C17 | 130.7° | 144.9° |
| C08 | O07 | C06 | C05 | 117.2° | 95.1° |
| O07 | C08 | C15 | H6 | 48.4° | 24.2° |
| C08 | O07 | C06 | H17 | 5.9° | 25.0° |
| O07 | C06 | C17 | C05 | 112.1° | 120.0° |
| O07 | C06 | C17 | H17 | 126.1° | 120.0° |
| O07 | C06 | C17 | C18 | 167.1° | 61.5° |
| O07 | C06 | C05 | H17 | 124.3° | 120.1° |
| O07 | C06 | C05 | O57 | 71.7° | 61.1° |
| O07 | C06 | C05 | C03 | 46.7° | 179.0° |
| O07 | C06 | C17 | H7 | 48.5° | 178.5° |
| O07 | C06 | C05 | H16 | 167.6° | 60.0° |
| C06 | O07 | C08 | H18 | 52.1° | 49.4° |
| C06 | C17 | C18 | H7 | 118.5° | 120.0° |
| C17 | C06 | C05 | H17 | 121.8° | 119.9° |
| C06 | C17 | C18 | O20 | 128.0° | 120.0° |
| C06 | C17 | C18 | O19 | 52.1° | 60.1° |
| C17 | C06 | C05 | O57 | 42.2° | 178.9° |
| C17 | C06 | C05 | C03 | 160.6° | 61.0° |
| C17 | C06 | C05 | H16 | 78.5° | 60.0° |
| C06 | C17 | N21 | H66 | 66.6° | 34.2° |
| C18 | C17 | C06 | C05 | 55.0° | 178.5° |
| C17 | C18 | O20 | O19 | 179.9° | 180.0° |
| C18 | C17 | C06 | H17 | 66.8° | 58.5° |
| C18 | C17 | N21 | H66 | 173.2° | 154.2° |
| C17 | C18 | O19 | H78 | 179.9° | 180.0° |
| C51 | C52 | C53 | H58 | 120.0° | 120.0° |
| C51 | C52 | C53 | H59 | 119.9° | 120.0° |
| C51 | C52 | C53 | N54 | 179.9° | 180.0° |
| C52 | C51 | C50 | H54 | 33.1° | 60.0° |
| C52 | C51 | C50 | H55 | 87.1° | 60.0° |
| C52 | C51 | H56 | H57 | 119.7° | 120.0° |
| C51 | C52 | H58 | H59 | 120.1° | 120.0° |
| C51 | C52 | C53 | H60 | 60.0° | 60.0° |
| C51 | C52 | C53 | H61 | 59.8° | 60.0° |
| C60 | N59 | C58 | O57 | 155.8° | 49.2° |
| C60 | N59 | C58 | C02 | 88.5° | 65.0° |
| C60 | N59 | C58 | H63 | 32.3° | 172.1° |
| C60 | N59 | C64 | H65 | 179.9° | 179.7° |
| N59 | C60 | N61 | H73 | 179.6° | 179.6° |
| C58 | N59 | C60 | O66 | 0.7° | 0.0° |
| N59 | C58 | O57 | C02 | 117.6° | 118.6° |
| N59 | C58 | O57 | H63 | 123.2° | 123.0° |
| N59 | C58 | O57 | C05 | 108.5° | 158.6° |
| N59 | C58 | C02 | H63 | 121.4° | 122.9° |
| N59 | C58 | C02 | C03 | 89.3° | 155.7° |
| N59 | C58 | C02 | O01 | 153.2° | 86.1° |
| N59 | C58 | C02 | H14 | 31.0° | 37.5° |
| C58 | N59 | C64 | H65 | 0.4° | 0.2° |
| O66 | C60 | N61 | H73 | 0.1° | 0.1° |
| C06 | C05 | O57 | C58 | 135.7° | 146.0° |
| C06 | C05 | O57 | C03 | 122.9° | 119.5° |
| C06 | C05 | O57 | H16 | 119.8° | 121.1° |
| C06 | C05 | C03 | H16 | 120.9° | 121.0° |
| C06 | C05 | C03 | C02 | 152.0° | 121.6° |
| C06 | C05 | C03 | O04 | 87.7° | 119.7° |
| C05 | C06 | C17 | H7 | 63.5° | 58.5° |
| C06 | C05 | C03 | H15 | 34.5° | 2.9° |
| C52 | C53 | N54 | H60 | 120.1° | 120.0° |
| C52 | C53 | N54 | H61 | 120.1° | 120.0° |
| C53 | C52 | C51 | H56 | 84.4° | 60.0° |
| C53 | C52 | C51 | H57 | 35.4° | 60.1° |
| C53 | C52 | H58 | H59 | 120.2° | 120.0° |
| C52 | C53 | H60 | H61 | 119.7° | 120.1° |
| C52 | C53 | N54 | H70 | 180.0° | 56.0° |
| C52 | C53 | N54 | H71 | 60.0° | 180.0° |
| N54 | C53 | C52 | H58 | 60.0° | 60.0° |
| N54 | C53 | C52 | H59 | 60.2° | 60.0° |
| N54 | C53 | H60 | H61 | 119.7° | 120.0° |
| C53 | N54 | H70 | H71 | 120.0° | 124.0° |
| O20 | C18 | C17 | H7 | 9.4° | 120.0° |
| O20 | C18 | O19 | H78 | 0.0° | 0.0° |
| O19 | C18 | C17 | H7 | 170.7° | 60.0° |
| O57 | C58 | C02 | H63 | 120.2° | 118.4° |
| C58 | O57 | C05 | C03 | 12.8° | 26.5° |
| O57 | C58 | C02 | C03 | 29.1° | 37.0° |
| O57 | C58 | C02 | O01 | 88.4° | 155.2° |
| O57 | C58 | C02 | H14 | 149.4° | 81.2° |
| C58 | O57 | C05 | H16 | 104.5° | 92.9° |
| C05 | O57 | C58 | C02 | 9.1° | 40.0° |
| O57 | C05 | C03 | H16 | 118.2° | 119.5° |
| O57 | C05 | C03 | C02 | 31.2° | 2.1° |
| O57 | C05 | C03 | O04 | 151.4° | 120.7° |
| O57 | C05 | C03 | H15 | 86.4° | 116.6° |
| O57 | C05 | C06 | H17 | 164.0° | 59.0° |
| C05 | O57 | C58 | H63 | 128.3° | 78.4° |
| C58 | C02 | C03 | C05 | 35.7° | 20.8° |
| C58 | C02 | C03 | O01 | 114.9° | 118.3° |
| C58 | C02 | C03 | H14 | 119.2° | 118.2° |
| C58 | C02 | C03 | O04 | 155.2° | 97.8° |
| C58 | C02 | O01 | H14 | 121.2° | 123.6° |
| C58 | C02 | C03 | H15 | 80.8° | 139.6° |
| C58 | C02 | O01 | H74 | 180.0° | 64.3° |
| C05 | C03 | C02 | O04 | 119.5° | 118.6° |
| C05 | C03 | C02 | H15 | 116.5° | 118.8° |
| C05 | C03 | O04 | H15 | 121.4° | 122.7° |
| C05 | C03 | C02 | O01 | 79.2° | 139.1° |
| C05 | C03 | C02 | H14 | 154.9° | 97.4° |
| C03 | C05 | C06 | H17 | 77.6° | 58.9° |
| C05 | C03 | O04 | H75 | 180.0° | 176.2° |
| C02 | C03 | O04 | H15 | 124.0° | 122.6° |
| C03 | C02 | O01 | H14 | 126.0° | 123.6° |
| C02 | C03 | C05 | H16 | 87.1° | 117.4° |
| C03 | C02 | C58 | H63 | 149.3° | 81.5° |
| C03 | C02 | O01 | H74 | 67.3° | 177.1° |
| C02 | C03 | O04 | H75 | 65.4° | 61.5° |
| O04 | C03 | C02 | O01 | 40.4° | 20.5° |
| O04 | C03 | C02 | H14 | 85.6° | 144.0° |
| O04 | C03 | C05 | H16 | 33.2° | 1.3° |
| O01 | C02 | C03 | H15 | 164.4° | 102.1° |
| O01 | C02 | C58 | H63 | 31.8° | 36.8° |
| H1 | C10 | C13 | H5 | 154.6° | 146.5° |
| H1 | C10 | C11 | H19 | 55.1° | 67.3° |
| H1 | C10 | C11 | H20 | 175.1° | 172.7° |
| H2 | N12 | C11 | H19 | 60.0° | 60.0° |
| H2 | N12 | C11 | H20 | 60.0° | 60.1° |
| H3 | N12 | C11 | H19 | 60.0° | 176.0° |
| H3 | N12 | C11 | H20 | 180.0° | 63.9° |
| H5 | C13 | C15 | H6 | 46.3° | 0.0° |
| H5 | C13 | O14 | H76 | 55.9° | 57.3° |
| H6 | C15 | C08 | H18 | 74.7° | 146.4° |
| H6 | C15 | O16 | H77 | 52.9° | 57.3° |
| H7 | C17 | C06 | H17 | 174.6° | 61.5° |
| H7 | C17 | N21 | H66 | 54.8° | 85.8° |
| H8 | C22 | N21 | H66 | 150.2° | 176.1° |
| H9 | C22 | N21 | H66 | 30.2° | 63.9° |
| H10 | C24 | C25 | H21 | 0.2° | 0.3° |
| H11 | C26 | C25 | H21 | 0.1° | 0.3° |
| H12 | C28 | N29 | H68 | 40.7° | 120.0° |
| H13 | C28 | N29 | H68 | 160.6° | 120.0° |
| H14 | C02 | C03 | H15 | 38.4° | 21.4° |
| H14 | C02 | C58 | H63 | 90.4° | 160.3° |
| H14 | C02 | O01 | H74 | 58.7° | 59.3° |
| H15 | C03 | C05 | H16 | 155.4° | 123.9° |
| H15 | C03 | O04 | H75 | 58.6° | 61.1° |
| H16 | C05 | C06 | H17 | 43.3° | 179.9° |
| H22 | C31 | C50 | H54 | 66.5° | 175.0° |
| H22 | C31 | C50 | H55 | 173.4° | 65.0° |
| H22 | C31 | N32 | H69 | 140.5° | 145.0° |
| H23 | C34 | C35 | H25 | 143.4° | 180.0° |
| H23 | C34 | C35 | H26 | 22.9° | 60.0° |
| H24 | C34 | C35 | H25 | 96.9° | 60.0° |
| H24 | C34 | C35 | H26 | 142.6° | 180.0° |
| H25 | C35 | C36 | H27 | 149.0° | 180.0° |
| H25 | C35 | C36 | H28 | 29.3° | 60.0° |
| H26 | C35 | C36 | H27 | 90.5° | 60.0° |
| H26 | C35 | C36 | H28 | 149.8° | 180.0° |
| H27 | C36 | C37 | H29 | 170.6° | 180.0° |
| H27 | C36 | C37 | H30 | 69.3° | 60.0° |
| H28 | C36 | C37 | H29 | 50.9° | 60.0° |
| H28 | C36 | C37 | H30 | 171.0° | 180.0° |
| H29 | C37 | C38 | H31 | 161.0° | 180.0° |
| H29 | C37 | C38 | H32 | 41.0° | 60.0° |
| H30 | C37 | C38 | H31 | 78.8° | 60.0° |
| H30 | C37 | C38 | H32 | 161.2° | 180.0° |
| H31 | C38 | C39 | H33 | 45.7° | NaN° |
| H31 | C38 | C39 | H34 | 74.4° | 59.9° |
| H32 | C38 | C39 | H33 | 165.7° | 59.9° |
| H32 | C38 | C39 | H34 | 45.6° | 180.0° |
| H33 | C39 | C40 | H35 | 179.0° | 180.0° |
| H33 | C39 | C40 | H36 | 59.0° | 60.0° |
| H34 | C39 | C40 | H35 | 61.0° | 60.0° |
| H34 | C39 | C40 | H36 | 179.0° | 180.0° |
| H35 | C40 | C41 | H37 | 118.1° | 180.0° |
| H35 | C40 | C41 | H38 | 121.9° | 60.0° |
| H36 | C40 | C41 | H37 | 1.9° | 60.0° |
| H36 | C40 | C41 | H38 | 118.0° | 179.9° |
| H37 | C41 | C42 | H39 | 139.9° | 180.0° |
| H37 | C41 | C42 | H40 | 19.8° | 60.0° |
| H38 | C41 | C42 | H39 | 100.2° | 60.0° |
| H38 | C41 | C42 | H40 | 139.7° | 180.0° |
| H39 | C42 | C43 | H41 | 153.7° | 180.0° |
| H39 | C42 | C43 | H42 | 33.7° | 60.0° |
| H40 | C42 | C43 | H41 | 86.2° | 60.0° |
| H40 | C42 | C43 | H42 | 153.8° | 180.0° |
| H41 | C43 | C44 | H43 | 129.4° | 180.0° |
| H41 | C43 | C44 | H44 | 9.5° | 60.1° |
| H42 | C43 | C44 | H43 | 110.6° | 60.1° |
| H42 | C43 | C44 | H44 | 129.5° | 180.0° |
| H43 | C44 | C45 | H45 | 173.7° | NaN° |
| H43 | C44 | C45 | H46 | 66.2° | 60.0° |
| H44 | C44 | C45 | H45 | 53.8° | 60.0° |
| H44 | C44 | C45 | H46 | 173.9° | 180.0° |
| H45 | C45 | C46 | H47 | 22.3° | 180.0° |
| H45 | C45 | C46 | H48 | 97.5° | 60.1° |
| H46 | C45 | C46 | H47 | 142.3° | 60.1° |
| H46 | C45 | C46 | H48 | 22.5° | NaN° |
| H47 | C46 | C47 | H49 | 178.5° | 180.0° |
| H47 | C46 | C47 | H50 | 58.6° | 60.0° |
| H48 | C46 | C47 | H49 | 61.7° | 60.0° |
| H48 | C46 | C47 | H50 | 178.4° | 180.0° |
| H49 | C47 | C48 | H51 | 60.0° | 60.1° |
| H49 | C47 | C48 | H52 | 60.0° | 60.0° |
| H49 | C47 | C48 | H53 | 180.0° | 179.9° |
| H50 | C47 | C48 | H51 | 59.9° | 180.0° |
| H50 | C47 | C48 | H52 | 180.0° | 60.0° |
| H50 | C47 | C48 | H53 | 60.0° | 60.0° |
| H51 | C48 | H52 | H53 | 120.0° | 120.0° |
| H54 | C50 | C51 | H56 | 153.2° | 180.0° |
| H54 | C50 | C51 | H57 | 87.1° | 60.0° |
| H55 | C50 | C51 | H56 | 33.0° | 60.0° |
| H55 | C50 | C51 | H57 | 152.7° | 180.0° |
| H56 | C51 | C52 | H58 | 155.6° | 180.0° |
| H56 | C51 | C52 | H59 | 35.5° | 60.0° |
| H57 | C51 | C52 | H58 | 84.6° | 59.9° |
| H57 | C51 | C52 | H59 | 155.3° | 179.9° |
| H58 | C52 | C53 | H60 | 179.9° | 179.9° |
| H58 | C52 | C53 | H61 | 60.2° | 60.0° |
| H59 | C52 | C53 | H60 | 59.9° | 59.9° |
| H59 | C52 | C53 | H61 | 179.7° | 180.0° |
| H60 | C53 | N54 | H70 | 59.9° | 64.0° |
| H60 | C53 | N54 | H71 | 179.9° | 60.0° |
| H61 | C53 | N54 | H70 | 59.9° | 176.0° |
| H61 | C53 | N54 | H71 | 60.1° | 60.0° |
| H64 | C63 | C64 | H65 | 0.2° | 0.2° |
