A1AI2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.41Å | |
| O04 | C03 | sing | 1.43Å | 1.41Å | |
| C02 | C03 | sing | 1.55Å | 1.52Å | |
| C02 | C60 | sing | 1.55Å | 1.53Å | |
| C03 | C05 | sing | 1.54Å | 1.52Å | |
| O20 | C18 | doub | 1.21Å | 1.42Å | |
| C05 | O59 | sing | 1.44Å | 1.42Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C60 | O59 | sing | 1.44Å | 1.42Å | |
| C60 | N61 | sing | 1.47Å | 1.46Å | |
| O19 | C18 | sing | 1.34Å | 1.42Å | |
| O68 | C62 | doub | 1.22Å | 1.21Å | |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| C06 | C17 | sing | 1.53Å | 1.53Å | |
| C06 | O07 | sing | 1.43Å | 1.41Å | |
| C62 | N61 | sing | 1.34Å | 1.46Å | |
| C62 | N63 | sing | 1.35Å | 1.52Å | |
| N61 | C66 | sing | 1.37Å | 1.47Å | |
| C17 | N21 | sing | 1.47Å | 1.46Å | |
| O07 | C08 | sing | 1.43Å | 1.42Å | |
| N37 | C35 | doub | 1.30Å | 1.38Å | |
| C08 | C15 | sing | 1.55Å | 1.52Å | |
| C08 | O09 | sing | 1.44Å | 1.42Å | |
| C66 | C65 | doub | 1.35Å | 1.33Å | |
| N63 | C64 | sing | 1.35Å | 1.45Å | |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| O16 | C15 | sing | 1.43Å | 1.41Å | |
| C15 | C13 | sing | 1.55Å | 1.51Å | |
| O56 | C29 | doub | 1.21Å | 1.23Å | |
| O09 | C10 | sing | 1.44Å | 1.42Å | |
| C35 | N34 | sing | 1.38Å | 1.47Å | |
| C35 | N36 | sing | 1.37Å | 1.47Å | |
| C65 | C64 | sing | 1.42Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C64 | O67 | doub | 1.22Å | 1.22Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.51Å | Aromatic |
| N34 | C33 | sing | 1.47Å | 1.47Å | |
| C23 | C58 | sing | 1.38Å | 1.52Å | Aromatic |
| C29 | N28 | sing | 1.35Å | 1.46Å | |
| C29 | C30 | sing | 1.51Å | 1.54Å | |
| N28 | C27 | sing | 1.47Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.51Å | Aromatic |
| C13 | C10 | sing | 1.54Å | 1.52Å | |
| C13 | O14 | sing | 1.43Å | 1.41Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C58 | C57 | doub | 1.38Å | 1.51Å | Aromatic |
| C26 | C57 | sing | 1.38Å | 1.51Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C33 | C32 | sing | 1.53Å | 1.54Å | |
| N38 | C30 | sing | 1.47Å | 1.47Å | |
| N38 | C39 | sing | 1.35Å | 1.47Å | |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| O55 | C39 | doub | 1.21Å | 1.23Å | |
| C39 | C40 | sing | 1.51Å | 1.54Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C43 | C44 | sing | 1.53Å | 1.54Å | |
| C44 | C45 | sing | 1.53Å | 1.54Å | |
| C45 | C46 | sing | 1.53Å | 1.54Å | |
| C46 | C47 | sing | 1.53Å | 1.54Å | |
| C48 | C47 | sing | 1.53Å | 1.54Å | |
| C48 | C49 | sing | 1.53Å | 1.54Å | |
| C50 | C49 | sing | 1.53Å | 1.54Å | |
| C50 | C51 | sing | 1.53Å | 1.54Å | |
| C52 | C51 | sing | 1.53Å | 1.54Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| C53 | C54 | sing | 1.53Å | 1.54Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C40 | H25 | sing | 1.09Å | 1.10Å | |
| C40 | H26 | sing | 1.09Å | 1.10Å | |
| C41 | H27 | sing | 1.09Å | 1.10Å | |
| C41 | H28 | sing | 1.09Å | 1.10Å | |
| C42 | H29 | sing | 1.09Å | 1.10Å | |
| C42 | H30 | sing | 1.09Å | 1.10Å | |
| C43 | H31 | sing | 1.09Å | 1.10Å | |
| C43 | H32 | sing | 1.09Å | 1.10Å | |
| C44 | H33 | sing | 1.09Å | 1.10Å | |
| C44 | H34 | sing | 1.09Å | 1.10Å | |
| C45 | H35 | sing | 1.09Å | 1.10Å | |
| C45 | H36 | sing | 1.09Å | 1.10Å | |
| C46 | H37 | sing | 1.09Å | 1.10Å | |
| C46 | H38 | sing | 1.09Å | 1.10Å | |
| C47 | H39 | sing | 1.09Å | 1.10Å | |
| C47 | H40 | sing | 1.09Å | 1.10Å | |
| C48 | H41 | sing | 1.09Å | 1.10Å | |
| C48 | H42 | sing | 1.09Å | 1.10Å | |
| C49 | H43 | sing | 1.09Å | 1.10Å | |
| C49 | H44 | sing | 1.09Å | 1.10Å | |
| C50 | H45 | sing | 1.09Å | 1.10Å | |
| C50 | H46 | sing | 1.09Å | 1.10Å | |
| C51 | H47 | sing | 1.09Å | 1.10Å | |
| C51 | H48 | sing | 1.09Å | 1.10Å | |
| C52 | H49 | sing | 1.09Å | 1.10Å | |
| C52 | H50 | sing | 1.09Å | 1.10Å | |
| C53 | H51 | sing | 1.09Å | 1.10Å | |
| C53 | H52 | sing | 1.09Å | 1.10Å | |
| C54 | H53 | sing | 1.09Å | 1.10Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H55 | sing | 1.09Å | 1.10Å | |
| C57 | H56 | sing | 1.08Å | 1.08Å | |
| C58 | H57 | sing | 1.08Å | 1.08Å | |
| C60 | H58 | sing | 1.09Å | 1.10Å | |
| C65 | H59 | sing | 1.08Å | 1.08Å | |
| C66 | H60 | sing | 1.08Å | 1.08Å | |
| N12 | H61 | sing | 1.01Å | 1.00Å | |
| N12 | H62 | sing | 1.01Å | 1.00Å | |
| N21 | H64 | sing | 1.01Å | 1.00Å | |
| N28 | H66 | sing | 0.97Å | 1.00Å | |
| N34 | H67 | sing | 0.97Å | 1.00Å | |
| N36 | H68 | sing | 0.97Å | 1.00Å | |
| N36 | H69 | sing | 0.97Å | 1.00Å | |
| N37 | H70 | sing | 0.97Å | 1.00Å | |
| N38 | H71 | sing | 0.97Å | 1.00Å | |
| N63 | H72 | sing | 0.97Å | 1.00Å | |
| O01 | H73 | sing | 0.97Å | 0.95Å | |
| O04 | H74 | sing | 0.97Å | 0.95Å | |
| O14 | H75 | sing | 0.97Å | 0.95Å | |
| O16 | H76 | sing | 0.97Å | 0.95Å | |
| O19 | H77 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.7° | 110.9° |
| O01 | C02 | C60 | 108.8° | 110.9° |
| O01 | C02 | H1 | 113.1° | 110.8° |
| C02 | O01 | H73 | 109.5° | 114.0° |
| O04 | C03 | C02 | 110.4° | 110.5° |
| O04 | C03 | C05 | 110.1° | 110.5° |
| O04 | C03 | H2 | 112.9° | 110.5° |
| C03 | O04 | H74 | 109.5° | 114.0° |
| C03 | C02 | C60 | 102.1° | 102.1° |
| C02 | C03 | C05 | 100.5° | 104.2° |
| C03 | C02 | H1 | 111.3° | 110.9° |
| C02 | C03 | H2 | 111.2° | 110.5° |
| C02 | C60 | O59 | 106.4° | 103.5° |
| C02 | C60 | N61 | 109.7° | 110.6° |
| C60 | C02 | H1 | 111.3° | 110.9° |
| C02 | C60 | H58 | 109.7° | 110.6° |
| C03 | C05 | O59 | 105.4° | 107.3° |
| C03 | C05 | C06 | 110.8° | 109.9° |
| C05 | C03 | H2 | 111.2° | 110.5° |
| C03 | C05 | H3 | 110.2° | 109.8° |
| O20 | C18 | O19 | 120.0° | 120.0° |
| O20 | C18 | C17 | 119.9° | 120.0° |
| O59 | C05 | C06 | 108.3° | 109.9° |
| C05 | O59 | C60 | 110.2° | 107.0° |
| O59 | C05 | H3 | 111.9° | 109.9° |
| C05 | C06 | C17 | 107.3° | 109.5° |
| C05 | C06 | O07 | 109.1° | 109.5° |
| C06 | C05 | H3 | 110.2° | 110.0° |
| C05 | C06 | H4 | 110.8° | 109.4° |
| O59 | C60 | N61 | 109.3° | 110.7° |
| O59 | C60 | H58 | 111.2° | 110.6° |
| C60 | N61 | C62 | 118.8° | 119.7° |
| C60 | N61 | C66 | 118.5° | 119.7° |
| N61 | C60 | H58 | 110.5° | 110.7° |
| O19 | C18 | C17 | 120.1° | 120.0° |
| C18 | O19 | H77 | 109.5° | 116.9° |
| O68 | C62 | N61 | 122.2° | 119.6° |
| O68 | C62 | N63 | 122.6° | 119.5° |
| C18 | C17 | C06 | 110.9° | 109.5° |
| C18 | C17 | N21 | 109.9° | 109.5° |
| C18 | C17 | H11 | 108.9° | 109.4° |
| C17 | C06 | O07 | 105.8° | 109.5° |
| C06 | C17 | N21 | 108.2° | 109.5° |
| C17 | C06 | H4 | 110.8° | 109.5° |
| C06 | C17 | H11 | 109.0° | 109.5° |
| C06 | O07 | C08 | 118.3° | 114.0° |
| O07 | C06 | H4 | 112.7° | 109.5° |
| N61 | C62 | N63 | 115.2° | 120.9° |
| C62 | N61 | C66 | 122.7° | 120.7° |
| C62 | N63 | C64 | 120.2° | 120.3° |
| C62 | N63 | H72 | 119.9° | 119.9° |
| N61 | C66 | C65 | 122.4° | 119.6° |
| N61 | C66 | H60 | 118.8° | 120.2° |
| C17 | N21 | C22 | 109.4° | 111.0° |
| N21 | C17 | H11 | 109.9° | 109.5° |
| C17 | N21 | H64 | 109.5° | 111.0° |
| O07 | C08 | C15 | 107.0° | 110.6° |
| O07 | C08 | O09 | 110.1° | 110.6° |
| O07 | C08 | H5 | 112.2° | 110.7° |
| N37 | C35 | N34 | 120.1° | 120.0° |
| N37 | C35 | N36 | 120.1° | 120.0° |
| C35 | N37 | H70 | 112.0° | 120.0° |
| C15 | C08 | O09 | 104.6° | 103.5° |
| C08 | C15 | O16 | 108.8° | 110.9° |
| C08 | C15 | C13 | 99.3° | 102.0° |
| C15 | C08 | H5 | 110.5° | 110.6° |
| C08 | C15 | H10 | 112.4° | 110.9° |
| C08 | O09 | C10 | 109.1° | 106.9° |
| O09 | C08 | H5 | 112.1° | 110.6° |
| C66 | C65 | C64 | 119.7° | 119.2° |
| C66 | C65 | H59 | 120.2° | 120.4° |
| C65 | C66 | H60 | 118.8° | 120.2° |
| N63 | C64 | C65 | 119.8° | 119.3° |
| N63 | C64 | O67 | 119.8° | 120.3° |
| C64 | N63 | H72 | 119.9° | 119.8° |
| N21 | C22 | C23 | 107.9° | 109.4° |
| N21 | C22 | H12 | 109.9° | 109.5° |
| N21 | C22 | H13 | 109.9° | 109.5° |
| C22 | N21 | H64 | 109.5° | 111.0° |
| O16 | C15 | C13 | 108.3° | 110.9° |
| O16 | C15 | H10 | 114.4° | 110.8° |
| C15 | O16 | H76 | 109.5° | 114.1° |
| C15 | C13 | C10 | 98.0° | 104.2° |
| C15 | C13 | O14 | 110.1° | 110.5° |
| C15 | C13 | H9 | 111.9° | 110.6° |
| C13 | C15 | H10 | 112.6° | 110.9° |
| O56 | C29 | N28 | 118.8° | 120.0° |
| O56 | C29 | C30 | 119.3° | 120.0° |
| O09 | C10 | C13 | 104.0° | 107.3° |
| O09 | C10 | C11 | 112.2° | 109.9° |
| O09 | C10 | H6 | 111.1° | 110.0° |
| N34 | C35 | N36 | 119.8° | 120.0° |
| C35 | N34 | C33 | 119.8° | 120.0° |
| C35 | N34 | H67 | 120.1° | 120.0° |
| C35 | N36 | H68 | 120.0° | 120.1° |
| C35 | N36 | H69 | 120.0° | 120.0° |
| C65 | C64 | O67 | 120.4° | 120.3° |
| C64 | C65 | H59 | 120.2° | 120.4° |
| C22 | C23 | C24 | 119.2° | 120.0° |
| C22 | C23 | C58 | 119.4° | 120.0° |
| C23 | C22 | H12 | 109.8° | 109.5° |
| C23 | C22 | H13 | 109.9° | 109.5° |
| C23 | C24 | C25 | 120.9° | 120.0° |
| C24 | C23 | C58 | 121.4° | 120.0° |
| C23 | C24 | H14 | 119.5° | 120.0° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C25 | C24 | H14 | 119.5° | 120.0° |
| C24 | C25 | H15 | 120.1° | 120.1° |
| N34 | C33 | C32 | 110.8° | 109.5° |
| N34 | C33 | H23 | 109.1° | 109.5° |
| N34 | C33 | H24 | 109.1° | 109.5° |
| C33 | N34 | H67 | 120.1° | 120.1° |
| C23 | C58 | C57 | 120.3° | 120.0° |
| C23 | C58 | H57 | 119.8° | 120.0° |
| N28 | C29 | C30 | 121.8° | 120.0° |
| C29 | N28 | C27 | 123.4° | 120.0° |
| C29 | N28 | H66 | 118.3° | 120.0° |
| C29 | C30 | N38 | 109.0° | 109.5° |
| C29 | C30 | C31 | 110.5° | 109.5° |
| C29 | C30 | H18 | 109.3° | 109.5° |
| N28 | C27 | C26 | 103.1° | 109.5° |
| N28 | C27 | H16 | 111.0° | 109.5° |
| N28 | C27 | H17 | 111.0° | 109.5° |
| C27 | N28 | H66 | 118.3° | 120.0° |
| C25 | C26 | C57 | 119.7° | 120.0° |
| C25 | C26 | C27 | 118.8° | 120.0° |
| C26 | C25 | H15 | 120.1° | 120.0° |
| C10 | C13 | O14 | 110.4° | 110.5° |
| C13 | C10 | C11 | 110.3° | 109.9° |
| C13 | C10 | H6 | 109.7° | 109.9° |
| C10 | C13 | H9 | 111.8° | 110.4° |
| O14 | C13 | H9 | 113.7° | 110.4° |
| C13 | O14 | H75 | 109.5° | 114.0° |
| C10 | C11 | N12 | 111.9° | 109.5° |
| C11 | C10 | H6 | 109.5° | 109.8° |
| C10 | C11 | H7 | 108.9° | 109.4° |
| C10 | C11 | H8 | 108.8° | 109.4° |
| C58 | C57 | C26 | 117.8° | 120.0° |
| C58 | C57 | H56 | 121.1° | 120.0° |
| C57 | C58 | H57 | 119.8° | 120.1° |
| C57 | C26 | C27 | 121.4° | 120.0° |
| C26 | C57 | H56 | 121.1° | 120.0° |
| C26 | C27 | H16 | 111.0° | 109.5° |
| C26 | C27 | H17 | 111.0° | 109.5° |
| C33 | C32 | C31 | 111.0° | 109.5° |
| C33 | C32 | H21 | 109.1° | 109.5° |
| C33 | C32 | H22 | 109.1° | 109.5° |
| C32 | C33 | H23 | 109.2° | 109.5° |
| C32 | C33 | H24 | 109.1° | 109.5° |
| C30 | N38 | C39 | 120.0° | 120.0° |
| N38 | C30 | C31 | 108.5° | 109.5° |
| N38 | C30 | H18 | 110.2° | 109.5° |
| C30 | N38 | H71 | 120.0° | 120.0° |
| N38 | C39 | O55 | 119.4° | 120.0° |
| N38 | C39 | C40 | 121.4° | 120.0° |
| C39 | N38 | H71 | 120.0° | 120.0° |
| N12 | C11 | H7 | 108.9° | 109.5° |
| N12 | C11 | H8 | 108.9° | 109.5° |
| C11 | N12 | H61 | 109.5° | 111.0° |
| C11 | N12 | H62 | 109.5° | 111.0° |
| C30 | C31 | C32 | 113.1° | 109.5° |
| C31 | C30 | H18 | 109.3° | 109.5° |
| C30 | C31 | H19 | 108.6° | 109.5° |
| C30 | C31 | H20 | 108.6° | 109.5° |
| C32 | C31 | H19 | 108.6° | 109.5° |
| C32 | C31 | H20 | 108.6° | 109.5° |
| C31 | C32 | H21 | 109.1° | 109.5° |
| C31 | C32 | H22 | 109.1° | 109.5° |
| O55 | C39 | C40 | 119.2° | 120.0° |
| C39 | C40 | C41 | 114.2° | 109.5° |
| C39 | C40 | H25 | 108.2° | 109.5° |
| C39 | C40 | H26 | 108.3° | 109.5° |
| C40 | C41 | C42 | 112.4° | 109.5° |
| C41 | C40 | H25 | 108.3° | 109.5° |
| C41 | C40 | H26 | 108.3° | 109.4° |
| C40 | C41 | H27 | 108.7° | 109.5° |
| C40 | C41 | H28 | 108.7° | 109.4° |
| C41 | C42 | C43 | 113.0° | 109.5° |
| C42 | C41 | H27 | 108.7° | 109.5° |
| C42 | C41 | H28 | 108.7° | 109.5° |
| C41 | C42 | H29 | 108.6° | 109.5° |
| C41 | C42 | H30 | 108.6° | 109.4° |
| C42 | C43 | C44 | 113.7° | 109.5° |
| C43 | C42 | H29 | 108.6° | 109.5° |
| C43 | C42 | H30 | 108.6° | 109.5° |
| C42 | C43 | H31 | 108.4° | 109.5° |
| C42 | C43 | H32 | 108.4° | 109.5° |
| C43 | C44 | C45 | 112.1° | 109.5° |
| C44 | C43 | H31 | 108.4° | 109.5° |
| C44 | C43 | H32 | 108.4° | 109.5° |
| C43 | C44 | H33 | 108.8° | 109.4° |
| C43 | C44 | H34 | 108.8° | 109.5° |
| C44 | C45 | C46 | 113.1° | 109.5° |
| C45 | C44 | H33 | 108.8° | 109.5° |
| C45 | C44 | H34 | 108.8° | 109.5° |
| C44 | C45 | H35 | 108.5° | 109.5° |
| C44 | C45 | H36 | 108.5° | 109.5° |
| C45 | C46 | C47 | 113.1° | 109.5° |
| C46 | C45 | H35 | 108.6° | 109.4° |
| C46 | C45 | H36 | 108.6° | 109.5° |
| C45 | C46 | H37 | 108.5° | 109.5° |
| C45 | C46 | H38 | 108.5° | 109.5° |
| C46 | C47 | C48 | 114.2° | 109.5° |
| C47 | C46 | H37 | 108.5° | 109.5° |
| C47 | C46 | H38 | 108.5° | 109.4° |
| C46 | C47 | H39 | 108.3° | 109.5° |
| C46 | C47 | H40 | 108.2° | 109.5° |
| C47 | C48 | C49 | 112.2° | 109.5° |
| C48 | C47 | H39 | 108.3° | 109.4° |
| C48 | C47 | H40 | 108.3° | 109.5° |
| C47 | C48 | H41 | 108.8° | 109.5° |
| C47 | C48 | H42 | 108.8° | 109.5° |
| C48 | C49 | C50 | 113.2° | 109.5° |
| C49 | C48 | H41 | 108.8° | 109.5° |
| C49 | C48 | H42 | 108.8° | 109.5° |
| C48 | C49 | H43 | 108.5° | 109.5° |
| C48 | C49 | H44 | 108.5° | 109.5° |
| C49 | C50 | C51 | 112.7° | 109.5° |
| C50 | C49 | H43 | 108.5° | 109.5° |
| C50 | C49 | H44 | 108.5° | 109.5° |
| C49 | C50 | H45 | 108.7° | 109.5° |
| C49 | C50 | H46 | 108.7° | 109.5° |
| C50 | C51 | C52 | 113.0° | 109.5° |
| C51 | C50 | H45 | 108.7° | 109.5° |
| C51 | C50 | H46 | 108.7° | 109.5° |
| C50 | C51 | H47 | 108.6° | 109.5° |
| C50 | C51 | H48 | 108.6° | 109.5° |
| C51 | C52 | C53 | 112.4° | 109.5° |
| C52 | C51 | H47 | 108.6° | 109.5° |
| C52 | C51 | H48 | 108.6° | 109.5° |
| C51 | C52 | H49 | 108.7° | 109.5° |
| C51 | C52 | H50 | 108.7° | 109.5° |
| C52 | C53 | C54 | 112.3° | 109.5° |
| C53 | C52 | H49 | 108.7° | 109.5° |
| C53 | C52 | H50 | 108.7° | 109.5° |
| C52 | C53 | H51 | 108.8° | 109.5° |
| C52 | C53 | H52 | 108.8° | 109.5° |
| C54 | C53 | H51 | 108.8° | 109.5° |
| C54 | C53 | H52 | 108.8° | 109.5° |
| C53 | C54 | H53 | 109.5° | 109.4° |
| C53 | C54 | H54 | 109.5° | 109.5° |
| C53 | C54 | H55 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.5° |
| H21 | C32 | H22 | 109.4° | 109.4° |
| H23 | C33 | H24 | 109.5° | 109.5° |
| H25 | C40 | H26 | 109.5° | 109.4° |
| H27 | C41 | H28 | 109.5° | 109.5° |
| H29 | C42 | H30 | 109.5° | 109.5° |
| H31 | C43 | H32 | 109.5° | 109.5° |
| H33 | C44 | H34 | 109.5° | 109.4° |
| H35 | C45 | H36 | 109.5° | 109.5° |
| H37 | C46 | H38 | 109.5° | 109.5° |
| H39 | C47 | H40 | 109.5° | 109.5° |
| H41 | C48 | H42 | 109.5° | 109.4° |
| H43 | C49 | H44 | 109.5° | 109.4° |
| H45 | C50 | H46 | 109.4° | 109.5° |
| H47 | C51 | H48 | 109.5° | 109.5° |
| H49 | C52 | H50 | 109.4° | 109.4° |
| H51 | C53 | H52 | 109.4° | 109.4° |
| H53 | C54 | H54 | 109.5° | 109.5° |
| H53 | C54 | H55 | 109.5° | 109.5° |
| H54 | C54 | H55 | 109.4° | 109.5° |
| H61 | N12 | H62 | 109.5° | 111.0° |
| H68 | N36 | H69 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O04 | 37.9° | 20.4° |
| O01 | C02 | C03 | C60 | 115.3° | 118.2° |
| O01 | C02 | C03 | H1 | 125.9° | 123.6° |
| O01 | C02 | C60 | H1 | 125.3° | 123.6° |
| O01 | C02 | C03 | C05 | 78.2° | 139.1° |
| O01 | C02 | C60 | O59 | 90.1° | 155.2° |
| O01 | C02 | C60 | N61 | 151.8° | 86.3° |
| O01 | C02 | C03 | H2 | 164.0° | 102.3° |
| O01 | C02 | C60 | H58 | 30.2° | 36.7° |
| O04 | C03 | C02 | C05 | 116.1° | 118.7° |
| O04 | C03 | C02 | H2 | 126.1° | 122.7° |
| O04 | C03 | C02 | C60 | 153.2° | 97.8° |
| O04 | C03 | C05 | H2 | 125.9° | 122.6° |
| O04 | C03 | C05 | O59 | 153.2° | 120.7° |
| O04 | C03 | C05 | C06 | 89.9° | 119.8° |
| O04 | C03 | C02 | H1 | 88.0° | 144.0° |
| O04 | C03 | C05 | H3 | 32.3° | 1.3° |
| C03 | C02 | C60 | H1 | 118.8° | 118.2° |
| C02 | C03 | C05 | H2 | 117.7° | 118.7° |
| C02 | C03 | C05 | O59 | 36.8° | 2.0° |
| C02 | C03 | C05 | C06 | 153.7° | 121.5° |
| C03 | C02 | C60 | O59 | 25.8° | 37.0° |
| C03 | C02 | C60 | N61 | 92.3° | 155.6° |
| C02 | C03 | C05 | H3 | 84.0° | 117.4° |
| C03 | C02 | C60 | H58 | 146.1° | 81.5° |
| C03 | C02 | O01 | H73 | 180.0° | 180.0° |
| C02 | C03 | O04 | H74 | 180.0° | 61.5° |
| C60 | C02 | C03 | C05 | 37.0° | 20.9° |
| C02 | C60 | O59 | C05 | 2.6° | 40.1° |
| C02 | C60 | O59 | N61 | 118.3° | 118.5° |
| C02 | C60 | O59 | H58 | 119.4° | 118.5° |
| C02 | C60 | N61 | H58 | 121.0° | 122.9° |
| C02 | C60 | N61 | C62 | 91.4° | 115.0° |
| C02 | C60 | N61 | C66 | 88.4° | 65.0° |
| C60 | C02 | C03 | H2 | 80.7° | 139.5° |
| C60 | C02 | O01 | H73 | 69.1° | 67.3° |
| C03 | C05 | O59 | C06 | 118.6° | 119.5° |
| C03 | C05 | O59 | H3 | 119.8° | 119.4° |
| C03 | C05 | C06 | H3 | 122.3° | 121.0° |
| C03 | C05 | O59 | C60 | 21.9° | 26.5° |
| C03 | C05 | C06 | C17 | 165.0° | 62.4° |
| C03 | C05 | C06 | O07 | 50.7° | 177.5° |
| C05 | C03 | C02 | H1 | 155.8° | 97.3° |
| C03 | C05 | C06 | H4 | 73.9° | 57.5° |
| C05 | C03 | O04 | H74 | 70.0° | 176.2° |
| O20 | C18 | O19 | C17 | 179.8° | 180.0° |
| O20 | C18 | C17 | C06 | 62.8° | 120.0° |
| O20 | C18 | C17 | N21 | 56.7° | 0.0° |
| O20 | C18 | C17 | H11 | 177.2° | 120.0° |
| O20 | C18 | O19 | H77 | 0.0° | 0.0° |
| O59 | C05 | C06 | H3 | 122.6° | 121.1° |
| C05 | O59 | C60 | N61 | 115.7° | 158.6° |
| O59 | C05 | C06 | C17 | 49.8° | 179.7° |
| O59 | C05 | C06 | O07 | 64.4° | 59.6° |
| O59 | C05 | C03 | H2 | 80.9° | 116.7° |
| O59 | C05 | C06 | H4 | 170.9° | 60.4° |
| C05 | O59 | C60 | H58 | 122.0° | 78.4° |
| C06 | C05 | O59 | C60 | 140.5° | 146.0° |
| C05 | C06 | C17 | C18 | 57.5° | 175.0° |
| C05 | C06 | C17 | O07 | 116.4° | 120.0° |
| C05 | C06 | C17 | H4 | 121.1° | 119.9° |
| C05 | C06 | O07 | H4 | 123.6° | 120.0° |
| C05 | C06 | C17 | N21 | 178.1° | 55.1° |
| C05 | C06 | O07 | C08 | 113.3° | 96.0° |
| C06 | C05 | C03 | H2 | 36.0° | 2.8° |
| C05 | C06 | C17 | H11 | 62.4° | 65.0° |
| O59 | C60 | N61 | H58 | 122.7° | 123.0° |
| O59 | C60 | N61 | C62 | 152.4° | 131.0° |
| O59 | C60 | N61 | C66 | 27.8° | 49.0° |
| O59 | C60 | C02 | H1 | 144.6° | 81.2° |
| C60 | O59 | C05 | H3 | 97.9° | 92.9° |
| C60 | N61 | C62 | O68 | 0.5° | 0.2° |
| C60 | N61 | C62 | C66 | 179.8° | 180.0° |
| C60 | N61 | C62 | N63 | 179.8° | 180.0° |
| C60 | N61 | C66 | C65 | 179.6° | 180.0° |
| N61 | C60 | C02 | H1 | 26.6° | 37.3° |
| C60 | N61 | C66 | H60 | 0.4° | 0.1° |
| O19 | C18 | C17 | C06 | 117.3° | 60.0° |
| O19 | C18 | C17 | N21 | 123.1° | 180.0° |
| O19 | C18 | C17 | H11 | 2.6° | 60.0° |
| O68 | C62 | N61 | N63 | 179.7° | 179.8° |
| O68 | C62 | N61 | C66 | 179.8° | 179.8° |
| O68 | C62 | N63 | C64 | 179.8° | 179.7° |
| O68 | C62 | N63 | H72 | 0.1° | 0.3° |
| C18 | C17 | C06 | N21 | 120.6° | 120.0° |
| C18 | C17 | C06 | H11 | 119.9° | 120.0° |
| C18 | C17 | C06 | O07 | 173.9° | 55.0° |
| C18 | C17 | N21 | H11 | 119.8° | 120.0° |
| C18 | C17 | N21 | C22 | 86.1° | 85.0° |
| C18 | C17 | C06 | H4 | 63.7° | 65.0° |
| C18 | C17 | N21 | H64 | 33.8° | 38.9° |
| C17 | C18 | O19 | H77 | 179.9° | 179.9° |
| C17 | C06 | O07 | H4 | 121.2° | 120.0° |
| C06 | C17 | N21 | H11 | 118.9° | 120.0° |
| C17 | C06 | O07 | C08 | 131.5° | 144.0° |
| C06 | C17 | N21 | C22 | 152.6° | 155.0° |
| C17 | C06 | C05 | H3 | 72.8° | 58.6° |
| C06 | C17 | N21 | H64 | 87.4° | 81.1° |
| O07 | C06 | C17 | N21 | 65.5° | 65.0° |
| C06 | O07 | C08 | C15 | 149.6° | 168.9° |
| C06 | O07 | C08 | O09 | 97.3° | 77.0° |
| O07 | C06 | C05 | H3 | 173.0° | 61.4° |
| C06 | O07 | C08 | H5 | 28.3° | 46.0° |
| O07 | C06 | C17 | H11 | 54.0° | 175.0° |
| C62 | N61 | C66 | C65 | 0.1° | 0.0° |
| N61 | C62 | N63 | C64 | 0.1° | 0.0° |
| C62 | N61 | C60 | H58 | 29.7° | 8.0° |
| C62 | N61 | C66 | H60 | 179.9° | 179.9° |
| N61 | C62 | N63 | H72 | 179.9° | 180.0° |
| N63 | C62 | N61 | C66 | 0.0° | 0.0° |
| C62 | N63 | C64 | H72 | 180.0° | 180.0° |
| C62 | N63 | C64 | C65 | 0.0° | 0.0° |
| C62 | N63 | C64 | O67 | 180.0° | 179.9° |
| N61 | C66 | C65 | H60 | 180.0° | 179.9° |
| N61 | C66 | C65 | C64 | 0.2° | 0.0° |
| C66 | N61 | C60 | H58 | 150.6° | 172.0° |
| N61 | C66 | C65 | H59 | 179.8° | 179.9° |
| C17 | N21 | C22 | H64 | 120.0° | 124.0° |
| C17 | N21 | C22 | C23 | 149.9° | 180.0° |
| N21 | C17 | C06 | H4 | 57.0° | 175.0° |
| C17 | N21 | C22 | H12 | 90.4° | 60.0° |
| C17 | N21 | C22 | H13 | 30.1° | 60.0° |
| O07 | C08 | C15 | O09 | 116.8° | 118.5° |
| O07 | C08 | C15 | H5 | 122.4° | 123.0° |
| O07 | C08 | O09 | H5 | 125.6° | 123.0° |
| O07 | C08 | C15 | O16 | 167.8° | 86.2° |
| O07 | C08 | C15 | C13 | 79.2° | 155.5° |
| O07 | C08 | O09 | C10 | 103.7° | 158.5° |
| C08 | O07 | C06 | H4 | 10.3° | 24.0° |
| O07 | C08 | C15 | H10 | 40.0° | 37.4° |
| N37 | C35 | N34 | N36 | 179.7° | 180.0° |
| N37 | C35 | N34 | C33 | 179.8° | 180.0° |
| N37 | C35 | N34 | H67 | 0.2° | 0.0° |
| N37 | C35 | N36 | H68 | 179.7° | 180.0° |
| N37 | C35 | N36 | H69 | 0.3° | 0.0° |
| C15 | C08 | O09 | H5 | 119.7° | 118.5° |
| C08 | C15 | O16 | C13 | 107.0° | 112.7° |
| C08 | C15 | O16 | H10 | 126.6° | 123.7° |
| C08 | C15 | C13 | H10 | 119.0° | 118.2° |
| C15 | C08 | O09 | C10 | 10.9° | 40.0° |
| C08 | C15 | C13 | C10 | 47.8° | 20.9° |
| C08 | C15 | C13 | O14 | 163.0° | 97.8° |
| C08 | C15 | C13 | H9 | 69.5° | 139.6° |
| C08 | C15 | O16 | H76 | 180.0° | 61.5° |
| O09 | C08 | C15 | O16 | 75.4° | 155.3° |
| O09 | C08 | C15 | C13 | 37.7° | 37.0° |
| C08 | O09 | C10 | C13 | 20.4° | 26.5° |
| C08 | O09 | C10 | C11 | 139.6° | 146.0° |
| C08 | O09 | C10 | H6 | 97.4° | 93.0° |
| O09 | C08 | C15 | H10 | 156.8° | 81.1° |
| C66 | C65 | C64 | N63 | 0.2° | 0.1° |
| C66 | C65 | C64 | H59 | 180.0° | 179.9° |
| C66 | C65 | C64 | O67 | 179.9° | 180.0° |
| N63 | C64 | C65 | O67 | 180.0° | 179.9° |
| N63 | C64 | C65 | H59 | 179.8° | 180.0° |
| N21 | C22 | C23 | H12 | 119.8° | 120.0° |
| N21 | C22 | C23 | H13 | 119.7° | 120.0° |
| N21 | C22 | C23 | C24 | 114.3° | 89.8° |
| N21 | C22 | C23 | C58 | 65.2° | 90.1° |
| C22 | N21 | C17 | H11 | 33.7° | 35.0° |
| N21 | C22 | H12 | H13 | 120.8° | 120.0° |
| O16 | C15 | C13 | H10 | 127.5° | 123.6° |
| O16 | C15 | C13 | C10 | 65.6° | 139.1° |
| O16 | C15 | C13 | O14 | 49.6° | 20.3° |
| O16 | C15 | C08 | H5 | 45.4° | 36.7° |
| O16 | C15 | C13 | H9 | 177.0° | 102.2° |
| C15 | C13 | C10 | O09 | 43.0° | 2.0° |
| C15 | C13 | C10 | O14 | 114.9° | 118.7° |
| C15 | C13 | C10 | H9 | 117.5° | 118.8° |
| C15 | C13 | O14 | H9 | 126.4° | 122.7° |
| C15 | C13 | C10 | C11 | 163.5° | 121.4° |
| C13 | C15 | C08 | H5 | 158.5° | 81.5° |
| C15 | C13 | C10 | H6 | 75.8° | 117.6° |
| C15 | C13 | O14 | H75 | 180.0° | 65.2° |
| C13 | C15 | O16 | H76 | 73.0° | 174.1° |
| O56 | C29 | N28 | C30 | 178.9° | 179.9° |
| O56 | C29 | N28 | C27 | 179.9° | 0.1° |
| O56 | C29 | C30 | N38 | 36.0° | 0.0° |
| O56 | C29 | C30 | C31 | 83.1° | 120.0° |
| O56 | C29 | C30 | H18 | 156.6° | 120.0° |
| O56 | C29 | N28 | H66 | 0.1° | 179.9° |
| O09 | C10 | C13 | C11 | 120.5° | 119.5° |
| O09 | C10 | C13 | H6 | 118.9° | 119.5° |
| O09 | C10 | C13 | O14 | 158.0° | 120.7° |
| O09 | C10 | C11 | H6 | 123.9° | 121.1° |
| O09 | C10 | C11 | N12 | 11.1° | 66.8° |
| C10 | O09 | C08 | H5 | 130.6° | 78.5° |
| O09 | C10 | C11 | H7 | 109.3° | 173.2° |
| O09 | C10 | C11 | H8 | 131.5° | 53.2° |
| O09 | C10 | C13 | H9 | 74.5° | 116.8° |
| C35 | N34 | C33 | H67 | 180.0° | 180.0° |
| C35 | N34 | C33 | C32 | 167.8° | 180.0° |
| C35 | N34 | C33 | H23 | 47.6° | 60.0° |
| C35 | N34 | C33 | H24 | 72.0° | 60.0° |
| N34 | C35 | N36 | H68 | 0.0° | 0.0° |
| N34 | C35 | N36 | H69 | 180.0° | 180.0° |
| N34 | C35 | N37 | H70 | 179.7° | 179.9° |
| N36 | C35 | N34 | C33 | 0.5° | 0.0° |
| N36 | C35 | N34 | H67 | 179.5° | 180.0° |
| C35 | N36 | H68 | H69 | 180.0° | 180.0° |
| N36 | C35 | N37 | H70 | 0.0° | 0.1° |
| C64 | C65 | C66 | H60 | 179.8° | 179.9° |
| C65 | C64 | N63 | H72 | 180.0° | 179.9° |
| C22 | C23 | C24 | C58 | 179.4° | 179.8° |
| C22 | C23 | C24 | C25 | 179.7° | 180.0° |
| C22 | C23 | C58 | C57 | 179.7° | 179.8° |
| C23 | C22 | H12 | H13 | 120.7° | 120.0° |
| C22 | C23 | C24 | H14 | 0.3° | 0.0° |
| C22 | C23 | C58 | H57 | 0.3° | 0.1° |
| C23 | C22 | N21 | H64 | 29.9° | 56.1° |
| O67 | C64 | C65 | H59 | 0.1° | 0.1° |
| O67 | C64 | N63 | H72 | 0.1° | 0.0° |
| C23 | C24 | C25 | H14 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.0° |
| C24 | C23 | C58 | C57 | 0.3° | 0.4° |
| C24 | C23 | C22 | H12 | 126.0° | 30.2° |
| C24 | C23 | C22 | H13 | 5.5° | 150.2° |
| C23 | C24 | C25 | H15 | 179.6° | 180.0° |
| C24 | C23 | C58 | H57 | 179.7° | 179.7° |
| C25 | C24 | C23 | C58 | 0.3° | 0.2° |
| C24 | C25 | C26 | H15 | 180.0° | 180.0° |
| C24 | C25 | C26 | C57 | 1.0° | 0.1° |
| C24 | C25 | C26 | C27 | 179.2° | 180.0° |
| N34 | C33 | C32 | H23 | 120.2° | 120.0° |
| N34 | C33 | C32 | H24 | 120.2° | 120.0° |
| N34 | C33 | C32 | C31 | 60.8° | 180.0° |
| N34 | C33 | C32 | H21 | 178.9° | 60.0° |
| N34 | C33 | C32 | H22 | 59.4° | 60.0° |
| N34 | C33 | H23 | H24 | 119.4° | 120.0° |
| C23 | C58 | C57 | H57 | 180.0° | 179.8° |
| C23 | C58 | C57 | C26 | 0.3° | 0.4° |
| C58 | C23 | C22 | H12 | 54.6° | 150.0° |
| C58 | C23 | C22 | H13 | 175.1° | 30.0° |
| C58 | C23 | C24 | H14 | 179.7° | 179.8° |
| C23 | C58 | C57 | H56 | 179.7° | 179.8° |
| C29 | N28 | C27 | H66 | 180.0° | 179.9° |
| C29 | N28 | C27 | C26 | 161.6° | 179.9° |
| N28 | C29 | C30 | N38 | 142.9° | 179.9° |
| N28 | C29 | C30 | C31 | 98.0° | 60.0° |
| C29 | N28 | C27 | H16 | 79.5° | 60.0° |
| C29 | N28 | C27 | H17 | 42.6° | 59.9° |
| N28 | C29 | C30 | H18 | 22.3° | 59.9° |
| C30 | C29 | N28 | C27 | 1.2° | 180.0° |
| C29 | C30 | N38 | C31 | 120.4° | 120.0° |
| C29 | C30 | N38 | H18 | 119.9° | 120.0° |
| C29 | C30 | N38 | C39 | 171.2° | 155.0° |
| C29 | C30 | C31 | H18 | 120.3° | 120.0° |
| C29 | C30 | C31 | C32 | 32.2° | 175.0° |
| C29 | C30 | C31 | H19 | 152.7° | 65.0° |
| C29 | C30 | C31 | H20 | 88.4° | 55.0° |
| C30 | C29 | N28 | H66 | 178.8° | 0.1° |
| C29 | C30 | N38 | H71 | 8.8° | 25.1° |
| N28 | C27 | C26 | C25 | 76.7° | 90.0° |
| N28 | C27 | C26 | C57 | 101.5° | 89.9° |
| N28 | C27 | C26 | H16 | 119.0° | 120.0° |
| N28 | C27 | C26 | H17 | 119.0° | 120.0° |
| N28 | C27 | H16 | H17 | 122.9° | 120.0° |
| C25 | C26 | C57 | C58 | 0.9° | 0.1° |
| C25 | C26 | C57 | C27 | 178.1° | 179.9° |
| C26 | C25 | C24 | H14 | 179.6° | 180.0° |
| C25 | C26 | C27 | H16 | 42.3° | 150.0° |
| C25 | C26 | C27 | H17 | 164.3° | 30.0° |
| C25 | C26 | C57 | H56 | 179.0° | 180.0° |
| C10 | C13 | O14 | H9 | 126.5° | 122.5° |
| C13 | C10 | C11 | H6 | 120.7° | 121.0° |
| C13 | C10 | C11 | N12 | 104.3° | 175.3° |
| C13 | C10 | C11 | H7 | 135.3° | 55.3° |
| C13 | C10 | C11 | H8 | 16.1° | 64.7° |
| C10 | C13 | C15 | H10 | 166.9° | 97.3° |
| C10 | C13 | O14 | H75 | 73.0° | 180.0° |
| O14 | C13 | C10 | C11 | 81.5° | 119.8° |
| O14 | C13 | C10 | H6 | 39.1° | 1.2° |
| O14 | C13 | C15 | H10 | 77.9° | 144.0° |
| C10 | C11 | N12 | H7 | 120.4° | 120.0° |
| C10 | C11 | N12 | H8 | 120.4° | 120.0° |
| C10 | C11 | H7 | H8 | 118.8° | 119.9° |
| C11 | C10 | C13 | H9 | 46.1° | 2.7° |
| C10 | C11 | N12 | H61 | 180.0° | 56.1° |
| C10 | C11 | N12 | H62 | 60.0° | 180.0° |
| C58 | C57 | C26 | H56 | 180.0° | 179.8° |
| C58 | C57 | C26 | C27 | 179.1° | 179.8° |
| C57 | C26 | C25 | H15 | 179.0° | 180.0° |
| C57 | C26 | C27 | H16 | 139.5° | 30.1° |
| C57 | C26 | C27 | H17 | 17.5° | 150.1° |
| C26 | C57 | C58 | H57 | 179.7° | 179.8° |
| C27 | C26 | C25 | H15 | 0.8° | 0.0° |
| C26 | C27 | H16 | H17 | 122.9° | 120.0° |
| C27 | C26 | C57 | H56 | 0.9° | 0.0° |
| C26 | C27 | N28 | H66 | 18.4° | 0.1° |
| C33 | C32 | C31 | C30 | 138.8° | 180.0° |
| C33 | C32 | C31 | H21 | 120.2° | 120.0° |
| C33 | C32 | C31 | H22 | 120.2° | 120.0° |
| C33 | C32 | C31 | H19 | 100.6° | 60.0° |
| C33 | C32 | C31 | H20 | 18.3° | 60.0° |
| C33 | C32 | H21 | H22 | 119.3° | 120.0° |
| C32 | C33 | H23 | H24 | 119.4° | 120.0° |
| C32 | C33 | N34 | H67 | 12.2° | 0.0° |
| C30 | N38 | C39 | H71 | 180.0° | 179.9° |
| N38 | C30 | C31 | H18 | 120.2° | 120.0° |
| N38 | C30 | C31 | C32 | 151.6° | 65.0° |
| C30 | N38 | C39 | O55 | 179.9° | 0.0° |
| C30 | N38 | C39 | C40 | 0.5° | 180.0° |
| N38 | C30 | C31 | H19 | 87.9° | 55.0° |
| N38 | C30 | C31 | H20 | 31.1° | 175.0° |
| C39 | N38 | C30 | C31 | 68.4° | 85.0° |
| N38 | C39 | O55 | C40 | 179.6° | 180.0° |
| N38 | C39 | C40 | C41 | 86.7° | 180.0° |
| C39 | N38 | C30 | H18 | 51.3° | 35.0° |
| N38 | C39 | C40 | H25 | 152.6° | 60.0° |
| N38 | C39 | C40 | H26 | 34.0° | 60.0° |
| N12 | C11 | C10 | H6 | 135.0° | 54.3° |
| N12 | C11 | H7 | H8 | 118.9° | 120.0° |
| C11 | N12 | H61 | H62 | 120.0° | 123.9° |
| C30 | C31 | C32 | H19 | 120.5° | 120.0° |
| C30 | C31 | C32 | H20 | 120.6° | 120.0° |
| C30 | C31 | H19 | H20 | 118.4° | 120.0° |
| C30 | C31 | C32 | H21 | 100.9° | 60.0° |
| C30 | C31 | C32 | H22 | 18.6° | 60.0° |
| C31 | C30 | N38 | H71 | 111.6° | 95.0° |
| C32 | C31 | C30 | H18 | 88.2° | 55.0° |
| C32 | C31 | H19 | H20 | 118.3° | 120.0° |
| C31 | C32 | H21 | H22 | 119.3° | 120.0° |
| C31 | C32 | C33 | H23 | 59.4° | 60.0° |
| C31 | C32 | C33 | H24 | 179.0° | 60.0° |
| O55 | C39 | C40 | C41 | 93.7° | 0.0° |
| O55 | C39 | C40 | H25 | 27.0° | 120.0° |
| O55 | C39 | C40 | H26 | 145.6° | 120.0° |
| O55 | C39 | N38 | H71 | 0.1° | 180.0° |
| C39 | C40 | C41 | H25 | 120.7° | 120.0° |
| C39 | C40 | C41 | H26 | 120.7° | 120.0° |
| C39 | C40 | C41 | C42 | 161.1° | 180.0° |
| C39 | C40 | H25 | H26 | 117.8° | 120.0° |
| C39 | C40 | C41 | H27 | 78.5° | 60.0° |
| C39 | C40 | C41 | H28 | 40.6° | 60.0° |
| C40 | C39 | N38 | H71 | 179.5° | 0.0° |
| C40 | C41 | C42 | H27 | 120.4° | 120.1° |
| C40 | C41 | C42 | H28 | 120.4° | 119.9° |
| C40 | C41 | C42 | C43 | 174.6° | 180.0° |
| C41 | C40 | H25 | H26 | 117.9° | 119.9° |
| C40 | C41 | H27 | H28 | 118.6° | 119.9° |
| C40 | C41 | C42 | H29 | 54.1° | 60.0° |
| C40 | C41 | C42 | H30 | 64.8° | 60.1° |
| C41 | C42 | C43 | H29 | 120.5° | 120.0° |
| C41 | C42 | C43 | H30 | 120.5° | 119.9° |
| C41 | C42 | C43 | C44 | 166.2° | 180.0° |
| C42 | C41 | C40 | H25 | 40.4° | 59.9° |
| C42 | C41 | C40 | H26 | 78.2° | 60.0° |
| C42 | C41 | H27 | H28 | 118.7° | 120.0° |
| C41 | C42 | H29 | H30 | 118.4° | 120.0° |
| C41 | C42 | C43 | H31 | 73.1° | 60.0° |
| C41 | C42 | C43 | H32 | 45.6° | 60.0° |
| C42 | C43 | C44 | H31 | 120.6° | 120.0° |
| C42 | C43 | C44 | H32 | 120.6° | 120.0° |
| C42 | C43 | C44 | C45 | 177.1° | 180.0° |
| C43 | C42 | C41 | H27 | 64.9° | 59.9° |
| C43 | C42 | C41 | H28 | 54.2° | 60.1° |
| C43 | C42 | H29 | H30 | 118.4° | 120.0° |
| C42 | C43 | H31 | H32 | 118.0° | 120.0° |
| C42 | C43 | C44 | H33 | 56.7° | 59.9° |
| C42 | C43 | C44 | H34 | 62.6° | 60.0° |
| C43 | C44 | C45 | H33 | 120.4° | 120.0° |
| C43 | C44 | C45 | H34 | 120.4° | 120.0° |
| C43 | C44 | C45 | C46 | 175.0° | 180.0° |
| C44 | C43 | C42 | H29 | 45.7° | 60.0° |
| C44 | C43 | C42 | H30 | 73.3° | 60.0° |
| C44 | C43 | H31 | H32 | 118.1° | 120.0° |
| C43 | C44 | H33 | H34 | 118.8° | 119.9° |
| C43 | C44 | C45 | H35 | 64.5° | 60.0° |
| C43 | C44 | C45 | H36 | 54.4° | 60.0° |
| C44 | C45 | C46 | H35 | 120.5° | 120.0° |
| C44 | C45 | C46 | H36 | 120.5° | 120.0° |
| C44 | C45 | C46 | C47 | 165.4° | 180.0° |
| C45 | C44 | C43 | H31 | 62.3° | 60.0° |
| C45 | C44 | C43 | H32 | 56.4° | 60.0° |
| C45 | C44 | H33 | H34 | 118.8° | 120.1° |
| C44 | C45 | H35 | H36 | 118.3° | 120.1° |
| C44 | C45 | C46 | H37 | 44.8° | 60.0° |
| C44 | C45 | C46 | H38 | 74.1° | 60.0° |
| C45 | C46 | C47 | H37 | 120.5° | 120.0° |
| C45 | C46 | C47 | H38 | 120.5° | 120.0° |
| C45 | C46 | C47 | C48 | 50.3° | 180.0° |
| C46 | C45 | C44 | H33 | 54.6° | 60.0° |
| C46 | C45 | C44 | H34 | 64.6° | 60.0° |
| C46 | C45 | H35 | H36 | 118.4° | 119.9° |
| C45 | C46 | H37 | H38 | 118.3° | 120.0° |
| C45 | C46 | C47 | H39 | 70.4° | 60.0° |
| C45 | C46 | C47 | H40 | 171.0° | 60.0° |
| C46 | C47 | C48 | H39 | 120.7° | 120.0° |
| C46 | C47 | C48 | H40 | 120.7° | 120.0° |
| C46 | C47 | C48 | C49 | 144.6° | 180.0° |
| C47 | C46 | C45 | H35 | 74.1° | 60.0° |
| C47 | C46 | C45 | H36 | 44.8° | 60.0° |
| C47 | C46 | H37 | H38 | 118.3° | 120.0° |
| C46 | C47 | H39 | H40 | 117.8° | 120.1° |
| C46 | C47 | C48 | H41 | 24.2° | 60.0° |
| C46 | C47 | C48 | H42 | 95.0° | 60.0° |
| C47 | C48 | C49 | H41 | 120.4° | 120.0° |
| C47 | C48 | C49 | H42 | 120.4° | 120.0° |
| C47 | C48 | C49 | C50 | 168.4° | 180.0° |
| C48 | C47 | C46 | H37 | 170.8° | 60.0° |
| C48 | C47 | C46 | H38 | 70.3° | 60.0° |
| C48 | C47 | H39 | H40 | 117.8° | 120.0° |
| C47 | C48 | H41 | H42 | 118.8° | 120.0° |
| C47 | C48 | C49 | H43 | 71.0° | 60.0° |
| C47 | C48 | C49 | H44 | 47.9° | 60.0° |
| C48 | C49 | C50 | H43 | 120.6° | 120.0° |
| C48 | C49 | C50 | H44 | 120.5° | 120.0° |
| C48 | C49 | C50 | C51 | 133.4° | 180.0° |
| C49 | C48 | C47 | H39 | 94.7° | 60.0° |
| C49 | C48 | C47 | H40 | 23.9° | 60.0° |
| C49 | C48 | H41 | H42 | 118.7° | 120.0° |
| C48 | C49 | H43 | H44 | 118.3° | 120.0° |
| C48 | C49 | C50 | H45 | 12.9° | 60.0° |
| C48 | C49 | C50 | H46 | 106.1° | 60.0° |
| C49 | C50 | C51 | H45 | 120.5° | 120.0° |
| C49 | C50 | C51 | H46 | 120.5° | 120.0° |
| C49 | C50 | C51 | C52 | 164.2° | 180.0° |
| C50 | C49 | C48 | H41 | 48.0° | 60.0° |
| C50 | C49 | C48 | H42 | 71.2° | 60.0° |
| C50 | C49 | H43 | H44 | 118.3° | 120.0° |
| C49 | C50 | H45 | H46 | 118.5° | 120.0° |
| C49 | C50 | C51 | H47 | 75.3° | 60.0° |
| C49 | C50 | C51 | H48 | 43.6° | 60.0° |
| C50 | C51 | C52 | H47 | 120.5° | 120.0° |
| C50 | C51 | C52 | H48 | 120.5° | 120.0° |
| C50 | C51 | C52 | C53 | 167.0° | 180.0° |
| C51 | C50 | C49 | H43 | 106.0° | 60.0° |
| C51 | C50 | C49 | H44 | 12.9° | 60.0° |
| C51 | C50 | H45 | H46 | 118.5° | 120.0° |
| C50 | C51 | H47 | H48 | 118.4° | 120.0° |
| C50 | C51 | C52 | H49 | 46.5° | 60.0° |
| C50 | C51 | C52 | H50 | 72.6° | 60.0° |
| C51 | C52 | C53 | H49 | 120.5° | 120.0° |
| C51 | C52 | C53 | H50 | 120.5° | 120.0° |
| C51 | C52 | C53 | C54 | 14.3° | 180.0° |
| C52 | C51 | C50 | H45 | 43.7° | 60.0° |
| C52 | C51 | C50 | H46 | 75.3° | 60.0° |
| C52 | C51 | H47 | H48 | 118.4° | 120.0° |
| C51 | C52 | H49 | H50 | 118.7° | 120.0° |
| C51 | C52 | C53 | H51 | 106.2° | 60.0° |
| C51 | C52 | C53 | H52 | 134.7° | 60.0° |
| C52 | C53 | C54 | H51 | 120.4° | 120.0° |
| C52 | C53 | C54 | H52 | 120.4° | 120.0° |
| C53 | C52 | C51 | H47 | 72.5° | 60.0° |
| C53 | C52 | C51 | H48 | 46.4° | 60.0° |
| C53 | C52 | H49 | H50 | 118.6° | 120.0° |
| C52 | C53 | H51 | H52 | 118.7° | 120.0° |
| C52 | C53 | C54 | H53 | 180.0° | 60.0° |
| C52 | C53 | C54 | H54 | 60.0° | 60.0° |
| C52 | C53 | C54 | H55 | 60.0° | 180.0° |
| C54 | C53 | C52 | H49 | 134.8° | 60.0° |
| C54 | C53 | C52 | H50 | 106.2° | 60.0° |
| C54 | C53 | H51 | H52 | 118.7° | 120.0° |
| C53 | C54 | H53 | H54 | 120.0° | 120.0° |
| C53 | C54 | H53 | H55 | 120.0° | 119.9° |
| C53 | C54 | H54 | H55 | 120.0° | 120.0° |
| H1 | C02 | C03 | H2 | 38.1° | 21.3° |
| H1 | C02 | C60 | H58 | 95.0° | 160.3° |
| H1 | C02 | O01 | H73 | 55.1° | 56.4° |
| H2 | C03 | C05 | H3 | 158.2° | 123.9° |
| H2 | C03 | O04 | H74 | 54.9° | 61.2° |
| H3 | C05 | C06 | H4 | 48.3° | 178.6° |
| H4 | C06 | C17 | H11 | 176.5° | 55.0° |
| H5 | C08 | C15 | H10 | 82.4° | 160.4° |
| H6 | C10 | C11 | H7 | 14.6° | 65.8° |
| H6 | C10 | C11 | H8 | 104.6° | 174.3° |
| H6 | C10 | C13 | H9 | 166.7° | 123.7° |
| H7 | C11 | N12 | H61 | 59.6° | 63.9° |
| H7 | C11 | N12 | H62 | 179.6° | 60.0° |
| H8 | C11 | N12 | H61 | 59.6° | 176.0° |
| H8 | C11 | N12 | H62 | 60.4° | 60.0° |
| H9 | C13 | C15 | H10 | 49.5° | 21.4° |
| H9 | C13 | O14 | H75 | 53.6° | 57.5° |
| H10 | C15 | O16 | H76 | 53.4° | 62.2° |
| H11 | C17 | N21 | H64 | 153.7° | 158.9° |
| H12 | C22 | N21 | H64 | 149.6° | 63.9° |
| H13 | C22 | N21 | H64 | 89.9° | 176.1° |
| H14 | C24 | C25 | H15 | 0.4° | 0.0° |
| H16 | C27 | N28 | H66 | 100.6° | 120.1° |
| H17 | C27 | N28 | H66 | 137.4° | 119.9° |
| H18 | C30 | C31 | H19 | 32.4° | 175.0° |
| H18 | C30 | C31 | H20 | 151.3° | 65.0° |
| H18 | C30 | N38 | H71 | 128.7° | 145.0° |
| H19 | C31 | C32 | H21 | 19.6° | 180.0° |
| H19 | C31 | C32 | H22 | 139.1° | 60.0° |
| H20 | C31 | C32 | H21 | 138.5° | 60.0° |
| H20 | C31 | C32 | H22 | 102.0° | 180.0° |
| H21 | C32 | C33 | H23 | 60.9° | 180.0° |
| H21 | C32 | C33 | H24 | 58.7° | 60.0° |
| H22 | C32 | C33 | H23 | 179.6° | 60.0° |
| H22 | C32 | C33 | H24 | 60.7° | 180.0° |
| H23 | C33 | N34 | H67 | 132.4° | 120.0° |
| H24 | C33 | N34 | H67 | 108.0° | 120.0° |
| H25 | C40 | C41 | H27 | 160.8° | 180.0° |
| H25 | C40 | C41 | H28 | 80.1° | 60.0° |
| H26 | C40 | C41 | H27 | 42.2° | 60.1° |
| H26 | C40 | C41 | H28 | 161.3° | 180.0° |
| H27 | C41 | C42 | H29 | 174.5° | 179.9° |
| H27 | C41 | C42 | H30 | 55.6° | 60.0° |
| H28 | C41 | C42 | H29 | 66.3° | 59.9° |
| H28 | C41 | C42 | H30 | 174.7° | 180.0° |
| H29 | C42 | C43 | H31 | 166.3° | NaN° |
| H29 | C42 | C43 | H32 | 74.9° | 60.0° |
| H30 | C42 | C43 | H31 | 47.4° | 60.0° |
| H30 | C42 | C43 | H32 | 166.1° | 179.9° |
| H31 | C43 | C44 | H33 | 177.3° | 179.9° |
| H31 | C43 | C44 | H34 | 58.1° | 60.0° |
| H32 | C43 | C44 | H33 | 64.0° | 60.1° |
| H32 | C43 | C44 | H34 | 176.8° | 180.0° |
| H33 | C44 | C45 | H35 | 175.1° | 180.0° |
| H33 | C44 | C45 | H36 | 66.0° | 60.0° |
| H34 | C44 | C45 | H35 | 55.9° | 60.0° |
| H34 | C44 | C45 | H36 | 174.8° | NaN° |
| H35 | C45 | C46 | H37 | 165.4° | 179.9° |
| H35 | C45 | C46 | H38 | 46.4° | 60.0° |
| H36 | C45 | C46 | H37 | 75.7° | 60.0° |
| H36 | C45 | C46 | H38 | 165.4° | 179.9° |
| H37 | C46 | C47 | H39 | 50.1° | 180.0° |
| H37 | C46 | C47 | H40 | 68.5° | 60.0° |
| H38 | C46 | C47 | H39 | 169.0° | 59.9° |
| H38 | C46 | C47 | H40 | 50.4° | 180.0° |
| H39 | C47 | C48 | H41 | 144.9° | 180.0° |
| H39 | C47 | C48 | H42 | 25.7° | 60.0° |
| H40 | C47 | C48 | H41 | 96.5° | 60.1° |
| H40 | C47 | C48 | H42 | 144.3° | 180.0° |
| H41 | C48 | C49 | H43 | 168.5° | 180.0° |
| H41 | C48 | C49 | H44 | 72.6° | 60.0° |
| H42 | C48 | C49 | H43 | 49.4° | 60.1° |
| H42 | C48 | C49 | H44 | 168.3° | 180.0° |
| H43 | C49 | C50 | H45 | 133.5° | 180.0° |
| H43 | C49 | C50 | H46 | 14.5° | 60.0° |
| H44 | C49 | C50 | H45 | 107.6° | 60.0° |
| H44 | C49 | C50 | H46 | 133.4° | 180.0° |
| H45 | C50 | C51 | H47 | 164.2° | NaN° |
| H45 | C50 | C51 | H48 | 76.9° | 60.0° |
| H46 | C50 | C51 | H47 | 45.2° | 60.0° |
| H46 | C50 | C51 | H48 | 164.1° | 179.9° |
| H47 | C51 | C52 | H49 | 167.0° | 179.9° |
| H47 | C51 | C52 | H50 | 47.9° | 60.0° |
| H48 | C51 | C52 | H49 | 74.0° | 60.0° |
| H48 | C51 | C52 | H50 | 166.9° | 180.0° |
| H49 | C52 | C53 | H51 | 14.3° | 180.0° |
| H49 | C52 | C53 | H52 | 104.8° | 60.1° |
| H50 | C52 | C53 | H51 | 133.4° | 60.0° |
| H50 | C52 | C53 | H52 | 14.2° | 180.0° |
| H51 | C53 | C54 | H53 | 59.6° | 180.0° |
| H51 | C53 | C54 | H54 | 179.6° | 60.1° |
| H51 | C53 | C54 | H55 | 60.5° | 60.0° |
| H52 | C53 | C54 | H53 | 59.6° | 60.0° |
| H52 | C53 | C54 | H54 | 60.5° | 180.0° |
| H52 | C53 | C54 | H55 | 179.6° | 60.0° |
| H53 | C54 | H54 | H55 | 120.0° | 120.1° |
| H56 | C57 | C58 | H57 | 0.3° | 0.1° |
| H59 | C65 | C66 | H60 | 0.2° | 0.0° |
