A1I0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O41 | C40 | sing | 1.43Å | 1.43Å | |
| O41 | C42 | sing | 1.43Å | 1.43Å | |
| C40 | C39 | sing | 1.53Å | 1.51Å | |
| C39 | N38 | sing | 1.47Å | 1.47Å | |
| C42 | C43 | sing | 1.53Å | 1.51Å | |
| N38 | C43 | sing | 1.47Å | 1.47Å | |
| N38 | C37 | sing | 1.47Å | 1.47Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | O35 | sing | 1.43Å | 1.43Å | |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| O35 | C34 | sing | 1.36Å | 1.37Å | |
| C34 | C44 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | N30 | sing | 1.40Å | 1.41Å | |
| C31 | C45 | doub | 1.39Å | 1.39Å | Aromatic |
| O29 | C28 | doub | 1.22Å | 1.23Å | |
| C44 | C45 | sing | 1.38Å | 1.38Å | Aromatic |
| N30 | C28 | sing | 1.35Å | 1.36Å | |
| C28 | C27 | sing | 1.47Å | 1.49Å | |
| C47 | N46 | sing | 1.47Å | 1.46Å | |
| C27 | N46 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.37Å | 1.39Å | Aromatic |
| N46 | C48 | sing | 1.35Å | 1.35Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.44Å | Aromatic |
| C48 | C25 | doub | 1.37Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.48Å | 1.48Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C49 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C49 | C50 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C50 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.40Å | 1.41Å | |
| N20 | C18 | sing | 1.35Å | 1.35Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | O11 | sing | 1.43Å | 1.43Å | |
| O11 | C10 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| O14 | C13 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C51 | doub | 1.39Å | 1.38Å | Aromatic |
| O7 | C6 | doub | 1.22Å | 1.22Å | |
| C8 | C6 | sing | 1.50Å | 1.51Å | |
| C8 | C52 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | N5 | sing | 1.36Å | 1.35Å | |
| C51 | C52 | sing | 1.39Å | 1.39Å | Aromatic |
| C52 | N53 | sing | 1.37Å | 1.40Å | |
| N5 | C1 | sing | 1.49Å | 1.47Å | |
| N5 | C4 | sing | 1.46Å | 1.47Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | C54 | sing | 1.60Å | 1.45Å | |
| N53 | C54 | sing | 1.49Å | 1.43Å | |
| C4 | C3 | sing | 1.55Å | 1.51Å | |
| C2 | C3 | sing | 1.55Å | 1.49Å | |
| C54 | O55 | sing | 1.43Å | 1.41Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| N30 | H22 | sing | 0.97Å | 1.00Å | |
| C32 | H23 | sing | 1.08Å | 1.08Å | |
| C33 | H24 | sing | 1.08Å | 1.08Å | |
| C36 | H25 | sing | 1.09Å | 1.10Å | |
| C36 | H26 | sing | 1.09Å | 1.10Å | |
| C37 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H28 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C39 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| C42 | H34 | sing | 1.09Å | 1.10Å | |
| C42 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C43 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.08Å | 1.08Å | |
| C45 | H39 | sing | 1.08Å | 1.08Å | |
| C47 | H40 | sing | 1.09Å | 1.10Å | |
| C47 | H41 | sing | 1.09Å | 1.10Å | |
| C47 | H42 | sing | 1.09Å | 1.10Å | |
| C48 | H43 | sing | 1.08Å | 1.08Å | |
| C49 | H44 | sing | 1.08Å | 1.08Å | |
| C50 | H45 | sing | 1.08Å | 1.08Å | |
| C51 | H46 | sing | 1.08Å | 1.08Å | |
| N53 | H47 | sing | 0.97Å | 1.00Å | |
| C54 | H48 | sing | 1.09Å | 1.10Å | |
| O55 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | O41 | C42 | 111.0° | 113.8° |
| O41 | C40 | C39 | 112.1° | 109.3° |
| O41 | C40 | H32 | 108.8° | 109.5° |
| O41 | C40 | H33 | 108.8° | 109.5° |
| O41 | C42 | C43 | 112.0° | 109.2° |
| O41 | C42 | H34 | 108.8° | 109.5° |
| O41 | C42 | H35 | 108.8° | 109.5° |
| C40 | C39 | N38 | 110.8° | 109.3° |
| C40 | C39 | H30 | 109.1° | 109.5° |
| C40 | C39 | H31 | 109.1° | 109.5° |
| C39 | C40 | H32 | 108.8° | 109.5° |
| C39 | C40 | H33 | 108.8° | 109.6° |
| C39 | N38 | C43 | 110.1° | 110.8° |
| C39 | N38 | C37 | 113.3° | 111.0° |
| N38 | C39 | H30 | 109.1° | 109.5° |
| N38 | C39 | H31 | 109.1° | 109.5° |
| C42 | C43 | N38 | 110.0° | 109.2° |
| C43 | C42 | H34 | 108.8° | 109.5° |
| C43 | C42 | H35 | 108.8° | 109.5° |
| C42 | C43 | H36 | 109.3° | 109.5° |
| C42 | C43 | H37 | 109.3° | 109.5° |
| C43 | N38 | C37 | 113.2° | 111.0° |
| N38 | C43 | H36 | 109.4° | 109.5° |
| N38 | C43 | H37 | 109.3° | 109.5° |
| N38 | C37 | C36 | 115.6° | 109.5° |
| N38 | C37 | H27 | 107.9° | 109.5° |
| N38 | C37 | H28 | 107.9° | 109.5° |
| C37 | C36 | O35 | 107.3° | 109.5° |
| C37 | C36 | H25 | 110.0° | 109.5° |
| C37 | C36 | H26 | 110.0° | 109.5° |
| C36 | C37 | H27 | 107.9° | 109.4° |
| C36 | C37 | H28 | 107.9° | 109.5° |
| C36 | O35 | C34 | 119.3° | 117.0° |
| O35 | C36 | H25 | 110.0° | 109.4° |
| O35 | C36 | H26 | 110.0° | 109.5° |
| C32 | C33 | C34 | 119.8° | 120.0° |
| C33 | C32 | C31 | 120.5° | 120.0° |
| C33 | C32 | H23 | 119.8° | 120.0° |
| C32 | C33 | H24 | 120.1° | 120.0° |
| C33 | C34 | O35 | 128.1° | 119.9° |
| C33 | C34 | C44 | 120.1° | 120.0° |
| C34 | C33 | H24 | 120.1° | 120.0° |
| C32 | C31 | N30 | 122.2° | 120.0° |
| C32 | C31 | C45 | 119.2° | 120.0° |
| C31 | C32 | H23 | 119.8° | 120.0° |
| O35 | C34 | C44 | 111.8° | 120.0° |
| C34 | C44 | C45 | 120.0° | 120.0° |
| C34 | C44 | H38 | 120.0° | 120.0° |
| N30 | C31 | C45 | 118.6° | 120.0° |
| C31 | N30 | C28 | 128.0° | 120.0° |
| C31 | N30 | H22 | 116.0° | 120.0° |
| C31 | C45 | C44 | 120.4° | 120.0° |
| C31 | C45 | H39 | 119.8° | 120.0° |
| O29 | C28 | N30 | 123.8° | 119.9° |
| O29 | C28 | C27 | 121.7° | 120.0° |
| C45 | C44 | H38 | 120.0° | 120.0° |
| C44 | C45 | H39 | 119.8° | 120.0° |
| N30 | C28 | C27 | 114.5° | 120.0° |
| C28 | N30 | H22 | 116.0° | 120.0° |
| C28 | C27 | N46 | 123.8° | 126.1° |
| C28 | C27 | C26 | 128.4° | 126.0° |
| C47 | N46 | C27 | 127.5° | 125.5° |
| C47 | N46 | C48 | 123.6° | 125.6° |
| N46 | C47 | H40 | 109.5° | 109.4° |
| N46 | C47 | H41 | 109.5° | 109.5° |
| N46 | C47 | H42 | 109.5° | 109.4° |
| N46 | C27 | C26 | 107.8° | 107.9° |
| C27 | N46 | C48 | 108.8° | 108.9° |
| C27 | C26 | C25 | 106.9° | 107.1° |
| C27 | C26 | H21 | 126.6° | 126.5° |
| N46 | C48 | C25 | 110.3° | 108.6° |
| N46 | C48 | H43 | 124.8° | 125.7° |
| C26 | C25 | C48 | 106.2° | 107.4° |
| C26 | C25 | C24 | 126.3° | 126.3° |
| C25 | C26 | H21 | 126.6° | 126.4° |
| C48 | C25 | C24 | 127.1° | 126.3° |
| C25 | C48 | H43 | 124.8° | 125.7° |
| C25 | C24 | C23 | 120.5° | 120.1° |
| C25 | C24 | C49 | 120.7° | 120.0° |
| C24 | C23 | C22 | 120.9° | 120.0° |
| C23 | C24 | C49 | 118.4° | 119.9° |
| C24 | C23 | H20 | 119.5° | 120.0° |
| C23 | C22 | C21 | 120.4° | 120.1° |
| C23 | C22 | H19 | 119.8° | 119.9° |
| C22 | C23 | H20 | 119.6° | 120.0° |
| C24 | C49 | C50 | 120.8° | 120.0° |
| C24 | C49 | H44 | 119.6° | 120.1° |
| C22 | C21 | C50 | 119.2° | 120.1° |
| C22 | C21 | N20 | 118.5° | 120.0° |
| C21 | C22 | H19 | 119.8° | 120.0° |
| C49 | C50 | C21 | 120.3° | 120.0° |
| C50 | C49 | H44 | 119.6° | 120.0° |
| C49 | C50 | H45 | 119.9° | 120.0° |
| C50 | C21 | N20 | 122.2° | 119.9° |
| C21 | C50 | H45 | 119.9° | 120.0° |
| C21 | N20 | C18 | 126.9° | 120.0° |
| C21 | N20 | H18 | 116.6° | 120.0° |
| N20 | C18 | C17 | 115.2° | 120.0° |
| N20 | C18 | O19 | 123.4° | 120.0° |
| C18 | N20 | H18 | 116.5° | 119.9° |
| C17 | C18 | O19 | 121.4° | 120.0° |
| C18 | C17 | C16 | 111.1° | 109.5° |
| C18 | C17 | H12 | 109.1° | 109.4° |
| C18 | C17 | H13 | 109.0° | 109.5° |
| C17 | C16 | C15 | 113.5° | 109.5° |
| C16 | C17 | H12 | 109.1° | 109.5° |
| C16 | C17 | H13 | 109.1° | 109.5° |
| C17 | C16 | H14 | 108.4° | 109.5° |
| C17 | C16 | H15 | 108.5° | 109.5° |
| C12 | O11 | C10 | 118.2° | 117.0° |
| O11 | C12 | H9 | 109.5° | 109.5° |
| O11 | C12 | H10 | 109.5° | 109.5° |
| O11 | C12 | H11 | 109.5° | 109.5° |
| O11 | C10 | C9 | 125.4° | 120.1° |
| O11 | C10 | C13 | 114.7° | 120.1° |
| C16 | C15 | O14 | 108.0° | 109.5° |
| C15 | C16 | H14 | 108.5° | 109.4° |
| C15 | C16 | H15 | 108.5° | 109.4° |
| C16 | C15 | H16 | 109.8° | 109.4° |
| C16 | C15 | H17 | 109.8° | 109.4° |
| C9 | C10 | C13 | 119.5° | 119.8° |
| C10 | C9 | C8 | 121.3° | 118.1° |
| C10 | C9 | H1 | 119.3° | 120.9° |
| C10 | C13 | O14 | 115.6° | 119.4° |
| C10 | C13 | C51 | 119.7° | 121.2° |
| C15 | O14 | C13 | 118.7° | 117.0° |
| O14 | C15 | H16 | 109.8° | 109.5° |
| O14 | C15 | H17 | 109.8° | 109.5° |
| O14 | C13 | C51 | 124.7° | 119.4° |
| C9 | C8 | C6 | 112.2° | 122.8° |
| C9 | C8 | C52 | 119.3° | 122.8° |
| C8 | C9 | H1 | 119.4° | 121.0° |
| C13 | C51 | C52 | 122.4° | 119.1° |
| C13 | C51 | H46 | 118.8° | 120.5° |
| O7 | C6 | C8 | 119.3° | 122.1° |
| O7 | C6 | N5 | 120.4° | 122.1° |
| C6 | C8 | C52 | 128.5° | 114.3° |
| C8 | C6 | N5 | 120.3° | 115.8° |
| C8 | C52 | C51 | 117.8° | 118.7° |
| C8 | C52 | N53 | 125.8° | 119.6° |
| C6 | N5 | C1 | 128.4° | 120.2° |
| C6 | N5 | C4 | 120.8° | 130.6° |
| C51 | C52 | N53 | 116.4° | 121.6° |
| C52 | C51 | H46 | 118.8° | 120.4° |
| C52 | N53 | C54 | 129.0° | 121.4° |
| C52 | N53 | H47 | 104.4° | 119.3° |
| C1 | N5 | C4 | 110.8° | 109.1° |
| N5 | C1 | C2 | 102.8° | 105.5° |
| N5 | C1 | C54 | 110.8° | 106.1° |
| N5 | C1 | H8 | 109.7° | 114.1° |
| N5 | C4 | C3 | 103.5° | 103.2° |
| N5 | C4 | H6 | 110.9° | 110.7° |
| N5 | C4 | H7 | 110.9° | 110.7° |
| C2 | C1 | C54 | 114.6° | 103.4° |
| C1 | C2 | C3 | 103.5° | 104.5° |
| C1 | C2 | H2 | 110.9° | 110.4° |
| C1 | C2 | H3 | 111.0° | 110.5° |
| C2 | C1 | H8 | 108.8° | 113.5° |
| C1 | C54 | N53 | 106.3° | 101.2° |
| C1 | C54 | O55 | 109.5° | 111.1° |
| C54 | C1 | H8 | 109.9° | 113.4° |
| C1 | C54 | H48 | 109.3° | 111.1° |
| N53 | C54 | O55 | 112.1° | 111.1° |
| C54 | N53 | H47 | 104.4° | 119.3° |
| N53 | C54 | H48 | 109.6° | 111.1° |
| C4 | C3 | C2 | 102.8° | 101.8° |
| C4 | C3 | H4 | 111.1° | 111.0° |
| C4 | C3 | H5 | 111.1° | 111.0° |
| C3 | C4 | H6 | 110.9° | 110.7° |
| C3 | C4 | H7 | 110.9° | 110.7° |
| C3 | C2 | H2 | 110.9° | 110.5° |
| C3 | C2 | H3 | 110.9° | 110.4° |
| C2 | C3 | H4 | 111.1° | 111.0° |
| C2 | C3 | H5 | 111.1° | 110.9° |
| O55 | C54 | H48 | 109.9° | 111.0° |
| C54 | O55 | H49 | 109.5° | 114.0° |
| H2 | C2 | H3 | 109.5° | 110.3° |
| H4 | C3 | H5 | 109.5° | 110.8° |
| H6 | C4 | H7 | 109.5° | 110.7° |
| H9 | C12 | H10 | 109.4° | 109.4° |
| H9 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H25 | C36 | H26 | 109.5° | 109.5° |
| H27 | C37 | H28 | 109.5° | 109.4° |
| H30 | C39 | H31 | 109.5° | 109.5° |
| H32 | C40 | H33 | 109.5° | 109.5° |
| H34 | C42 | H35 | 109.4° | 109.6° |
| H36 | C43 | H37 | 109.5° | 109.6° |
| H40 | C47 | H41 | 109.5° | 109.5° |
| H40 | C47 | H42 | 109.5° | 109.5° |
| H41 | C47 | H42 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O41 | C40 | C39 | H32 | 120.4° | 119.9° |
| O41 | C40 | C39 | H33 | 120.4° | 120.0° |
| O41 | C40 | C39 | N38 | 63.8° | 56.8° |
| C40 | O41 | C42 | C43 | 21.1° | 58.7° |
| O41 | C40 | C39 | H30 | 176.0° | 176.8° |
| O41 | C40 | C39 | H31 | 56.5° | 63.1° |
| O41 | C40 | H32 | H33 | 118.8° | 120.1° |
| C40 | O41 | C42 | H34 | 99.3° | 61.2° |
| C40 | O41 | C42 | H35 | 141.5° | 178.6° |
| C42 | O41 | C40 | C39 | 40.4° | 58.7° |
| O41 | C42 | C43 | H34 | 120.4° | 119.9° |
| O41 | C42 | C43 | H35 | 120.4° | 119.9° |
| O41 | C42 | C43 | N38 | 66.4° | 56.8° |
| C42 | O41 | C40 | H32 | 80.0° | 61.3° |
| C42 | O41 | C40 | H33 | 160.8° | 178.7° |
| O41 | C42 | H34 | H35 | 118.8° | 120.1° |
| O41 | C42 | C43 | H36 | 173.5° | 63.1° |
| O41 | C42 | C43 | H37 | 53.7° | 176.8° |
| C40 | C39 | N38 | H30 | 120.2° | 120.0° |
| C40 | C39 | N38 | H31 | 120.2° | 119.9° |
| C40 | C39 | N38 | C43 | 17.7° | 58.6° |
| C40 | C39 | N38 | C37 | 110.3° | 177.6° |
| C40 | C39 | H30 | H31 | 119.4° | 120.1° |
| C39 | C40 | H32 | H33 | 118.8° | 120.1° |
| C39 | N38 | C43 | C42 | 41.5° | 58.6° |
| C39 | N38 | C43 | C37 | 128.0° | 123.8° |
| C39 | N38 | C37 | C36 | 58.6° | 66.3° |
| C39 | N38 | C37 | H27 | 62.3° | 53.7° |
| C39 | N38 | C37 | H28 | 179.5° | 173.6° |
| N38 | C39 | H30 | H31 | 119.4° | 120.1° |
| N38 | C39 | C40 | H32 | 56.6° | 63.1° |
| N38 | C39 | C40 | H33 | 175.8° | 176.8° |
| C39 | N38 | C43 | H36 | 161.6° | 61.3° |
| C39 | N38 | C43 | H37 | 78.6° | 178.5° |
| C42 | C43 | N38 | H36 | 120.1° | 119.9° |
| C42 | C43 | N38 | H37 | 120.1° | 119.9° |
| C42 | C43 | N38 | C37 | 169.5° | 177.6° |
| C43 | C42 | H34 | H35 | 118.8° | 120.1° |
| C42 | C43 | H36 | H37 | 119.8° | 120.1° |
| C43 | N38 | C37 | C36 | 67.8° | 170.0° |
| C43 | N38 | C37 | H27 | 171.4° | 70.0° |
| C43 | N38 | C37 | H28 | 53.1° | 50.0° |
| C43 | N38 | C39 | H30 | 137.9° | 178.6° |
| C43 | N38 | C39 | H31 | 102.5° | 61.3° |
| N38 | C43 | C42 | H34 | 54.0° | 63.1° |
| N38 | C43 | C42 | H35 | 173.2° | 176.8° |
| N38 | C43 | H36 | H37 | 119.8° | 120.2° |
| N38 | C37 | C36 | H27 | 120.9° | 120.0° |
| N38 | C37 | C36 | H28 | 120.9° | 120.1° |
| N38 | C37 | C36 | O35 | 134.6° | 65.0° |
| N38 | C37 | C36 | H25 | 14.9° | 54.9° |
| N38 | C37 | C36 | H26 | 105.8° | 175.0° |
| N38 | C37 | H27 | H28 | 117.2° | 120.0° |
| C37 | N38 | C39 | H30 | 9.9° | 57.6° |
| C37 | N38 | C39 | H31 | 129.4° | 62.5° |
| C37 | N38 | C43 | H36 | 70.4° | 62.5° |
| C37 | N38 | C43 | H37 | 49.4° | 57.7° |
| C37 | C36 | O35 | H25 | 119.7° | 120.0° |
| C37 | C36 | O35 | H26 | 119.7° | 120.0° |
| C37 | C36 | O35 | C34 | 179.5° | 180.0° |
| C37 | C36 | H25 | H26 | 121.0° | 120.1° |
| C36 | C37 | H27 | H28 | 117.2° | 120.0° |
| C36 | O35 | C34 | C33 | 36.0° | 180.0° |
| C36 | O35 | C34 | C44 | 143.0° | 0.1° |
| O35 | C36 | H25 | H26 | 121.0° | 120.0° |
| O35 | C36 | C37 | H27 | 104.5° | 175.0° |
| O35 | C36 | C37 | H28 | 13.7° | 55.0° |
| C32 | C33 | C34 | H24 | 180.0° | 179.9° |
| C33 | C32 | C31 | H23 | 180.0° | 180.0° |
| C32 | C33 | C34 | O35 | 179.1° | 180.0° |
| C32 | C33 | C34 | C44 | 0.2° | 0.1° |
| C33 | C32 | C31 | N30 | 178.6° | 180.0° |
| C33 | C32 | C31 | C45 | 0.2° | 0.2° |
| C34 | C33 | C32 | C31 | 0.2° | 0.0° |
| C33 | C34 | O35 | C44 | 179.0° | 179.9° |
| C33 | C34 | C44 | C45 | 0.1° | 0.1° |
| C34 | C33 | C32 | H23 | 179.8° | 180.0° |
| C33 | C34 | C44 | H38 | 179.9° | 180.0° |
| C32 | C31 | N30 | C45 | 178.8° | 179.8° |
| C32 | C31 | C45 | C44 | 0.1° | 0.4° |
| C32 | C31 | N30 | C28 | 34.3° | 29.3° |
| C32 | C31 | N30 | H22 | 145.7° | 150.6° |
| C31 | C32 | C33 | H24 | 179.8° | 179.9° |
| C32 | C31 | C45 | H39 | 179.9° | 179.7° |
| O35 | C34 | C44 | C45 | 179.2° | 179.8° |
| O35 | C34 | C33 | H24 | 0.9° | 0.1° |
| C34 | O35 | C36 | H25 | 59.8° | 60.0° |
| C34 | O35 | C36 | H26 | 60.8° | 60.0° |
| O35 | C34 | C44 | H38 | 0.8° | 0.1° |
| C34 | C44 | C45 | C31 | 0.1° | 0.4° |
| C34 | C44 | C45 | H38 | 180.0° | 179.8° |
| C44 | C34 | C33 | H24 | 179.8° | 180.0° |
| C34 | C44 | C45 | H39 | 179.9° | 179.7° |
| C31 | N30 | C28 | O29 | 1.6° | 2.1° |
| N30 | C31 | C45 | C44 | 178.7° | 179.8° |
| C31 | N30 | C28 | H22 | 180.0° | 180.0° |
| C31 | N30 | C28 | C27 | 179.2° | 177.9° |
| N30 | C31 | C32 | H23 | 1.4° | 0.0° |
| N30 | C31 | C45 | H39 | 1.3° | 0.1° |
| C31 | C45 | C44 | H39 | 180.0° | 179.9° |
| C45 | C31 | N30 | C28 | 147.0° | 150.9° |
| C45 | C31 | N30 | H22 | 33.1° | 29.1° |
| C45 | C31 | C32 | H23 | 179.8° | 179.8° |
| C31 | C45 | C44 | H38 | 179.9° | 179.8° |
| O29 | C28 | N30 | C27 | 179.2° | 180.0° |
| O29 | C28 | C27 | N46 | 3.4° | 166.6° |
| O29 | C28 | C27 | C26 | 178.2° | 13.0° |
| O29 | C28 | N30 | H22 | 178.4° | 177.9° |
| N30 | C28 | C27 | N46 | 177.4° | 13.4° |
| N30 | C28 | C27 | C26 | 1.0° | 167.0° |
| C28 | C27 | N46 | C47 | 4.3° | 0.4° |
| C28 | C27 | N46 | C26 | 178.7° | 179.7° |
| C28 | C27 | N46 | C48 | 178.5° | 180.0° |
| C28 | C27 | C26 | C25 | 178.6° | 179.7° |
| C28 | C27 | C26 | H21 | 1.4° | 0.3° |
| C27 | C28 | N30 | H22 | 0.8° | 2.1° |
| C47 | N46 | C27 | C48 | 177.2° | 179.7° |
| C47 | N46 | C27 | C26 | 177.0° | 180.0° |
| C47 | N46 | C48 | C25 | 177.1° | 179.9° |
| N46 | C47 | H40 | H41 | 120.0° | 120.0° |
| N46 | C47 | H40 | H42 | 120.0° | 120.0° |
| N46 | C47 | H41 | H42 | 120.0° | 120.0° |
| C47 | N46 | C48 | H43 | 2.9° | 0.3° |
| N46 | C27 | C26 | C25 | 0.0° | 0.0° |
| C27 | N46 | C48 | C25 | 0.3° | 0.5° |
| N46 | C27 | C26 | H21 | 180.0° | 179.9° |
| C27 | N46 | C47 | H40 | 180.0° | 86.9° |
| C27 | N46 | C47 | H41 | 60.0° | 153.1° |
| C27 | N46 | C47 | H42 | 60.0° | 33.1° |
| C27 | N46 | C48 | H43 | 179.7° | 179.9° |
| C26 | C27 | N46 | C48 | 0.2° | 0.3° |
| C27 | C26 | C25 | H21 | 180.0° | 179.9° |
| C27 | C26 | C25 | C48 | 0.1° | 0.3° |
| C27 | C26 | C25 | C24 | 173.5° | 180.0° |
| N46 | C48 | C25 | C26 | 0.2° | 0.4° |
| N46 | C48 | C25 | H43 | 180.0° | 179.6° |
| N46 | C48 | C25 | C24 | 173.4° | 179.8° |
| C48 | N46 | C47 | H40 | 3.2° | 92.7° |
| C48 | N46 | C47 | H41 | 123.2° | 27.3° |
| C48 | N46 | C47 | H42 | 116.8° | 147.3° |
| C26 | C25 | C48 | C24 | 173.6° | 179.7° |
| C26 | C25 | C24 | C23 | 165.5° | 0.0° |
| C26 | C25 | C24 | C49 | 21.3° | 179.9° |
| C26 | C25 | C48 | H43 | 179.7° | 180.0° |
| C48 | C25 | C24 | C23 | 22.1° | 179.7° |
| C48 | C25 | C24 | C49 | 151.1° | 0.3° |
| C48 | C25 | C26 | H21 | 179.8° | 179.8° |
| C25 | C24 | C23 | C49 | 173.3° | 180.0° |
| C25 | C24 | C23 | C22 | 173.0° | 180.0° |
| C25 | C24 | C49 | C50 | 173.0° | 180.0° |
| C25 | C24 | C23 | H20 | 7.0° | 0.1° |
| C24 | C25 | C26 | H21 | 6.5° | 0.1° |
| C24 | C25 | C48 | H43 | 6.6° | 0.2° |
| C25 | C24 | C49 | H44 | 7.0° | 0.0° |
| C24 | C23 | C22 | H20 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C49 | C50 | 0.3° | 0.0° |
| C24 | C23 | C22 | H19 | 180.0° | 179.9° |
| C23 | C24 | C49 | H44 | 179.7° | 180.0° |
| C22 | C23 | C24 | C49 | 0.3° | 0.0° |
| C23 | C22 | C21 | H19 | 180.0° | 179.9° |
| C23 | C22 | C21 | C50 | 0.3° | 0.0° |
| C23 | C22 | C21 | N20 | 176.5° | 179.8° |
| C24 | C49 | C50 | H44 | 180.0° | 180.0° |
| C24 | C49 | C50 | C21 | 0.0° | 0.0° |
| C49 | C24 | C23 | H20 | 179.7° | 180.0° |
| C24 | C49 | C50 | H45 | 180.0° | 179.7° |
| C22 | C21 | C50 | C49 | 0.4° | 0.0° |
| C22 | C21 | C50 | N20 | 176.7° | 179.8° |
| C22 | C21 | N20 | C18 | 143.6° | 36.0° |
| C22 | C21 | N20 | H18 | 36.4° | 143.9° |
| C21 | C22 | C23 | H20 | 180.0° | 180.0° |
| C22 | C21 | C50 | H45 | 179.7° | 179.7° |
| C49 | C50 | C21 | H45 | 180.0° | 179.7° |
| C49 | C50 | C21 | N20 | 176.4° | 179.8° |
| C50 | C21 | N20 | C18 | 33.2° | 144.2° |
| C50 | C21 | N20 | H18 | 146.8° | 35.8° |
| C50 | C21 | C22 | H19 | 179.7° | 179.9° |
| C21 | C50 | C49 | H44 | 180.0° | 180.0° |
| C21 | N20 | C18 | H18 | 180.0° | 180.0° |
| C21 | N20 | C18 | C17 | 178.6° | 175.4° |
| C21 | N20 | C18 | O19 | 3.3° | 4.6° |
| N20 | C21 | C22 | H19 | 3.5° | 0.3° |
| N20 | C21 | C50 | H45 | 3.6° | 0.1° |
| N20 | C18 | C17 | O19 | 178.2° | 180.0° |
| N20 | C18 | C17 | C16 | 164.5° | 180.0° |
| N20 | C18 | C17 | H12 | 75.3° | 60.0° |
| N20 | C18 | C17 | H13 | 44.2° | 60.0° |
| C18 | C17 | C16 | H12 | 120.3° | 120.0° |
| C18 | C17 | C16 | H13 | 120.2° | 120.0° |
| C18 | C17 | C16 | C15 | 168.6° | 180.0° |
| C18 | C17 | H12 | H13 | 119.2° | 120.0° |
| C18 | C17 | C16 | H14 | 48.0° | 60.0° |
| C18 | C17 | C16 | H15 | 70.8° | 60.0° |
| C17 | C18 | N20 | H18 | 1.4° | 4.6° |
| O19 | C18 | C17 | C16 | 13.7° | 0.0° |
| O19 | C18 | C17 | H12 | 106.6° | 120.0° |
| O19 | C18 | C17 | H13 | 133.9° | 120.0° |
| O19 | C18 | N20 | H18 | 176.7° | 175.4° |
| C17 | C16 | C15 | H14 | 120.6° | 120.0° |
| C17 | C16 | C15 | H15 | 120.6° | 120.0° |
| C17 | C16 | C15 | O14 | 53.1° | 180.0° |
| C16 | C17 | H12 | H13 | 119.3° | 120.0° |
| C17 | C16 | H14 | H15 | 118.2° | 120.0° |
| C17 | C16 | C15 | H16 | 172.9° | 60.0° |
| C17 | C16 | C15 | H17 | 66.7° | 60.0° |
| C12 | O11 | C10 | C9 | 19.4° | 0.0° |
| C12 | O11 | C10 | C13 | 153.8° | 180.0° |
| O11 | C12 | H9 | H10 | 120.0° | 120.0° |
| O11 | C12 | H9 | H11 | 120.0° | 120.0° |
| O11 | C12 | H10 | H11 | 120.0° | 120.1° |
| O11 | C10 | C9 | C13 | 172.8° | 180.0° |
| O11 | C10 | C13 | O14 | 9.2° | 1.7° |
| O11 | C10 | C9 | C8 | 171.9° | 179.4° |
| O11 | C10 | C13 | C51 | 172.5° | 178.3° |
| O11 | C10 | C9 | H1 | 8.1° | 0.9° |
| C10 | O11 | C12 | H9 | 180.0° | 60.0° |
| C10 | O11 | C12 | H10 | 60.0° | 60.0° |
| C10 | O11 | C12 | H11 | 60.0° | 180.0° |
| C16 | C15 | O14 | H16 | 119.8° | 120.0° |
| C16 | C15 | O14 | H17 | 119.8° | 120.0° |
| C16 | C15 | O14 | C13 | 178.1° | 180.0° |
| C15 | C16 | C17 | H12 | 71.2° | 60.0° |
| C15 | C16 | C17 | H13 | 48.4° | 60.0° |
| C15 | C16 | H14 | H15 | 118.2° | 119.9° |
| C16 | C15 | H16 | H17 | 120.7° | 119.9° |
| C9 | C10 | C13 | O14 | 177.2° | 178.3° |
| C10 | C9 | C8 | H1 | 180.0° | 179.7° |
| C9 | C10 | C13 | C51 | 1.1° | 1.7° |
| C10 | C9 | C8 | C6 | 177.8° | 175.9° |
| C10 | C9 | C8 | C52 | 0.1° | 2.8° |
| C10 | C13 | O14 | C15 | 168.8° | 180.0° |
| C10 | C13 | O14 | C51 | 178.2° | 180.0° |
| C13 | C10 | C9 | C8 | 0.9° | 0.6° |
| C10 | C13 | C51 | C52 | 0.5° | 0.6° |
| C13 | C10 | C9 | H1 | 179.1° | 179.1° |
| C10 | C13 | C51 | H46 | 179.5° | 179.7° |
| C15 | O14 | C13 | C51 | 9.4° | 0.0° |
| O14 | C15 | C16 | H14 | 67.5° | 59.9° |
| O14 | C15 | C16 | H15 | 173.7° | 60.0° |
| O14 | C15 | H16 | H17 | 120.7° | 120.0° |
| O14 | C13 | C51 | C52 | 177.6° | 179.4° |
| C13 | O14 | C15 | H16 | 62.1° | 60.0° |
| C13 | O14 | C15 | H17 | 58.3° | 60.0° |
| O14 | C13 | C51 | H46 | 2.4° | 0.3° |
| C9 | C8 | C6 | O7 | 0.3° | 50.4° |
| C9 | C8 | C6 | C52 | 177.5° | 178.8° |
| C9 | C8 | C6 | N5 | 179.8° | 129.5° |
| C9 | C8 | C52 | C51 | 0.5° | 5.1° |
| C9 | C8 | C52 | N53 | 177.4° | 171.6° |
| C13 | C51 | C52 | C8 | 0.3° | 3.9° |
| C13 | C51 | C52 | H46 | 180.0° | 179.7° |
| C13 | C51 | C52 | N53 | 177.8° | 172.8° |
| O7 | C6 | C8 | N5 | 179.5° | 179.9° |
| O7 | C6 | C8 | C52 | 177.8° | 128.5° |
| O7 | C6 | N5 | C1 | 155.5° | 168.6° |
| O7 | C6 | N5 | C4 | 21.8° | 6.9° |
| C6 | C8 | C52 | C51 | 176.8° | 173.7° |
| C6 | C8 | C52 | N53 | 5.3° | 9.5° |
| C8 | C6 | N5 | C1 | 25.0° | 11.3° |
| C8 | C6 | N5 | C4 | 157.7° | 173.2° |
| C6 | C8 | C9 | H1 | 2.2° | 3.8° |
| C52 | C8 | C6 | N5 | 2.7° | 51.6° |
| C8 | C52 | C51 | N53 | 178.1° | 176.7° |
| C8 | C52 | N53 | C54 | 16.0° | 77.1° |
| C52 | C8 | C9 | H1 | 179.9° | 177.4° |
| C8 | C52 | C51 | H46 | 179.7° | 176.4° |
| C8 | C52 | N53 | H47 | 138.6° | 102.9° |
| C6 | N5 | C1 | C4 | 177.5° | 176.3° |
| C6 | N5 | C1 | C2 | 166.1° | 163.1° |
| C6 | N5 | C1 | C54 | 71.0° | 87.7° |
| C6 | N5 | C4 | C3 | 168.6° | 142.2° |
| C6 | N5 | C4 | H6 | 72.3° | 99.4° |
| C6 | N5 | C4 | H7 | 49.6° | 23.8° |
| C6 | N5 | C1 | H8 | 50.5° | 37.9° |
| C51 | C52 | N53 | C54 | 161.9° | 99.5° |
| C51 | C52 | N53 | H47 | 39.3° | 80.5° |
| C52 | N53 | C54 | C1 | 59.5° | 48.5° |
| C52 | N53 | C54 | H47 | 122.5° | 180.0° |
| C52 | N53 | C54 | O55 | 60.1° | 166.4° |
| N53 | C52 | C51 | H46 | 2.2° | 6.9° |
| C52 | N53 | C54 | H48 | 177.5° | 69.5° |
| N5 | C1 | C2 | C54 | 120.3° | 111.2° |
| N5 | C1 | C2 | H8 | 116.2° | 125.6° |
| N5 | C1 | C54 | H8 | 121.4° | 126.0° |
| N5 | C1 | C54 | N53 | 83.3° | 46.2° |
| C1 | N5 | C4 | C3 | 13.6° | 33.6° |
| N5 | C1 | C2 | C3 | 32.4° | 12.6° |
| N5 | C1 | C54 | O55 | 38.0° | 71.8° |
| N5 | C1 | C2 | H2 | 151.4° | 131.4° |
| N5 | C1 | C2 | H3 | 86.7° | 106.2° |
| C1 | N5 | C4 | H6 | 105.4° | 84.8° |
| C1 | N5 | C4 | H7 | 132.7° | 152.1° |
| N5 | C1 | C54 | H48 | 158.4° | 164.2° |
| C4 | N5 | C1 | C2 | 11.4° | 13.3° |
| C4 | N5 | C1 | C54 | 111.5° | 96.0° |
| N5 | C4 | C3 | H6 | 119.0° | 118.4° |
| N5 | C4 | C3 | H7 | 119.0° | 118.5° |
| N5 | C4 | C3 | C2 | 33.7° | 40.0° |
| N5 | C4 | C3 | H4 | 152.6° | 158.2° |
| N5 | C4 | C3 | H5 | 85.3° | 78.1° |
| N5 | C4 | H6 | H7 | 122.7° | 123.1° |
| C4 | N5 | C1 | H8 | 127.0° | 138.5° |
| C2 | C1 | C54 | H8 | 122.9° | 123.3° |
| C2 | C1 | C54 | N53 | 161.0° | 156.9° |
| C1 | C2 | C3 | C4 | 41.1° | 31.8° |
| C1 | C2 | C3 | H2 | 119.0° | 118.8° |
| C1 | C2 | C3 | H3 | 119.1° | 118.9° |
| C2 | C1 | C54 | O55 | 77.8° | 38.9° |
| C1 | C2 | H2 | H3 | 122.8° | 122.5° |
| C1 | C2 | C3 | H4 | 160.0° | 149.9° |
| C1 | C2 | C3 | H5 | 77.8° | 86.4° |
| C2 | C1 | C54 | H48 | 42.7° | 85.1° |
| C1 | C54 | N53 | O55 | 119.6° | 118.0° |
| C1 | C54 | N53 | H48 | 118.0° | 118.0° |
| C54 | C1 | C2 | C3 | 87.9° | 123.8° |
| C1 | C54 | O55 | H48 | 120.1° | 124.1° |
| C54 | C1 | C2 | H2 | 31.2° | 117.4° |
| C54 | C1 | C2 | H3 | 153.1° | 5.0° |
| C1 | C54 | N53 | H47 | 178.0° | 131.6° |
| C1 | C54 | O55 | H49 | 180.0° | 180.0° |
| N53 | C54 | O55 | H48 | 122.2° | 124.2° |
| N53 | C54 | C1 | H8 | 38.1° | 79.8° |
| N53 | C54 | O55 | H49 | 62.2° | 68.2° |
| C4 | C3 | C2 | H4 | 118.9° | 118.1° |
| C4 | C3 | C2 | H5 | 118.9° | 118.2° |
| C4 | C3 | C2 | H2 | 160.2° | 150.5° |
| C4 | C3 | C2 | H3 | 77.9° | 87.1° |
| C4 | C3 | H4 | H5 | 123.1° | 123.8° |
| C3 | C4 | H6 | H7 | 122.8° | 123.1° |
| C3 | C2 | H2 | H3 | 122.8° | 122.4° |
| C2 | C3 | H4 | H5 | 123.1° | 123.8° |
| C2 | C3 | C4 | H6 | 85.4° | 78.4° |
| C2 | C3 | C4 | H7 | 152.7° | 158.5° |
| C3 | C2 | C1 | H8 | 148.6° | 113.0° |
| O55 | C54 | C1 | H8 | 159.3° | 162.2° |
| O55 | C54 | N53 | H47 | 62.4° | 13.6° |
| H2 | C2 | C3 | H4 | 80.9° | 91.3° |
| H2 | C2 | C3 | H5 | 41.2° | 32.4° |
| H2 | C2 | C1 | H8 | 92.3° | 5.8° |
| H3 | C2 | C3 | H4 | 41.0° | 31.0° |
| H3 | C2 | C3 | H5 | 163.1° | 154.7° |
| H3 | C2 | C1 | H8 | 29.6° | 128.2° |
| H4 | C3 | C4 | H6 | 33.6° | 39.7° |
| H4 | C3 | C4 | H7 | 88.4° | 83.4° |
| H5 | C3 | C4 | H6 | 155.7° | 163.5° |
| H5 | C3 | C4 | H7 | 33.8° | 40.3° |
| H8 | C1 | C54 | H48 | 80.2° | 38.2° |
| H9 | C12 | H10 | H11 | 120.0° | 119.9° |
| H12 | C17 | C16 | H14 | 168.2° | 180.0° |
| H12 | C17 | C16 | H15 | 49.4° | 60.0° |
| H13 | C17 | C16 | H14 | 72.2° | 60.0° |
| H13 | C17 | C16 | H15 | 169.0° | 180.0° |
| H14 | C16 | C15 | H16 | 52.3° | 180.0° |
| H14 | C16 | C15 | H17 | 172.7° | 60.1° |
| H15 | C16 | C15 | H16 | 66.5° | 60.1° |
| H15 | C16 | C15 | H17 | 53.9° | NaN° |
| H19 | C22 | C23 | H20 | 0.0° | 0.0° |
| H23 | C32 | C33 | H24 | 0.2° | 0.1° |
| H25 | C36 | C37 | H27 | 135.8° | 65.1° |
| H25 | C36 | C37 | H28 | 106.0° | 175.0° |
| H26 | C36 | C37 | H27 | 15.1° | 55.0° |
| H26 | C36 | C37 | H28 | 133.3° | 65.0° |
| H30 | C39 | C40 | H32 | 63.6° | 56.9° |
| H30 | C39 | C40 | H33 | 55.6° | 63.2° |
| H31 | C39 | C40 | H32 | 176.8° | 176.9° |
| H31 | C39 | C40 | H33 | 64.0° | 56.9° |
| H34 | C42 | C43 | H36 | 66.1° | 177.0° |
| H34 | C42 | C43 | H37 | 174.1° | 56.9° |
| H35 | C42 | C43 | H36 | 53.1° | 56.8° |
| H35 | C42 | C43 | H37 | 66.7° | 63.3° |
| H38 | C44 | C45 | H39 | 0.1° | 0.1° |
| H40 | C47 | H41 | H42 | 120.0° | 120.1° |
| H44 | C49 | C50 | H45 | 0.0° | 0.3° |
| H47 | N53 | C54 | H48 | 60.0° | 110.5° |
| H48 | C54 | O55 | H49 | 60.0° | 56.0° |
