A1I3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C4 | N5 | sing | 1.46Å | 1.47Å | |
| N5 | C6 | sing | 1.36Å | 1.35Å | |
| C6 | O7 | doub | 1.22Å | 1.22Å | |
| C6 | C8 | sing | 1.50Å | 1.50Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.36Å | |
| O11 | C12 | sing | 1.43Å | 1.42Å | |
| C10 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.36Å | |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | N20 | sing | 1.35Å | 1.34Å | |
| N20 | C21 | sing | 1.40Å | 1.41Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.48Å | 1.48Å | |
| C25 | C26 | sing | 1.41Å | 1.45Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.48Å | |
| C28 | O29 | doub | 1.22Å | 1.23Å | |
| C28 | N30 | sing | 1.35Å | 1.37Å | |
| N30 | C31 | sing | 1.40Å | 1.41Å | |
| C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | N35 | sing | 1.40Å | 1.39Å | |
| N35 | C36 | sing | 1.47Å | 1.47Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C37 | N38 | sing | 1.47Å | 1.47Å | |
| N38 | C39 | sing | 1.47Å | 1.47Å | |
| N38 | C40 | sing | 1.47Å | 1.46Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C34 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | N44 | sing | 1.38Å | 1.38Å | Aromatic |
| N44 | C45 | sing | 1.46Å | 1.46Å | |
| N44 | C46 | sing | 1.35Å | 1.35Å | Aromatic |
| C24 | C47 | sing | 1.39Å | 1.39Å | Aromatic |
| C47 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C49 | doub | 1.38Å | 1.38Å | Aromatic |
| C49 | C50 | sing | 1.39Å | 1.39Å | Aromatic |
| C50 | N51 | sing | 1.37Å | 1.40Å | |
| N51 | C52 | sing | 1.49Å | 1.44Å | |
| C52 | O53 | sing | 1.43Å | 1.41Å | |
| N5 | C1 | sing | 1.49Å | 1.47Å | |
| C41 | N35 | sing | 1.47Å | 1.47Å | |
| C43 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C46 | C25 | doub | 1.37Å | 1.37Å | Aromatic |
| C48 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C50 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C52 | C1 | sing | 1.61Å | 1.51Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12C | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C37 | H37B | sing | 1.09Å | 1.10Å | |
| C39 | H39C | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C45 | H45B | sing | 1.09Å | 1.10Å | |
| C45 | H45C | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| N30 | H30 | sing | 0.97Å | 1.00Å | |
| N51 | H51 | sing | 0.97Å | 1.00Å | |
| O53 | H53 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 103.3° | 104.3° |
| C2 | C1 | N5 | 102.8° | 105.6° |
| C2 | C1 | C52 | 113.4° | 103.4° |
| C1 | C2 | H2A | 111.0° | 110.6° |
| C1 | C2 | H2B | 111.0° | 110.5° |
| C2 | C1 | H1 | 108.9° | 113.4° |
| C2 | C3 | C4 | 103.2° | 101.9° |
| C3 | C2 | H2A | 111.0° | 110.5° |
| C3 | C2 | H2B | 111.0° | 110.4° |
| C2 | C3 | H3B | 111.0° | 111.0° |
| C2 | C3 | H3A | 111.0° | 110.9° |
| C3 | C4 | N5 | 103.5° | 103.2° |
| C4 | C3 | H3B | 111.0° | 111.0° |
| C4 | C3 | H3A | 111.0° | 110.9° |
| C3 | C4 | H4B | 111.0° | 110.6° |
| C3 | C4 | H4A | 111.0° | 110.6° |
| C4 | N5 | C6 | 121.3° | 130.4° |
| C4 | N5 | C1 | 111.4° | 109.1° |
| N5 | C4 | H4B | 110.9° | 110.7° |
| N5 | C4 | H4A | 110.9° | 110.7° |
| N5 | C6 | O7 | 121.7° | 122.2° |
| N5 | C6 | C8 | 118.3° | 115.6° |
| C6 | N5 | C1 | 127.3° | 120.2° |
| O7 | C6 | C8 | 120.0° | 122.2° |
| C6 | C8 | C9 | 116.4° | 122.8° |
| C6 | C8 | C50 | 123.9° | 114.2° |
| C8 | C9 | C10 | 120.3° | 118.1° |
| C9 | C8 | C50 | 119.6° | 123.0° |
| C8 | C9 | H9 | 119.8° | 121.0° |
| C9 | C10 | O11 | 125.2° | 120.1° |
| C9 | C10 | C13 | 119.9° | 119.7° |
| C10 | C9 | H9 | 119.8° | 120.9° |
| C10 | O11 | C12 | 117.3° | 117.0° |
| O11 | C10 | C13 | 114.9° | 120.2° |
| O11 | C12 | H12A | 109.5° | 109.4° |
| O11 | C12 | H12C | 109.5° | 109.4° |
| O11 | C12 | H12B | 109.5° | 109.4° |
| C10 | C13 | O14 | 115.0° | 119.3° |
| C10 | C13 | C49 | 120.2° | 121.3° |
| C13 | O14 | C15 | 116.4° | 117.0° |
| O14 | C13 | C49 | 124.8° | 119.4° |
| O14 | C15 | C16 | 106.6° | 109.5° |
| O14 | C15 | H15A | 110.2° | 109.5° |
| O14 | C15 | H15B | 110.2° | 109.5° |
| C15 | C16 | C17 | 111.7° | 109.5° |
| C16 | C15 | H15A | 110.2° | 109.5° |
| C16 | C15 | H15B | 110.2° | 109.5° |
| C15 | C16 | H16A | 108.9° | 109.5° |
| C15 | C16 | H16B | 108.9° | 109.5° |
| C16 | C17 | C18 | 110.2° | 109.5° |
| C17 | C16 | H16A | 108.9° | 109.5° |
| C17 | C16 | H16B | 108.9° | 109.5° |
| C16 | C17 | H17B | 109.3° | 109.5° |
| C16 | C17 | H17A | 109.3° | 109.5° |
| C17 | C18 | O19 | 121.7° | 119.9° |
| C17 | C18 | N20 | 114.1° | 120.0° |
| C18 | C17 | H17B | 109.3° | 109.5° |
| C18 | C17 | H17A | 109.3° | 109.5° |
| O19 | C18 | N20 | 124.1° | 120.0° |
| C18 | N20 | C21 | 127.7° | 120.0° |
| C18 | N20 | H20 | 116.1° | 120.0° |
| N20 | C21 | C22 | 117.4° | 120.0° |
| N20 | C21 | C48 | 123.1° | 119.9° |
| C21 | N20 | H20 | 116.2° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C22 | C21 | C48 | 119.4° | 120.1° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | C24 | 120.9° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| C23 | C24 | C25 | 120.6° | 120.0° |
| C23 | C24 | C47 | 118.5° | 119.9° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| C24 | C25 | C26 | 126.7° | 126.3° |
| C25 | C24 | C47 | 120.9° | 120.1° |
| C24 | C25 | C46 | 127.1° | 126.2° |
| C25 | C26 | C27 | 106.7° | 107.1° |
| C26 | C25 | C46 | 106.2° | 107.5° |
| C25 | C26 | H26 | 126.6° | 126.5° |
| C26 | C27 | C28 | 126.6° | 126.0° |
| C26 | C27 | N44 | 107.9° | 107.9° |
| C27 | C26 | H26 | 126.7° | 126.4° |
| C27 | C28 | O29 | 121.9° | 120.0° |
| C27 | C28 | N30 | 113.2° | 120.0° |
| C28 | C27 | N44 | 125.1° | 126.1° |
| O29 | C28 | N30 | 124.8° | 120.0° |
| C28 | N30 | C31 | 129.1° | 120.0° |
| C28 | N30 | H30 | 115.5° | 119.9° |
| N30 | C31 | C32 | 118.2° | 120.0° |
| N30 | C31 | C43 | 122.6° | 120.0° |
| C31 | N30 | H30 | 115.5° | 120.1° |
| C31 | C32 | C33 | 120.4° | 120.0° |
| C32 | C31 | C43 | 119.1° | 120.0° |
| C31 | C32 | H32 | 119.8° | 120.0° |
| C32 | C33 | C34 | 120.7° | 120.0° |
| C33 | C32 | H32 | 119.8° | 120.0° |
| C32 | C33 | H33 | 119.6° | 120.1° |
| C33 | C34 | N35 | 120.6° | 120.1° |
| C33 | C34 | C42 | 118.7° | 119.9° |
| C34 | C33 | H33 | 119.7° | 119.9° |
| C34 | N35 | C36 | 122.3° | 111.0° |
| N35 | C34 | C42 | 120.6° | 120.0° |
| C34 | N35 | C41 | 121.9° | 111.0° |
| N35 | C36 | C37 | 111.3° | 109.3° |
| C36 | N35 | C41 | 112.7° | 110.9° |
| N35 | C36 | H36A | 109.0° | 109.5° |
| N35 | C36 | H36B | 109.0° | 109.5° |
| C36 | C37 | N38 | 111.5° | 109.4° |
| C37 | C36 | H36A | 109.0° | 109.5° |
| C37 | C36 | H36B | 109.0° | 109.5° |
| C36 | C37 | H37A | 109.0° | 109.5° |
| C36 | C37 | H37B | 108.9° | 109.4° |
| C37 | N38 | C39 | 110.9° | 111.0° |
| C37 | N38 | C40 | 110.2° | 110.9° |
| N38 | C37 | H37A | 109.0° | 109.5° |
| N38 | C37 | H37B | 109.0° | 109.5° |
| C39 | N38 | C40 | 111.0° | 111.0° |
| N38 | C39 | H39C | 109.5° | 109.5° |
| N38 | C39 | H39A | 109.4° | 109.4° |
| N38 | C39 | H39B | 109.5° | 109.5° |
| N38 | C40 | C41 | 111.0° | 109.4° |
| N38 | C40 | H40A | 109.1° | 109.5° |
| N38 | C40 | H40B | 109.1° | 109.5° |
| C40 | C41 | N35 | 110.2° | 109.3° |
| C41 | C40 | H40A | 109.1° | 109.5° |
| C41 | C40 | H40B | 109.1° | 109.4° |
| C40 | C41 | H41A | 109.3° | 109.5° |
| C40 | C41 | H41B | 109.3° | 109.4° |
| C34 | C42 | C43 | 120.7° | 120.0° |
| C34 | C42 | H42 | 119.6° | 120.0° |
| C42 | C43 | C31 | 120.4° | 120.0° |
| C43 | C42 | H42 | 119.7° | 120.0° |
| C42 | C43 | H43 | 119.8° | 120.0° |
| C27 | N44 | C45 | 127.5° | 125.5° |
| C27 | N44 | C46 | 108.9° | 109.0° |
| C45 | N44 | C46 | 123.5° | 125.5° |
| N44 | C45 | H45B | 109.5° | 109.5° |
| N44 | C45 | H45C | 109.4° | 109.5° |
| N44 | C45 | H45A | 109.5° | 109.4° |
| N44 | C46 | C25 | 110.3° | 108.5° |
| N44 | C46 | H46 | 124.8° | 125.7° |
| C24 | C47 | C48 | 120.8° | 120.0° |
| C24 | C47 | H47 | 119.6° | 120.0° |
| C47 | C48 | C21 | 120.3° | 120.0° |
| C48 | C47 | H47 | 119.6° | 120.0° |
| C47 | C48 | H48 | 119.9° | 120.0° |
| C13 | C49 | C50 | 120.6° | 119.2° |
| C13 | C49 | H49 | 119.7° | 120.4° |
| C49 | C50 | N51 | 118.8° | 121.4° |
| C49 | C50 | C8 | 119.3° | 118.6° |
| C50 | C49 | H49 | 119.7° | 120.4° |
| C50 | N51 | C52 | 124.0° | 121.2° |
| N51 | C50 | C8 | 121.8° | 120.0° |
| C50 | N51 | H51 | 105.7° | 119.5° |
| N51 | C52 | O53 | 111.9° | 111.2° |
| N51 | C52 | C1 | 113.7° | 100.8° |
| N51 | C52 | H52 | 108.0° | 111.2° |
| C52 | N51 | H51 | 105.7° | 119.4° |
| O53 | C52 | C1 | 107.3° | 111.1° |
| O53 | C52 | H52 | 108.5° | 111.0° |
| C52 | O53 | H53 | 109.5° | 114.0° |
| N5 | C1 | C52 | 112.7° | 106.1° |
| N5 | C1 | H1 | 109.7° | 114.0° |
| N35 | C41 | H41A | 109.3° | 109.5° |
| N35 | C41 | H41B | 109.3° | 109.5° |
| C31 | C43 | H43 | 119.8° | 120.0° |
| C25 | C46 | H46 | 124.8° | 125.8° |
| C21 | C48 | H48 | 119.9° | 120.0° |
| C52 | C1 | H1 | 109.1° | 113.4° |
| C1 | C52 | H52 | 107.2° | 111.1° |
| H2A | C2 | H2B | 109.5° | 110.4° |
| H3B | C3 | H3A | 109.5° | 110.9° |
| H4B | C4 | H4A | 109.5° | 110.8° |
| H12A | C12 | H12C | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.4° | 109.5° |
| H12C | C12 | H12B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.4° | 109.4° |
| H16A | C16 | H16B | 109.4° | 109.5° |
| H17B | C17 | H17A | 109.5° | 109.4° |
| H36A | C36 | H36B | 109.5° | 109.5° |
| H37A | C37 | H37B | 109.5° | 109.6° |
| H39C | C39 | H39A | 109.5° | 109.4° |
| H39C | C39 | H39B | 109.5° | 109.5° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.5° |
| H41A | C41 | H41B | 109.5° | 109.5° |
| H45B | C45 | H45C | 109.5° | 109.5° |
| H45B | C45 | H45A | 109.4° | 109.5° |
| H45C | C45 | H45A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2A | 119.0° | 118.8° |
| C1 | C2 | C3 | H2B | 119.0° | 118.7° |
| C1 | C2 | C3 | C4 | 40.2° | 31.8° |
| C2 | C1 | N5 | C4 | 12.3° | 13.1° |
| C2 | C1 | N5 | C6 | 165.4° | 162.5° |
| C2 | C1 | C52 | N51 | 162.3° | 157.0° |
| C2 | C1 | C52 | O53 | 73.3° | 85.2° |
| C2 | C1 | N5 | C52 | 122.4° | 109.3° |
| C2 | C1 | N5 | H1 | 115.7° | 125.2° |
| C2 | C1 | C52 | H1 | 121.6° | 123.2° |
| C1 | C2 | H2A | H2B | 122.8° | 122.6° |
| C1 | C2 | C3 | H3B | 78.8° | 149.9° |
| C1 | C2 | C3 | H3A | 159.2° | 86.3° |
| C2 | C1 | C52 | H52 | 43.0° | 38.9° |
| C2 | C3 | C4 | H3B | 119.0° | 118.2° |
| C2 | C3 | C4 | H3A | 119.0° | 118.1° |
| C2 | C3 | C4 | N5 | 32.3° | 39.9° |
| C3 | C2 | C1 | N5 | 32.2° | 12.7° |
| C3 | C2 | C1 | C52 | 89.8° | 124.0° |
| C3 | C2 | H2A | H2B | 122.9° | 122.4° |
| C2 | C3 | H3B | H3A | 122.9° | 123.8° |
| C2 | C3 | C4 | H4B | 151.3° | 78.5° |
| C2 | C3 | C4 | H4A | 86.8° | 158.4° |
| C3 | C2 | C1 | H1 | 148.5° | 112.8° |
| C3 | C4 | N5 | H4B | 119.0° | 118.4° |
| C3 | C4 | N5 | H4A | 119.1° | 118.4° |
| C3 | C4 | N5 | C6 | 169.8° | 141.5° |
| C3 | C4 | N5 | C1 | 12.3° | 33.5° |
| C4 | C3 | C2 | H2A | 159.2° | 150.6° |
| C4 | C3 | C2 | H2B | 78.8° | 86.9° |
| C4 | C3 | H3B | H3A | 122.9° | 123.7° |
| C3 | C4 | H4B | H4A | 122.8° | 123.0° |
| C4 | N5 | C6 | C1 | 177.5° | 174.5° |
| C4 | N5 | C6 | O7 | 9.7° | 6.5° |
| C4 | N5 | C6 | C8 | 170.9° | 173.5° |
| C4 | N5 | C1 | C52 | 110.2° | 96.2° |
| N5 | C4 | C3 | H3B | 86.7° | 158.1° |
| N5 | C4 | C3 | H3A | 151.3° | 78.2° |
| N5 | C4 | H4B | H4A | 122.8° | 123.2° |
| C4 | N5 | C1 | H1 | 128.0° | 138.3° |
| N5 | C6 | O7 | C8 | 179.4° | 180.0° |
| N5 | C6 | C8 | C9 | 144.6° | 130.8° |
| N5 | C6 | C8 | C50 | 32.4° | 50.8° |
| C6 | N5 | C1 | C52 | 72.1° | 88.2° |
| C6 | N5 | C4 | H4B | 50.8° | 100.1° |
| C6 | N5 | C4 | H4A | 71.1° | 23.2° |
| C6 | N5 | C1 | H1 | 49.7° | 37.3° |
| O7 | C6 | C8 | C9 | 34.9° | 49.1° |
| O7 | C6 | N5 | C1 | 167.8° | 168.0° |
| O7 | C6 | C8 | C50 | 148.2° | 129.2° |
| C6 | C8 | C9 | C50 | 177.1° | 178.2° |
| C6 | C8 | C9 | C10 | 176.7° | 175.2° |
| C6 | C8 | C50 | C49 | 176.3° | 173.1° |
| C6 | C8 | C50 | N51 | 6.3° | 8.8° |
| C8 | C6 | N5 | C1 | 11.6° | 11.9° |
| C6 | C8 | C9 | H9 | 3.3° | 4.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | O11 | 178.8° | 179.5° |
| C8 | C9 | C10 | C13 | 0.1° | 0.8° |
| C9 | C8 | C50 | C49 | 0.6° | 5.2° |
| C9 | C8 | C50 | N51 | 176.8° | 172.8° |
| C9 | C10 | O11 | C13 | 178.8° | 179.7° |
| C9 | C10 | O11 | C12 | 0.6° | 0.3° |
| C9 | C10 | C13 | O14 | 179.9° | 177.6° |
| C9 | C10 | C13 | C49 | 0.1° | 2.4° |
| C10 | C9 | C8 | C50 | 0.5° | 3.0° |
| O11 | C10 | C13 | O14 | 1.2° | 2.1° |
| O11 | C10 | C13 | C49 | 178.8° | 177.9° |
| O11 | C10 | C9 | H9 | 1.2° | 0.5° |
| C10 | O11 | C12 | H12A | 180.0° | 59.9° |
| C10 | O11 | C12 | H12C | 60.0° | 180.0° |
| C10 | O11 | C12 | H12B | 60.0° | 60.0° |
| C12 | O11 | C10 | C13 | 178.2° | 180.0° |
| O11 | C12 | H12A | H12C | 120.0° | 120.0° |
| O11 | C12 | H12A | H12B | 120.0° | 119.9° |
| O11 | C12 | H12C | H12B | 120.0° | 120.0° |
| C10 | C13 | O14 | C49 | 180.0° | 180.0° |
| C10 | C13 | O14 | C15 | 178.9° | 180.0° |
| C10 | C13 | C49 | C50 | 0.1° | 0.2° |
| C13 | C10 | C9 | H9 | 179.9° | 179.2° |
| C10 | C13 | C49 | H49 | 179.9° | 179.8° |
| C13 | O14 | C15 | C16 | 172.2° | 180.0° |
| O14 | C13 | C49 | C50 | 179.9° | 179.8° |
| C13 | O14 | C15 | H15A | 68.3° | 60.0° |
| C13 | O14 | C15 | H15B | 52.6° | 60.0° |
| O14 | C13 | C49 | H49 | 0.1° | 0.2° |
| O14 | C15 | C16 | H15A | 119.5° | 120.0° |
| O14 | C15 | C16 | H15B | 119.6° | 120.0° |
| O14 | C15 | C16 | C17 | 71.4° | 180.0° |
| C15 | O14 | C13 | C49 | 1.1° | 0.0° |
| O14 | C15 | H15A | H15B | 121.3° | 120.0° |
| O14 | C15 | C16 | H16A | 168.3° | 60.0° |
| O14 | C15 | C16 | H16B | 48.9° | 60.0° |
| C15 | C16 | C17 | H16A | 120.4° | 120.0° |
| C15 | C16 | C17 | H16B | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 176.7° | 180.0° |
| C16 | C15 | H15A | H15B | 121.3° | 120.0° |
| C15 | C16 | H16A | H16B | 119.0° | 120.0° |
| C15 | C16 | C17 | H17B | 63.2° | 60.0° |
| C15 | C16 | C17 | H17A | 56.6° | 60.0° |
| C16 | C17 | C18 | H17B | 120.1° | 120.0° |
| C16 | C17 | C18 | H17A | 120.1° | 120.1° |
| C16 | C17 | C18 | O19 | 80.0° | 0.0° |
| C16 | C17 | C18 | N20 | 98.2° | 180.0° |
| C17 | C16 | C15 | H15A | 48.1° | 60.0° |
| C17 | C16 | C15 | H15B | 169.0° | 60.0° |
| C17 | C16 | H16A | H16B | 119.0° | 120.0° |
| C16 | C17 | H17B | H17A | 119.7° | 120.0° |
| C17 | C18 | O19 | N20 | 178.0° | 180.0° |
| C17 | C18 | N20 | C21 | 175.9° | 172.1° |
| C18 | C17 | C16 | H16A | 56.3° | 60.0° |
| C18 | C17 | C16 | H16B | 63.0° | 60.0° |
| C18 | C17 | H17B | H17A | 119.6° | 120.0° |
| C17 | C18 | N20 | H20 | 4.1° | 7.9° |
| O19 | C18 | N20 | C21 | 6.0° | 7.9° |
| O19 | C18 | C17 | H17B | 159.9° | 120.0° |
| O19 | C18 | C17 | H17A | 40.1° | 120.0° |
| O19 | C18 | N20 | H20 | 174.0° | 172.1° |
| C18 | N20 | C21 | H20 | 180.0° | 179.9° |
| C18 | N20 | C21 | C22 | 178.9° | 137.8° |
| C18 | N20 | C21 | C48 | 5.9° | 42.5° |
| N20 | C18 | C17 | H17B | 21.9° | 60.0° |
| N20 | C18 | C17 | H17A | 141.7° | 59.9° |
| N20 | C21 | C22 | C48 | 175.4° | 179.7° |
| N20 | C21 | C22 | C23 | 175.1° | 179.7° |
| N20 | C21 | C48 | C47 | 174.9° | 179.7° |
| N20 | C21 | C22 | H22 | 4.9° | 0.3° |
| N20 | C21 | C48 | H48 | 5.1° | 0.3° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C48 | C47 | 0.2° | 0.1° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C21 | C48 | H48 | 179.8° | 180.0° |
| C22 | C21 | N20 | H20 | 1.1° | 42.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 179.9° | 179.9° |
| C22 | C23 | C24 | C47 | 0.0° | 0.0° |
| C23 | C22 | C21 | C48 | 0.3° | 0.1° |
| C23 | C24 | C25 | C47 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 158.9° | 0.0° |
| C23 | C24 | C47 | C48 | 0.1° | 0.0° |
| C23 | C24 | C25 | C46 | 20.6° | 179.7° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C23 | C24 | C47 | H47 | 179.9° | 180.0° |
| C24 | C25 | C26 | C46 | 179.5° | 179.8° |
| C24 | C25 | C26 | C27 | 179.3° | 180.0° |
| C24 | C25 | C46 | N44 | 179.6° | 179.8° |
| C25 | C24 | C47 | C48 | 179.8° | 179.9° |
| C25 | C24 | C23 | H23 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 0.7° | 0.0° |
| C24 | C25 | C46 | H46 | 0.5° | 0.0° |
| C25 | C24 | C47 | H47 | 0.2° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 172.2° | 180.0° |
| C25 | C26 | C27 | N44 | 0.4° | 0.1° |
| C26 | C25 | C46 | N44 | 0.0° | 0.4° |
| C26 | C25 | C24 | C47 | 21.0° | 180.0° |
| C26 | C25 | C46 | H46 | 180.0° | 179.8° |
| C26 | C27 | C28 | N44 | 171.4° | 180.0° |
| C26 | C27 | C28 | O29 | 168.1° | 175.1° |
| C26 | C27 | C28 | N30 | 10.7° | 4.9° |
| C26 | C27 | N44 | C45 | 176.0° | 180.0° |
| C26 | C27 | N44 | C46 | 0.4° | 0.3° |
| C27 | C26 | C25 | C46 | 0.2° | 0.2° |
| C27 | C28 | O29 | N30 | 178.6° | 180.0° |
| C27 | C28 | N30 | C31 | 178.2° | 174.0° |
| C28 | C27 | N44 | C45 | 11.3° | 0.1° |
| C28 | C27 | N44 | C46 | 172.3° | 179.7° |
| C28 | C27 | C26 | H26 | 7.9° | 0.0° |
| C27 | C28 | N30 | H30 | 1.8° | 6.0° |
| O29 | C28 | N30 | C31 | 3.1° | 5.9° |
| O29 | C28 | C27 | N44 | 20.6° | 4.8° |
| O29 | C28 | N30 | H30 | 176.9° | 174.0° |
| C28 | N30 | C31 | H30 | 180.0° | 180.0° |
| C28 | N30 | C31 | C32 | 170.8° | 152.3° |
| N30 | C28 | C27 | N44 | 160.7° | 175.1° |
| C28 | N30 | C31 | C43 | 10.9° | 27.5° |
| N30 | C31 | C32 | C43 | 178.3° | 179.7° |
| N30 | C31 | C32 | C33 | 178.4° | 179.8° |
| N30 | C31 | C43 | C42 | 178.3° | 179.7° |
| N30 | C31 | C32 | H32 | 1.6° | 0.3° |
| N30 | C31 | C43 | H43 | 1.7° | 0.2° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.2° | 0.0° |
| C32 | C31 | C43 | C42 | 0.1° | 0.0° |
| C31 | C32 | C33 | H33 | 179.8° | 179.9° |
| C32 | C31 | C43 | H43 | 179.9° | 180.0° |
| C32 | C31 | N30 | H30 | 9.2° | 27.8° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | N35 | 176.7° | 180.0° |
| C32 | C33 | C34 | C42 | 0.3° | 0.0° |
| C33 | C32 | C31 | C43 | 0.1° | 0.0° |
| C33 | C34 | N35 | C42 | 176.9° | 180.0° |
| C33 | C34 | N35 | C36 | 38.1° | 56.2° |
| C33 | C34 | C42 | C43 | 0.2° | 0.0° |
| C33 | C34 | N35 | C41 | 163.4° | 180.0° |
| C34 | C33 | C32 | H32 | 179.8° | 180.0° |
| C33 | C34 | C42 | H42 | 179.8° | 180.0° |
| C34 | N35 | C36 | C41 | 160.3° | 123.8° |
| C34 | N35 | C36 | C37 | 138.7° | 176.8° |
| C34 | N35 | C41 | C40 | 179.3° | 176.9° |
| N35 | C34 | C42 | C43 | 176.7° | 179.9° |
| N35 | C34 | C33 | H33 | 3.3° | 0.0° |
| C34 | N35 | C36 | H36A | 18.4° | 63.2° |
| C34 | N35 | C36 | H36B | 101.0° | 56.8° |
| C34 | N35 | C41 | H41A | 60.6° | 56.9° |
| C34 | N35 | C41 | H41B | 59.2° | 63.2° |
| N35 | C34 | C42 | H42 | 3.3° | 0.0° |
| N35 | C36 | C37 | H36A | 120.3° | 120.0° |
| N35 | C36 | C37 | H36B | 120.3° | 120.0° |
| N35 | C36 | C37 | N38 | 37.7° | 58.4° |
| C36 | N35 | C41 | C40 | 18.9° | 59.3° |
| C36 | N35 | C34 | C42 | 145.0° | 123.8° |
| N35 | C36 | H36A | H36B | 119.2° | 120.0° |
| N35 | C36 | C37 | H37A | 82.6° | 61.6° |
| N35 | C36 | C37 | H37B | 158.0° | 178.4° |
| C36 | N35 | C41 | H41A | 139.1° | 179.3° |
| C36 | N35 | C41 | H41B | 101.2° | 60.6° |
| C36 | C37 | N38 | H37A | 120.3° | 119.9° |
| C36 | C37 | N38 | H37B | 120.3° | 119.9° |
| C36 | C37 | N38 | C39 | 99.8° | 176.8° |
| C36 | C37 | N38 | C40 | 23.5° | 59.3° |
| C37 | C36 | N35 | C41 | 61.1° | 59.3° |
| C37 | C36 | H36A | H36B | 119.1° | 120.1° |
| C36 | C37 | H37A | H37B | 119.1° | 120.0° |
| C37 | N38 | C39 | C40 | 122.9° | 123.8° |
| C37 | N38 | C40 | C41 | 66.7° | 59.3° |
| N38 | C37 | C36 | H36A | 157.9° | 61.6° |
| N38 | C37 | C36 | H36B | 82.6° | 178.4° |
| N38 | C37 | H37A | H37B | 119.1° | 120.1° |
| C37 | N38 | C39 | H39C | 180.0° | 60.0° |
| C37 | N38 | C39 | H39A | 60.0° | 180.0° |
| C37 | N38 | C39 | H39B | 60.0° | 60.0° |
| C37 | N38 | C40 | H40A | 173.1° | 179.3° |
| C37 | N38 | C40 | H40B | 53.6° | 60.6° |
| C39 | N38 | C40 | C41 | 56.6° | 176.9° |
| C39 | N38 | C37 | H37A | 20.5° | 63.3° |
| C39 | N38 | C37 | H37B | 139.9° | 56.9° |
| N38 | C39 | H39C | H39A | 120.0° | 119.9° |
| N38 | C39 | H39C | H39B | 120.0° | 120.0° |
| N38 | C39 | H39A | H39B | 120.0° | 120.0° |
| C39 | N38 | C40 | H40A | 63.6° | 56.9° |
| C39 | N38 | C40 | H40B | 176.8° | 63.2° |
| N38 | C40 | C41 | H40A | 120.2° | 120.0° |
| N38 | C40 | C41 | H40B | 120.2° | 120.0° |
| N38 | C40 | C41 | N35 | 43.6° | 58.4° |
| C40 | N38 | C37 | H37A | 143.8° | 60.6° |
| C40 | N38 | C37 | H37B | 96.8° | 179.2° |
| C40 | N38 | C39 | H39C | 57.1° | 176.2° |
| C40 | N38 | C39 | H39A | 62.9° | 56.2° |
| C40 | N38 | C39 | H39B | 177.2° | 63.8° |
| N38 | C40 | H40A | H40B | 119.3° | 120.1° |
| N38 | C40 | C41 | H41A | 76.6° | 178.4° |
| N38 | C40 | C41 | H41B | 163.7° | 61.6° |
| C40 | C41 | N35 | H41A | 120.1° | 120.0° |
| C40 | C41 | N35 | H41B | 120.1° | 119.9° |
| C41 | C40 | H40A | H40B | 119.3° | 120.0° |
| C40 | C41 | H41A | H41B | 119.6° | 120.0° |
| C34 | C42 | C43 | H42 | 180.0° | 179.9° |
| C42 | C34 | N35 | C41 | 13.5° | 0.0° |
| C34 | C42 | C43 | C31 | 0.2° | 0.0° |
| C42 | C34 | C33 | H33 | 179.7° | 179.9° |
| C34 | C42 | C43 | H43 | 179.8° | 180.0° |
| C42 | C43 | C31 | H43 | 180.0° | 180.0° |
| C27 | N44 | C45 | C46 | 176.0° | 179.6° |
| C27 | N44 | C46 | C25 | 0.3° | 0.4° |
| N44 | C27 | C26 | H26 | 179.6° | 179.9° |
| C27 | N44 | C45 | H45B | 180.0° | 91.7° |
| C27 | N44 | C45 | H45C | 60.0° | 148.2° |
| C27 | N44 | C45 | H45A | 60.0° | 28.3° |
| C27 | N44 | C46 | H46 | 179.7° | 179.7° |
| C45 | N44 | C46 | C25 | 176.3° | 179.9° |
| N44 | C45 | H45B | H45C | 120.0° | 120.1° |
| N44 | C45 | H45B | H45A | 120.0° | 120.0° |
| N44 | C45 | H45C | H45A | 120.0° | 119.9° |
| C45 | N44 | C46 | H46 | 3.6° | 0.1° |
| N44 | C46 | C25 | H46 | 180.0° | 179.9° |
| C46 | N44 | C45 | H45B | 4.0° | 87.9° |
| C46 | N44 | C45 | H45C | 124.1° | 32.1° |
| C46 | N44 | C45 | H45A | 116.0° | 152.0° |
| C24 | C47 | C48 | H47 | 180.0° | 180.0° |
| C47 | C24 | C25 | C46 | 159.6° | 0.2° |
| C24 | C47 | C48 | C21 | 0.0° | 0.0° |
| C47 | C24 | C23 | H23 | 180.0° | 180.0° |
| C24 | C47 | C48 | H48 | 180.0° | 180.0° |
| C47 | C48 | C21 | H48 | 180.0° | 180.0° |
| C13 | C49 | C50 | H49 | 180.0° | 180.0° |
| C13 | C49 | C50 | N51 | 177.1° | 174.5° |
| C13 | C49 | C50 | C8 | 0.5° | 3.5° |
| C49 | C50 | N51 | C8 | 177.5° | 178.0° |
| C49 | C50 | N51 | C52 | 119.0° | 100.0° |
| C49 | C50 | N51 | H51 | 119.1° | 80.0° |
| C50 | N51 | C52 | H51 | 122.0° | 180.0° |
| C50 | N51 | C52 | O53 | 91.0° | 69.2° |
| C50 | N51 | C52 | C1 | 30.8° | 48.7° |
| N51 | C50 | C49 | H49 | 3.0° | 5.5° |
| C50 | N51 | C52 | H52 | 149.6° | 166.6° |
| N51 | C52 | O53 | C1 | 125.4° | 111.4° |
| N51 | C52 | O53 | H52 | 119.1° | 124.4° |
| N51 | C52 | C1 | N5 | 46.1° | 46.0° |
| C52 | N51 | C50 | C8 | 63.6° | 77.9° |
| N51 | C52 | C1 | H52 | 119.3° | 118.0° |
| N51 | C52 | C1 | H1 | 76.1° | 79.8° |
| N51 | C52 | O53 | H53 | 180.0° | 68.6° |
| O53 | C52 | C1 | N5 | 170.4° | 163.9° |
| O53 | C52 | C1 | H52 | 116.4° | 124.1° |
| O53 | C52 | C1 | H1 | 48.2° | 38.1° |
| O53 | C52 | N51 | H51 | 147.0° | 110.8° |
| N5 | C1 | C52 | H1 | 122.2° | 125.9° |
| N5 | C1 | C2 | H2A | 151.2° | 131.5° |
| N5 | C1 | C2 | H2B | 86.8° | 105.9° |
| C1 | N5 | C4 | H4B | 131.4° | 84.9° |
| C1 | N5 | C4 | H4A | 106.8° | 151.9° |
| N5 | C1 | C52 | H52 | 73.2° | 72.0° |
| C41 | N35 | C36 | H36A | 178.7° | 60.6° |
| C41 | N35 | C36 | H36B | 59.2° | 179.3° |
| N35 | C41 | C40 | H40A | 163.8° | 178.4° |
| N35 | C41 | C40 | H40B | 76.7° | 61.6° |
| N35 | C41 | H41A | H41B | 119.7° | 120.1° |
| C43 | C31 | C32 | H32 | 179.9° | 180.0° |
| C31 | C43 | C42 | H42 | 179.9° | 180.0° |
| C43 | C31 | N30 | H30 | 169.1° | 152.5° |
| C46 | C25 | C26 | H26 | 179.7° | 179.8° |
| C48 | C21 | C22 | H22 | 179.7° | 180.0° |
| C21 | C48 | C47 | H47 | 180.0° | 180.0° |
| C48 | C21 | N20 | H20 | 174.1° | 137.6° |
| C50 | C8 | C9 | H9 | 179.6° | 176.9° |
| C8 | C50 | C49 | H49 | 179.5° | 176.5° |
| C8 | C50 | N51 | H51 | 58.4° | 102.0° |
| C52 | C1 | C2 | H2A | 29.2° | 117.2° |
| C52 | C1 | C2 | H2B | 151.2° | 5.3° |
| C1 | C52 | N51 | H51 | 91.2° | 131.3° |
| C1 | C52 | O53 | H53 | 54.6° | 180.0° |
| H2A | C2 | C3 | H3B | 40.3° | 91.2° |
| H2A | C2 | C3 | H3A | 81.7° | 32.5° |
| H2A | C2 | C1 | H1 | 92.5° | 5.9° |
| H2B | C2 | C3 | H3B | 162.3° | 31.2° |
| H2B | C2 | C3 | H3A | 40.2° | 155.0° |
| H2B | C2 | C1 | H1 | 29.5° | 128.5° |
| H3B | C3 | C4 | H4B | 32.3° | 39.7° |
| H3B | C3 | C4 | H4A | 154.3° | 83.5° |
| H3A | C3 | C4 | H4B | 89.7° | 163.4° |
| H3A | C3 | C4 | H4A | 32.2° | 40.3° |
| H1 | C1 | C52 | H52 | 164.6° | 162.2° |
| H12A | C12 | H12C | H12B | 120.0° | 120.1° |
| H15A | C15 | C16 | H16A | 72.2° | 60.0° |
| H15A | C15 | C16 | H16B | 168.5° | 179.9° |
| H15B | C15 | C16 | H16A | 48.7° | 180.0° |
| H15B | C15 | C16 | H16B | 70.6° | 60.0° |
| H16A | C16 | C17 | H17B | 176.4° | 180.0° |
| H16A | C16 | C17 | H17A | 63.8° | 60.0° |
| H16B | C16 | C17 | H17B | 57.1° | 60.0° |
| H16B | C16 | C17 | H17A | 176.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| H32 | C32 | C33 | H33 | 0.2° | 0.0° |
| H36A | C36 | C37 | H37A | 37.6° | 178.5° |
| H36A | C36 | C37 | H37B | 81.8° | 58.4° |
| H36B | C36 | C37 | H37A | 157.1° | 58.4° |
| H36B | C36 | C37 | H37B | 37.7° | 61.7° |
| H39C | C39 | H39A | H39B | 120.0° | 120.1° |
| H40A | C40 | C41 | H41A | 43.7° | 61.6° |
| H40A | C40 | C41 | H41B | 76.1° | 58.5° |
| H40B | C40 | C41 | H41A | 163.2° | 58.4° |
| H40B | C40 | C41 | H41B | 43.4° | 178.5° |
| H42 | C42 | C43 | H43 | 0.2° | 0.1° |
| H45B | C45 | H45C | H45A | 120.0° | 120.0° |
| H47 | C47 | C48 | H48 | 0.0° | 0.0° |
| H52 | C52 | N51 | H51 | 27.6° | 13.4° |
| H52 | C52 | O53 | H53 | 60.9° | 55.8° |
