A1I3X
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 | 1.53Å | |
| 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 | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.37Å | |
| O11 | C12 | sing | 1.43Å | 1.43Å | |
| C10 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.37Å | |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | N20 | sing | 1.35Å | 1.35Å | |
| 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 | 1.49Å | |
| C28 | O29 | doub | 1.22Å | 1.23Å | |
| C28 | N30 | sing | 1.35Å | 1.36Å | |
| N30 | C31 | sing | 1.40Å | 1.42Å | |
| 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 | 1.52Å | |
| C37 | N38 | sing | 1.47Å | 1.46Å | |
| N38 | C39 | sing | 1.47Å | 1.46Å | |
| N38 | C40 | sing | 1.47Å | 1.46Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C34 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | N44 | sing | 1.38Å | 1.39Å | 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 | 1.39Å | 1.38Å | Aromatic |
| C49 | C50 | sing | 1.39Å | 1.39Å | Aromatic |
| C50 | N51 | sing | 1.37Å | 1.40Å | |
| N51 | C52 | sing | 1.49Å | 1.43Å | |
| C52 | O53 | sing | 1.43Å | 1.41Å | |
| N5 | C1 | sing | 1.49Å | 1.47Å | |
| C41 | N35 | sing | 1.47Å | 1.46Å | |
| 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 | 1.42Å | Aromatic |
| C52 | C1 | sing | 1.60Å | 1.48Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | 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 | H15B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | 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 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39C | 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 | H45A | sing | 1.09Å | 1.10Å | |
| C45 | H45C | sing | 1.09Å | 1.10Å | |
| C45 | H45B | 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 | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C49 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 104.1° | 104.5° |
| C2 | C1 | N5 | 102.9° | 105.5° |
| C2 | C1 | C52 | 115.8° | 103.4° |
| C2 | C1 | H1 | 108.3° | 113.5° |
| C1 | C2 | H2B | 110.8° | 110.5° |
| C1 | C2 | H2A | 110.8° | 110.5° |
| C2 | C3 | C4 | 105.3° | 101.8° |
| C2 | C3 | H3B | 110.5° | 110.9° |
| C2 | C3 | H3A | 110.5° | 111.0° |
| C3 | C2 | H2B | 110.8° | 109.6° |
| C3 | C2 | H2A | 110.8° | 111.2° |
| C3 | C4 | N5 | 104.2° | 103.2° |
| C3 | C4 | H4B | 110.7° | 110.7° |
| C3 | C4 | H4A | 110.8° | 110.8° |
| C4 | C3 | H3B | 110.5° | 111.0° |
| C4 | C3 | H3A | 110.5° | 111.0° |
| C4 | N5 | C6 | 121.3° | 130.6° |
| C4 | N5 | C1 | 111.9° | 109.1° |
| N5 | C4 | H4B | 110.8° | 110.7° |
| N5 | C4 | H4A | 110.8° | 110.7° |
| N5 | C6 | O7 | 121.1° | 122.1° |
| N5 | C6 | C8 | 119.9° | 115.6° |
| C6 | N5 | C1 | 126.7° | 120.0° |
| O7 | C6 | C8 | 119.0° | 122.3° |
| C6 | C8 | C9 | 112.8° | 122.6° |
| C6 | C8 | C50 | 127.6° | 114.4° |
| C8 | C9 | C10 | 120.9° | 118.0° |
| C9 | C8 | C50 | 119.5° | 122.9° |
| C8 | C9 | H9 | 119.5° | 121.0° |
| C9 | C10 | O11 | 125.1° | 120.1° |
| C9 | C10 | C13 | 119.6° | 119.8° |
| C10 | C9 | H9 | 119.6° | 121.0° |
| C10 | O11 | C12 | 117.6° | 116.9° |
| O11 | C10 | C13 | 115.2° | 120.1° |
| O11 | C12 | H12A | 109.5° | 109.4° |
| O11 | C12 | H12C | 109.4° | 109.5° |
| O11 | C12 | H12B | 109.5° | 109.4° |
| C10 | C13 | O14 | 116.2° | 119.4° |
| C10 | C13 | C49 | 119.8° | 121.3° |
| C13 | O14 | C15 | 117.5° | 117.0° |
| O14 | C13 | C49 | 123.9° | 119.3° |
| O14 | C15 | C16 | 106.6° | 109.5° |
| O14 | C15 | H15B | 110.2° | 109.5° |
| O14 | C15 | H15A | 110.2° | 109.4° |
| C15 | C16 | C17 | 112.3° | 109.5° |
| C16 | C15 | H15B | 110.2° | 109.5° |
| C16 | C15 | H15A | 110.2° | 109.5° |
| C15 | C16 | H16B | 108.8° | 109.5° |
| C15 | C16 | H16A | 108.8° | 109.5° |
| C16 | C17 | C18 | 111.5° | 109.5° |
| C17 | C16 | H16B | 108.8° | 109.5° |
| C17 | C16 | H16A | 108.8° | 109.5° |
| C16 | C17 | H17A | 109.0° | 109.5° |
| C16 | C17 | H17B | 109.0° | 109.5° |
| C17 | C18 | O19 | 121.5° | 120.0° |
| C17 | C18 | N20 | 114.5° | 120.0° |
| C18 | C17 | H17A | 109.0° | 109.5° |
| C18 | C17 | H17B | 109.0° | 109.5° |
| O19 | C18 | N20 | 124.0° | 120.1° |
| C18 | N20 | C21 | 128.1° | 119.9° |
| C18 | N20 | H20 | 115.9° | 120.0° |
| N20 | C21 | C22 | 117.5° | 119.9° |
| N20 | C21 | C48 | 123.1° | 120.0° |
| C21 | N20 | H20 | 115.9° | 120.0° |
| C21 | C22 | C23 | 120.3° | 120.1° |
| C22 | C21 | C48 | 119.2° | 120.1° |
| C21 | C22 | H22 | 119.8° | 119.9° |
| C22 | C23 | C24 | 120.9° | 119.9° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C23 | C24 | C47 | 118.4° | 119.9° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| C24 | C25 | C26 | 127.2° | 126.3° |
| C25 | C24 | C47 | 120.7° | 120.1° |
| C24 | C25 | C46 | 126.5° | 126.3° |
| C25 | C26 | C27 | 106.9° | 107.0° |
| C26 | C25 | C46 | 106.0° | 107.4° |
| C25 | C26 | H26 | 126.6° | 126.5° |
| C26 | C27 | C28 | 127.4° | 126.0° |
| C26 | C27 | N44 | 107.7° | 108.0° |
| C27 | C26 | H26 | 126.6° | 126.5° |
| C27 | C28 | O29 | 122.0° | 120.0° |
| C27 | C28 | N30 | 114.5° | 120.0° |
| C28 | C27 | N44 | 124.9° | 126.0° |
| O29 | C28 | N30 | 123.5° | 120.0° |
| C28 | N30 | C31 | 128.5° | 120.0° |
| C28 | N30 | H30 | 115.8° | 120.0° |
| N30 | C31 | C32 | 119.1° | 120.0° |
| N30 | C31 | C43 | 121.8° | 120.0° |
| C31 | N30 | H30 | 115.8° | 120.0° |
| C31 | C32 | C33 | 120.5° | 120.0° |
| C32 | C31 | C43 | 118.9° | 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° | 120.0° |
| C33 | C34 | N35 | 120.7° | 120.0° |
| C33 | C34 | C42 | 118.7° | 120.0° |
| C34 | C33 | H33 | 119.6° | 120.0° |
| C34 | N35 | C36 | 119.1° | 110.9° |
| N35 | C34 | C42 | 120.5° | 120.0° |
| C34 | N35 | C41 | 117.6° | 111.0° |
| N35 | C36 | C37 | 110.3° | 109.3° |
| C36 | N35 | C41 | 110.8° | 110.9° |
| N35 | C36 | H36A | 109.3° | 109.5° |
| N35 | C36 | H36B | 109.2° | 109.5° |
| C36 | C37 | N38 | 111.0° | 109.3° |
| C37 | C36 | H36A | 109.2° | 109.5° |
| C37 | C36 | H36B | 109.3° | 109.5° |
| C36 | C37 | H37A | 109.1° | 109.5° |
| C36 | C37 | H37B | 109.1° | 109.5° |
| C37 | N38 | C39 | 110.7° | 111.0° |
| C37 | N38 | C40 | 109.6° | 110.9° |
| N38 | C37 | H37A | 109.1° | 109.5° |
| N38 | C37 | H37B | 109.1° | 109.5° |
| C39 | N38 | C40 | 110.6° | 111.0° |
| N38 | C39 | H39A | 109.5° | 109.5° |
| N38 | C39 | H39C | 109.5° | 109.5° |
| N38 | C39 | H39B | 109.5° | 109.4° |
| N38 | C40 | C41 | 110.9° | 109.4° |
| N38 | C40 | H40A | 109.1° | 109.4° |
| N38 | C40 | H40B | 109.1° | 109.5° |
| C40 | C41 | N35 | 110.1° | 109.3° |
| C41 | C40 | H40A | 109.1° | 109.5° |
| C41 | C40 | H40B | 109.1° | 109.5° |
| C40 | C41 | H41A | 109.3° | 109.5° |
| C40 | C41 | H41B | 109.3° | 109.5° |
| C34 | C42 | C43 | 120.7° | 120.0° |
| C34 | C42 | H42 | 119.7° | 120.0° |
| C42 | C43 | C31 | 120.5° | 120.0° |
| C43 | C42 | H42 | 119.6° | 120.0° |
| C42 | C43 | H43 | 119.8° | 120.0° |
| C27 | N44 | C45 | 127.5° | 125.6° |
| C27 | N44 | C46 | 109.0° | 108.9° |
| C45 | N44 | C46 | 123.5° | 125.5° |
| N44 | C45 | H45A | 109.5° | 109.5° |
| N44 | C45 | H45C | 109.5° | 109.5° |
| N44 | C45 | H45B | 109.5° | 109.4° |
| N44 | C46 | C25 | 110.4° | 108.6° |
| N44 | C46 | H46 | 124.8° | 125.7° |
| C24 | C47 | C48 | 120.9° | 120.0° |
| C24 | C47 | H47 | 119.6° | 120.0° |
| C47 | C48 | C21 | 120.3° | 120.1° |
| C48 | C47 | H47 | 119.5° | 120.0° |
| C47 | C48 | H48 | 119.9° | 120.0° |
| C13 | C49 | C50 | 121.9° | 119.2° |
| C13 | C49 | H2 | 119.1° | 120.4° |
| C49 | C50 | N51 | 117.2° | 121.3° |
| C49 | C50 | C8 | 118.3° | 118.7° |
| C50 | C49 | H2 | 119.1° | 120.4° |
| C50 | N51 | C52 | 134.5° | 121.2° |
| N51 | C50 | C8 | 124.6° | 119.9° |
| C50 | N51 | H51 | 102.9° | 119.3° |
| N51 | C52 | O53 | 112.0° | 111.1° |
| N51 | C52 | C1 | 107.7° | 101.2° |
| N51 | C52 | H52 | 109.0° | 111.1° |
| C52 | N51 | H51 | 102.9° | 119.5° |
| O53 | C52 | C1 | 110.2° | 111.1° |
| O53 | C52 | H52 | 109.4° | 111.0° |
| C52 | O53 | H53 | 109.5° | 114.0° |
| N5 | C1 | C52 | 111.5° | 106.0° |
| N5 | C1 | H1 | 109.1° | 114.1° |
| N35 | C41 | H41A | 109.3° | 109.5° |
| N35 | C41 | H41B | 109.3° | 109.5° |
| C31 | C43 | H43 | 119.7° | 120.0° |
| C25 | C46 | H46 | 124.8° | 125.7° |
| C21 | C48 | H48 | 119.8° | 119.9° |
| C52 | C1 | H1 | 109.0° | 113.5° |
| C1 | C52 | H52 | 108.4° | 111.0° |
| H4B | C4 | H4A | 109.5° | 110.6° |
| H3B | C3 | H3A | 109.5° | 110.9° |
| H2B | C2 | H2A | 109.5° | 110.4° |
| H12A | C12 | H12C | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.4° | 109.5° |
| H12C | C12 | H12B | 109.5° | 109.5° |
| H15B | C15 | H15A | 109.4° | 109.5° |
| H16B | C16 | H16A | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H36A | C36 | H36B | 109.5° | 109.5° |
| H37A | C37 | H37B | 109.5° | 109.5° |
| H39A | C39 | H39C | 109.5° | 109.5° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| H39C | C39 | H39B | 109.5° | 109.4° |
| H40A | C40 | H40B | 109.5° | 109.5° |
| H41A | C41 | H41B | 109.5° | 109.5° |
| H45A | C45 | H45C | 109.5° | 109.5° |
| H45A | C45 | H45B | 109.4° | 109.5° |
| H45C | C45 | H45B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2B | 119.1° | 118.4° |
| C1 | C2 | C3 | H2A | 119.1° | 119.2° |
| C1 | C2 | C3 | C4 | 33.0° | 31.8° |
| C2 | C1 | N5 | C4 | 20.3° | 13.2° |
| C2 | C1 | N5 | C6 | 156.3° | 162.2° |
| C2 | C1 | C52 | N51 | 169.8° | 156.8° |
| C2 | C1 | C52 | O53 | 67.8° | 38.8° |
| C2 | C1 | N5 | C52 | 124.7° | 109.2° |
| C2 | C1 | N5 | H1 | 114.8° | 125.2° |
| C2 | C1 | C52 | H1 | 122.3° | 123.4° |
| C1 | C2 | C3 | H3B | 86.3° | 86.3° |
| C1 | C2 | C3 | H3A | 152.4° | 150.0° |
| C1 | C2 | H2B | H2A | 122.5° | 122.5° |
| C2 | C1 | C52 | H52 | 52.0° | 85.2° |
| C2 | C3 | C4 | H3B | 119.3° | 118.1° |
| C2 | C3 | C4 | H3A | 119.3° | 118.2° |
| C2 | C3 | C4 | N5 | 20.6° | 40.0° |
| C3 | C2 | C1 | N5 | 32.3° | 12.7° |
| C3 | C2 | C1 | C52 | 89.6° | 123.7° |
| C2 | C3 | C4 | H4B | 139.8° | 78.4° |
| C2 | C3 | C4 | H4A | 98.5° | 158.5° |
| C2 | C3 | H3B | H3A | 121.9° | 123.8° |
| C3 | C2 | C1 | H1 | 147.7° | 112.9° |
| C3 | C2 | H2B | H2A | 122.5° | 122.9° |
| C3 | C4 | N5 | H4B | 119.1° | 118.4° |
| C3 | C4 | N5 | H4A | 119.2° | 118.6° |
| C3 | C4 | N5 | C6 | 176.7° | 141.2° |
| C3 | C4 | N5 | C1 | 0.1° | 33.6° |
| C3 | C4 | H4B | H4A | 122.4° | 123.2° |
| C4 | C3 | H3B | H3A | 121.9° | 123.8° |
| C4 | C3 | C2 | H2B | 152.2° | 150.2° |
| C4 | C3 | C2 | H2A | 86.1° | 87.4° |
| C4 | N5 | C6 | C1 | 176.2° | 174.2° |
| C4 | N5 | C6 | O7 | 41.8° | 6.7° |
| C4 | N5 | C6 | C8 | 138.3° | 173.2° |
| C4 | N5 | C1 | C52 | 104.5° | 96.0° |
| N5 | C4 | H4B | H4A | 122.5° | 123.0° |
| N5 | C4 | C3 | H3B | 98.7° | 78.1° |
| N5 | C4 | C3 | H3A | 140.0° | 158.2° |
| C4 | N5 | C1 | H1 | 135.1° | 138.4° |
| N5 | C6 | O7 | C8 | 179.9° | 179.9° |
| N5 | C6 | C8 | C9 | 168.2° | 131.9° |
| N5 | C6 | C8 | C50 | 15.8° | 50.9° |
| C6 | N5 | C1 | C52 | 79.0° | 88.7° |
| C6 | N5 | C4 | H4B | 64.2° | 100.5° |
| C6 | N5 | C4 | H4A | 57.5° | 22.6° |
| C6 | N5 | C1 | H1 | 41.4° | 36.9° |
| O7 | C6 | C8 | C9 | 11.9° | 48.1° |
| O7 | C6 | N5 | C1 | 134.5° | 167.5° |
| O7 | C6 | C8 | C50 | 164.1° | 129.0° |
| C6 | C8 | C9 | C50 | 176.3° | 176.9° |
| C6 | C8 | C9 | C10 | 176.1° | 173.5° |
| C6 | C8 | C50 | C49 | 175.4° | 172.7° |
| C6 | C8 | C50 | N51 | 4.8° | 9.6° |
| C8 | C6 | N5 | C1 | 45.4° | 12.5° |
| C6 | C8 | C9 | H9 | 3.9° | 6.5° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | O11 | 176.3° | 179.8° |
| C8 | C9 | C10 | C13 | 0.4° | 0.3° |
| C9 | C8 | C50 | C49 | 0.3° | 4.4° |
| C9 | C8 | C50 | N51 | 179.5° | 173.2° |
| C9 | C10 | O11 | C13 | 176.8° | 180.0° |
| C9 | C10 | O11 | C12 | 10.7° | 0.0° |
| C9 | C10 | C13 | O14 | 175.3° | 178.3° |
| C9 | C10 | C13 | C49 | 0.7° | 1.7° |
| C10 | C9 | C8 | C50 | 0.2° | 3.4° |
| O11 | C10 | C13 | O14 | 7.6° | 1.7° |
| O11 | C10 | C13 | C49 | 176.3° | 178.3° |
| C10 | O11 | C12 | H12A | 180.0° | 180.0° |
| C10 | O11 | C12 | H12C | 60.0° | 59.9° |
| C10 | O11 | C12 | H12B | 60.0° | 60.1° |
| O11 | C10 | C9 | H9 | 3.6° | 0.3° |
| C12 | O11 | C10 | C13 | 166.1° | 180.0° |
| O11 | C12 | H12A | H12C | 120.0° | 120.0° |
| O11 | C12 | H12A | H12B | 120.0° | 120.0° |
| O11 | C12 | H12C | H12B | 120.0° | 120.0° |
| C10 | C13 | O14 | C49 | 175.9° | 180.0° |
| C10 | C13 | O14 | C15 | 175.1° | 180.0° |
| C10 | C13 | C49 | C50 | 0.6° | 0.7° |
| C13 | C10 | C9 | H9 | 179.7° | 179.7° |
| C10 | C13 | C49 | H2 | 179.4° | 179.4° |
| C13 | O14 | C15 | C16 | 177.5° | 180.0° |
| O14 | C13 | C49 | C50 | 175.2° | 179.3° |
| C13 | O14 | C15 | H15B | 57.9° | 60.0° |
| C13 | O14 | C15 | H15A | 62.9° | 60.0° |
| O14 | C13 | C49 | H2 | 4.8° | 0.6° |
| O14 | C15 | C16 | H15B | 119.6° | 120.0° |
| O14 | C15 | C16 | H15A | 119.5° | 120.0° |
| O14 | C15 | C16 | C17 | 63.2° | 180.0° |
| C15 | O14 | C13 | C49 | 0.8° | 0.0° |
| O14 | C15 | H15B | H15A | 121.3° | 120.0° |
| O14 | C15 | C16 | H16B | 176.4° | 60.0° |
| O14 | C15 | C16 | H16A | 57.2° | 60.0° |
| C15 | C16 | C17 | H16B | 120.4° | 120.1° |
| C15 | C16 | C17 | H16A | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 173.1° | 180.0° |
| C16 | C15 | H15B | H15A | 121.3° | 120.0° |
| C15 | C16 | H16B | H16A | 118.7° | 120.0° |
| C15 | C16 | C17 | H17A | 52.8° | 60.0° |
| C15 | C16 | C17 | H17B | 66.6° | 60.0° |
| C16 | C17 | C18 | H17A | 120.3° | 120.0° |
| C16 | C17 | C18 | H17B | 120.3° | 120.0° |
| C16 | C17 | C18 | O19 | 31.7° | 0.0° |
| C16 | C17 | C18 | N20 | 147.1° | 180.0° |
| C17 | C16 | C15 | H15B | 56.3° | 60.0° |
| C17 | C16 | C15 | H15A | 177.2° | 60.0° |
| C17 | C16 | H16B | H16A | 118.7° | 120.0° |
| C16 | C17 | H17A | H17B | 119.1° | 120.0° |
| C17 | C18 | O19 | N20 | 178.7° | 179.9° |
| C17 | C18 | N20 | C21 | 177.6° | 172.1° |
| C18 | C17 | C16 | H16B | 66.5° | 59.9° |
| C18 | C17 | C16 | H16A | 52.7° | 60.0° |
| C18 | C17 | H17A | H17B | 119.1° | 120.0° |
| C17 | C18 | N20 | H20 | 2.4° | 7.8° |
| O19 | C18 | N20 | C21 | 1.1° | 7.9° |
| O19 | C18 | C17 | H17A | 152.0° | 120.0° |
| O19 | C18 | C17 | H17B | 88.6° | 120.0° |
| O19 | C18 | N20 | H20 | 178.8° | 172.1° |
| C18 | N20 | C21 | H20 | 180.0° | 180.0° |
| C18 | N20 | C21 | C22 | 146.9° | 137.9° |
| C18 | N20 | C21 | C48 | 28.2° | 42.5° |
| N20 | C18 | C17 | H17A | 26.8° | 60.0° |
| N20 | C18 | C17 | H17B | 92.6° | 60.0° |
| N20 | C21 | C22 | C48 | 175.3° | 179.7° |
| N20 | C21 | C22 | C23 | 174.9° | 179.7° |
| N20 | C21 | C48 | C47 | 174.6° | 179.7° |
| N20 | C21 | C22 | H22 | 5.1° | 0.3° |
| N20 | C21 | C48 | H48 | 5.4° | 0.3° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C22 | C21 | C48 | C47 | 0.4° | 0.1° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C21 | C48 | H48 | 179.6° | 179.9° |
| C22 | C21 | N20 | H20 | 33.2° | 42.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 171.2° | 180.0° |
| C22 | C23 | C24 | C47 | 0.3° | 0.1° |
| C23 | C22 | C21 | C48 | 0.4° | 0.1° |
| C23 | C24 | C25 | C47 | 171.3° | 179.9° |
| C23 | C24 | C25 | C26 | 166.9° | 0.1° |
| C23 | C24 | C47 | C48 | 0.4° | 0.0° |
| C23 | C24 | C25 | C46 | 19.9° | 179.7° |
| C24 | C23 | C22 | H22 | 179.9° | 180.0° |
| C23 | C24 | C47 | H47 | 179.7° | 180.0° |
| C24 | C25 | C26 | C46 | 174.3° | 179.7° |
| C24 | C25 | C26 | C27 | 174.2° | 179.9° |
| C24 | C25 | C46 | N44 | 174.2° | 179.9° |
| C25 | C24 | C47 | C48 | 171.1° | 180.0° |
| C25 | C24 | C23 | H23 | 8.8° | 0.0° |
| C24 | C25 | C26 | H26 | 5.7° | 0.1° |
| C24 | C25 | C46 | H46 | 5.8° | 0.0° |
| C25 | C24 | C47 | H47 | 8.9° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 179.2° | 180.0° |
| C25 | C26 | C27 | N44 | 0.0° | 0.1° |
| C26 | C25 | C46 | N44 | 0.1° | 0.4° |
| C26 | C25 | C24 | C47 | 21.8° | 180.0° |
| C26 | C25 | C46 | H46 | 179.9° | 179.8° |
| C26 | C27 | C28 | N44 | 179.0° | 179.9° |
| C26 | C27 | C28 | O29 | 176.6° | 175.2° |
| C26 | C27 | C28 | N30 | 3.2° | 4.9° |
| C26 | C27 | N44 | C45 | 177.3° | 180.0° |
| C26 | C27 | N44 | C46 | 0.1° | 0.3° |
| C27 | C26 | C25 | C46 | 0.0° | 0.2° |
| C27 | C28 | O29 | N30 | 179.9° | 179.9° |
| C27 | C28 | N30 | C31 | 179.8° | 174.0° |
| C28 | C27 | N44 | C45 | 1.9° | 0.1° |
| C28 | C27 | N44 | C46 | 179.3° | 179.8° |
| C28 | C27 | C26 | H26 | 0.8° | 0.0° |
| C27 | C28 | N30 | H30 | 0.2° | 6.0° |
| O29 | C28 | N30 | C31 | 0.1° | 5.9° |
| O29 | C28 | C27 | N44 | 2.4° | 4.8° |
| O29 | C28 | N30 | H30 | 179.9° | 174.1° |
| C28 | N30 | C31 | H30 | 180.0° | 180.0° |
| C28 | N30 | C31 | C32 | 176.2° | 152.3° |
| N30 | C28 | C27 | N44 | 177.8° | 175.2° |
| C28 | N30 | C31 | C43 | 8.0° | 27.5° |
| N30 | C31 | C32 | C43 | 175.9° | 179.8° |
| N30 | C31 | C32 | C33 | 175.7° | 179.8° |
| N30 | C31 | C43 | C42 | 175.6° | 179.8° |
| N30 | C31 | C32 | H32 | 4.3° | 0.2° |
| N30 | C31 | C43 | H43 | 4.4° | 0.2° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.1° | 0.1° |
| C32 | C31 | C43 | C42 | 0.3° | 0.0° |
| C31 | C32 | C33 | H33 | 179.9° | 180.0° |
| C32 | C31 | C43 | H43 | 179.7° | 180.0° |
| C32 | C31 | N30 | H30 | 3.8° | 27.7° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | N35 | 177.8° | 180.0° |
| C32 | C33 | C34 | C42 | 0.1° | 0.1° |
| C33 | C32 | C31 | C43 | 0.3° | 0.0° |
| C33 | C34 | N35 | C42 | 177.9° | 179.9° |
| C33 | C34 | N35 | C36 | 0.9° | 56.3° |
| C33 | C34 | C42 | C43 | 0.1° | 0.1° |
| C33 | C34 | N35 | C41 | 137.7° | 180.0° |
| C34 | C33 | C32 | H32 | 179.9° | 180.0° |
| C33 | C34 | C42 | H42 | 179.9° | 179.9° |
| C34 | N35 | C36 | C41 | 141.2° | 123.8° |
| C34 | N35 | C36 | C37 | 162.4° | 176.8° |
| C34 | N35 | C41 | C40 | 161.0° | 176.8° |
| N35 | C34 | C42 | C43 | 177.8° | 180.0° |
| N35 | C34 | C33 | H33 | 2.2° | 0.1° |
| C34 | N35 | C36 | H36A | 42.2° | 63.2° |
| C34 | N35 | C36 | H36B | 77.5° | 56.9° |
| C34 | N35 | C41 | H41A | 41.0° | 56.9° |
| C34 | N35 | C41 | H41B | 78.8° | 63.2° |
| N35 | C34 | C42 | H42 | 2.2° | 0.1° |
| N35 | C36 | C37 | H36A | 120.1° | 119.9° |
| N35 | C36 | C37 | H36B | 120.1° | 120.0° |
| N35 | C36 | C37 | N38 | 56.9° | 58.4° |
| C36 | N35 | C41 | C40 | 57.2° | 59.4° |
| C36 | N35 | C34 | C42 | 177.0° | 123.9° |
| N35 | C36 | H36A | H36B | 119.6° | 120.1° |
| N35 | C36 | C37 | H37A | 63.3° | 61.5° |
| N35 | C36 | C37 | H37B | 177.1° | 178.4° |
| C36 | N35 | C41 | H41A | 177.2° | 179.3° |
| C36 | N35 | C41 | H41B | 62.9° | 60.6° |
| C36 | C37 | N38 | H37A | 120.2° | 119.9° |
| C36 | C37 | N38 | H37B | 120.2° | 120.0° |
| C36 | C37 | N38 | C39 | 179.8° | 176.8° |
| C36 | C37 | N38 | C40 | 57.6° | 59.3° |
| C37 | C36 | N35 | C41 | 56.5° | 59.4° |
| C37 | C36 | H36A | H36B | 119.6° | 120.1° |
| C36 | C37 | H37A | H37B | 119.3° | 120.0° |
| C37 | N38 | C39 | C40 | 121.6° | 123.8° |
| C37 | N38 | C40 | C41 | 58.3° | 59.4° |
| N38 | C37 | C36 | H36A | 177.0° | 61.5° |
| N38 | C37 | C36 | H36B | 63.2° | 178.4° |
| N38 | C37 | H37A | H37B | 119.3° | 120.1° |
| C37 | N38 | C39 | H39A | 180.0° | 60.0° |
| C37 | N38 | C39 | H39C | 60.0° | 180.0° |
| C37 | N38 | C39 | H39B | 60.0° | 60.0° |
| C37 | N38 | C40 | H40A | 61.9° | 179.3° |
| C37 | N38 | C40 | H40B | 178.5° | 60.7° |
| C39 | N38 | C40 | C41 | 179.4° | 176.8° |
| C39 | N38 | C37 | H37A | 59.6° | 63.3° |
| C39 | N38 | C37 | H37B | 60.0° | 56.8° |
| N38 | C39 | H39A | H39C | 120.0° | 120.1° |
| N38 | C39 | H39A | H39B | 120.0° | 120.0° |
| N38 | C39 | H39C | H39B | 120.0° | 119.9° |
| C39 | N38 | C40 | H40A | 60.4° | 56.9° |
| C39 | N38 | C40 | H40B | 59.2° | 63.2° |
| N38 | C40 | C41 | H40A | 120.2° | 119.9° |
| N38 | C40 | C41 | H40B | 120.2° | 120.0° |
| N38 | C40 | C41 | N35 | 58.3° | 58.4° |
| C40 | N38 | C37 | H37A | 62.6° | 60.6° |
| C40 | N38 | C37 | H37B | 177.8° | 179.3° |
| C40 | N38 | C39 | H39A | 58.4° | 176.2° |
| C40 | N38 | C39 | H39C | 61.7° | 56.2° |
| C40 | N38 | C39 | H39B | 178.3° | 63.7° |
| N38 | C40 | H40A | H40B | 119.3° | 120.1° |
| N38 | C40 | C41 | H41A | 178.4° | 178.4° |
| N38 | C40 | C41 | H41B | 61.8° | 61.5° |
| C40 | C41 | N35 | H41A | 120.1° | 120.0° |
| C40 | C41 | N35 | H41B | 120.1° | 120.0° |
| C41 | C40 | H40A | H40B | 119.4° | 120.1° |
| C40 | C41 | H41A | H41B | 119.7° | 120.1° |
| C34 | C42 | C43 | H42 | 180.0° | 180.0° |
| C42 | C34 | N35 | C41 | 44.4° | 0.1° |
| C34 | C42 | C43 | C31 | 0.0° | 0.0° |
| C42 | C34 | C33 | H33 | 179.9° | 180.0° |
| C34 | C42 | C43 | H43 | 179.9° | 179.9° |
| C42 | C43 | C31 | H43 | 180.0° | 180.0° |
| C27 | N44 | C45 | C46 | 177.1° | 179.6° |
| C27 | N44 | C46 | C25 | 0.1° | 0.4° |
| N44 | C27 | C26 | H26 | 179.9° | 179.9° |
| C27 | N44 | C45 | H45A | 180.0° | 91.7° |
| C27 | N44 | C45 | H45C | 60.0° | 148.3° |
| C27 | N44 | C45 | H45B | 60.0° | 28.3° |
| C27 | N44 | C46 | H46 | 179.9° | 179.7° |
| C45 | N44 | C46 | C25 | 177.4° | 179.9° |
| N44 | C45 | H45A | H45C | 120.0° | 120.0° |
| N44 | C45 | H45A | H45B | 120.0° | 120.0° |
| N44 | C45 | H45C | H45B | 120.0° | 119.9° |
| C45 | N44 | C46 | H46 | 2.6° | 0.0° |
| N44 | C46 | C25 | H46 | 180.0° | 179.9° |
| C46 | N44 | C45 | H45A | 2.9° | 87.9° |
| C46 | N44 | C45 | H45C | 123.0° | 32.1° |
| C46 | N44 | C45 | H45B | 117.0° | 152.1° |
| C24 | C47 | C48 | H47 | 180.0° | 180.0° |
| C47 | C24 | C25 | C46 | 151.4° | 0.3° |
| C24 | C47 | C48 | C21 | 0.0° | 0.0° |
| C47 | C24 | C23 | H23 | 179.7° | 180.0° |
| C24 | C47 | C48 | H48 | 180.0° | 179.9° |
| C47 | C48 | C21 | H48 | 180.0° | 180.0° |
| C13 | C49 | C50 | H2 | 180.0° | 179.9° |
| C13 | C49 | C50 | N51 | 179.9° | 175.4° |
| C13 | C49 | C50 | C8 | 0.0° | 2.3° |
| C49 | C50 | N51 | C8 | 179.8° | 177.6° |
| C49 | C50 | N51 | C52 | 160.3° | 100.7° |
| C49 | C50 | N51 | H51 | 37.2° | 79.3° |
| C50 | N51 | C52 | H51 | 123.1° | 180.0° |
| C50 | N51 | C52 | O53 | 67.9° | 166.3° |
| C50 | N51 | C52 | C1 | 53.4° | 48.3° |
| C50 | N51 | C52 | H52 | 170.8° | 69.6° |
| N51 | C50 | C49 | H2 | 0.1° | 4.7° |
| N51 | C52 | O53 | C1 | 119.8° | 111.8° |
| N51 | C52 | O53 | H52 | 121.0° | 124.2° |
| N51 | C52 | C1 | N5 | 73.0° | 46.2° |
| C52 | N51 | C50 | C8 | 19.5° | 76.9° |
| N51 | C52 | C1 | H52 | 117.8° | 118.0° |
| N51 | C52 | C1 | H1 | 47.5° | 79.8° |
| N51 | C52 | O53 | H53 | 180.0° | 68.2° |
| O53 | C52 | C1 | N5 | 49.4° | 71.8° |
| O53 | C52 | C1 | H52 | 119.8° | 124.0° |
| O53 | C52 | C1 | H1 | 169.9° | 162.2° |
| O53 | C52 | N51 | H51 | 55.2° | 13.7° |
| N5 | C1 | C52 | H1 | 120.5° | 126.0° |
| C1 | N5 | C4 | H4B | 119.0° | 84.8° |
| C1 | N5 | C4 | H4A | 119.3° | 152.2° |
| N5 | C1 | C2 | H2B | 151.4° | 130.5° |
| N5 | C1 | C2 | H2A | 86.8° | 107.0° |
| N5 | C1 | C52 | H52 | 169.2° | 164.2° |
| C41 | N35 | C36 | H36A | 176.6° | 60.6° |
| C41 | N35 | C36 | H36B | 63.6° | 179.3° |
| N35 | C41 | C40 | H40A | 61.9° | 178.3° |
| N35 | C41 | C40 | H40B | 178.5° | 61.6° |
| N35 | C41 | H41A | H41B | 119.7° | 120.0° |
| C43 | C31 | C32 | H32 | 179.7° | 180.0° |
| C31 | C43 | C42 | H42 | 180.0° | 180.0° |
| C43 | C31 | N30 | H30 | 172.0° | 152.5° |
| C46 | C25 | C26 | H26 | 180.0° | 179.8° |
| C48 | C21 | C22 | H22 | 179.5° | 180.0° |
| C21 | C48 | C47 | H47 | 180.0° | 180.0° |
| C48 | C21 | N20 | H20 | 151.7° | 137.5° |
| C50 | C8 | C9 | H9 | 179.8° | 176.6° |
| C8 | C50 | N51 | H51 | 142.6° | 103.0° |
| C8 | C50 | C49 | H2 | 179.9° | 177.6° |
| C52 | C1 | C2 | H2B | 29.5° | 118.5° |
| C52 | C1 | C2 | H2A | 151.2° | 4.0° |
| C1 | C52 | N51 | H51 | 176.5° | 131.6° |
| C1 | C52 | O53 | H53 | 60.2° | 180.0° |
| H4B | C4 | C3 | H3B | 20.4° | 163.5° |
| H4B | C4 | C3 | H3A | 100.9° | 39.8° |
| H4A | C4 | C3 | H3B | 142.1° | 40.4° |
| H4A | C4 | C3 | H3A | 20.8° | 83.3° |
| H3B | C3 | C2 | H2B | 32.8° | 32.1° |
| H3B | C3 | C2 | H2A | 154.5° | 154.5° |
| H3A | C3 | C2 | H2B | 88.5° | 91.6° |
| H3A | C3 | C2 | H2A | 33.2° | 30.8° |
| H1 | C1 | C2 | H2B | 93.2° | 4.9° |
| H1 | C1 | C2 | H2A | 28.6° | 127.4° |
| H1 | C1 | C52 | H52 | 70.3° | 38.2° |
| H12A | C12 | H12C | H12B | 120.0° | 120.0° |
| H15B | C15 | C16 | H16B | 64.1° | 60.1° |
| H15B | C15 | C16 | H16A | 176.8° | NaN° |
| H15A | C15 | C16 | H16B | 56.8° | 179.9° |
| H15A | C15 | C16 | H16A | 62.4° | 60.0° |
| H16B | C16 | C17 | H17A | 173.2° | 180.0° |
| H16B | C16 | C17 | H17B | 53.8° | 60.1° |
| H16A | C16 | C17 | H17A | 67.6° | 60.0° |
| H16A | C16 | C17 | H17B | 173.0° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| H32 | C32 | C33 | H33 | 0.1° | 0.1° |
| H36A | C36 | C37 | H37A | 56.8° | 178.5° |
| H36A | C36 | C37 | H37B | 62.7° | 58.5° |
| H36B | C36 | C37 | H37A | 176.6° | 58.4° |
| H36B | C36 | C37 | H37B | 57.0° | 61.6° |
| H39A | C39 | H39C | H39B | 120.0° | 120.0° |
| H40A | C40 | C41 | H41A | 58.2° | 61.7° |
| H40A | C40 | C41 | H41B | 178.0° | 58.4° |
| H40B | C40 | C41 | H41A | 61.4° | 58.4° |
| H40B | C40 | C41 | H41B | 58.4° | 178.5° |
| H42 | C42 | C43 | H43 | 0.1° | 0.0° |
| H45A | C45 | H45C | H45B | 120.0° | 120.1° |
| H47 | C47 | C48 | H48 | 0.0° | 0.0° |
| H52 | C52 | N51 | H51 | 66.1° | 110.4° |
| H52 | C52 | O53 | H53 | 59.0° | 55.9° |
