A1A6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N10 | sing | 1.47Å | 1.46Å | |
| N10 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
| N10 | C9 | sing | 1.35Å | 1.34Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.49Å | 1.48Å | |
| C7 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N18 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| N17 | N18 | sing | 1.40Å | 1.35Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O48 | C33 | doub | 1.21Å | 1.23Å | |
| N18 | C19 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.47Å | |
| C15 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| C45 | C42 | sing | 1.53Å | 1.53Å | |
| C16 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C41 | C42 | sing | 1.54Å | 1.55Å | |
| C41 | N40 | sing | 1.48Å | 1.47Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C2 | C25 | sing | 1.48Å | 1.50Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C30 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C44 | sing | 1.54Å | 1.55Å | |
| C33 | N34 | sing | 1.35Å | 1.34Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.51Å | 1.51Å | |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.46Å | 1.46Å | |
| C4 | C24 | sing | 1.53Å | 1.52Å | |
| N40 | C44 | sing | 1.48Å | 1.47Å | |
| N40 | C39 | sing | 1.35Å | 1.35Å | |
| N34 | N35 | sing | 1.40Å | 1.39Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| N35 | C36 | sing | 1.35Å | 1.34Å | |
| C39 | O46 | doub | 1.21Å | 1.22Å | |
| C36 | O47 | doub | 1.21Å | 1.23Å | |
| C36 | C37 | sing | 1.51Å | 1.51Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C37 | H25 | sing | 1.09Å | 1.10Å | |
| C37 | H26 | sing | 1.09Å | 1.10Å | |
| C38 | H27 | sing | 1.09Å | 1.10Å | |
| C38 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C41 | H30 | sing | 1.09Å | 1.10Å | |
| C41 | H31 | sing | 1.09Å | 1.10Å | |
| C43 | H32 | sing | 1.09Å | 1.10Å | |
| C43 | H33 | sing | 1.09Å | 1.10Å | |
| C43 | H34 | sing | 1.09Å | 1.10Å | |
| C44 | H35 | sing | 1.09Å | 1.10Å | |
| C44 | H36 | sing | 1.09Å | 1.10Å | |
| C45 | H37 | sing | 1.09Å | 1.10Å | |
| C45 | H38 | sing | 1.09Å | 1.10Å | |
| C45 | H39 | sing | 1.09Å | 1.10Å | |
| C6 | H40 | sing | 1.08Å | 1.08Å | |
| C9 | H41 | sing | 1.08Å | 1.08Å | |
| N3 | H42 | sing | 0.97Å | 1.00Å | |
| N34 | H43 | sing | 0.97Å | 1.00Å | |
| N35 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N10 | N11 | 120.2° | 125.9° |
| C13 | N10 | C9 | 127.7° | 125.9° |
| N10 | C13 | H1 | 109.5° | 109.5° |
| N10 | C13 | H2 | 109.5° | 109.4° |
| N10 | C13 | H3 | 109.5° | 109.4° |
| N11 | N10 | C9 | 112.0° | 108.2° |
| N10 | N11 | C12 | 104.6° | 108.5° |
| N10 | C9 | C8 | 107.6° | 107.6° |
| N10 | C9 | H41 | 126.2° | 126.2° |
| N11 | C12 | C8 | 112.1° | 108.1° |
| N11 | C12 | H7 | 123.9° | 126.0° |
| C9 | C8 | C12 | 103.6° | 107.6° |
| C9 | C8 | C7 | 127.4° | 126.2° |
| C8 | C9 | H41 | 126.2° | 126.2° |
| C12 | C8 | C7 | 129.0° | 126.2° |
| C8 | C12 | H7 | 123.9° | 126.0° |
| C8 | C7 | C14 | 120.1° | 120.1° |
| C8 | C7 | C6 | 120.2° | 120.0° |
| C14 | C7 | C6 | 119.7° | 119.9° |
| C7 | C14 | C15 | 119.9° | 119.8° |
| C7 | C14 | H4 | 120.1° | 120.1° |
| C7 | C6 | C5 | 121.0° | 120.1° |
| C7 | C6 | H40 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | C23 | 119.7° | 119.9° |
| C15 | C14 | H4 | 120.0° | 120.1° |
| N18 | C21 | C22 | 111.2° | 109.4° |
| C21 | N18 | N17 | 120.2° | 126.0° |
| C21 | N18 | C19 | 127.6° | 125.9° |
| N18 | C21 | H8 | 109.1° | 109.5° |
| N18 | C21 | H9 | 109.0° | 109.5° |
| C22 | C21 | H8 | 109.0° | 109.4° |
| C22 | C21 | H9 | 109.1° | 109.5° |
| C21 | C22 | H10 | 109.5° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| N18 | N17 | C16 | 104.6° | 108.1° |
| N17 | N18 | C19 | 112.2° | 108.1° |
| N17 | C16 | C15 | 120.5° | 126.0° |
| N17 | C16 | C20 | 110.8° | 107.9° |
| O1 | C2 | C25 | 121.0° | 120.0° |
| O1 | C2 | N3 | 122.3° | 120.0° |
| C6 | C5 | C23 | 118.6° | 120.3° |
| C6 | C5 | C4 | 122.2° | 119.9° |
| C5 | C6 | H40 | 119.5° | 119.9° |
| O48 | C33 | C32 | 122.4° | 120.0° |
| O48 | C33 | N34 | 123.0° | 120.0° |
| N18 | C19 | C20 | 107.1° | 108.0° |
| N18 | C19 | H5 | 126.4° | 126.0° |
| C16 | C15 | C23 | 120.1° | 120.1° |
| C15 | C16 | C20 | 128.6° | 126.1° |
| C15 | C23 | C5 | 121.1° | 120.1° |
| C15 | C23 | H13 | 119.5° | 120.0° |
| C43 | C42 | C45 | 111.7° | 113.0° |
| C43 | C42 | C41 | 113.1° | 113.7° |
| C43 | C42 | C44 | 113.4° | 113.7° |
| C42 | C43 | H32 | 109.5° | 109.5° |
| C42 | C43 | H33 | 109.5° | 109.5° |
| C42 | C43 | H34 | 109.5° | 109.5° |
| C45 | C42 | C41 | 114.5° | 113.8° |
| C45 | C42 | C44 | 113.6° | 113.8° |
| C42 | C45 | H37 | 109.5° | 109.5° |
| C42 | C45 | H38 | 109.5° | 109.5° |
| C42 | C45 | H39 | 109.5° | 109.5° |
| C16 | C20 | C19 | 105.3° | 107.9° |
| C16 | C20 | H6 | 127.3° | 126.1° |
| C42 | C41 | N40 | 88.0° | 86.1° |
| C41 | C42 | C44 | 88.9° | 86.3° |
| C42 | C41 | H30 | 114.5° | 113.8° |
| C42 | C41 | H31 | 114.5° | 113.7° |
| C41 | N40 | C44 | 95.1° | 91.0° |
| C41 | N40 | C39 | 132.1° | 134.5° |
| N40 | C41 | H30 | 114.6° | 113.8° |
| N40 | C41 | H31 | 114.5° | 113.8° |
| C33 | C32 | C31 | 111.9° | 109.5° |
| C32 | C33 | N34 | 114.6° | 120.0° |
| C33 | C32 | H23 | 108.9° | 109.5° |
| C33 | C32 | H24 | 108.9° | 109.5° |
| C32 | C31 | C26 | 112.8° | 109.5° |
| C32 | C31 | H21 | 108.6° | 109.5° |
| C32 | C31 | H22 | 108.6° | 109.5° |
| C31 | C32 | H23 | 108.8° | 109.5° |
| C31 | C32 | H24 | 108.8° | 109.4° |
| C25 | C2 | N3 | 116.7° | 120.0° |
| C2 | C25 | C30 | 119.6° | 120.1° |
| C2 | C25 | C26 | 120.4° | 120.1° |
| C2 | N3 | C4 | 121.6° | 120.0° |
| C2 | N3 | H42 | 119.2° | 120.0° |
| C25 | C30 | C29 | 120.0° | 119.8° |
| C30 | C25 | C26 | 120.1° | 119.7° |
| C25 | C30 | H20 | 120.0° | 120.1° |
| C30 | C29 | C28 | 120.1° | 120.2° |
| C30 | C29 | H19 | 119.9° | 119.9° |
| C29 | C30 | H20 | 120.0° | 120.1° |
| C23 | C5 | C4 | 119.1° | 119.9° |
| C5 | C23 | H13 | 119.4° | 119.9° |
| C5 | C4 | N3 | 110.3° | 109.5° |
| C5 | C4 | C24 | 112.6° | 109.4° |
| C5 | C4 | H29 | 108.1° | 109.5° |
| C25 | C26 | C27 | 118.7° | 119.9° |
| C25 | C26 | C31 | 122.6° | 120.1° |
| C29 | C28 | C27 | 120.2° | 120.3° |
| C29 | C28 | H18 | 119.9° | 119.9° |
| C28 | C29 | H19 | 119.9° | 119.9° |
| C42 | C44 | N40 | 88.0° | 86.2° |
| C42 | C44 | H35 | 114.5° | 113.8° |
| C42 | C44 | H36 | 114.5° | 113.8° |
| C33 | N34 | N35 | 119.8° | 120.0° |
| C33 | N34 | H43 | 120.1° | 120.1° |
| C27 | C26 | C31 | 118.7° | 120.0° |
| C26 | C27 | C28 | 120.9° | 120.1° |
| C26 | C27 | H17 | 119.5° | 119.9° |
| C26 | C31 | H21 | 108.6° | 109.5° |
| C26 | C31 | H22 | 108.7° | 109.4° |
| C28 | C27 | H17 | 119.6° | 119.9° |
| C27 | C28 | H18 | 119.9° | 119.8° |
| C20 | C19 | H5 | 126.5° | 126.0° |
| C19 | C20 | H6 | 127.4° | 126.0° |
| N3 | C4 | C24 | 109.0° | 109.5° |
| N3 | C4 | H29 | 108.8° | 109.5° |
| C4 | N3 | H42 | 119.2° | 120.0° |
| C4 | C24 | H14 | 109.5° | 109.5° |
| C4 | C24 | H15 | 109.4° | 109.5° |
| C4 | C24 | H16 | 109.5° | 109.4° |
| C24 | C4 | H29 | 108.0° | 109.5° |
| C44 | N40 | C39 | 132.8° | 134.5° |
| N40 | C44 | H35 | 114.5° | 113.7° |
| N40 | C44 | H36 | 114.5° | 113.8° |
| N40 | C39 | C38 | 117.6° | 120.0° |
| N40 | C39 | O46 | 122.0° | 120.0° |
| N34 | N35 | C36 | 119.3° | 120.0° |
| N35 | N34 | H43 | 120.1° | 119.9° |
| N34 | N35 | H44 | 120.3° | 120.0° |
| C39 | C38 | C37 | 111.8° | 109.5° |
| C38 | C39 | O46 | 120.4° | 120.0° |
| C39 | C38 | H27 | 108.9° | 109.4° |
| C39 | C38 | H28 | 108.9° | 109.4° |
| C38 | C37 | C36 | 111.9° | 109.5° |
| C38 | C37 | H25 | 108.8° | 109.5° |
| C38 | C37 | H26 | 108.8° | 109.5° |
| C37 | C38 | H27 | 108.9° | 109.5° |
| C37 | C38 | H28 | 108.9° | 109.5° |
| N35 | C36 | O47 | 122.7° | 120.0° |
| N35 | C36 | C37 | 115.1° | 120.0° |
| C36 | N35 | H44 | 120.3° | 120.0° |
| O47 | C36 | C37 | 122.2° | 120.0° |
| C36 | C37 | H25 | 108.8° | 109.4° |
| C36 | C37 | H26 | 108.9° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.4° |
| H10 | C22 | H12 | 109.4° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.4° |
| H14 | C24 | H15 | 109.5° | 109.4° |
| H14 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H21 | C31 | H22 | 109.5° | 109.5° |
| H23 | C32 | H24 | 109.5° | 109.5° |
| H25 | C37 | H26 | 109.5° | 109.4° |
| H27 | C38 | H28 | 109.5° | 109.5° |
| H30 | C41 | H31 | 109.5° | 113.0° |
| H32 | C43 | H33 | 109.4° | 109.4° |
| H32 | C43 | H34 | 109.4° | 109.5° |
| H33 | C43 | H34 | 109.5° | 109.5° |
| H35 | C44 | H36 | 109.5° | 113.0° |
| H37 | C45 | H38 | 109.5° | 109.5° |
| H37 | C45 | H39 | 109.4° | 109.4° |
| H38 | C45 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N10 | N11 | C9 | 179.6° | 179.7° |
| C13 | N10 | N11 | C12 | 179.6° | 180.0° |
| C13 | N10 | C9 | C8 | 179.5° | 179.8° |
| N10 | C13 | H1 | H2 | 120.0° | 120.0° |
| N10 | C13 | H1 | H3 | 120.0° | 120.0° |
| N10 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | N10 | C9 | H41 | 0.5° | 0.1° |
| N11 | N10 | C9 | C8 | 0.0° | 0.2° |
| N10 | N11 | C12 | C8 | 0.0° | 0.3° |
| N11 | N10 | C13 | H1 | 0.0° | 90.0° |
| N11 | N10 | C13 | H2 | 120.0° | 150.0° |
| N11 | N10 | C13 | H3 | 120.0° | 30.0° |
| N10 | N11 | C12 | H7 | 180.0° | 179.9° |
| N11 | N10 | C9 | H41 | 180.0° | 179.8° |
| C9 | N10 | N11 | C12 | 0.0° | 0.3° |
| N10 | C9 | C8 | H41 | 180.0° | 180.0° |
| N10 | C9 | C8 | C12 | 0.0° | 0.0° |
| N10 | C9 | C8 | C7 | 179.5° | 180.0° |
| C9 | N10 | C13 | H1 | 179.5° | 90.4° |
| C9 | N10 | C13 | H2 | 60.5° | 29.6° |
| C9 | N10 | C13 | H3 | 59.5° | 149.6° |
| N11 | C12 | C8 | C9 | 0.0° | 0.2° |
| N11 | C12 | C8 | H7 | 180.0° | 179.8° |
| N11 | C12 | C8 | C7 | 179.5° | 179.8° |
| C9 | C8 | C12 | C7 | 179.6° | 180.0° |
| C9 | C8 | C7 | C14 | 6.9° | 0.0° |
| C9 | C8 | C7 | C6 | 173.0° | 179.5° |
| C9 | C8 | C12 | H7 | 179.9° | 180.0° |
| C12 | C8 | C7 | C14 | 172.6° | 179.9° |
| C12 | C8 | C7 | C6 | 7.6° | 0.5° |
| C12 | C8 | C9 | H41 | 180.0° | 180.0° |
| C8 | C7 | C14 | C6 | 179.9° | 179.5° |
| C8 | C7 | C14 | C15 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 179.8° | 180.0° |
| C8 | C7 | C14 | H4 | 0.3° | 0.3° |
| C7 | C8 | C12 | H7 | 0.5° | 0.0° |
| C8 | C7 | C6 | H40 | 0.2° | 0.2° |
| C7 | C8 | C9 | H41 | 0.5° | 0.0° |
| C7 | C14 | C15 | H4 | 180.0° | 179.7° |
| C14 | C7 | C6 | C5 | 0.0° | 0.5° |
| C7 | C14 | C15 | C16 | 179.2° | 179.7° |
| C7 | C14 | C15 | C23 | 0.1° | 0.3° |
| C14 | C7 | C6 | H40 | 179.9° | 179.7° |
| C6 | C7 | C14 | C15 | 0.1° | 0.6° |
| C7 | C6 | C5 | H40 | 180.0° | 179.8° |
| C7 | C6 | C5 | C23 | 0.0° | 0.2° |
| C7 | C6 | C5 | C4 | 179.0° | 179.7° |
| C6 | C7 | C14 | H4 | 179.9° | 179.8° |
| C14 | C15 | C16 | N17 | 2.9° | 175.3° |
| C14 | C15 | C16 | C23 | 179.3° | 180.0° |
| C14 | C15 | C16 | C20 | 176.4° | 5.1° |
| C14 | C15 | C23 | C5 | 0.1° | 0.0° |
| C14 | C15 | C23 | H13 | 179.9° | 180.0° |
| N18 | C21 | C22 | H8 | 120.3° | 120.0° |
| N18 | C21 | C22 | H9 | 120.3° | 120.0° |
| C21 | N18 | N17 | C19 | 180.0° | 180.0° |
| C21 | N18 | N17 | C16 | 179.9° | 179.8° |
| C21 | N18 | C19 | C20 | 180.0° | 180.0° |
| C21 | N18 | C19 | H5 | 0.1° | 0.2° |
| N18 | C21 | H8 | H9 | 119.2° | 120.1° |
| N18 | C21 | C22 | H10 | 180.0° | 60.0° |
| N18 | C21 | C22 | H11 | 60.0° | 180.0° |
| N18 | C21 | C22 | H12 | 60.0° | 60.0° |
| C22 | C21 | N18 | N17 | 149.2° | 55.0° |
| C22 | C21 | N18 | C19 | 30.8° | 125.0° |
| C22 | C21 | H8 | H9 | 119.2° | 120.0° |
| C21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C21 | C22 | H10 | H12 | 120.0° | 120.1° |
| C21 | C22 | H11 | H12 | 120.0° | 120.0° |
| N18 | N17 | C16 | C15 | 179.5° | 179.9° |
| N18 | N17 | C16 | C20 | 0.0° | 0.3° |
| N17 | N18 | C19 | C20 | 0.1° | 0.1° |
| N17 | N18 | C19 | H5 | 179.9° | 179.8° |
| N17 | N18 | C21 | H8 | 29.0° | 64.9° |
| N17 | N18 | C21 | H9 | 90.5° | 175.0° |
| C16 | N17 | N18 | C19 | 0.1° | 0.1° |
| N17 | C16 | C15 | C20 | 179.3° | 179.6° |
| N17 | C16 | C15 | C23 | 177.7° | 4.7° |
| N17 | C16 | C20 | C19 | 0.0° | 0.3° |
| N17 | C16 | C20 | H6 | 180.0° | 179.8° |
| O1 | C2 | C25 | N3 | 178.8° | 179.9° |
| O1 | C2 | C25 | C30 | 105.8° | 174.5° |
| O1 | C2 | C25 | C26 | 73.3° | 5.2° |
| O1 | C2 | N3 | C4 | 2.7° | 0.0° |
| O1 | C2 | N3 | H42 | 177.3° | 180.0° |
| C6 | C5 | C23 | C15 | 0.0° | 0.0° |
| C6 | C5 | C23 | C4 | 179.1° | 179.9° |
| C6 | C5 | C4 | N3 | 120.5° | 140.0° |
| C6 | C5 | C4 | C24 | 117.5° | 100.1° |
| C6 | C5 | C23 | H13 | 180.0° | 179.9° |
| C6 | C5 | C4 | H29 | 1.7° | 19.9° |
| O48 | C33 | C32 | N34 | 179.3° | 179.9° |
| O48 | C33 | C32 | C31 | 106.4° | 0.0° |
| O48 | C33 | N34 | N35 | 2.2° | 0.1° |
| O48 | C33 | C32 | H23 | 14.0° | 120.0° |
| O48 | C33 | C32 | H24 | 133.2° | 120.0° |
| O48 | C33 | N34 | H43 | 177.9° | 180.0° |
| N18 | C19 | C20 | C16 | 0.0° | 0.2° |
| N18 | C19 | C20 | H5 | 180.0° | 179.8° |
| N18 | C19 | C20 | H6 | 180.0° | 179.9° |
| C19 | N18 | C21 | H8 | 151.0° | 115.0° |
| C19 | N18 | C21 | H9 | 89.5° | 5.1° |
| C16 | C15 | C23 | C5 | 179.3° | 180.0° |
| C15 | C16 | C20 | C19 | 179.4° | 180.0° |
| C16 | C15 | C14 | H4 | 0.8° | 0.0° |
| C15 | C16 | C20 | H6 | 0.6° | 0.1° |
| C16 | C15 | C23 | H13 | 0.7° | 0.0° |
| C23 | C15 | C16 | C20 | 2.9° | 174.9° |
| C15 | C23 | C5 | H13 | 180.0° | 180.0° |
| C15 | C23 | C5 | C4 | 179.1° | 180.0° |
| C23 | C15 | C14 | H4 | 179.9° | 180.0° |
| C43 | C42 | C45 | C41 | 130.1° | 131.6° |
| C43 | C42 | C45 | C44 | 129.8° | 131.7° |
| C43 | C42 | C41 | C44 | 115.1° | 114.3° |
| C43 | C42 | C41 | N40 | 114.9° | 90.7° |
| C43 | C42 | C44 | N40 | 114.6° | 90.7° |
| C43 | C42 | C41 | H30 | 1.3° | 23.6° |
| C43 | C42 | C41 | H31 | 128.9° | 154.9° |
| C42 | C43 | H32 | H33 | 120.0° | 120.0° |
| C42 | C43 | H32 | H34 | 120.0° | 120.1° |
| C42 | C43 | H33 | H34 | 120.0° | 120.1° |
| C43 | C42 | C44 | H35 | 129.3° | 155.0° |
| C43 | C42 | C44 | H36 | 1.6° | 23.7° |
| C43 | C42 | C45 | H37 | 180.0° | 71.6° |
| C43 | C42 | C45 | H38 | 60.0° | 48.4° |
| C43 | C42 | C45 | H39 | 60.0° | 168.4° |
| C45 | C42 | C41 | C44 | 115.5° | 114.4° |
| C45 | C42 | C41 | N40 | 115.7° | 138.0° |
| C45 | C42 | C44 | N40 | 116.5° | 138.0° |
| C45 | C42 | C41 | H30 | 128.1° | 107.7° |
| C45 | C42 | C41 | H31 | 0.5° | 23.7° |
| C45 | C42 | C43 | H32 | 180.0° | 168.3° |
| C45 | C42 | C43 | H33 | 60.0° | 48.4° |
| C45 | C42 | C43 | H34 | 60.0° | 71.6° |
| C45 | C42 | C44 | H35 | 0.3° | 23.7° |
| C45 | C42 | C44 | H36 | 127.4° | 107.6° |
| C42 | C45 | H37 | H38 | 120.0° | 120.0° |
| C42 | C45 | H37 | H39 | 120.0° | 120.0° |
| C42 | C45 | H38 | H39 | 120.0° | 120.0° |
| C16 | C20 | C19 | H6 | 180.0° | 179.9° |
| C16 | C20 | C19 | H5 | 179.9° | 180.0° |
| C42 | C41 | N40 | H30 | 116.2° | 114.3° |
| C42 | C41 | N40 | H31 | 116.2° | 114.3° |
| C42 | C41 | N40 | C44 | 0.2° | 24.6° |
| C42 | C41 | N40 | C39 | 179.9° | 155.4° |
| C42 | C41 | H30 | H31 | 130.2° | 131.7° |
| C41 | C42 | C43 | H32 | 49.2° | 60.0° |
| C41 | C42 | C43 | H33 | 169.2° | 180.0° |
| C41 | C42 | C43 | H34 | 70.8° | 60.0° |
| C41 | C42 | C44 | H35 | 116.0° | 90.7° |
| C41 | C42 | C44 | H36 | 116.3° | 138.0° |
| C41 | C42 | C45 | H37 | 49.9° | 60.0° |
| C41 | C42 | C45 | H38 | 70.1° | 180.0° |
| C41 | C42 | C45 | H39 | 169.9° | 60.0° |
| C41 | N40 | C44 | C39 | 179.9° | 180.0° |
| C41 | N40 | C39 | C38 | 42.2° | 180.0° |
| C41 | N40 | C39 | O46 | 137.3° | 0.0° |
| N40 | C41 | H30 | H31 | 130.2° | 131.8° |
| C41 | N40 | C44 | H35 | 116.0° | 89.7° |
| C41 | N40 | C44 | H36 | 116.3° | 139.0° |
| C33 | C32 | C31 | H23 | 120.4° | 120.0° |
| C33 | C32 | C31 | H24 | 120.4° | 120.0° |
| C33 | C32 | C31 | C26 | 175.3° | 180.0° |
| C32 | C33 | N34 | N35 | 178.6° | 180.0° |
| C33 | C32 | C31 | H21 | 54.8° | 60.0° |
| C33 | C32 | C31 | H22 | 64.2° | 60.0° |
| C33 | C32 | H23 | H24 | 118.9° | 120.1° |
| C32 | C33 | N34 | H43 | 1.4° | 0.1° |
| C32 | C31 | C26 | C25 | 153.1° | 81.6° |
| C31 | C32 | C33 | N34 | 72.9° | 179.9° |
| C32 | C31 | C26 | C27 | 29.9° | 98.5° |
| C32 | C31 | C26 | H21 | 120.5° | 120.1° |
| C32 | C31 | C26 | H22 | 120.5° | 120.0° |
| C32 | C31 | H21 | H22 | 118.5° | 120.0° |
| C31 | C32 | H23 | H24 | 118.8° | 119.9° |
| C2 | C25 | C30 | C26 | 179.1° | 179.7° |
| C2 | C25 | C30 | C29 | 178.8° | 179.7° |
| C2 | C25 | C26 | C27 | 178.7° | 180.0° |
| C2 | C25 | C26 | C31 | 4.3° | 0.0° |
| C25 | C2 | N3 | C4 | 178.5° | 180.0° |
| C2 | C25 | C30 | H20 | 1.1° | 0.0° |
| C25 | C2 | N3 | H42 | 1.5° | 0.0° |
| N3 | C2 | C25 | C30 | 75.4° | 5.6° |
| C2 | N3 | C4 | C5 | 68.1° | 155.0° |
| N3 | C2 | C25 | C26 | 105.5° | 174.7° |
| C2 | N3 | C4 | H42 | 180.0° | 180.0° |
| C2 | N3 | C4 | C24 | 167.8° | 85.0° |
| C2 | N3 | C4 | H29 | 50.3° | 35.0° |
| C25 | C30 | C29 | H20 | 180.0° | 179.6° |
| C25 | C30 | C29 | C28 | 0.1° | 0.7° |
| C30 | C25 | C26 | C27 | 0.4° | 0.3° |
| C30 | C25 | C26 | C31 | 176.5° | 179.7° |
| C25 | C30 | C29 | H19 | 179.9° | 179.7° |
| C29 | C30 | C25 | C26 | 0.3° | 0.6° |
| C30 | C29 | C28 | H19 | 180.0° | 179.6° |
| C30 | C29 | C28 | C27 | 0.0° | 0.4° |
| C30 | C29 | C28 | H18 | 180.0° | 179.7° |
| C23 | C5 | C4 | N3 | 58.6° | 40.0° |
| C23 | C5 | C4 | C24 | 63.4° | 80.0° |
| C23 | C5 | C4 | H29 | 177.4° | 160.0° |
| C23 | C5 | C6 | H40 | 180.0° | 179.9° |
| C5 | C4 | N3 | C24 | 124.1° | 120.0° |
| C5 | C4 | N3 | H29 | 118.4° | 120.0° |
| C5 | C4 | C24 | H29 | 119.2° | 120.0° |
| C4 | C5 | C23 | H13 | 1.0° | 0.0° |
| C5 | C4 | C24 | H14 | 180.0° | 60.0° |
| C5 | C4 | C24 | H15 | 60.0° | 60.0° |
| C5 | C4 | C24 | H16 | 60.0° | 180.0° |
| C4 | C5 | C6 | H40 | 1.0° | 0.1° |
| C5 | C4 | N3 | H42 | 111.9° | 25.0° |
| C25 | C26 | C27 | C31 | 177.1° | 180.0° |
| C25 | C26 | C27 | C28 | 0.4° | 0.0° |
| C25 | C26 | C27 | H17 | 179.6° | 180.0° |
| C26 | C25 | C30 | H20 | 179.7° | 179.7° |
| C25 | C26 | C31 | H21 | 86.4° | 158.4° |
| C25 | C26 | C31 | H22 | 32.6° | 38.4° |
| C29 | C28 | C27 | C26 | 0.2° | 0.1° |
| C29 | C28 | C27 | H18 | 180.0° | 179.9° |
| C29 | C28 | C27 | H17 | 179.8° | 179.9° |
| C28 | C29 | C30 | H20 | 179.9° | 179.7° |
| C42 | C44 | N40 | H35 | 116.1° | 114.3° |
| C42 | C44 | N40 | H36 | 116.2° | 114.4° |
| C42 | C44 | N40 | C39 | 179.9° | 155.4° |
| C44 | C42 | C41 | H30 | 116.3° | 137.9° |
| C44 | C42 | C41 | H31 | 116.0° | 90.7° |
| C44 | C42 | C43 | H32 | 50.1° | 36.6° |
| C44 | C42 | C43 | H33 | 69.9° | 83.3° |
| C44 | C42 | C43 | H34 | 170.1° | 156.7° |
| C42 | C44 | H35 | H36 | 130.2° | 131.7° |
| C44 | C42 | C45 | H37 | 50.1° | 156.7° |
| C44 | C42 | C45 | H38 | 170.2° | 83.3° |
| C44 | C42 | C45 | H39 | 69.8° | 36.7° |
| C33 | N34 | N35 | H43 | 180.0° | 179.9° |
| C33 | N34 | N35 | C36 | 124.8° | 180.0° |
| N34 | C33 | C32 | H23 | 166.8° | 60.1° |
| N34 | C33 | C32 | H24 | 47.5° | 60.0° |
| C33 | N34 | N35 | H44 | 55.2° | 0.0° |
| C26 | C27 | C28 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | H18 | 179.8° | 180.0° |
| C27 | C26 | C31 | H21 | 90.6° | 21.6° |
| C27 | C26 | C31 | H22 | 150.4° | 141.6° |
| C31 | C26 | C27 | C28 | 176.7° | 180.0° |
| C31 | C26 | C27 | H17 | 3.2° | 0.0° |
| C26 | C31 | H21 | H22 | 118.5° | 120.0° |
| C26 | C31 | C32 | H23 | 64.3° | 60.0° |
| C26 | C31 | C32 | H24 | 54.9° | 60.0° |
| C27 | C28 | C29 | H19 | 180.0° | 180.0° |
| N3 | C4 | C24 | H29 | 118.1° | 120.0° |
| N3 | C4 | C24 | H14 | 57.3° | 180.0° |
| N3 | C4 | C24 | H15 | 177.3° | 60.0° |
| N3 | C4 | C24 | H16 | 62.7° | 60.0° |
| C4 | C24 | H14 | H15 | 120.0° | 120.0° |
| C4 | C24 | H14 | H16 | 120.0° | 120.0° |
| C4 | C24 | H15 | H16 | 120.0° | 119.9° |
| C24 | C4 | N3 | H42 | 12.2° | 95.0° |
| C44 | N40 | C39 | C38 | 137.9° | 0.0° |
| C44 | N40 | C39 | O46 | 42.6° | 180.0° |
| C44 | N40 | C41 | H30 | 116.3° | 138.9° |
| C44 | N40 | C41 | H31 | 116.0° | 89.6° |
| N40 | C44 | H35 | H36 | 130.2° | 131.7° |
| N40 | C39 | C38 | O46 | 179.5° | 179.9° |
| N40 | C39 | C38 | C37 | 140.2° | 180.0° |
| N40 | C39 | C38 | H27 | 19.8° | 60.0° |
| N40 | C39 | C38 | H28 | 99.5° | 60.0° |
| C39 | N40 | C41 | H30 | 63.8° | 41.1° |
| C39 | N40 | C41 | H31 | 63.9° | 90.3° |
| C39 | N40 | C44 | H35 | 63.9° | 90.3° |
| C39 | N40 | C44 | H36 | 63.8° | 41.0° |
| N34 | N35 | C36 | H44 | 180.0° | 180.0° |
| N34 | N35 | C36 | O47 | 0.9° | 0.0° |
| N34 | N35 | C36 | C37 | 179.9° | 180.0° |
| C39 | C38 | C37 | H27 | 120.3° | 120.0° |
| C39 | C38 | C37 | H28 | 120.4° | 120.0° |
| C39 | C38 | C37 | C36 | 158.2° | 180.0° |
| C39 | C38 | C37 | H25 | 37.9° | 60.0° |
| C39 | C38 | C37 | H26 | 81.4° | 59.9° |
| C39 | C38 | H27 | H28 | 118.9° | 119.9° |
| C38 | C37 | C36 | N35 | 79.6° | 180.0° |
| C37 | C38 | C39 | O46 | 40.3° | 0.1° |
| C38 | C37 | C36 | O47 | 99.6° | 0.1° |
| C38 | C37 | C36 | H25 | 120.3° | 120.0° |
| C38 | C37 | C36 | H26 | 120.4° | 120.1° |
| C38 | C37 | H25 | H26 | 118.9° | 120.0° |
| C37 | C38 | H27 | H28 | 119.0° | 120.0° |
| N35 | C36 | O47 | C37 | 179.2° | 179.9° |
| N35 | C36 | C37 | H25 | 160.1° | 60.0° |
| N35 | C36 | C37 | H26 | 40.8° | 59.9° |
| C36 | N35 | N34 | H43 | 55.2° | 0.0° |
| O46 | C39 | C38 | H27 | 160.7° | 120.1° |
| O46 | C39 | C38 | H28 | 80.1° | 120.0° |
| O47 | C36 | C37 | H25 | 20.7° | 120.1° |
| O47 | C36 | C37 | H26 | 140.0° | 120.0° |
| O47 | C36 | N35 | H44 | 179.1° | 179.9° |
| C36 | C37 | H25 | H26 | 118.9° | 120.0° |
| C36 | C37 | C38 | H27 | 81.4° | 60.0° |
| C36 | C37 | C38 | H28 | 37.9° | 60.0° |
| C37 | C36 | N35 | H44 | 0.1° | 0.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H5 | C19 | C20 | H6 | 0.1° | 0.2° |
| H8 | C21 | C22 | H10 | 59.7° | 59.9° |
| H8 | C21 | C22 | H11 | 179.7° | 60.0° |
| H8 | C21 | C22 | H12 | 60.2° | 180.0° |
| H9 | C21 | C22 | H10 | 59.8° | 180.0° |
| H9 | C21 | C22 | H11 | 60.3° | 60.0° |
| H9 | C21 | C22 | H12 | 179.7° | 60.0° |
| H10 | C22 | H11 | H12 | 119.9° | 119.9° |
| H14 | C24 | H15 | H16 | 120.0° | 120.1° |
| H14 | C24 | C4 | H29 | 60.8° | 60.0° |
| H15 | C24 | C4 | H29 | 59.2° | 180.0° |
| H16 | C24 | C4 | H29 | 179.2° | 60.1° |
| H17 | C27 | C28 | H18 | 0.2° | 0.0° |
| H18 | C28 | C29 | H19 | 0.0° | 0.1° |
| H19 | C29 | C30 | H20 | 0.1° | 0.1° |
| H21 | C31 | C32 | H23 | 175.2° | 180.0° |
| H21 | C31 | C32 | H24 | 65.6° | 60.0° |
| H22 | C31 | C32 | H23 | 56.2° | 60.0° |
| H22 | C31 | C32 | H24 | 175.4° | 180.0° |
| H25 | C37 | C38 | H27 | 158.2° | 180.0° |
| H25 | C37 | C38 | H28 | 82.5° | 60.0° |
| H26 | C37 | C38 | H27 | 38.9° | 60.1° |
| H26 | C37 | C38 | H28 | 158.2° | 179.9° |
| H29 | C4 | N3 | H42 | 129.8° | 145.0° |
| H32 | C43 | H33 | H34 | 119.9° | 119.9° |
| H37 | C45 | H38 | H39 | 120.0° | 120.0° |
| H43 | N34 | N35 | H44 | 124.8° | 179.9° |
