A1IUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | C45 | sing | 1.38Å | 1.41Å | Aromatic |
| C47 | C48 | sing | 1.38Å | 1.39Å | Aromatic |
| C45 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C48 | C49 | doub | 1.38Å | 1.41Å | Aromatic |
| C44 | C43 | sing | 1.51Å | 1.53Å | |
| C44 | C49 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | N42 | sing | 1.46Å | 1.45Å | |
| N42 | C40 | sing | 1.35Å | 1.35Å | |
| C40 | O41 | doub | 1.21Å | 1.24Å | |
| C40 | C38 | sing | 1.51Å | 1.53Å | |
| O39 | C38 | sing | 1.43Å | 1.44Å | |
| C38 | C9 | sing | 1.53Å | 1.56Å | |
| O13 | C12 | doub | 1.21Å | 1.23Å | |
| C23 | C22 | sing | 1.54Å | 1.51Å | |
| C23 | C18 | sing | 1.56Å | 1.51Å | |
| C23 | C14 | sing | 1.54Å | 1.53Å | |
| C9 | N11 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.54Å | 1.50Å | |
| C12 | N11 | sing | 1.35Å | 1.35Å | |
| C12 | C14 | sing | 1.51Å | 1.49Å | |
| C18 | C17 | sing | 1.54Å | 1.50Å | |
| C18 | C20 | sing | 1.54Å | 1.51Å | |
| C5 | C4 | sing | 1.54Å | 1.51Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C32 | O31 | sing | 1.43Å | 1.47Å | |
| C17 | N16 | sing | 1.47Å | 1.47Å | |
| C14 | N16 | sing | 1.47Å | 1.48Å | |
| C8 | C6 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.54Å | 1.53Å | |
| O31 | C30 | sing | 1.36Å | 1.37Å | |
| C4 | N3 | sing | 1.47Å | 1.46Å | |
| N16 | C25 | sing | 1.35Å | 1.30Å | |
| C6 | C2 | sing | 1.51Å | 1.49Å | |
| C28 | C29 | sing | 1.41Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.36Å | 1.41Å | Aromatic |
| C25 | C27 | sing | 1.47Å | 1.48Å | |
| C25 | O26 | doub | 1.22Å | 1.25Å | |
| C30 | C29 | doub | 1.41Å | 1.48Å | Aromatic |
| C30 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C36 | sing | 1.41Å | 1.45Å | Aromatic |
| C27 | N37 | sing | 1.38Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.34Å | 1.33Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| N37 | C36 | sing | 1.37Å | 1.34Å | Aromatic |
| C36 | C35 | doub | 1.39Å | 1.37Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.08Å | 1.08Å | |
| C34 | H18 | sing | 1.08Å | 1.08Å | |
| C35 | H19 | sing | 1.08Å | 1.08Å | |
| C38 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N11 | H23 | sing | 0.97Å | 1.00Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.08Å | 1.08Å | |
| N37 | H30 | sing | 0.97Å | 1.00Å | |
| O39 | H31 | sing | 0.97Å | 0.95Å | |
| N42 | H32 | sing | 0.97Å | 1.00Å | |
| C43 | H33 | sing | 1.09Å | 1.10Å | |
| C43 | H34 | sing | 1.09Å | 1.10Å | |
| C45 | H35 | sing | 1.08Å | 1.08Å | |
| C46 | H36 | sing | 1.08Å | 1.08Å | |
| C47 | H37 | sing | 1.08Å | 1.08Å | |
| C48 | H38 | sing | 1.08Å | 1.08Å | |
| C49 | H39 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | C46 | C45 | 119.8° | 120.0° |
| C46 | C47 | C48 | 120.9° | 120.0° |
| C47 | C46 | H36 | 120.1° | 120.0° |
| C46 | C47 | H37 | 119.5° | 120.0° |
| C46 | C45 | C44 | 119.8° | 120.0° |
| C46 | C45 | H35 | 120.1° | 120.1° |
| C45 | C46 | H36 | 120.1° | 120.0° |
| C47 | C48 | C49 | 119.4° | 120.0° |
| C48 | C47 | H37 | 119.6° | 120.0° |
| C47 | C48 | H38 | 120.3° | 120.0° |
| C45 | C44 | C43 | 116.7° | 120.0° |
| C45 | C44 | C49 | 119.5° | 120.0° |
| C44 | C45 | H35 | 120.1° | 120.0° |
| C48 | C49 | C44 | 120.4° | 120.0° |
| C49 | C48 | H38 | 120.3° | 120.0° |
| C48 | C49 | H39 | 119.8° | 120.0° |
| C43 | C44 | C49 | 123.7° | 120.0° |
| C44 | C43 | N42 | 112.1° | 109.5° |
| C44 | C43 | H33 | 108.8° | 109.5° |
| C44 | C43 | H34 | 108.8° | 109.5° |
| C44 | C49 | H39 | 119.8° | 120.0° |
| C43 | N42 | C40 | 125.3° | 120.0° |
| C43 | N42 | H32 | 117.4° | 120.0° |
| N42 | C43 | H33 | 108.8° | 109.4° |
| N42 | C43 | H34 | 108.8° | 109.4° |
| N42 | C40 | O41 | 121.5° | 120.0° |
| N42 | C40 | C38 | 117.6° | 120.0° |
| C40 | N42 | H32 | 117.3° | 120.0° |
| O41 | C40 | C38 | 120.8° | 120.0° |
| C40 | C38 | O39 | 105.9° | 109.5° |
| C40 | C38 | C9 | 110.8° | 109.5° |
| C40 | C38 | H20 | 110.8° | 109.5° |
| O39 | C38 | C9 | 107.0° | 109.5° |
| O39 | C38 | H20 | 112.1° | 109.4° |
| C38 | O39 | H31 | 109.5° | 114.0° |
| C38 | C9 | N11 | 104.6° | 109.4° |
| C38 | C9 | C8 | 113.3° | 109.5° |
| C9 | C38 | H20 | 110.3° | 109.5° |
| C38 | C9 | H22 | 108.2° | 109.5° |
| O13 | C12 | N11 | 123.5° | 120.0° |
| O13 | C12 | C14 | 120.2° | 120.0° |
| C22 | C23 | C18 | 104.3° | 104.7° |
| C22 | C23 | C14 | 115.9° | 108.6° |
| C23 | C22 | C21 | 105.8° | 107.3° |
| C22 | C23 | H13 | 110.7° | 113.0° |
| C23 | C22 | H27 | 110.4° | 109.9° |
| C23 | C22 | H28 | 110.4° | 109.9° |
| C18 | C23 | C14 | 104.3° | 103.0° |
| C23 | C18 | C17 | 105.6° | 102.0° |
| C23 | C18 | C20 | 105.2° | 103.6° |
| C23 | C18 | H10 | 110.4° | 114.4° |
| C18 | C23 | H13 | 110.7° | 113.2° |
| C23 | C14 | C12 | 107.7° | 109.8° |
| C23 | C14 | N16 | 103.6° | 107.7° |
| C14 | C23 | H13 | 110.4° | 113.6° |
| C23 | C14 | H24 | 109.1° | 109.8° |
| N11 | C9 | C8 | 112.4° | 109.5° |
| C9 | N11 | C12 | 126.0° | 120.0° |
| N11 | C9 | H22 | 109.5° | 109.5° |
| C9 | N11 | H23 | 117.0° | 120.0° |
| C9 | C8 | C6 | 111.8° | 109.5° |
| C9 | C8 | H6 | 108.9° | 109.5° |
| C9 | C8 | H7 | 108.9° | 109.5° |
| C8 | C9 | H22 | 108.7° | 109.5° |
| C22 | C21 | C20 | 106.7° | 106.7° |
| C22 | C21 | H11 | 110.2° | 110.0° |
| C22 | C21 | H12 | 110.2° | 110.1° |
| C21 | C22 | H27 | 110.4° | 109.8° |
| C21 | C22 | H28 | 110.3° | 109.8° |
| N11 | C12 | C14 | 116.2° | 120.0° |
| C12 | N11 | H23 | 117.0° | 120.0° |
| C12 | C14 | N16 | 116.6° | 109.8° |
| C12 | C14 | H24 | 109.6° | 109.8° |
| C17 | C18 | C20 | 114.5° | 109.3° |
| C18 | C17 | N16 | 103.9° | 105.2° |
| C18 | C17 | H8 | 110.8° | 110.3° |
| C18 | C17 | H9 | 110.8° | 110.4° |
| C17 | C18 | H10 | 110.5° | 113.4° |
| C18 | C20 | C21 | 106.2° | 105.0° |
| C20 | C18 | H10 | 110.4° | 113.3° |
| C18 | C20 | H25 | 110.3° | 110.3° |
| C18 | C20 | H26 | 110.3° | 110.4° |
| C4 | C5 | C6 | 105.3° | 101.8° |
| C5 | C4 | N3 | 103.6° | 105.5° |
| C5 | C4 | H1 | 110.9° | 110.1° |
| C5 | C4 | H2 | 110.9° | 110.5° |
| C4 | C5 | H3 | 110.5° | 110.9° |
| C4 | C5 | H4 | 110.5° | 111.0° |
| C5 | C6 | C8 | 114.7° | 110.5° |
| C5 | C6 | C2 | 102.9° | 104.2° |
| C6 | C5 | H3 | 110.5° | 110.9° |
| C6 | C5 | H4 | 110.5° | 111.0° |
| C5 | C6 | H5 | 108.9° | 110.5° |
| C32 | O31 | C30 | 122.8° | 116.9° |
| O31 | C32 | H14 | 109.5° | 109.5° |
| O31 | C32 | H15 | 109.5° | 109.5° |
| O31 | C32 | H16 | 109.5° | 109.4° |
| C17 | N16 | C14 | 111.9° | 108.7° |
| C17 | N16 | C25 | 127.5° | 125.6° |
| N16 | C17 | H8 | 110.8° | 110.3° |
| N16 | C17 | H9 | 110.8° | 110.3° |
| C14 | N16 | C25 | 120.6° | 125.6° |
| N16 | C14 | H24 | 109.8° | 109.9° |
| C8 | C6 | C2 | 111.7° | 110.5° |
| C8 | C6 | H5 | 109.1° | 110.5° |
| C6 | C8 | H6 | 108.9° | 109.4° |
| C6 | C8 | H7 | 108.9° | 109.5° |
| C20 | C21 | H11 | 110.2° | 110.0° |
| C20 | C21 | H12 | 110.2° | 110.0° |
| C21 | C20 | H25 | 110.3° | 110.3° |
| C21 | C20 | H26 | 110.3° | 110.3° |
| O31 | C30 | C29 | 114.6° | 120.2° |
| O31 | C30 | C33 | 129.6° | 120.2° |
| C4 | N3 | C2 | 112.6° | 111.3° |
| N3 | C4 | H1 | 110.9° | 110.2° |
| N3 | C4 | H2 | 110.9° | 110.2° |
| C4 | N3 | H21 | 123.7° | 124.4° |
| N16 | C25 | C27 | 123.0° | 120.0° |
| N16 | C25 | O26 | 120.4° | 120.0° |
| C6 | C2 | N3 | 110.8° | 110.1° |
| C6 | C2 | O1 | 127.1° | 124.9° |
| C2 | C6 | H5 | 109.4° | 110.5° |
| C29 | C28 | C27 | 105.8° | 107.8° |
| C28 | C29 | C30 | 132.9° | 133.4° |
| C28 | C29 | C36 | 108.1° | 107.0° |
| C29 | C28 | H29 | 127.1° | 126.1° |
| C28 | C27 | C25 | 131.6° | 125.5° |
| C28 | C27 | N37 | 108.9° | 109.1° |
| C27 | C28 | H29 | 127.1° | 126.1° |
| C27 | C25 | O26 | 116.5° | 120.0° |
| C25 | C27 | N37 | 119.5° | 125.4° |
| C29 | C30 | C33 | 115.8° | 119.6° |
| C30 | C29 | C36 | 119.0° | 119.7° |
| C30 | C33 | C34 | 123.5° | 120.4° |
| C30 | C33 | H17 | 118.3° | 119.8° |
| C29 | C36 | N37 | 105.6° | 107.4° |
| C29 | C36 | C35 | 121.7° | 119.5° |
| C27 | N37 | C36 | 111.6° | 108.7° |
| C27 | N37 | H30 | 124.2° | 125.6° |
| N3 | C2 | O1 | 122.0° | 124.9° |
| C2 | N3 | H21 | 123.7° | 124.4° |
| C33 | C34 | C35 | 121.7° | 120.7° |
| C34 | C33 | H17 | 118.2° | 119.8° |
| C33 | C34 | H18 | 119.2° | 119.7° |
| N37 | C36 | C35 | 132.7° | 133.0° |
| C36 | N37 | H30 | 124.2° | 125.7° |
| C36 | C35 | C34 | 118.2° | 120.1° |
| C36 | C35 | H19 | 120.9° | 119.9° |
| C35 | C34 | H18 | 119.1° | 119.6° |
| C34 | C35 | H19 | 120.9° | 120.0° |
| H1 | C4 | H2 | 109.5° | 110.2° |
| H3 | C5 | H4 | 109.5° | 110.9° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.5° | 110.2° |
| H11 | C21 | H12 | 109.5° | 110.0° |
| H14 | C32 | H15 | 109.5° | 109.5° |
| H14 | C32 | H16 | 109.5° | 109.4° |
| H15 | C32 | H16 | 109.5° | 109.4° |
| H25 | C20 | H26 | 109.5° | 110.4° |
| H27 | C22 | H28 | 109.5° | 110.0° |
| H33 | C43 | H34 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | C46 | C45 | H36 | 180.0° | 180.0° |
| C46 | C47 | C48 | H37 | 180.0° | 180.0° |
| C47 | C46 | C45 | C44 | 2.4° | 0.1° |
| C46 | C47 | C48 | C49 | 2.7° | 0.2° |
| C47 | C46 | C45 | H35 | 177.6° | 180.0° |
| C46 | C47 | C48 | H38 | 177.2° | 180.0° |
| C45 | C46 | C47 | C48 | 3.7° | 0.0° |
| C46 | C45 | C44 | H35 | 180.0° | 179.9° |
| C46 | C45 | C44 | C43 | 179.4° | 180.0° |
| C46 | C45 | C44 | C49 | 0.1° | 0.3° |
| C45 | C46 | C47 | H37 | 176.3° | 180.0° |
| C47 | C48 | C49 | H38 | 180.0° | 179.7° |
| C47 | C48 | C49 | C44 | 0.4° | 0.5° |
| C48 | C47 | C46 | H36 | 176.3° | 180.0° |
| C47 | C48 | C49 | H39 | 179.5° | 179.7° |
| C45 | C44 | C49 | C48 | 0.8° | 0.5° |
| C45 | C44 | C43 | C49 | 179.5° | 179.7° |
| C45 | C44 | C43 | N42 | 177.0° | 89.7° |
| C45 | C44 | C43 | H33 | 62.6° | 150.3° |
| C45 | C44 | C43 | H34 | 56.6° | 30.3° |
| C44 | C45 | C46 | H36 | 177.6° | 180.0° |
| C45 | C44 | C49 | H39 | 179.2° | 179.6° |
| C48 | C49 | C44 | C43 | 179.7° | 179.8° |
| C48 | C49 | C44 | H39 | 180.0° | 179.8° |
| C49 | C48 | C47 | H37 | 177.3° | 179.8° |
| C44 | C43 | N42 | H33 | 120.4° | 120.1° |
| C44 | C43 | N42 | H34 | 120.4° | 120.1° |
| C44 | C43 | N42 | C40 | 86.2° | 180.0° |
| C44 | C43 | N42 | H32 | 93.8° | 0.0° |
| C44 | C43 | H33 | H34 | 118.8° | 120.0° |
| C43 | C44 | C45 | H35 | 0.6° | 0.1° |
| C43 | C44 | C49 | H39 | 0.3° | 0.0° |
| C49 | C44 | C43 | N42 | 2.5° | 90.0° |
| C49 | C44 | C43 | H33 | 117.9° | 30.0° |
| C49 | C44 | C43 | H34 | 122.9° | 150.0° |
| C49 | C44 | C45 | H35 | 179.8° | 179.7° |
| C44 | C49 | C48 | H38 | 179.5° | 179.8° |
| C43 | N42 | C40 | H32 | 180.0° | 180.0° |
| C43 | N42 | C40 | O41 | 3.9° | 0.0° |
| C43 | N42 | C40 | C38 | 179.6° | 180.0° |
| N42 | C43 | H33 | H34 | 118.8° | 119.9° |
| N42 | C40 | O41 | C38 | 176.4° | 180.0° |
| N42 | C40 | C38 | O39 | 0.6° | 175.0° |
| N42 | C40 | C38 | C9 | 116.2° | 65.0° |
| N42 | C40 | C38 | H20 | 121.1° | 55.0° |
| C40 | N42 | C43 | H33 | 153.4° | 60.0° |
| C40 | N42 | C43 | H34 | 34.2° | 59.9° |
| O41 | C40 | C38 | O39 | 177.1° | 5.0° |
| O41 | C40 | C38 | C9 | 67.3° | 115.0° |
| O41 | C40 | C38 | H20 | 55.4° | 125.0° |
| O41 | C40 | N42 | H32 | 176.1° | 180.0° |
| C40 | C38 | O39 | C9 | 118.2° | 120.0° |
| C40 | C38 | O39 | H20 | 120.8° | 120.0° |
| C40 | C38 | C9 | H20 | 123.0° | 120.0° |
| C40 | C38 | C9 | N11 | 157.2° | 60.1° |
| C40 | C38 | C9 | C8 | 80.0° | 180.0° |
| C40 | C38 | C9 | H22 | 40.6° | 59.9° |
| C40 | C38 | O39 | H31 | 180.0° | 60.0° |
| C38 | C40 | N42 | H32 | 0.4° | 0.0° |
| O39 | C38 | C9 | H20 | 122.1° | 120.0° |
| O39 | C38 | C9 | N11 | 42.3° | 60.0° |
| O39 | C38 | C9 | C8 | 165.1° | 60.0° |
| O39 | C38 | C9 | H22 | 74.3° | 180.0° |
| C38 | C9 | N11 | C8 | 123.3° | 120.0° |
| C38 | C9 | N11 | H22 | 115.8° | 120.0° |
| C38 | C9 | C8 | H22 | 120.3° | 120.0° |
| C38 | C9 | N11 | C12 | 114.2° | 150.8° |
| C38 | C9 | C8 | C6 | 171.0° | 65.7° |
| C38 | C9 | C8 | H6 | 68.7° | 54.3° |
| C38 | C9 | C8 | H7 | 50.6° | 174.3° |
| C38 | C9 | N11 | H23 | 65.8° | 29.1° |
| C9 | C38 | O39 | H31 | 61.8° | 60.0° |
| O13 | C12 | C14 | C23 | 79.3° | 94.5° |
| O13 | C12 | N11 | C9 | 8.3° | 4.9° |
| O13 | C12 | N11 | C14 | 178.8° | 179.9° |
| O13 | C12 | C14 | N16 | 36.6° | 23.6° |
| O13 | C12 | N11 | H23 | 171.6° | 175.0° |
| O13 | C12 | C14 | H24 | 162.1° | 144.6° |
| C22 | C23 | C18 | C14 | 122.0° | 113.5° |
| C22 | C23 | C18 | H13 | 119.1° | 123.4° |
| C22 | C23 | C14 | H13 | 126.9° | 126.6° |
| C23 | C22 | C21 | H27 | 119.4° | 119.5° |
| C23 | C22 | C21 | H28 | 119.4° | 119.4° |
| C22 | C23 | C14 | C12 | 95.8° | 150.5° |
| C22 | C23 | C18 | C17 | 155.5° | 79.7° |
| C22 | C23 | C18 | C20 | 34.0° | 33.7° |
| C22 | C23 | C14 | N16 | 140.0° | 90.0° |
| C23 | C22 | C21 | C20 | 18.5° | 1.7° |
| C22 | C23 | C18 | H10 | 85.1° | 157.5° |
| C23 | C22 | C21 | H11 | 138.1° | 117.6° |
| C23 | C22 | C21 | H12 | 101.1° | 121.1° |
| C22 | C23 | C14 | H24 | 23.1° | 29.6° |
| C23 | C22 | H27 | H28 | 121.7° | 121.1° |
| C18 | C23 | C14 | H13 | 119.0° | 122.8° |
| C18 | C23 | C22 | C21 | 32.5° | 19.8° |
| C18 | C23 | C14 | C12 | 150.1° | 98.9° |
| C23 | C18 | C17 | C20 | 115.3° | 109.2° |
| C23 | C18 | C17 | H10 | 119.4° | 123.5° |
| C23 | C18 | C20 | H10 | 119.1° | 124.5° |
| C23 | C18 | C17 | N16 | 27.3° | 35.7° |
| C18 | C23 | C14 | N16 | 26.0° | 20.6° |
| C23 | C18 | C20 | C21 | 22.5° | 34.9° |
| C23 | C18 | C17 | H8 | 91.8° | 154.7° |
| C23 | C18 | C17 | H9 | 146.4° | 83.3° |
| C18 | C23 | C14 | H24 | 90.9° | 140.2° |
| C23 | C18 | C20 | H25 | 96.9° | 153.7° |
| C23 | C18 | C20 | H26 | 142.0° | 83.9° |
| C18 | C23 | C22 | H27 | 86.9° | 99.6° |
| C18 | C23 | C22 | H28 | 151.9° | 139.2° |
| C14 | C23 | C22 | C21 | 81.6° | 129.3° |
| C23 | C14 | C12 | N11 | 101.9° | 85.5° |
| C23 | C14 | C12 | N16 | 115.8° | 118.2° |
| C23 | C14 | C12 | H24 | 118.6° | 120.9° |
| C14 | C23 | C18 | C17 | 33.5° | 33.7° |
| C14 | C23 | C18 | C20 | 88.1° | 147.2° |
| C23 | C14 | N16 | C17 | 9.5° | 1.8° |
| C23 | C14 | N16 | H24 | 116.4° | 119.6° |
| C23 | C14 | N16 | C25 | 172.9° | 178.3° |
| C14 | C23 | C18 | H10 | 152.9° | 89.1° |
| C14 | C23 | C22 | H27 | 159.0° | 9.8° |
| C14 | C23 | C22 | H28 | 37.8° | 111.3° |
| N11 | C9 | C8 | H22 | 121.4° | 120.0° |
| C9 | N11 | C12 | H23 | 179.9° | 180.0° |
| C9 | N11 | C12 | C14 | 172.9° | 175.0° |
| N11 | C9 | C8 | C6 | 70.8° | 174.4° |
| N11 | C9 | C8 | H6 | 49.6° | 65.6° |
| N11 | C9 | C8 | H7 | 168.9° | 54.4° |
| N11 | C9 | C38 | H20 | 79.8° | 179.9° |
| C8 | C9 | N11 | C12 | 122.5° | 89.2° |
| C9 | C8 | C6 | C5 | 70.5° | 174.2° |
| C9 | C8 | C6 | H6 | 120.3° | 120.1° |
| C9 | C8 | C6 | H7 | 120.4° | 120.0° |
| C9 | C8 | C6 | C2 | 172.9° | 71.0° |
| C9 | C8 | C6 | H5 | 51.8° | 51.6° |
| C9 | C8 | H6 | H7 | 118.9° | 120.0° |
| C8 | C9 | C38 | H20 | 43.0° | 60.0° |
| C8 | C9 | N11 | H23 | 57.4° | 90.8° |
| C22 | C21 | C20 | C18 | 2.5° | 22.9° |
| C22 | C21 | C20 | H11 | 119.6° | 119.3° |
| C22 | C21 | C20 | H12 | 119.6° | 119.4° |
| C22 | C21 | H11 | H12 | 121.3° | 121.4° |
| C21 | C22 | C23 | H13 | 151.6° | 103.7° |
| C22 | C21 | C20 | H25 | 116.9° | 141.8° |
| C22 | C21 | C20 | H26 | 122.0° | 96.0° |
| C21 | C22 | H27 | H28 | 121.7° | 121.0° |
| N11 | C12 | C14 | N16 | 142.3° | 156.3° |
| C12 | N11 | C9 | H22 | 1.6° | 30.8° |
| N11 | C12 | C14 | H24 | 16.7° | 35.3° |
| C12 | C14 | N16 | C17 | 127.6° | 121.2° |
| C12 | C14 | N16 | H24 | 125.4° | 120.9° |
| C12 | C14 | N16 | C25 | 54.7° | 58.8° |
| C12 | C14 | C23 | H13 | 31.1° | 23.9° |
| C14 | C12 | N11 | H23 | 7.1° | 5.1° |
| C17 | C18 | C20 | H10 | 125.4° | 127.4° |
| C18 | C17 | N16 | H8 | 119.1° | 119.0° |
| C18 | C17 | N16 | H9 | 119.1° | 119.1° |
| C18 | C17 | N16 | C14 | 10.9° | 23.8° |
| C17 | C18 | C20 | C21 | 138.1° | 73.2° |
| C18 | C17 | N16 | C25 | 166.6° | 156.2° |
| C18 | C17 | H8 | H9 | 122.6° | 122.2° |
| C17 | C18 | C23 | H13 | 85.3° | 156.8° |
| C17 | C18 | C20 | H25 | 18.6° | 45.6° |
| C17 | C18 | C20 | H26 | 102.5° | 168.0° |
| C20 | C18 | C17 | N16 | 88.0° | 144.9° |
| C18 | C20 | C21 | H25 | 119.5° | 118.8° |
| C18 | C20 | C21 | H26 | 119.5° | 118.9° |
| C20 | C18 | C17 | H8 | 152.9° | 96.2° |
| C20 | C18 | C17 | H9 | 31.1° | 25.9° |
| C18 | C20 | C21 | H11 | 117.0° | 96.4° |
| C18 | C20 | C21 | H12 | 122.1° | 142.3° |
| C20 | C18 | C23 | H13 | 153.1° | 89.7° |
| C18 | C20 | H25 | H26 | 121.5° | 122.3° |
| C4 | C5 | C6 | H3 | 119.3° | 118.1° |
| C4 | C5 | C6 | H4 | 119.3° | 118.1° |
| C4 | C5 | C6 | C8 | 142.0° | 143.4° |
| C5 | C4 | N3 | H1 | 119.0° | 118.8° |
| C5 | C4 | N3 | H2 | 119.0° | 119.3° |
| C4 | C5 | C6 | C2 | 20.5° | 24.7° |
| C5 | C4 | N3 | C2 | 14.3° | 17.2° |
| C5 | C4 | H1 | H2 | 122.7° | 122.1° |
| C4 | C5 | H3 | H4 | 122.0° | 123.9° |
| C4 | C5 | C6 | H5 | 95.5° | 94.0° |
| C5 | C4 | N3 | H21 | 165.8° | 163.0° |
| C5 | C6 | C8 | C2 | 116.5° | 114.8° |
| C5 | C6 | C8 | H5 | 122.4° | 122.6° |
| C6 | C5 | C4 | N3 | 21.1° | 25.5° |
| C5 | C6 | C2 | H5 | 115.6° | 118.7° |
| C5 | C6 | C2 | N3 | 12.6° | 16.0° |
| C5 | C6 | C2 | O1 | 167.9° | 163.7° |
| C6 | C5 | C4 | H1 | 140.2° | 144.4° |
| C6 | C5 | C4 | H2 | 97.9° | 93.7° |
| C6 | C5 | H3 | H4 | 121.9° | 123.8° |
| C5 | C6 | C8 | H6 | 169.1° | 54.1° |
| C5 | C6 | C8 | H7 | 49.8° | 65.8° |
| C32 | O31 | C30 | C29 | 170.5° | 180.0° |
| C32 | O31 | C30 | C33 | 9.7° | 0.0° |
| O31 | C32 | H14 | H15 | 120.0° | 120.1° |
| O31 | C32 | H14 | H16 | 120.0° | 120.0° |
| O31 | C32 | H15 | H16 | 120.0° | 119.9° |
| C17 | N16 | C14 | C25 | 177.6° | 180.0° |
| C17 | N16 | C25 | C27 | 12.1° | 5.5° |
| C17 | N16 | C25 | O26 | 171.2° | 174.5° |
| N16 | C17 | H8 | H9 | 122.6° | 122.0° |
| N16 | C17 | C18 | H10 | 146.6° | 87.7° |
| C17 | N16 | C14 | H24 | 106.9° | 117.8° |
| C14 | N16 | C25 | C27 | 170.6° | 174.5° |
| C14 | N16 | C25 | O26 | 6.1° | 5.6° |
| C14 | N16 | C17 | H8 | 108.3° | 142.8° |
| C14 | N16 | C17 | H9 | 129.9° | 95.2° |
| N16 | C14 | C23 | H13 | 93.0° | 143.4° |
| C8 | C6 | C2 | H5 | 120.9° | 122.6° |
| C8 | C6 | C2 | N3 | 136.1° | 134.7° |
| C8 | C6 | C2 | O1 | 44.4° | 45.0° |
| C8 | C6 | C5 | H3 | 98.7° | 98.5° |
| C8 | C6 | C5 | H4 | 22.6° | 25.3° |
| C6 | C8 | H6 | H7 | 118.9° | 119.9° |
| C6 | C8 | C9 | H22 | 50.6° | 54.4° |
| C21 | C20 | C18 | H10 | 96.5° | 159.4° |
| C20 | C21 | H11 | H12 | 121.3° | 121.4° |
| C21 | C20 | H25 | H26 | 121.5° | 122.2° |
| C20 | C21 | C22 | H27 | 100.9° | 121.2° |
| C20 | C21 | C22 | H28 | 137.9° | 117.7° |
| O31 | C30 | C29 | C28 | 0.7° | 0.0° |
| O31 | C30 | C29 | C33 | 179.8° | 180.0° |
| O31 | C30 | C29 | C36 | 178.6° | 180.0° |
| O31 | C30 | C33 | C34 | 180.0° | 179.9° |
| C30 | O31 | C32 | H14 | 180.0° | 60.0° |
| C30 | O31 | C32 | H15 | 60.0° | 60.1° |
| C30 | O31 | C32 | H16 | 60.0° | 180.0° |
| O31 | C30 | C33 | H17 | 0.0° | 0.0° |
| C4 | N3 | C2 | C6 | 0.9° | 0.7° |
| C4 | N3 | C2 | H21 | 180.0° | 179.8° |
| C4 | N3 | C2 | O1 | 178.6° | 179.6° |
| N3 | C4 | H1 | H2 | 122.7° | 121.9° |
| N3 | C4 | C5 | H3 | 140.4° | 143.5° |
| N3 | C4 | C5 | H4 | 98.2° | 92.7° |
| N16 | C25 | C27 | C28 | 12.5° | 173.6° |
| N16 | C25 | C27 | O26 | 176.8° | 180.0° |
| N16 | C25 | C27 | N37 | 170.2° | 6.1° |
| C25 | N16 | C17 | H8 | 74.3° | 37.2° |
| C25 | N16 | C17 | H9 | 47.5° | 84.8° |
| C25 | N16 | C14 | H24 | 70.7° | 62.1° |
| C6 | C2 | N3 | O1 | 179.6° | 179.7° |
| C2 | C6 | C5 | H3 | 139.8° | 142.8° |
| C2 | C6 | C5 | H4 | 98.8° | 93.4° |
| C2 | C6 | C8 | H6 | 52.6° | 168.9° |
| C2 | C6 | C8 | H7 | 66.7° | 49.0° |
| C6 | C2 | N3 | H21 | 179.1° | 179.5° |
| C29 | C28 | C27 | H29 | 180.0° | 180.0° |
| C29 | C28 | C27 | C25 | 175.9° | 179.7° |
| C28 | C29 | C30 | C36 | 177.9° | 180.0° |
| C28 | C29 | C30 | C33 | 179.1° | 180.0° |
| C29 | C28 | C27 | N37 | 1.5° | 0.0° |
| C28 | C29 | C36 | N37 | 1.8° | 0.0° |
| C28 | C29 | C36 | C35 | 179.4° | 180.0° |
| C28 | C27 | C25 | N37 | 177.2° | 179.7° |
| C28 | C27 | C25 | O26 | 164.3° | 6.3° |
| C27 | C28 | C29 | C30 | 179.9° | 180.0° |
| C27 | C28 | C29 | C36 | 2.0° | 0.0° |
| C28 | C27 | N37 | C36 | 0.4° | 0.0° |
| C28 | C27 | N37 | H30 | 179.6° | 179.7° |
| C25 | C27 | N37 | C36 | 177.4° | 179.8° |
| C25 | C27 | C28 | H29 | 4.0° | 0.2° |
| C25 | C27 | N37 | H30 | 2.6° | 0.0° |
| O26 | C25 | C27 | N37 | 13.0° | 173.9° |
| C29 | C30 | C33 | C34 | 0.3° | 0.0° |
| C30 | C29 | C36 | N37 | 179.8° | 180.0° |
| C30 | C29 | C36 | C35 | 2.2° | 0.0° |
| C29 | C30 | C33 | H17 | 179.8° | 180.0° |
| C30 | C29 | C28 | H29 | 0.1° | 0.0° |
| C33 | C30 | C29 | C36 | 1.2° | 0.0° |
| C30 | C33 | C34 | H17 | 180.0° | 180.0° |
| C30 | C33 | C34 | C35 | 0.9° | 0.1° |
| C30 | C33 | C34 | H18 | 179.1° | 180.0° |
| C29 | C36 | N37 | C27 | 0.9° | 0.0° |
| C29 | C36 | N37 | C35 | 177.2° | 179.9° |
| C29 | C36 | C35 | C34 | 1.5° | 0.0° |
| C29 | C36 | C35 | H19 | 178.5° | 180.0° |
| C36 | C29 | C28 | H29 | 178.0° | 180.0° |
| C29 | C36 | N37 | H30 | 179.1° | 179.7° |
| C27 | N37 | C36 | H30 | 180.0° | 179.7° |
| C27 | N37 | C36 | C35 | 178.1° | 180.0° |
| N37 | C27 | C28 | H29 | 178.5° | 180.0° |
| C2 | N3 | C4 | H1 | 133.3° | 136.0° |
| C2 | N3 | C4 | H2 | 104.8° | 102.1° |
| N3 | C2 | C6 | H5 | 103.1° | 102.7° |
| O1 | C2 | C6 | H5 | 76.5° | 77.6° |
| O1 | C2 | N3 | H21 | 1.3° | 0.2° |
| C33 | C34 | C35 | C36 | 0.0° | 0.0° |
| C33 | C34 | C35 | H18 | 180.0° | 179.9° |
| C33 | C34 | C35 | H19 | 180.0° | 179.9° |
| N37 | C36 | C35 | C34 | 178.4° | 179.9° |
| N37 | C36 | C35 | H19 | 1.7° | 0.1° |
| C36 | C35 | C34 | H19 | 180.0° | 180.0° |
| C36 | C35 | C34 | H18 | 180.0° | 180.0° |
| C35 | C36 | N37 | H30 | 1.9° | 0.2° |
| C35 | C34 | C33 | H17 | 179.1° | 180.0° |
| H1 | C4 | C5 | H3 | 100.5° | 97.6° |
| H1 | C4 | C5 | H4 | 20.9° | 26.2° |
| H1 | C4 | N3 | H21 | 46.7° | 44.2° |
| H2 | C4 | C5 | H3 | 21.4° | 24.4° |
| H2 | C4 | C5 | H4 | 142.7° | 148.2° |
| H2 | C4 | N3 | H21 | 75.2° | 77.7° |
| H3 | C5 | C6 | H5 | 23.8° | 24.0° |
| H4 | C5 | C6 | H5 | 145.1° | 147.8° |
| H5 | C6 | C8 | H6 | 68.5° | 68.5° |
| H5 | C6 | C8 | H7 | 172.2° | 171.6° |
| H6 | C8 | C9 | H22 | 171.0° | 174.4° |
| H7 | C8 | C9 | H22 | 69.7° | 65.6° |
| H8 | C17 | C18 | H10 | 27.5° | 31.2° |
| H9 | C17 | C18 | H10 | 94.3° | 153.3° |
| H10 | C18 | C23 | H13 | 34.1° | 34.0° |
| H10 | C18 | C20 | H25 | 144.0° | 81.8° |
| H10 | C18 | C20 | H26 | 22.9° | 40.5° |
| H11 | C21 | C20 | H25 | 123.5° | 22.5° |
| H11 | C21 | C20 | H26 | 2.4° | 144.7° |
| H11 | C21 | C22 | H27 | 18.6° | 1.9° |
| H11 | C21 | C22 | H28 | 102.5° | 123.0° |
| H12 | C21 | C20 | H25 | 2.6° | 98.9° |
| H12 | C21 | C20 | H26 | 118.4° | 23.4° |
| H12 | C21 | C22 | H27 | 139.5° | 119.4° |
| H12 | C21 | C22 | H28 | 18.4° | 1.6° |
| H13 | C23 | C14 | H24 | 150.1° | 97.0° |
| H13 | C23 | C22 | H27 | 32.2° | 136.8° |
| H13 | C23 | C22 | H28 | 89.0° | 15.7° |
| H14 | C32 | H15 | H16 | 120.0° | 120.0° |
| H17 | C33 | C34 | H18 | 0.9° | 0.0° |
| H18 | C34 | C35 | H19 | 0.0° | 0.0° |
| H20 | C38 | C9 | H22 | 163.6° | 60.1° |
| H20 | C38 | O39 | H31 | 59.2° | 180.0° |
| H22 | C9 | N11 | H23 | 178.4° | 149.1° |
| H32 | N42 | C43 | H33 | 26.6° | 120.1° |
| H32 | N42 | C43 | H34 | 145.8° | 120.0° |
| H35 | C45 | C46 | H36 | 2.4° | 0.0° |
| H36 | C46 | C47 | H37 | 3.7° | 0.0° |
| H37 | C47 | C48 | H38 | 2.8° | 0.0° |
| H38 | C48 | C49 | H39 | 0.5° | 0.1° |
