4W8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C42 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C41 | sing | 1.39Å | 1.39Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.39Å | Aromatic |
| C46 | C48 | sing | 1.53Å | 1.53Å | |
| C46 | C16 | sing | 1.53Å | 1.51Å | |
| C46 | C18 | sing | 1.53Å | 1.51Å | |
| C41 | C40 | doub | 1.36Å | 1.39Å | Aromatic |
| C44 | S45 | sing | 1.76Å | 1.74Å | Aromatic |
| C44 | C39 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.54Å | 1.51Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| S45 | C37 | sing | 1.71Å | 1.76Å | Aromatic |
| C18 | C20 | sing | 1.54Å | 1.54Å | |
| C40 | C39 | sing | 1.41Å | 1.39Å | Aromatic |
| C39 | N38 | sing | 1.35Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.48Å | 1.47Å | |
| C20 | N14 | sing | 1.48Å | 1.46Å | |
| C20 | C22 | sing | 1.51Å | 1.53Å | |
| C37 | N38 | doub | 1.28Å | 1.30Å | Aromatic |
| C37 | C35 | sing | 1.51Å | 1.50Å | |
| N14 | C12 | sing | 1.35Å | 1.35Å | |
| C22 | N24 | sing | 1.35Å | 1.33Å | |
| C22 | O23 | doub | 1.21Å | 1.23Å | |
| C35 | O36 | sing | 1.43Å | 1.42Å | |
| C35 | C25 | sing | 1.53Å | 1.53Å | |
| N24 | C25 | sing | 1.46Å | 1.45Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | C9 | sing | 1.47Å | 1.49Å | |
| C12 | O13 | doub | 1.22Å | 1.24Å | |
| C9 | N8 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C11 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.55Å | 1.55Å | |
| C28 | C33 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.54Å | 1.52Å | |
| O34 | C33 | doub | 1.21Å | 1.22Å | |
| C33 | N32 | sing | 1.34Å | 1.34Å | |
| C31 | N32 | sing | 1.47Å | 1.46Å | |
| C41 | H1 | sing | 1.08Å | 1.08Å | |
| C42 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C40 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C43 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C35 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C47 | H20 | sing | 1.09Å | 1.10Å | |
| C47 | H21 | sing | 1.09Å | 1.10Å | |
| C47 | H22 | sing | 1.09Å | 1.10Å | |
| C48 | H23 | sing | 1.09Å | 1.10Å | |
| C48 | H24 | sing | 1.09Å | 1.10Å | |
| C48 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| N8 | H32 | sing | 0.97Å | 1.00Å | |
| N32 | H33 | sing | 0.97Å | 1.00Å | |
| N24 | H34 | sing | 0.97Å | 1.00Å | |
| O36 | H35 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | C46 | C48 | 113.1° | 115.5° |
| C47 | C46 | C16 | 115.9° | 117.4° |
| C47 | C46 | C18 | 118.8° | 117.4° |
| C46 | C47 | H20 | 109.5° | 109.5° |
| C46 | C47 | H21 | 109.5° | 109.4° |
| C46 | C47 | H22 | 109.5° | 109.5° |
| C43 | C42 | C41 | 120.6° | 120.1° |
| C42 | C43 | C44 | 118.7° | 119.9° |
| C43 | C42 | H2 | 119.7° | 119.9° |
| C42 | C43 | H7 | 120.7° | 120.0° |
| C42 | C41 | C40 | 120.7° | 120.8° |
| C42 | C41 | H1 | 119.7° | 119.6° |
| C41 | C42 | H2 | 119.7° | 120.0° |
| C43 | C44 | S45 | 129.2° | 131.7° |
| C43 | C44 | C39 | 121.2° | 120.3° |
| C44 | C43 | H7 | 120.7° | 120.1° |
| C48 | C46 | C16 | 120.5° | 117.4° |
| C48 | C46 | C18 | 118.8° | 117.4° |
| C46 | C48 | H23 | 109.5° | 109.5° |
| C46 | C48 | H24 | 109.5° | 109.5° |
| C46 | C48 | H25 | 109.5° | 109.5° |
| C16 | C46 | C18 | 60.1° | 60.6° |
| C46 | C16 | C18 | 60.1° | 59.7° |
| C46 | C16 | C15 | 124.1° | 118.1° |
| C46 | C16 | H18 | 116.9° | 120.3° |
| C46 | C18 | C16 | 59.8° | 59.7° |
| C46 | C18 | C20 | 119.1° | 118.1° |
| C46 | C18 | H19 | 118.8° | 120.3° |
| C41 | C40 | C39 | 119.4° | 120.4° |
| C40 | C41 | H1 | 119.7° | 119.6° |
| C41 | C40 | H4 | 120.3° | 119.8° |
| S45 | C44 | C39 | 109.6° | 108.0° |
| C44 | S45 | C37 | 88.8° | 90.8° |
| C44 | C39 | C40 | 119.4° | 118.5° |
| C44 | C39 | N38 | 115.0° | 111.8° |
| C18 | C16 | C15 | 107.3° | 105.0° |
| C16 | C18 | C20 | 107.5° | 104.9° |
| C18 | C16 | H18 | 116.8° | 121.8° |
| C16 | C18 | H19 | 118.8° | 121.8° |
| C16 | C15 | N14 | 105.6° | 104.6° |
| C16 | C15 | H14 | 110.4° | 110.4° |
| C16 | C15 | H15 | 110.4° | 110.5° |
| C15 | C16 | H18 | 116.6° | 117.6° |
| S45 | C37 | N38 | 115.7° | 111.6° |
| S45 | C37 | C35 | 120.3° | 124.2° |
| C18 | C20 | N14 | 105.2° | 104.6° |
| C18 | C20 | C22 | 112.0° | 110.4° |
| C18 | C20 | H17 | 109.2° | 110.5° |
| C20 | C18 | H19 | 118.2° | 117.6° |
| C40 | C39 | N38 | 125.5° | 129.7° |
| C39 | C40 | H4 | 120.3° | 119.8° |
| C39 | N38 | C37 | 110.8° | 117.8° |
| C15 | N14 | C20 | 112.5° | 104.4° |
| C15 | N14 | C12 | 129.1° | 127.8° |
| N14 | C15 | H14 | 110.4° | 110.4° |
| N14 | C15 | H15 | 110.4° | 110.4° |
| N14 | C20 | C22 | 110.5° | 110.4° |
| C20 | N14 | C12 | 118.3° | 127.8° |
| N14 | C20 | H17 | 110.3° | 110.5° |
| C20 | C22 | N24 | 114.9° | 120.0° |
| C20 | C22 | O23 | 121.7° | 120.0° |
| C22 | C20 | H17 | 109.5° | 110.3° |
| N38 | C37 | C35 | 123.9° | 124.2° |
| C37 | C35 | O36 | 117.7° | 109.5° |
| C37 | C35 | C25 | 111.7° | 109.4° |
| C37 | C35 | H9 | 103.4° | 109.5° |
| N14 | C12 | C9 | 119.7° | 120.0° |
| N14 | C12 | O13 | 121.9° | 120.0° |
| N24 | C22 | O23 | 123.4° | 120.0° |
| C22 | N24 | C25 | 121.1° | 120.0° |
| C22 | N24 | H34 | 119.5° | 120.0° |
| O36 | C35 | C25 | 114.7° | 109.5° |
| O36 | C35 | H9 | 104.1° | 109.5° |
| C35 | O36 | H35 | 109.5° | 114.0° |
| C35 | C25 | N24 | 109.8° | 109.5° |
| C35 | C25 | C27 | 116.1° | 109.5° |
| C25 | C35 | H9 | 103.1° | 109.4° |
| C35 | C25 | H31 | 106.1° | 109.5° |
| N24 | C25 | C27 | 111.1° | 109.4° |
| N24 | C25 | H31 | 107.1° | 109.5° |
| C25 | N24 | H34 | 119.5° | 120.0° |
| C1 | O2 | C3 | 118.1° | 117.0° |
| O2 | C1 | H26 | 109.5° | 109.5° |
| O2 | C1 | H27 | 109.5° | 109.5° |
| O2 | C1 | H28 | 109.5° | 109.5° |
| O2 | C3 | C11 | 115.0° | 120.2° |
| O2 | C3 | C4 | 125.2° | 120.2° |
| C9 | C10 | C11 | 107.4° | 107.7° |
| C10 | C9 | C12 | 134.5° | 125.4° |
| C10 | C9 | N8 | 109.2° | 109.1° |
| C9 | C10 | H8 | 126.3° | 126.1° |
| C10 | C11 | C3 | 135.0° | 133.3° |
| C10 | C11 | C7 | 106.4° | 107.1° |
| C11 | C10 | H8 | 126.3° | 126.2° |
| C9 | C12 | O13 | 118.5° | 120.0° |
| C12 | C9 | N8 | 116.3° | 125.5° |
| C9 | N8 | C7 | 108.5° | 108.7° |
| C9 | N8 | H32 | 125.7° | 125.6° |
| C25 | C27 | C28 | 114.1° | 109.5° |
| C25 | C27 | H29 | 108.3° | 109.5° |
| C25 | C27 | H30 | 108.3° | 109.5° |
| C27 | C25 | H31 | 106.1° | 109.5° |
| C3 | C11 | C7 | 118.6° | 119.6° |
| C11 | C3 | C4 | 119.8° | 119.6° |
| C11 | C7 | N8 | 108.4° | 107.4° |
| C11 | C7 | C6 | 121.8° | 119.6° |
| C3 | C4 | C5 | 120.3° | 120.4° |
| C3 | C4 | H6 | 119.8° | 119.8° |
| N8 | C7 | C6 | 129.8° | 133.1° |
| C7 | N8 | H32 | 125.7° | 125.7° |
| C27 | C28 | C30 | 115.2° | 110.5° |
| C27 | C28 | C33 | 113.0° | 110.5° |
| C27 | C28 | H16 | 108.1° | 110.5° |
| C28 | C27 | H29 | 108.3° | 109.5° |
| C28 | C27 | H30 | 108.3° | 109.5° |
| C7 | C6 | C5 | 118.5° | 120.1° |
| C7 | C6 | H5 | 120.7° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.7° |
| C4 | C5 | H3 | 119.5° | 119.7° |
| C5 | C4 | H6 | 119.9° | 119.8° |
| C30 | C28 | C33 | 103.9° | 104.2° |
| C28 | C30 | C31 | 105.4° | 101.8° |
| C28 | C30 | H10 | 110.5° | 110.9° |
| C28 | C30 | H11 | 110.4° | 111.0° |
| C30 | C28 | H16 | 108.0° | 110.5° |
| C28 | C33 | O34 | 125.4° | 124.9° |
| C28 | C33 | N32 | 108.7° | 110.1° |
| C33 | C28 | H16 | 108.4° | 110.5° |
| C6 | C5 | H3 | 119.5° | 119.6° |
| C5 | C6 | H5 | 120.8° | 120.0° |
| C30 | C31 | N32 | 103.1° | 105.5° |
| C31 | C30 | H10 | 110.5° | 111.0° |
| C31 | C30 | H11 | 110.5° | 110.9° |
| C30 | C31 | H12 | 111.0° | 110.3° |
| C30 | C31 | H13 | 111.0° | 110.3° |
| O34 | C33 | N32 | 125.7° | 125.0° |
| C33 | N32 | C31 | 114.0° | 111.3° |
| C33 | N32 | H33 | 123.0° | 124.4° |
| N32 | C31 | H12 | 111.0° | 110.2° |
| N32 | C31 | H13 | 111.1° | 110.2° |
| C31 | N32 | H33 | 123.0° | 124.3° |
| H10 | C30 | H11 | 109.5° | 110.9° |
| H12 | C31 | H13 | 109.4° | 110.3° |
| H14 | C15 | H15 | 109.5° | 110.4° |
| H20 | C47 | H21 | 109.5° | 109.5° |
| H20 | C47 | H22 | 109.5° | 109.5° |
| H21 | C47 | H22 | 109.5° | 109.4° |
| H23 | C48 | H24 | 109.4° | 109.4° |
| H23 | C48 | H25 | 109.4° | 109.4° |
| H24 | C48 | H25 | 109.5° | 109.5° |
| H26 | C1 | H27 | 109.5° | 109.4° |
| H26 | C1 | H28 | 109.4° | 109.5° |
| H27 | C1 | H28 | 109.5° | 109.4° |
| H29 | C27 | H30 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | C46 | C48 | C16 | 143.4° | 145.4° |
| C47 | C46 | C48 | C18 | 146.3° | 145.3° |
| C47 | C46 | C16 | C18 | 109.8° | 107.6° |
| C47 | C46 | C16 | C15 | 158.8° | 160.8° |
| C47 | C46 | C18 | C20 | 160.8° | 160.8° |
| C47 | C46 | C16 | H18 | 2.8° | 3.8° |
| C47 | C46 | C18 | H19 | 3.4° | 3.8° |
| C46 | C47 | H20 | H21 | 120.0° | 120.0° |
| C46 | C47 | H20 | H22 | 120.0° | 120.0° |
| C46 | C47 | H21 | H22 | 120.0° | 120.0° |
| C47 | C46 | C48 | H23 | 180.0° | 34.0° |
| C47 | C46 | C48 | H24 | 60.0° | 86.0° |
| C47 | C46 | C48 | H25 | 60.0° | 154.0° |
| C43 | C42 | C41 | H2 | 180.0° | 180.0° |
| C42 | C43 | C44 | H7 | 180.0° | 180.0° |
| C43 | C42 | C41 | C40 | 2.5° | 0.0° |
| C42 | C43 | C44 | S45 | 178.1° | 180.0° |
| C42 | C43 | C44 | C39 | 2.4° | 0.3° |
| C43 | C42 | C41 | H1 | 177.5° | 179.7° |
| C41 | C42 | C43 | C44 | 3.3° | 0.0° |
| C42 | C41 | C40 | H1 | 180.0° | 179.8° |
| C42 | C41 | C40 | C39 | 0.7° | 0.3° |
| C42 | C41 | C40 | H4 | 179.3° | 179.7° |
| C41 | C42 | C43 | H7 | 176.6° | 180.0° |
| C43 | C44 | S45 | C39 | 179.5° | 179.7° |
| C43 | C44 | S45 | C37 | 179.5° | 179.6° |
| C43 | C44 | C39 | C40 | 0.6° | 0.6° |
| C43 | C44 | C39 | N38 | 179.8° | 179.9° |
| C44 | C43 | C42 | H2 | 176.6° | 179.9° |
| C48 | C46 | C16 | C18 | 107.8° | 107.6° |
| C48 | C46 | C16 | C15 | 16.4° | 16.1° |
| C48 | C46 | C18 | C20 | 16.4° | 16.1° |
| C48 | C46 | C16 | H18 | 145.2° | 140.9° |
| C48 | C46 | C18 | H19 | 140.9° | 140.9° |
| C48 | C46 | C47 | H20 | 180.0° | 34.4° |
| C48 | C46 | C47 | H21 | 60.0° | 154.4° |
| C48 | C46 | C47 | H22 | 60.0° | 85.6° |
| C46 | C48 | H23 | H24 | 120.0° | 120.0° |
| C46 | C48 | H23 | H25 | 120.0° | 120.0° |
| C46 | C48 | H24 | H25 | 120.0° | 120.1° |
| C46 | C16 | C18 | C15 | 119.9° | 114.2° |
| C46 | C16 | C18 | H18 | 107.1° | 109.0° |
| C46 | C16 | C15 | H18 | 161.7° | 157.6° |
| C16 | C46 | C18 | C20 | 94.2° | 91.5° |
| C46 | C16 | C15 | N14 | 53.3° | 39.5° |
| C46 | C16 | C15 | H14 | 172.7° | 158.2° |
| C46 | C16 | C15 | H15 | 66.1° | 79.4° |
| C16 | C46 | C18 | H19 | 108.4° | 111.4° |
| C16 | C46 | C47 | H20 | 34.8° | 111.0° |
| C16 | C46 | C47 | H21 | 154.8° | 9.0° |
| C16 | C46 | C47 | H22 | 85.2° | 129.0° |
| C16 | C46 | C48 | H23 | 36.6° | 111.4° |
| C16 | C46 | C48 | H24 | 83.4° | 128.6° |
| C16 | C46 | C48 | H25 | 156.6° | 8.5° |
| C46 | C18 | C20 | H19 | 157.5° | 157.7° |
| C46 | C18 | C20 | N14 | 62.2° | 39.5° |
| C46 | C18 | C20 | C22 | 177.7° | 158.2° |
| C46 | C18 | C20 | H17 | 56.2° | 79.4° |
| C18 | C46 | C47 | H20 | 33.7° | 179.8° |
| C18 | C46 | C47 | H21 | 86.3° | 60.2° |
| C18 | C46 | C47 | H22 | 153.7° | 59.7° |
| C18 | C46 | C48 | H23 | 33.7° | 179.3° |
| C18 | C46 | C48 | H24 | 153.7° | 59.4° |
| C18 | C46 | C48 | H25 | 86.3° | 60.7° |
| C41 | C40 | C39 | C44 | 0.3° | 0.5° |
| C41 | C40 | C39 | H4 | 180.0° | 180.0° |
| C41 | C40 | C39 | N38 | 179.3° | 179.9° |
| C40 | C41 | C42 | H2 | 177.4° | 179.9° |
| S45 | C44 | C39 | C40 | 179.8° | 179.7° |
| S45 | C44 | C39 | N38 | 0.2° | 0.2° |
| C44 | S45 | C37 | N38 | 1.8° | 0.4° |
| C44 | S45 | C37 | C35 | 178.7° | 179.8° |
| S45 | C44 | C43 | H7 | 1.9° | 0.0° |
| C39 | C44 | S45 | C37 | 1.0° | 0.1° |
| C44 | C39 | C40 | N38 | 179.6° | 179.4° |
| C44 | C39 | N38 | C37 | 1.1° | 0.5° |
| C44 | C39 | C40 | H4 | 179.8° | 179.4° |
| C39 | C44 | C43 | H7 | 177.6° | 179.7° |
| C18 | C16 | C15 | H18 | 133.2° | 139.0° |
| C16 | C18 | C20 | H19 | 137.8° | 139.1° |
| C18 | C16 | C15 | N14 | 11.9° | 23.9° |
| C16 | C18 | C20 | N14 | 2.5° | 23.8° |
| C16 | C18 | C20 | C22 | 117.7° | 95.0° |
| C18 | C16 | C15 | H14 | 107.5° | 94.9° |
| C18 | C16 | C15 | H15 | 131.2° | 142.7° |
| C16 | C18 | C20 | H17 | 120.9° | 142.7° |
| C15 | C16 | C18 | C20 | 5.8° | 0.1° |
| C16 | C15 | N14 | H14 | 119.4° | 118.8° |
| C16 | C15 | N14 | H15 | 119.4° | 118.9° |
| C16 | C15 | N14 | C20 | 14.2° | 39.6° |
| C16 | C15 | N14 | C12 | 164.4° | 140.4° |
| C16 | C15 | H14 | H15 | 121.8° | 122.5° |
| C15 | C16 | C18 | H19 | 131.7° | 136.9° |
| S45 | C37 | N38 | C39 | 2.0° | 0.6° |
| S45 | C37 | N38 | C35 | 176.7° | 179.4° |
| S45 | C37 | C35 | O36 | 116.3° | 45.7° |
| S45 | C37 | C35 | C25 | 107.9° | 74.3° |
| S45 | C37 | C35 | H9 | 2.3° | 165.7° |
| C18 | C20 | N14 | C15 | 10.5° | 39.6° |
| C18 | C20 | N14 | C22 | 121.1° | 118.7° |
| C18 | C20 | N14 | H17 | 117.7° | 118.9° |
| C18 | C20 | C22 | H17 | 121.3° | 122.4° |
| C18 | C20 | N14 | C12 | 168.3° | 140.4° |
| C18 | C20 | C22 | N24 | 96.0° | 83.4° |
| C18 | C20 | C22 | O23 | 86.4° | 96.7° |
| C20 | C18 | C16 | H18 | 138.9° | 136.9° |
| C40 | C39 | N38 | C37 | 178.5° | 180.0° |
| C39 | C40 | C41 | H1 | 179.3° | 180.0° |
| C39 | N38 | C37 | C35 | 178.7° | 180.0° |
| N38 | C39 | C40 | H4 | 0.6° | 0.0° |
| C15 | N14 | C20 | C12 | 178.8° | 180.0° |
| C15 | N14 | C20 | C22 | 110.6° | 79.2° |
| C15 | N14 | C12 | C9 | 0.9° | 3.9° |
| C15 | N14 | C12 | O13 | 178.9° | 176.1° |
| N14 | C15 | H14 | H15 | 121.8° | 122.4° |
| C15 | N14 | C20 | H17 | 128.2° | 158.5° |
| N14 | C15 | C16 | H18 | 145.0° | 162.9° |
| N14 | C20 | C22 | H17 | 121.7° | 122.4° |
| N14 | C20 | C22 | N24 | 147.0° | 161.5° |
| N14 | C20 | C22 | O23 | 30.6° | 18.5° |
| C20 | N14 | C12 | C9 | 177.7° | 176.1° |
| C20 | N14 | C12 | O13 | 2.6° | 4.0° |
| C20 | N14 | C15 | H14 | 105.2° | 79.2° |
| C20 | N14 | C15 | H15 | 133.6° | 158.5° |
| N14 | C20 | C18 | H19 | 140.3° | 162.9° |
| C22 | C20 | N14 | C12 | 70.6° | 100.9° |
| C20 | C22 | N24 | O23 | 177.6° | 180.0° |
| C20 | C22 | N24 | C25 | 174.9° | 175.1° |
| C22 | C20 | C18 | H19 | 20.2° | 44.1° |
| C20 | C22 | N24 | H34 | 5.1° | 4.9° |
| N38 | C37 | C35 | O36 | 60.3° | 135.0° |
| N38 | C37 | C35 | C25 | 75.5° | 105.0° |
| N38 | C37 | C35 | H9 | 174.3° | 14.9° |
| C37 | C35 | O36 | C25 | 134.5° | 120.0° |
| C37 | C35 | O36 | H9 | 113.7° | 120.0° |
| C37 | C35 | C25 | H9 | 110.4° | 120.0° |
| C37 | C35 | C25 | N24 | 60.7° | 175.0° |
| C37 | C35 | C25 | C27 | 172.3° | 65.0° |
| C37 | C35 | C25 | H31 | 54.7° | 55.0° |
| C37 | C35 | O36 | H35 | 180.0° | 60.0° |
| N14 | C12 | C9 | C10 | 5.0° | 164.0° |
| N14 | C12 | C9 | O13 | 179.8° | 180.0° |
| N14 | C12 | C9 | N8 | 176.2° | 16.3° |
| C12 | N14 | C15 | H14 | 76.2° | 100.9° |
| C12 | N14 | C15 | H15 | 45.1° | 21.5° |
| C12 | N14 | C20 | H17 | 50.6° | 21.4° |
| C22 | N24 | C25 | C35 | 111.6° | 105.3° |
| C22 | N24 | C25 | H34 | 180.0° | 180.0° |
| C22 | N24 | C25 | C27 | 118.6° | 134.7° |
| N24 | C22 | C20 | H17 | 25.3° | 39.1° |
| C22 | N24 | C25 | H31 | 3.2° | 14.7° |
| O23 | C22 | N24 | C25 | 7.5° | 4.9° |
| O23 | C22 | C20 | H17 | 152.3° | 140.9° |
| O23 | C22 | N24 | H34 | 172.5° | 175.1° |
| O36 | C35 | C25 | H9 | 112.5° | 120.0° |
| O36 | C35 | C25 | N24 | 162.2° | 65.0° |
| O36 | C35 | C25 | C27 | 35.2° | 55.0° |
| O36 | C35 | C25 | H31 | 82.4° | 175.0° |
| C35 | C25 | N24 | C27 | 129.8° | 120.0° |
| C35 | C25 | N24 | H31 | 114.8° | 120.0° |
| C35 | C25 | C27 | H31 | 117.6° | 120.0° |
| C35 | C25 | C27 | C28 | 171.3° | 171.8° |
| C35 | C25 | C27 | H29 | 68.0° | 51.8° |
| C35 | C25 | C27 | H30 | 50.6° | 68.2° |
| C35 | C25 | N24 | H34 | 68.4° | 74.7° |
| C25 | C35 | O36 | H35 | 45.6° | 60.0° |
| N24 | C25 | C27 | H31 | 116.0° | 120.0° |
| N24 | C25 | C27 | C28 | 62.3° | 68.2° |
| N24 | C25 | C35 | H9 | 49.7° | 55.0° |
| N24 | C25 | C27 | H29 | 58.4° | 171.8° |
| N24 | C25 | C27 | H30 | 176.9° | 51.8° |
| C1 | O2 | C3 | C11 | 177.0° | 180.0° |
| C1 | O2 | C3 | C4 | 4.3° | 0.2° |
| O2 | C1 | H26 | H27 | 120.0° | 120.0° |
| O2 | C1 | H26 | H28 | 120.0° | 120.0° |
| O2 | C1 | H27 | H28 | 120.0° | 120.0° |
| O2 | C3 | C11 | C10 | 2.7° | 0.2° |
| O2 | C3 | C11 | C4 | 178.8° | 179.8° |
| O2 | C3 | C11 | C7 | 179.6° | 180.0° |
| O2 | C3 | C4 | C5 | 180.0° | 179.8° |
| O2 | C3 | C4 | H6 | 0.0° | 0.2° |
| C3 | O2 | C1 | H26 | 180.0° | 60.0° |
| C3 | O2 | C1 | H27 | 60.0° | 180.0° |
| C3 | O2 | C1 | H28 | 60.0° | 60.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C10 | C9 | C12 | N8 | 178.7° | 179.7° |
| C10 | C9 | C12 | O13 | 174.7° | 16.0° |
| C9 | C10 | C11 | C3 | 177.7° | 179.9° |
| C9 | C10 | C11 | C7 | 0.4° | 0.3° |
| C10 | C9 | N8 | C7 | 1.4° | 0.2° |
| C10 | C9 | N8 | H32 | 178.6° | 179.8° |
| C11 | C10 | C9 | C12 | 180.0° | 180.0° |
| C11 | C10 | C9 | N8 | 1.1° | 0.3° |
| C10 | C11 | C3 | C7 | 177.0° | 179.7° |
| C10 | C11 | C3 | C4 | 178.5° | 180.0° |
| C10 | C11 | C7 | N8 | 0.4° | 0.2° |
| C10 | C11 | C7 | C6 | 179.3° | 179.9° |
| C12 | C9 | N8 | C7 | 179.5° | 179.9° |
| C12 | C9 | C10 | H8 | 0.0° | 0.2° |
| C12 | C9 | N8 | H32 | 0.5° | 0.0° |
| O13 | C12 | C9 | N8 | 4.0° | 163.7° |
| C9 | N8 | C7 | C11 | 1.1° | 0.0° |
| C9 | N8 | C7 | H32 | 180.0° | 179.9° |
| C9 | N8 | C7 | C6 | 179.9° | 179.7° |
| N8 | C9 | C10 | H8 | 178.8° | 180.0° |
| C25 | C27 | C28 | H29 | 120.7° | 120.0° |
| C25 | C27 | C28 | H30 | 120.7° | 120.0° |
| C25 | C27 | C28 | C30 | 64.4° | 175.3° |
| C25 | C27 | C28 | C33 | 176.4° | 69.9° |
| C27 | C25 | C35 | H9 | 77.3° | 175.0° |
| C25 | C27 | C28 | H16 | 56.5° | 52.7° |
| C25 | C27 | H29 | H30 | 117.9° | 120.0° |
| C27 | C25 | N24 | H34 | 61.4° | 45.3° |
| C3 | C11 | C7 | N8 | 177.3° | 180.0° |
| C3 | C11 | C7 | C6 | 1.5° | 0.3° |
| C11 | C3 | C4 | C5 | 1.3° | 0.1° |
| C11 | C3 | C4 | H6 | 178.7° | 180.0° |
| C3 | C11 | C10 | H8 | 2.3° | 0.2° |
| C7 | C11 | C3 | C4 | 1.5° | 0.3° |
| C11 | C7 | N8 | C6 | 178.7° | 179.7° |
| C11 | C7 | C6 | C5 | 1.2° | 0.0° |
| C11 | C7 | C6 | H5 | 178.8° | 180.0° |
| C7 | C11 | C10 | H8 | 179.5° | 180.0° |
| C11 | C7 | N8 | H32 | 178.9° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H3 | 179.0° | 179.9° |
| N8 | C7 | C6 | C5 | 177.4° | 179.7° |
| N8 | C7 | C6 | H5 | 2.6° | 0.3° |
| C27 | C28 | C30 | C33 | 124.1° | 118.7° |
| C27 | C28 | C30 | H16 | 120.9° | 122.6° |
| C27 | C28 | C33 | H16 | 119.8° | 122.6° |
| C27 | C28 | C30 | C31 | 139.2° | 93.9° |
| C27 | C28 | C33 | O34 | 55.8° | 77.8° |
| C27 | C28 | C33 | N32 | 128.2° | 102.5° |
| C27 | C28 | C30 | H10 | 19.8° | 148.0° |
| C27 | C28 | C30 | H11 | 101.5° | 24.2° |
| C28 | C27 | H29 | H30 | 117.8° | 120.0° |
| C28 | C27 | C25 | H31 | 53.7° | 51.8° |
| C7 | C6 | C5 | C4 | 0.9° | 0.2° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 179.1° | 179.9° |
| C6 | C7 | N8 | H32 | 0.1° | 0.3° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 179.1° | 179.8° |
| C30 | C28 | C33 | H16 | 114.7° | 118.7° |
| C28 | C30 | C31 | H10 | 119.4° | 118.1° |
| C28 | C30 | C31 | H11 | 119.3° | 118.1° |
| C30 | C28 | C33 | O34 | 178.7° | 163.5° |
| C30 | C28 | C33 | N32 | 2.7° | 16.3° |
| C28 | C30 | C31 | N32 | 21.1° | 25.4° |
| C28 | C30 | H10 | H11 | 121.9° | 123.8° |
| C28 | C30 | C31 | H12 | 140.1° | 93.6° |
| C28 | C30 | C31 | H13 | 97.9° | 144.4° |
| C30 | C28 | C27 | H29 | 174.9° | 55.3° |
| C30 | C28 | C27 | H30 | 56.3° | 64.7° |
| C33 | C28 | C30 | C31 | 15.0° | 24.8° |
| C28 | C33 | O34 | N32 | 175.3° | 179.7° |
| C28 | C33 | N32 | C31 | 11.8° | 0.4° |
| C33 | C28 | C30 | H10 | 104.3° | 93.3° |
| C33 | C28 | C30 | H11 | 134.4° | 142.9° |
| C33 | C28 | C27 | H29 | 55.7° | 170.1° |
| C33 | C28 | C27 | H30 | 62.9° | 50.1° |
| C28 | C33 | N32 | H33 | 168.1° | 179.5° |
| C6 | C5 | C4 | H6 | 179.0° | 179.8° |
| C30 | C31 | N32 | C33 | 21.3° | 17.0° |
| C30 | C31 | N32 | H12 | 119.0° | 119.0° |
| C30 | C31 | N32 | H13 | 119.0° | 119.0° |
| C31 | C30 | H10 | H11 | 121.9° | 123.8° |
| C30 | C31 | H12 | H13 | 122.9° | 122.0° |
| C31 | C30 | C28 | H16 | 99.9° | 143.5° |
| C30 | C31 | N32 | H33 | 158.7° | 162.9° |
| O34 | C33 | N32 | C31 | 164.1° | 179.9° |
| O34 | C33 | C28 | H16 | 64.0° | 44.7° |
| O34 | C33 | N32 | H33 | 15.9° | 0.2° |
| C33 | N32 | C31 | H33 | 180.0° | 180.0° |
| C33 | N32 | C31 | H12 | 140.2° | 102.0° |
| C33 | N32 | C31 | H13 | 97.7° | 136.0° |
| N32 | C33 | C28 | H16 | 112.0° | 135.0° |
| N32 | C31 | C30 | H10 | 98.2° | 92.7° |
| N32 | C31 | C30 | H11 | 140.4° | 143.6° |
| N32 | C31 | H12 | H13 | 123.0° | 121.9° |
| H1 | C41 | C42 | H2 | 2.5° | 0.3° |
| H1 | C41 | C40 | H4 | 0.7° | 0.0° |
| H2 | C42 | C43 | H7 | 3.4° | 0.0° |
| H3 | C5 | C6 | H5 | 0.9° | 0.1° |
| H3 | C5 | C4 | H6 | 1.0° | 0.0° |
| H9 | C35 | C25 | H31 | 165.1° | 65.0° |
| H9 | C35 | O36 | H35 | 66.3° | 180.0° |
| H10 | C30 | C31 | H12 | 20.7° | 148.3° |
| H10 | C30 | C31 | H13 | 142.8° | 26.3° |
| H10 | C30 | C28 | H16 | 140.7° | 25.4° |
| H11 | C30 | C31 | H12 | 100.6° | 24.6° |
| H11 | C30 | C31 | H13 | 21.4° | 97.5° |
| H11 | C30 | C28 | H16 | 19.4° | 98.4° |
| H12 | C31 | N32 | H33 | 39.7° | 78.0° |
| H13 | C31 | N32 | H33 | 82.3° | 43.9° |
| H14 | C15 | C16 | H18 | 25.6° | 44.2° |
| H15 | C15 | C16 | H18 | 95.6° | 78.3° |
| H16 | C28 | C27 | H29 | 64.3° | 67.3° |
| H16 | C28 | C27 | H30 | 177.2° | 172.7° |
| H17 | C20 | C18 | H19 | 101.3° | 78.2° |
| H18 | C16 | C18 | H19 | 1.3° | 0.0° |
| H20 | C47 | H21 | H22 | 120.0° | 120.1° |
| H23 | C48 | H24 | H25 | 119.9° | 120.0° |
| H26 | C1 | H27 | H28 | 119.9° | 120.0° |
| H29 | C27 | C25 | H31 | 174.4° | 68.3° |
| H30 | C27 | C25 | H31 | 67.0° | 171.8° |
| H31 | C25 | N24 | H34 | 176.8° | 165.3° |
