QK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C50 | C41 | sing | 1.53Å | 1.53Å | |
| C41 | C60 | sing | 1.53Å | 1.53Å | |
| C41 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | C1 | sing | 1.38Å | 1.33Å | |
| C1 | N1 | doub | 1.29Å | 1.33Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.64Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| S1 | C40 | sing | 1.76Å | 1.63Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.33Å | Aromatic |
| C2 | C40 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C40 | C6 | doub | 1.39Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.72Å | |
| S8 | O9 | doub | 1.42Å | 1.53Å | |
| S8 | O10 | doub | 1.42Å | 1.51Å | |
| S8 | N11 | sing | 1.66Å | 1.71Å | |
| C12 | N11 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| N11 | C16 | sing | 1.46Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C32 | C07 | sing | 1.51Å | 1.53Å | |
| C32 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.41Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N20 | sing | 1.46Å | 1.46Å | |
| C33 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | F01 | sing | 1.35Å | 1.32Å | |
| N20 | C21 | sing | 1.35Å | 1.33Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | O23 | sing | 1.35Å | 1.35Å | |
| O23 | C24 | sing | 1.45Å | 1.42Å | |
| C24 | C01 | sing | 1.53Å | 1.51Å | |
| C24 | C31 | sing | 1.51Å | 1.54Å | |
| C30 | C29 | sing | 1.54Å | 1.55Å | |
| C30 | C31 | sing | 1.54Å | 1.53Å | |
| C29 | O28 | sing | 1.44Å | 1.44Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| O28 | C27 | sing | 1.45Å | 1.44Å | |
| C31 | C27 | sing | 1.54Å | 1.51Å | |
| C02 | O01 | sing | 1.43Å | 1.45Å | |
| C27 | O01 | sing | 1.43Å | 1.46Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C02 | H16 | sing | 1.09Å | 1.10Å | |
| C02 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.08Å | 1.08Å | |
| C08 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.08Å | 1.08Å | |
| C34 | H32 | sing | 1.08Å | 1.08Å | |
| C4 | H33 | sing | 1.08Å | 1.08Å | |
| C41 | H34 | sing | 1.09Å | 1.10Å | |
| C50 | H35 | sing | 1.09Å | 1.10Å | |
| C50 | H36 | sing | 1.09Å | 1.10Å | |
| C50 | H37 | sing | 1.09Å | 1.10Å | |
| C60 | H38 | sing | 1.09Å | 1.10Å | |
| C60 | H39 | sing | 1.09Å | 1.10Å | |
| C60 | H40 | sing | 1.09Å | 1.10Å | |
| N2 | H41 | sing | 0.97Å | 1.00Å | |
| N20 | H42 | sing | 0.97Å | 1.00Å | |
| O18 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C50 | C41 | C60 | 110.9° | 109.5° |
| C50 | C41 | N2 | 109.9° | 109.5° |
| C50 | C41 | H34 | 108.8° | 109.4° |
| C41 | C50 | H35 | 109.5° | 109.5° |
| C41 | C50 | H36 | 109.5° | 109.5° |
| C41 | C50 | H37 | 109.5° | 109.4° |
| C60 | C41 | N2 | 108.7° | 109.5° |
| C60 | C41 | H34 | 108.9° | 109.5° |
| C41 | C60 | H38 | 109.5° | 109.4° |
| C41 | C60 | H39 | 109.5° | 109.5° |
| C41 | C60 | H40 | 109.5° | 109.5° |
| C41 | N2 | C1 | 121.6° | 120.0° |
| N2 | C41 | H34 | 109.7° | 109.5° |
| C41 | N2 | H41 | 106.4° | 120.0° |
| N2 | C1 | N1 | 124.6° | 124.8° |
| N2 | C1 | S1 | 126.9° | 124.8° |
| C1 | N2 | H41 | 106.4° | 120.0° |
| N1 | C1 | S1 | 108.5° | 110.4° |
| C1 | N1 | C2 | 114.4° | 117.9° |
| C1 | S1 | C40 | 95.6° | 90.5° |
| N1 | C2 | C3 | 127.2° | 128.7° |
| N1 | C2 | C40 | 113.1° | 112.9° |
| S1 | C40 | C2 | 108.4° | 108.4° |
| S1 | C40 | C6 | 129.7° | 131.2° |
| C3 | C2 | C40 | 119.7° | 118.4° |
| C2 | C3 | C4 | 121.3° | 120.5° |
| C2 | C3 | H9 | 119.4° | 119.8° |
| C2 | C40 | C6 | 121.8° | 120.4° |
| C3 | C4 | C5 | 118.0° | 120.6° |
| C4 | C3 | H9 | 119.4° | 119.7° |
| C3 | C4 | H33 | 121.0° | 119.8° |
| C40 | C6 | C5 | 120.0° | 120.2° |
| C40 | C6 | H10 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | S8 | 119.7° | 120.0° |
| C5 | C4 | H33 | 121.0° | 119.7° |
| C6 | C5 | S8 | 121.1° | 120.0° |
| C5 | C6 | H10 | 120.0° | 119.9° |
| C5 | S8 | O9 | 107.7° | 106.4° |
| C5 | S8 | O10 | 111.1° | 106.4° |
| C5 | S8 | N11 | 110.1° | 107.2° |
| O9 | S8 | O10 | 110.2° | 123.2° |
| O9 | S8 | N11 | 110.4° | 106.4° |
| O10 | S8 | N11 | 107.4° | 106.4° |
| S8 | N11 | C12 | 111.0° | 120.0° |
| S8 | N11 | C16 | 112.7° | 120.1° |
| N11 | C12 | C13 | 111.2° | 109.5° |
| C12 | N11 | C16 | 111.3° | 119.9° |
| N11 | C12 | H11 | 109.0° | 109.5° |
| N11 | C12 | H12 | 109.0° | 109.4° |
| C12 | C13 | C15 | 110.0° | 109.5° |
| C12 | C13 | C14 | 109.4° | 109.5° |
| C13 | C12 | H11 | 109.1° | 109.5° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C12 | C13 | H13 | 109.3° | 109.5° |
| N11 | C16 | C17 | 109.5° | 109.5° |
| N11 | C16 | H7 | 109.5° | 109.5° |
| N11 | C16 | H8 | 109.5° | 109.4° |
| C16 | C17 | O18 | 109.5° | 109.5° |
| C16 | C17 | C19 | 110.2° | 109.5° |
| C17 | C16 | H7 | 109.5° | 109.5° |
| C17 | C16 | H8 | 109.4° | 109.4° |
| C16 | C17 | H20 | 109.2° | 109.5° |
| C15 | C13 | C14 | 109.4° | 109.5° |
| C13 | C15 | H4 | 109.5° | 109.5° |
| C13 | C15 | H5 | 109.5° | 109.5° |
| C13 | C15 | H6 | 109.4° | 109.5° |
| C15 | C13 | H13 | 109.3° | 109.5° |
| C13 | C14 | H1 | 109.5° | 109.5° |
| C13 | C14 | H2 | 109.5° | 109.5° |
| C13 | C14 | H3 | 109.5° | 109.4° |
| C14 | C13 | H13 | 109.5° | 109.4° |
| C07 | C32 | C19 | 108.6° | 109.5° |
| C32 | C07 | C06 | 120.1° | 120.0° |
| C32 | C07 | C08 | 119.5° | 119.9° |
| C07 | C32 | H29 | 109.7° | 109.5° |
| C07 | C32 | H30 | 109.7° | 109.5° |
| C32 | C19 | C17 | 108.9° | 109.5° |
| C32 | C19 | N20 | 107.0° | 109.5° |
| C32 | C19 | H21 | 110.3° | 109.5° |
| C19 | C32 | H29 | 109.7° | 109.5° |
| C19 | C32 | H30 | 109.7° | 109.5° |
| O18 | C17 | C19 | 107.7° | 109.5° |
| O18 | C17 | H20 | 110.9° | 109.5° |
| C17 | O18 | H43 | 109.5° | 114.0° |
| C17 | C19 | N20 | 108.9° | 109.5° |
| C19 | C17 | H20 | 109.3° | 109.5° |
| C17 | C19 | H21 | 110.3° | 109.4° |
| C07 | C06 | C33 | 119.6° | 120.0° |
| C06 | C07 | C08 | 120.5° | 120.1° |
| C07 | C06 | H18 | 120.2° | 120.0° |
| C06 | C33 | C35 | 119.9° | 120.0° |
| C33 | C06 | H18 | 120.2° | 120.0° |
| C06 | C33 | H31 | 120.1° | 120.0° |
| C07 | C08 | C34 | 119.7° | 120.0° |
| C07 | C08 | H19 | 120.1° | 120.0° |
| C19 | N20 | C21 | 124.4° | 120.0° |
| N20 | C19 | H21 | 111.3° | 109.5° |
| C19 | N20 | H42 | 117.8° | 120.0° |
| C33 | C35 | C34 | 120.3° | 120.0° |
| C33 | C35 | F01 | 120.5° | 120.0° |
| C35 | C33 | H31 | 120.0° | 120.0° |
| C08 | C34 | C35 | 119.9° | 120.0° |
| C34 | C08 | H19 | 120.1° | 120.0° |
| C08 | C34 | H32 | 120.1° | 120.0° |
| C34 | C35 | F01 | 119.1° | 120.0° |
| C35 | C34 | H32 | 120.0° | 120.0° |
| N20 | C21 | O22 | 121.8° | 120.0° |
| N20 | C21 | O23 | 116.9° | 120.0° |
| C21 | N20 | H42 | 117.8° | 120.0° |
| O22 | C21 | O23 | 121.3° | 120.0° |
| C21 | O23 | C24 | 113.0° | 117.0° |
| O23 | C24 | C01 | 107.1° | 109.2° |
| O23 | C24 | C31 | 110.6° | 109.2° |
| O23 | C24 | H22 | 111.1° | 109.2° |
| C01 | C24 | C31 | 108.9° | 110.8° |
| C24 | C01 | C02 | 107.1° | 108.0° |
| C24 | C01 | H14 | 110.1° | 109.8° |
| C24 | C01 | H15 | 110.0° | 109.8° |
| C01 | C24 | H22 | 109.8° | 109.2° |
| C24 | C31 | C30 | 111.3° | 111.9° |
| C24 | C31 | C27 | 111.8° | 112.5° |
| C31 | C24 | H22 | 109.4° | 109.2° |
| C24 | C31 | H28 | 110.8° | 109.8° |
| C29 | C30 | C31 | 104.3° | 103.5° |
| C30 | C29 | O28 | 104.0° | 107.1° |
| C30 | C29 | H24 | 110.8° | 109.9° |
| C30 | C29 | H25 | 110.8° | 110.1° |
| C29 | C30 | H26 | 110.7° | 110.6° |
| C29 | C30 | H27 | 110.8° | 110.6° |
| C30 | C31 | C27 | 100.3° | 102.7° |
| C31 | C30 | H26 | 110.8° | 110.6° |
| C31 | C30 | H27 | 110.7° | 110.6° |
| C30 | C31 | H28 | 110.9° | 109.8° |
| C29 | O28 | C27 | 102.3° | 106.5° |
| O28 | C29 | H24 | 110.9° | 109.9° |
| O28 | C29 | H25 | 110.8° | 109.9° |
| C01 | C02 | O01 | 109.4° | 108.5° |
| C02 | C01 | H14 | 110.0° | 109.8° |
| C02 | C01 | H15 | 110.1° | 109.7° |
| C01 | C02 | H16 | 109.5° | 109.6° |
| C01 | C02 | H17 | 109.5° | 109.6° |
| O28 | C27 | C31 | 101.6° | 102.3° |
| O28 | C27 | O01 | 117.3° | 106.2° |
| O28 | C27 | H23 | 109.4° | 112.3° |
| C31 | C27 | O01 | 110.4° | 110.7° |
| C31 | C27 | H23 | 108.5° | 112.7° |
| C27 | C31 | H28 | 111.3° | 110.0° |
| C02 | O01 | C27 | 113.2° | 115.8° |
| O01 | C02 | H16 | 109.5° | 109.6° |
| O01 | C02 | H17 | 109.5° | 109.6° |
| O01 | C27 | H23 | 109.1° | 112.1° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H4 | C15 | H6 | 109.4° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H14 | C01 | H15 | 109.5° | 109.8° |
| H16 | C02 | H17 | 109.5° | 109.9° |
| H24 | C29 | H25 | 109.5° | 109.9° |
| H26 | C30 | H27 | 109.5° | 110.7° |
| H29 | C32 | H30 | 109.5° | 109.5° |
| H35 | C50 | H36 | 109.5° | 109.5° |
| H35 | C50 | H37 | 109.5° | 109.5° |
| H36 | C50 | H37 | 109.5° | 109.5° |
| H38 | C60 | H39 | 109.5° | 109.5° |
| H38 | C60 | H40 | 109.5° | 109.5° |
| H39 | C60 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C50 | C41 | C60 | N2 | 120.9° | 120.0° |
| C50 | C41 | C60 | H34 | 119.7° | 120.0° |
| C50 | C41 | N2 | H34 | 119.6° | 120.0° |
| C50 | C41 | N2 | C1 | 145.0° | 85.0° |
| C41 | C50 | H35 | H36 | 120.0° | 120.0° |
| C41 | C50 | H35 | H37 | 120.0° | 119.9° |
| C41 | C50 | H36 | H37 | 120.0° | 120.0° |
| C50 | C41 | C60 | H38 | 180.0° | 180.0° |
| C50 | C41 | C60 | H39 | 60.0° | 60.0° |
| C50 | C41 | C60 | H40 | 60.0° | 60.0° |
| C50 | C41 | N2 | H41 | 93.3° | 95.0° |
| C60 | C41 | N2 | H34 | 119.0° | 120.0° |
| C60 | C41 | N2 | C1 | 93.5° | 155.0° |
| C60 | C41 | C50 | H35 | 180.0° | 60.0° |
| C60 | C41 | C50 | H36 | 60.0° | 180.0° |
| C60 | C41 | C50 | H37 | 60.0° | 60.0° |
| C41 | C60 | H38 | H39 | 120.0° | 120.0° |
| C41 | C60 | H38 | H40 | 120.0° | 120.0° |
| C41 | C60 | H39 | H40 | 120.0° | 120.0° |
| C60 | C41 | N2 | H41 | 28.2° | 25.0° |
| C41 | N2 | C1 | H41 | 121.7° | 180.0° |
| C41 | N2 | C1 | N1 | 172.9° | 0.0° |
| C41 | N2 | C1 | S1 | 7.6° | 179.5° |
| N2 | C41 | C50 | H35 | 59.9° | 180.0° |
| N2 | C41 | C50 | H36 | 60.1° | 60.0° |
| N2 | C41 | C50 | H37 | 179.9° | 60.0° |
| N2 | C41 | C60 | H38 | 59.1° | 60.0° |
| N2 | C41 | C60 | H39 | 179.1° | 180.0° |
| N2 | C41 | C60 | H40 | 60.9° | 60.0° |
| N2 | C1 | N1 | S1 | 179.6° | 179.6° |
| N2 | C1 | N1 | C2 | 179.7° | 180.0° |
| N2 | C1 | S1 | C40 | 179.9° | 179.8° |
| C1 | N2 | C41 | H34 | 25.5° | 35.0° |
| N1 | C1 | S1 | C40 | 0.3° | 0.2° |
| C1 | N1 | C2 | C3 | 179.6° | 179.8° |
| C1 | N1 | C2 | C40 | 0.2° | 0.4° |
| N1 | C1 | N2 | H41 | 65.4° | 180.0° |
| S1 | C1 | N1 | C2 | 0.1° | 0.4° |
| C1 | S1 | C40 | C2 | 0.4° | 0.0° |
| C1 | S1 | C40 | C6 | 179.6° | 179.7° |
| S1 | C1 | N2 | H41 | 114.1° | 0.5° |
| N1 | C2 | C40 | S1 | 0.4° | 0.2° |
| N1 | C2 | C3 | C40 | 179.4° | 179.8° |
| N1 | C2 | C3 | C4 | 179.6° | 179.9° |
| N1 | C2 | C40 | C6 | 179.6° | 179.9° |
| N1 | C2 | C3 | H9 | 0.4° | 0.0° |
| S1 | C40 | C2 | C3 | 179.9° | 180.0° |
| S1 | C40 | C2 | C6 | 180.0° | 179.7° |
| S1 | C40 | C6 | C5 | 180.0° | 179.7° |
| S1 | C40 | C6 | H10 | 0.0° | 0.4° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C3 | C2 | C40 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H33 | 179.8° | 180.0° |
| C40 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C40 | C6 | C5 | 0.1° | 0.0° |
| C40 | C2 | C3 | H9 | 179.8° | 179.7° |
| C2 | C40 | C6 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | H33 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | S8 | 178.8° | 180.0° |
| C40 | C6 | C5 | C4 | 0.0° | 0.2° |
| C40 | C6 | C5 | H10 | 180.0° | 180.0° |
| C40 | C6 | C5 | S8 | 178.7° | 180.0° |
| C4 | C5 | C6 | S8 | 178.6° | 179.8° |
| C4 | C5 | S8 | O9 | 32.9° | 156.2° |
| C4 | C5 | S8 | O10 | 153.7° | 23.3° |
| C4 | C5 | S8 | N11 | 87.5° | 90.3° |
| C5 | C4 | C3 | H9 | 179.8° | 180.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.7° |
| C6 | C5 | S8 | O9 | 148.4° | 23.6° |
| C6 | C5 | S8 | O10 | 27.7° | 156.5° |
| C6 | C5 | S8 | N11 | 91.1° | 90.0° |
| C6 | C5 | C4 | H33 | 179.9° | 179.7° |
| C5 | S8 | O9 | O10 | 121.3° | 123.0° |
| C5 | S8 | O9 | N11 | 120.2° | 114.1° |
| C5 | S8 | O10 | N11 | 120.4° | 114.1° |
| C5 | S8 | N11 | C12 | 45.7° | 90.0° |
| C5 | S8 | N11 | C16 | 79.9° | 90.0° |
| S8 | C5 | C6 | H10 | 1.3° | 0.0° |
| S8 | C5 | C4 | H33 | 1.2° | 0.0° |
| O9 | S8 | O10 | N11 | 120.3° | 122.9° |
| O9 | S8 | N11 | C12 | 164.5° | 156.5° |
| O9 | S8 | N11 | C16 | 38.8° | 23.5° |
| O10 | S8 | N11 | C12 | 75.3° | 23.6° |
| O10 | S8 | N11 | C16 | 159.0° | 156.4° |
| S8 | N11 | C12 | C16 | 126.4° | 180.0° |
| S8 | N11 | C12 | C13 | 148.5° | 93.2° |
| S8 | N11 | C16 | C17 | 120.3° | 96.1° |
| S8 | N11 | C16 | H7 | 119.6° | 143.9° |
| S8 | N11 | C16 | H8 | 0.4° | 23.8° |
| S8 | N11 | C12 | H11 | 28.2° | 146.8° |
| S8 | N11 | C12 | H12 | 91.3° | 26.9° |
| N11 | C12 | C13 | H11 | 120.2° | 120.1° |
| N11 | C12 | C13 | H12 | 120.3° | 120.0° |
| C12 | N11 | C16 | C17 | 114.2° | 83.9° |
| N11 | C12 | C13 | C15 | 171.3° | 66.0° |
| N11 | C12 | C13 | C14 | 51.1° | 173.9° |
| C12 | N11 | C16 | H7 | 5.8° | 36.1° |
| C12 | N11 | C16 | H8 | 125.8° | 156.2° |
| N11 | C12 | H11 | H12 | 119.2° | 119.9° |
| N11 | C12 | C13 | H13 | 68.7° | 53.9° |
| C13 | C12 | N11 | C16 | 85.1° | 86.8° |
| C12 | C13 | C15 | C14 | 120.1° | 120.1° |
| C12 | C13 | C15 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 119.7° | 120.0° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | H2 | 60.0° | 59.9° |
| C12 | C13 | C14 | H3 | 60.0° | 60.0° |
| C12 | C13 | C15 | H4 | 180.0° | 67.5° |
| C12 | C13 | C15 | H5 | 60.0° | 172.5° |
| C12 | C13 | C15 | H6 | 60.0° | 52.5° |
| C13 | C12 | H11 | H12 | 119.2° | 120.0° |
| N11 | C16 | C17 | H7 | 120.0° | 120.1° |
| N11 | C16 | C17 | H8 | 120.0° | 119.9° |
| N11 | C16 | C17 | O18 | 177.8° | 65.0° |
| N11 | C16 | C17 | C19 | 63.9° | 175.0° |
| N11 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | N11 | C12 | H11 | 154.6° | 33.2° |
| C16 | N11 | C12 | H12 | 35.2° | 153.2° |
| N11 | C16 | C17 | H20 | 56.2° | 55.1° |
| C16 | C17 | C19 | C32 | 71.9° | 65.0° |
| C16 | C17 | O18 | C19 | 119.8° | 120.0° |
| C16 | C17 | O18 | H20 | 120.6° | 120.0° |
| C16 | C17 | C19 | H20 | 120.0° | 120.0° |
| C16 | C17 | C19 | N20 | 171.7° | 175.0° |
| C17 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | C17 | C19 | H21 | 49.3° | 55.0° |
| C16 | C17 | O18 | H43 | 180.0° | 60.0° |
| C15 | C13 | C14 | H13 | 119.7° | 120.0° |
| C15 | C13 | C14 | H1 | 59.4° | 60.0° |
| C15 | C13 | C14 | H2 | 179.4° | 180.0° |
| C15 | C13 | C14 | H3 | 60.5° | 60.1° |
| C13 | C15 | H4 | H5 | 120.0° | 120.1° |
| C13 | C15 | H4 | H6 | 120.0° | 120.0° |
| C13 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C13 | C12 | H11 | 51.0° | 54.0° |
| C15 | C13 | C12 | H12 | 68.5° | 174.0° |
| C13 | C14 | H1 | H2 | 120.0° | 120.0° |
| C13 | C14 | H1 | H3 | 120.0° | 120.0° |
| C13 | C14 | H2 | H3 | 120.0° | 119.9° |
| C14 | C13 | C15 | H4 | 59.9° | 172.4° |
| C14 | C13 | C15 | H5 | 60.1° | 52.4° |
| C14 | C13 | C15 | H6 | 179.9° | 67.6° |
| C14 | C13 | C12 | H11 | 69.1° | 66.0° |
| C14 | C13 | C12 | H12 | 171.4° | 53.9° |
| C07 | C32 | C19 | H29 | 119.9° | 120.0° |
| C07 | C32 | C19 | H30 | 119.9° | 120.0° |
| C07 | C32 | C19 | C17 | 171.9° | 175.0° |
| C32 | C07 | C06 | C08 | 179.4° | 180.0° |
| C32 | C07 | C06 | C33 | 179.8° | 180.0° |
| C07 | C32 | C19 | N20 | 54.3° | 65.0° |
| C32 | C07 | C08 | C34 | 179.7° | 180.0° |
| C32 | C07 | C06 | H18 | 0.3° | 0.3° |
| C32 | C07 | C08 | H19 | 0.3° | 0.0° |
| C07 | C32 | C19 | H21 | 66.9° | 55.0° |
| C07 | C32 | H29 | H30 | 120.4° | 120.0° |
| C32 | C19 | C17 | O18 | 47.5° | 55.0° |
| C32 | C19 | C17 | N20 | 116.4° | 120.0° |
| C32 | C19 | C17 | H21 | 121.2° | 120.0° |
| C19 | C32 | C07 | C06 | 75.7° | 90.0° |
| C19 | C32 | C07 | C08 | 103.8° | 90.0° |
| C32 | C19 | N20 | H21 | 120.6° | 120.0° |
| C32 | C19 | N20 | C21 | 122.9° | 85.0° |
| C32 | C19 | C17 | H20 | 168.1° | 175.0° |
| C19 | C32 | H29 | H30 | 120.4° | 120.0° |
| C32 | C19 | N20 | H42 | 57.1° | 95.0° |
| O18 | C17 | C19 | H20 | 120.6° | 120.0° |
| O18 | C17 | C19 | N20 | 68.9° | 65.0° |
| O18 | C17 | C16 | H7 | 57.8° | 175.0° |
| O18 | C17 | C16 | H8 | 62.2° | 54.9° |
| O18 | C17 | C19 | H21 | 168.7° | 175.0° |
| C17 | C19 | N20 | H21 | 121.8° | 120.0° |
| C17 | C19 | N20 | C21 | 119.6° | 155.0° |
| C19 | C17 | C16 | H7 | 176.1° | 55.0° |
| C19 | C17 | C16 | H8 | 56.2° | 65.1° |
| C17 | C19 | C32 | H29 | 68.2° | 55.0° |
| C17 | C19 | C32 | H30 | 52.0° | 65.0° |
| C17 | C19 | N20 | H42 | 60.4° | 25.0° |
| C19 | C17 | O18 | H43 | 60.2° | 60.0° |
| C07 | C06 | C33 | H18 | 180.0° | 179.7° |
| C07 | C06 | C33 | C35 | 0.2° | 0.0° |
| C06 | C07 | C08 | C34 | 0.3° | 0.1° |
| C06 | C07 | C08 | H19 | 179.7° | 180.0° |
| C06 | C07 | C32 | H29 | 44.2° | 150.0° |
| C06 | C07 | C32 | H30 | 164.4° | 30.0° |
| C07 | C06 | C33 | H31 | 179.8° | 180.0° |
| C33 | C06 | C07 | C08 | 0.3° | 0.0° |
| C06 | C33 | C35 | H31 | 180.0° | 180.0° |
| C06 | C33 | C35 | C34 | 0.0° | 0.1° |
| C06 | C33 | C35 | F01 | 179.4° | 180.0° |
| C07 | C08 | C34 | H19 | 180.0° | 180.0° |
| C07 | C08 | C34 | C35 | 0.1° | 0.0° |
| C08 | C07 | C06 | H18 | 179.7° | 179.7° |
| C08 | C07 | C32 | H29 | 136.4° | 30.0° |
| C08 | C07 | C32 | H30 | 16.1° | 150.0° |
| C07 | C08 | C34 | H32 | 179.9° | 180.0° |
| C19 | N20 | C21 | H42 | 180.0° | 180.0° |
| C19 | N20 | C21 | O22 | 2.5° | 0.0° |
| C19 | N20 | C21 | O23 | 178.5° | 180.0° |
| N20 | C19 | C17 | H20 | 51.7° | 55.0° |
| N20 | C19 | C32 | H29 | 174.2° | 175.0° |
| N20 | C19 | C32 | H30 | 65.6° | 55.0° |
| C33 | C35 | C34 | C08 | 0.1° | 0.0° |
| C33 | C35 | C34 | F01 | 179.5° | 179.9° |
| C35 | C33 | C06 | H18 | 179.8° | 179.8° |
| C33 | C35 | C34 | H32 | 180.0° | 180.0° |
| C08 | C34 | C35 | H32 | 180.0° | 180.0° |
| C08 | C34 | C35 | F01 | 179.5° | 180.0° |
| C35 | C34 | C08 | H19 | 179.9° | 180.0° |
| C34 | C35 | C33 | H31 | 180.0° | 180.0° |
| F01 | C35 | C33 | H31 | 0.6° | 0.0° |
| F01 | C35 | C34 | H32 | 0.5° | 0.0° |
| N20 | C21 | O22 | O23 | 179.0° | 180.0° |
| N20 | C21 | O23 | C24 | 169.8° | 180.0° |
| C21 | N20 | C19 | H21 | 2.3° | 35.0° |
| O22 | C21 | O23 | C24 | 11.2° | 0.0° |
| O22 | C21 | N20 | H42 | 177.5° | 180.0° |
| C21 | O23 | C24 | C01 | 110.0° | 90.0° |
| C21 | O23 | C24 | C31 | 131.6° | 148.7° |
| C21 | O23 | C24 | H22 | 9.9° | 29.4° |
| O23 | C21 | N20 | H42 | 1.6° | 0.0° |
| O23 | C24 | C01 | C31 | 119.6° | 120.4° |
| O23 | C24 | C01 | H22 | 120.7° | 119.4° |
| O23 | C24 | C31 | H22 | 122.6° | 119.3° |
| O23 | C24 | C31 | C30 | 50.5° | 55.6° |
| O23 | C24 | C01 | C02 | 59.0° | 177.0° |
| O23 | C24 | C31 | C27 | 60.8° | 170.5° |
| O23 | C24 | C01 | H14 | 178.6° | 57.4° |
| O23 | C24 | C01 | H15 | 60.7° | 63.4° |
| O23 | C24 | C31 | H28 | 174.5° | 66.6° |
| C01 | C24 | C31 | H22 | 120.0° | 120.3° |
| C01 | C24 | C31 | C30 | 167.9° | 64.8° |
| C24 | C01 | C02 | H14 | 119.6° | 119.6° |
| C24 | C01 | C02 | H15 | 119.6° | 119.7° |
| C01 | C24 | C31 | C27 | 56.6° | 50.2° |
| C24 | C01 | C02 | O01 | 63.3° | 61.2° |
| C24 | C01 | H14 | H15 | 121.1° | 120.8° |
| C24 | C01 | C02 | H16 | 176.7° | 58.4° |
| C24 | C01 | C02 | H17 | 56.7° | 179.1° |
| C01 | C24 | C31 | H28 | 68.1° | 173.1° |
| C24 | C31 | C30 | C29 | 98.0° | 143.6° |
| C24 | C31 | C30 | C27 | 118.4° | 120.9° |
| C24 | C31 | C30 | H28 | 123.9° | 122.1° |
| C31 | C24 | C01 | C02 | 60.6° | 56.7° |
| C24 | C31 | C27 | O28 | 73.3° | 159.8° |
| C24 | C31 | C27 | H28 | 124.5° | 122.8° |
| C24 | C31 | C27 | O01 | 51.8° | 47.0° |
| C31 | C24 | C01 | H14 | 59.0° | 63.0° |
| C31 | C24 | C01 | H15 | 179.8° | 176.3° |
| C24 | C31 | C27 | H23 | 171.4° | 79.4° |
| C24 | C31 | C30 | H26 | 142.8° | 97.9° |
| C24 | C31 | C30 | H27 | 21.2° | 25.1° |
| C29 | C30 | C31 | H26 | 119.2° | 118.5° |
| C29 | C30 | C31 | H27 | 119.2° | 118.5° |
| C30 | C29 | O28 | H24 | 119.1° | 119.4° |
| C30 | C29 | O28 | H25 | 119.1° | 119.6° |
| C30 | C29 | O28 | C27 | 39.0° | 27.5° |
| C29 | C30 | C31 | C27 | 20.4° | 22.7° |
| C30 | C29 | H24 | H25 | 122.5° | 121.3° |
| C29 | C30 | H26 | H27 | 122.4° | 122.9° |
| C29 | C30 | C31 | H28 | 138.0° | 94.2° |
| C31 | C30 | C29 | O28 | 10.4° | 1.7° |
| C30 | C31 | C27 | O28 | 44.7° | 39.4° |
| C30 | C31 | C27 | H28 | 117.4° | 116.8° |
| C30 | C31 | C27 | O01 | 169.9° | 73.4° |
| C30 | C31 | C24 | H22 | 72.1° | 174.9° |
| C30 | C31 | C27 | H23 | 70.5° | 160.2° |
| C31 | C30 | C29 | H24 | 129.6° | 117.7° |
| C31 | C30 | C29 | H25 | 108.7° | 121.1° |
| C31 | C30 | H26 | H27 | 122.4° | 123.0° |
| C29 | O28 | C27 | C31 | 53.4° | 41.9° |
| C29 | O28 | C27 | O01 | 173.9° | 74.1° |
| C29 | O28 | C27 | H23 | 61.2° | 163.0° |
| O28 | C29 | H24 | H25 | 122.6° | 121.0° |
| O28 | C29 | C30 | H26 | 129.6° | 116.9° |
| O28 | C29 | C30 | H27 | 108.7° | 120.2° |
| C01 | C02 | O01 | H16 | 120.0° | 119.7° |
| C01 | C02 | O01 | H17 | 120.0° | 119.7° |
| C01 | C02 | O01 | C27 | 61.2° | 62.9° |
| C02 | C01 | H14 | H15 | 121.1° | 120.6° |
| C01 | C02 | H16 | H17 | 120.0° | 120.5° |
| C02 | C01 | C24 | H22 | 179.7° | 63.6° |
| O28 | C27 | C31 | O01 | 125.2° | 112.8° |
| O28 | C27 | C31 | H23 | 115.3° | 120.8° |
| O28 | C27 | O01 | C02 | 60.8° | 165.2° |
| O28 | C27 | O01 | H23 | 125.1° | 123.0° |
| C27 | O28 | C29 | H24 | 158.1° | 91.9° |
| C27 | O28 | C29 | H25 | 80.1° | 147.1° |
| O28 | C27 | C31 | H28 | 162.1° | 77.4° |
| C31 | C27 | O01 | C02 | 54.9° | 54.9° |
| C31 | C27 | O01 | H23 | 119.2° | 126.7° |
| C27 | C31 | C24 | H22 | 176.6° | 70.1° |
| C27 | C31 | C30 | H26 | 98.8° | 141.2° |
| C27 | C31 | C30 | H27 | 139.6° | 95.8° |
| O01 | C02 | C01 | H14 | 56.4° | 58.4° |
| O01 | C02 | C01 | H15 | 177.1° | 179.1° |
| O01 | C02 | H16 | H17 | 120.0° | 120.5° |
| C02 | O01 | C27 | H23 | 174.1° | 71.8° |
| C27 | O01 | C02 | H16 | 178.8° | 56.8° |
| C27 | O01 | C02 | H17 | 58.8° | 177.4° |
| O01 | C27 | C31 | H28 | 72.7° | 169.8° |
| H1 | C14 | H2 | H3 | 119.9° | 120.1° |
| H1 | C14 | C13 | H13 | 60.3° | 60.0° |
| H2 | C14 | C13 | H13 | 59.7° | 60.0° |
| H3 | C14 | C13 | H13 | 179.7° | 180.0° |
| H4 | C15 | H5 | H6 | 120.0° | 119.9° |
| H4 | C15 | C13 | H13 | 60.0° | 52.5° |
| H5 | C15 | C13 | H13 | 180.0° | 67.5° |
| H6 | C15 | C13 | H13 | 60.0° | 172.4° |
| H7 | C16 | C17 | H20 | 63.8° | 65.0° |
| H8 | C16 | C17 | H20 | 176.2° | 175.0° |
| H9 | C3 | C4 | H33 | 0.2° | 0.0° |
| H11 | C12 | C13 | H13 | 171.1° | 174.0° |
| H12 | C12 | C13 | H13 | 51.6° | 66.1° |
| H14 | C01 | C02 | H16 | 63.6° | 178.1° |
| H14 | C01 | C02 | H17 | 176.4° | 61.3° |
| H14 | C01 | C24 | H22 | 60.7° | 176.7° |
| H15 | C01 | C02 | H16 | 57.1° | 61.2° |
| H15 | C01 | C02 | H17 | 62.9° | 59.4° |
| H15 | C01 | C24 | H22 | 60.0° | 56.0° |
| H18 | C06 | C33 | H31 | 0.2° | 0.3° |
| H19 | C08 | C34 | H32 | 0.1° | 0.0° |
| H20 | C17 | C19 | H21 | 70.7° | 65.0° |
| H20 | C17 | O18 | H43 | 59.4° | 180.0° |
| H21 | C19 | C32 | H29 | 53.0° | 65.0° |
| H21 | C19 | C32 | H30 | 173.2° | 175.0° |
| H21 | C19 | N20 | H42 | 177.8° | 145.0° |
| H22 | C24 | C31 | H28 | 51.9° | 52.8° |
| H23 | C27 | C31 | H28 | 46.9° | 43.4° |
| H24 | C29 | C30 | H26 | 111.2° | 123.7° |
| H24 | C29 | C30 | H27 | 10.4° | 0.8° |
| H25 | C29 | C30 | H26 | 10.5° | 2.6° |
| H25 | C29 | C30 | H27 | 132.1° | 120.3° |
| H26 | C30 | C31 | H28 | 18.9° | 24.3° |
| H27 | C30 | C31 | H28 | 102.8° | 147.3° |
| H34 | C41 | C50 | H35 | 60.3° | 60.0° |
| H34 | C41 | C50 | H36 | 179.7° | 60.0° |
| H34 | C41 | C50 | H37 | 59.7° | 180.0° |
| H34 | C41 | C60 | H38 | 60.3° | 60.0° |
| H34 | C41 | C60 | H39 | 59.7° | 60.0° |
| H34 | C41 | C60 | H40 | 179.7° | 180.0° |
| H34 | C41 | N2 | H41 | 147.2° | 145.0° |
| H35 | C50 | H36 | H37 | 120.0° | 120.0° |
| H38 | C60 | H39 | H40 | 120.0° | 120.0° |
