XQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C54 | C53 | doub | 1.31Å | 1.31Å | |
| C52 | C53 | sing | 1.55Å | 1.52Å | |
| C52 | N51 | sing | 1.48Å | 1.48Å | |
| N57 | C4 | sing | 1.39Å | 1.39Å | |
| C53 | C55 | sing | 1.53Å | 1.54Å | |
| C50 | N51 | sing | 1.48Å | 1.48Å | |
| C50 | C49 | sing | 1.55Å | 1.55Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.31Å | Aromatic |
| N51 | C47 | sing | 1.48Å | 1.48Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| F18 | C17 | sing | 1.35Å | 1.35Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C49 | C48 | sing | 1.55Å | 1.55Å | |
| C55 | C47 | sing | 1.54Å | 1.55Å | |
| C47 | C48 | sing | 1.54Å | 1.54Å | |
| C47 | C46 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| F9 | C8 | sing | 1.40Å | 1.39Å | |
| C6 | C12 | sing | 1.48Å | 1.48Å | |
| O45 | C46 | sing | 1.43Å | 1.42Å | |
| O45 | C20 | sing | 1.35Å | 1.34Å | |
| C17 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.31Å | Aromatic |
| N19 | C16 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | F10 | sing | 1.40Å | 1.40Å | |
| C8 | F11 | sing | 1.40Å | 1.39Å | |
| C20 | N21 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.42Å | 1.41Å | Aromatic |
| N21 | C22 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | CL56 | sing | 1.74Å | 1.74Å | |
| C15 | C22 | sing | 1.42Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | N23 | sing | 1.38Å | 1.38Å | |
| N23 | C24 | sing | 1.47Å | 1.47Å | |
| N23 | C28 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | N26 | sing | 1.47Å | 1.47Å | |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | N26 | sing | 1.47Å | 1.45Å | |
| N26 | C31 | sing | 1.35Å | 1.36Å | |
| C31 | C33 | sing | 1.46Å | 1.47Å | |
| C31 | O32 | doub | 1.22Å | 1.23Å | |
| C33 | C34 | doub | 1.35Å | 1.35Å | |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C35 | sing | 1.40Å | 1.41Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.47Å | 1.48Å | |
| C35 | C40 | doub | 1.40Å | 1.39Å | Aromatic |
| C38 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C40 | C39 | sing | 1.37Å | 1.37Å | Aromatic |
| C40 | C41 | sing | 1.51Å | 1.50Å | |
| C39 | C44 | sing | 1.51Å | 1.50Å | |
| C41 | N42 | sing | 1.47Å | 1.47Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | N42 | sing | 1.46Å | 1.48Å | |
| C14 | H62 | sing | 1.08Å | 1.08Å | |
| C3 | H61 | sing | 1.08Å | 1.08Å | |
| C1 | H59 | sing | 1.09Å | 1.10Å | |
| C1 | H58 | sing | 1.09Å | 1.10Å | |
| C1 | H60 | sing | 1.09Å | 1.10Å | |
| C24 | H64 | sing | 1.09Å | 1.10Å | |
| C24 | H63 | sing | 1.09Å | 1.10Å | |
| C25 | H66 | sing | 1.09Å | 1.10Å | |
| C25 | H65 | sing | 1.09Å | 1.10Å | |
| C27 | H67 | sing | 1.09Å | 1.10Å | |
| C27 | H68 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H71 | sing | 1.09Å | 1.10Å | |
| C30 | H69 | sing | 1.09Å | 1.10Å | |
| C30 | H70 | sing | 1.09Å | 1.10Å | |
| C33 | H72 | sing | 1.08Å | 1.08Å | |
| C34 | H73 | sing | 1.08Å | 1.08Å | |
| C36 | H74 | sing | 1.08Å | 1.08Å | |
| C37 | H75 | sing | 1.08Å | 1.08Å | |
| C38 | H76 | sing | 1.08Å | 1.08Å | |
| C41 | H78 | sing | 1.09Å | 1.10Å | |
| C41 | H77 | sing | 1.09Å | 1.10Å | |
| C43 | H80 | sing | 1.09Å | 1.10Å | |
| C43 | H81 | sing | 1.09Å | 1.10Å | |
| C44 | H83 | sing | 1.09Å | 1.10Å | |
| C44 | H82 | sing | 1.09Å | 1.10Å | |
| C46 | H84 | sing | 1.09Å | 1.10Å | |
| C46 | H85 | sing | 1.09Å | 1.10Å | |
| C48 | H86 | sing | 1.09Å | 1.10Å | |
| C48 | H87 | sing | 1.09Å | 1.10Å | |
| C49 | H88 | sing | 1.09Å | 1.10Å | |
| C49 | H89 | sing | 1.09Å | 1.10Å | |
| C50 | H90 | sing | 1.09Å | 1.10Å | |
| C50 | H91 | sing | 1.09Å | 1.10Å | |
| C52 | H92 | sing | 1.09Å | 1.10Å | |
| C52 | H93 | sing | 1.09Å | 1.10Å | |
| C54 | H94 | sing | 1.08Å | 1.08Å | |
| C54 | H95 | sing | 1.08Å | 1.08Å | |
| C55 | H96 | sing | 1.09Å | 1.10Å | |
| C55 | H97 | sing | 1.09Å | 1.10Å | |
| N42 | H79 | sing | 1.01Å | 1.00Å | |
| N57 | H98 | sing | 0.97Å | 1.00Å | |
| N57 | H99 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C54 | C53 | C52 | 128.3° | 128.9° |
| C54 | C53 | C55 | 129.6° | 128.9° |
| C53 | C54 | H94 | 120.0° | 120.0° |
| C53 | C54 | H95 | 120.0° | 120.0° |
| C53 | C52 | N51 | 105.6° | 104.8° |
| C52 | C53 | C55 | 102.2° | 102.2° |
| C53 | C52 | H92 | 110.4° | 110.3° |
| C53 | C52 | H93 | 110.5° | 110.3° |
| C52 | N51 | C50 | 111.6° | 109.7° |
| C52 | N51 | C47 | 107.9° | 107.8° |
| N51 | C52 | H92 | 110.4° | 111.0° |
| N51 | C52 | H93 | 110.4° | 110.0° |
| N57 | C4 | C3 | 121.6° | 119.6° |
| N57 | C4 | N5 | 119.8° | 119.6° |
| C4 | N57 | H98 | 109.5° | 120.0° |
| C4 | N57 | H99 | 109.5° | 120.0° |
| C53 | C55 | C47 | 104.4° | 103.2° |
| C53 | C55 | H96 | 110.7° | 110.7° |
| C53 | C55 | H97 | 110.7° | 110.7° |
| N51 | C50 | C49 | 102.8° | 104.7° |
| C50 | N51 | C47 | 107.3° | 108.3° |
| N51 | C50 | H90 | 111.1° | 110.4° |
| N51 | C50 | H91 | 111.1° | 110.4° |
| C50 | C49 | C48 | 100.9° | 101.7° |
| C50 | C49 | H88 | 111.6° | 111.0° |
| C50 | C49 | H89 | 111.5° | 111.0° |
| C49 | C50 | H90 | 111.1° | 110.4° |
| C49 | C50 | H91 | 111.1° | 110.4° |
| C4 | C3 | C2 | 119.3° | 119.3° |
| C3 | C4 | N5 | 118.6° | 120.7° |
| C4 | C3 | H61 | 120.3° | 120.3° |
| C3 | C2 | C1 | 117.9° | 120.7° |
| C3 | C2 | C7 | 120.0° | 118.6° |
| C2 | C3 | H61 | 120.3° | 120.4° |
| C4 | N5 | C6 | 124.7° | 121.5° |
| N51 | C47 | C55 | 106.4° | 107.5° |
| N51 | C47 | C48 | 107.6° | 107.2° |
| N51 | C47 | C46 | 109.2° | 111.0° |
| C1 | C2 | C7 | 122.1° | 120.7° |
| C2 | C1 | H59 | 109.5° | 109.5° |
| C2 | C1 | H58 | 109.4° | 109.4° |
| C2 | C1 | H60 | 109.4° | 109.4° |
| F18 | C17 | C12 | 121.4° | 120.3° |
| F18 | C17 | C16 | 119.3° | 120.3° |
| C2 | C7 | C6 | 117.7° | 119.2° |
| C2 | C7 | C8 | 121.9° | 120.4° |
| N5 | C6 | C7 | 119.6° | 120.6° |
| N5 | C6 | C12 | 107.5° | 119.7° |
| C49 | C48 | C47 | 101.6° | 103.2° |
| C49 | C48 | H86 | 111.4° | 110.6° |
| C49 | C48 | H87 | 111.4° | 110.8° |
| C48 | C49 | H88 | 111.6° | 111.0° |
| C48 | C49 | H89 | 111.6° | 111.0° |
| C55 | C47 | C48 | 112.2° | 109.0° |
| C55 | C47 | C46 | 112.5° | 110.9° |
| C47 | C55 | H96 | 110.7° | 110.7° |
| C47 | C55 | H97 | 110.7° | 110.7° |
| C48 | C47 | C46 | 108.7° | 111.0° |
| C47 | C48 | H86 | 111.4° | 110.7° |
| C47 | C48 | H87 | 111.4° | 110.7° |
| C47 | C46 | O45 | 106.7° | 109.5° |
| C47 | C46 | H84 | 110.2° | 109.5° |
| C47 | C46 | H85 | 110.2° | 109.4° |
| C6 | C7 | C8 | 120.4° | 120.4° |
| C7 | C6 | C12 | 132.8° | 119.7° |
| C7 | C8 | F9 | 108.6° | 109.4° |
| C7 | C8 | F10 | 111.0° | 109.5° |
| C7 | C8 | F11 | 109.8° | 109.5° |
| F9 | C8 | F10 | 110.9° | 109.5° |
| F9 | C8 | F11 | 109.9° | 109.4° |
| C6 | C12 | C17 | 116.6° | 119.7° |
| C6 | C12 | C13 | 122.4° | 119.7° |
| C46 | O45 | C20 | 118.2° | 117.0° |
| O45 | C46 | H84 | 110.2° | 109.5° |
| O45 | C46 | H85 | 110.2° | 109.5° |
| O45 | C20 | N19 | 115.6° | 118.6° |
| O45 | C20 | N21 | 121.0° | 118.6° |
| C12 | C17 | C16 | 119.3° | 119.4° |
| C17 | C12 | C13 | 120.7° | 120.5° |
| C17 | C16 | N19 | 119.5° | 121.8° |
| C17 | C16 | C15 | 120.7° | 119.4° |
| C20 | N19 | C16 | 120.0° | 120.4° |
| N19 | C20 | N21 | 123.4° | 122.7° |
| N19 | C16 | C15 | 119.8° | 118.8° |
| F10 | C8 | F11 | 106.7° | 109.5° |
| C20 | N21 | C22 | 121.3° | 121.5° |
| C12 | C13 | C14 | 120.1° | 120.8° |
| C12 | C13 | CL56 | 119.5° | 119.6° |
| C16 | C15 | C22 | 117.7° | 118.2° |
| C16 | C15 | C14 | 118.3° | 120.0° |
| N21 | C22 | C15 | 117.8° | 118.3° |
| N21 | C22 | N23 | 121.1° | 120.8° |
| C14 | C13 | CL56 | 120.4° | 119.6° |
| C13 | C14 | C15 | 120.9° | 119.9° |
| C13 | C14 | H62 | 119.5° | 120.0° |
| C22 | C15 | C14 | 124.0° | 121.8° |
| C15 | C22 | N23 | 121.0° | 120.9° |
| C15 | C14 | H62 | 119.5° | 120.1° |
| C22 | N23 | C24 | 117.6° | 111.0° |
| C22 | N23 | C28 | 120.0° | 111.0° |
| C24 | N23 | C28 | 117.5° | 111.3° |
| N23 | C24 | C25 | 111.1° | 109.3° |
| N23 | C24 | H64 | 109.1° | 109.4° |
| N23 | C24 | H63 | 109.0° | 109.5° |
| N23 | C28 | C30 | 105.5° | 109.5° |
| N23 | C28 | C27 | 111.1° | 109.4° |
| N23 | C28 | H29 | 110.3° | 109.5° |
| C24 | C25 | N26 | 110.0° | 108.5° |
| C25 | C24 | H64 | 109.1° | 109.5° |
| C25 | C24 | H63 | 109.1° | 109.5° |
| C24 | C25 | H66 | 109.3° | 109.6° |
| C24 | C25 | H65 | 109.3° | 109.6° |
| C25 | N26 | C27 | 116.3° | 118.2° |
| C25 | N26 | C31 | 123.2° | 120.9° |
| N26 | C25 | H66 | 109.3° | 109.6° |
| N26 | C25 | H65 | 109.3° | 109.6° |
| C30 | C28 | C27 | 110.9° | 109.5° |
| C30 | C28 | H29 | 109.4° | 109.5° |
| C28 | C30 | H71 | 109.5° | 109.5° |
| C28 | C30 | H69 | 109.5° | 109.5° |
| C28 | C30 | H70 | 109.5° | 109.5° |
| C28 | C27 | N26 | 106.9° | 108.6° |
| C28 | C27 | H67 | 110.1° | 109.7° |
| C28 | C27 | H68 | 110.1° | 109.8° |
| C27 | C28 | H29 | 109.6° | 109.5° |
| C27 | N26 | C31 | 120.4° | 120.9° |
| N26 | C27 | H67 | 110.1° | 109.6° |
| N26 | C27 | H68 | 110.1° | 109.6° |
| N26 | C31 | C33 | 120.9° | 120.0° |
| N26 | C31 | O32 | 119.9° | 120.0° |
| C33 | C31 | O32 | 118.9° | 120.0° |
| C31 | C33 | C34 | 122.5° | 120.0° |
| C31 | C33 | H72 | 118.7° | 120.0° |
| C33 | C34 | C35 | 119.5° | 120.0° |
| C34 | C33 | H72 | 118.7° | 120.0° |
| C33 | C34 | H73 | 120.2° | 120.0° |
| C37 | C36 | C35 | 120.1° | 119.7° |
| C36 | C37 | C38 | 119.8° | 120.0° |
| C37 | C36 | H74 | 119.9° | 120.1° |
| C36 | C37 | H75 | 120.1° | 120.0° |
| C36 | C35 | C34 | 118.1° | 120.0° |
| C36 | C35 | C40 | 119.3° | 120.0° |
| C35 | C36 | H74 | 119.9° | 120.2° |
| C37 | C38 | C39 | 120.0° | 120.7° |
| C38 | C37 | H75 | 120.1° | 120.0° |
| C37 | C38 | H76 | 120.0° | 119.7° |
| C34 | C35 | C40 | 122.5° | 120.0° |
| C35 | C34 | H73 | 120.2° | 120.0° |
| C35 | C40 | C39 | 120.0° | 119.6° |
| C35 | C40 | C41 | 118.3° | 118.4° |
| C38 | C39 | C40 | 120.7° | 119.9° |
| C38 | C39 | C44 | 117.0° | 118.4° |
| C39 | C38 | H76 | 120.0° | 119.6° |
| C39 | C40 | C41 | 121.7° | 121.9° |
| C40 | C39 | C44 | 122.3° | 121.7° |
| C40 | C41 | N42 | 109.3° | 110.5° |
| C40 | C41 | H78 | 109.5° | 109.3° |
| C40 | C41 | H77 | 109.5° | 109.3° |
| C39 | C44 | C43 | 112.3° | 109.9° |
| C39 | C44 | H83 | 108.8° | 109.4° |
| C39 | C44 | H82 | 108.8° | 109.4° |
| C41 | N42 | C43 | 110.4° | 110.7° |
| N42 | C41 | H78 | 109.5° | 109.3° |
| N42 | C41 | H77 | 109.5° | 109.2° |
| C41 | N42 | H79 | 109.2° | 111.0° |
| C44 | C43 | N42 | 111.6° | 108.9° |
| C44 | C43 | H80 | 108.9° | 109.8° |
| C44 | C43 | H81 | 109.0° | 109.1° |
| C43 | C44 | H83 | 108.8° | 109.4° |
| C43 | C44 | H82 | 108.7° | 109.4° |
| N42 | C43 | H80 | 109.0° | 109.7° |
| N42 | C43 | H81 | 108.9° | 109.7° |
| C43 | N42 | H79 | 109.2° | 111.1° |
| H59 | C1 | H58 | 109.5° | 109.5° |
| H59 | C1 | H60 | 109.5° | 109.5° |
| H58 | C1 | H60 | 109.5° | 109.5° |
| H64 | C24 | H63 | 109.5° | 109.5° |
| H66 | C25 | H65 | 109.5° | 109.8° |
| H67 | C27 | H68 | 109.5° | 109.6° |
| H71 | C30 | H69 | 109.4° | 109.5° |
| H71 | C30 | H70 | 109.5° | 109.5° |
| H69 | C30 | H70 | 109.5° | 109.5° |
| H78 | C41 | H77 | 109.5° | 109.3° |
| H80 | C43 | H81 | 109.4° | 109.6° |
| H83 | C44 | H82 | 109.4° | 109.3° |
| H84 | C46 | H85 | 109.5° | 109.5° |
| H86 | C48 | H87 | 109.5° | 110.6° |
| H88 | C49 | H89 | 109.5° | 110.9° |
| H90 | C50 | H91 | 109.5° | 110.5° |
| H92 | C52 | H93 | 109.5° | 110.4° |
| H94 | C54 | H95 | 120.0° | 120.0° |
| H96 | C55 | H97 | 109.5° | 110.7° |
| H98 | N57 | H99 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C54 | C53 | C52 | C55 | 179.7° | 179.4° |
| C54 | C53 | C52 | N51 | 143.3° | 142.4° |
| C54 | C53 | C55 | C47 | 147.8° | 143.9° |
| C54 | C53 | C52 | H92 | 97.3° | 22.9° |
| C54 | C53 | C52 | H93 | 23.9° | 99.3° |
| C53 | C54 | H94 | H95 | 180.0° | 180.0° |
| C54 | C53 | C55 | H96 | 28.6° | 25.5° |
| C54 | C53 | C55 | H97 | 93.0° | 97.7° |
| C53 | C52 | N51 | H92 | 119.4° | 119.0° |
| C53 | C52 | N51 | H93 | 119.4° | 118.5° |
| C53 | C52 | N51 | C50 | 90.3° | 141.5° |
| C53 | C52 | N51 | C47 | 27.3° | 23.7° |
| C52 | C53 | C55 | C47 | 32.5° | 35.5° |
| C53 | C52 | H92 | H93 | 121.8° | 122.1° |
| C52 | C53 | C54 | H94 | 179.7° | 0.0° |
| C52 | C53 | C54 | H95 | 0.3° | 180.0° |
| C52 | C53 | C55 | H96 | 151.6° | 154.0° |
| C52 | C53 | C55 | H97 | 86.7° | 82.9° |
| N51 | C52 | C53 | C55 | 37.0° | 37.1° |
| C52 | N51 | C50 | C47 | 118.0° | 117.4° |
| C52 | N51 | C50 | C49 | 149.3° | 92.0° |
| C52 | N51 | C47 | C55 | 6.2° | 1.1° |
| C52 | N51 | C47 | C48 | 126.6° | 116.1° |
| C52 | N51 | C47 | C46 | 115.5° | 122.5° |
| C52 | N51 | C50 | H90 | 91.8° | 26.8° |
| C52 | N51 | C50 | H91 | 30.4° | 149.2° |
| N51 | C52 | H92 | H93 | 121.8° | 122.2° |
| N57 | C4 | C3 | N5 | 179.9° | 179.8° |
| N57 | C4 | C3 | C2 | 179.7° | 179.8° |
| N57 | C4 | N5 | C6 | 179.5° | 179.7° |
| N57 | C4 | C3 | H61 | 0.3° | 0.3° |
| C4 | N57 | H98 | H99 | 120.0° | 180.0° |
| C53 | C55 | C47 | N51 | 16.9° | 22.3° |
| C53 | C55 | C47 | H96 | 119.2° | 118.4° |
| C53 | C55 | C47 | H97 | 119.2° | 118.4° |
| C53 | C55 | C47 | C48 | 100.6° | 138.2° |
| C53 | C55 | C47 | C46 | 136.4° | 99.3° |
| C55 | C53 | C52 | H92 | 82.4° | 156.6° |
| C55 | C53 | C52 | H93 | 156.3° | 81.3° |
| C55 | C53 | C54 | H94 | 0.0° | 179.3° |
| C55 | C53 | C54 | H95 | 180.0° | 0.7° |
| C53 | C55 | H96 | H97 | 122.4° | 123.1° |
| N51 | C50 | C49 | H90 | 118.9° | 118.8° |
| N51 | C50 | C49 | H91 | 118.9° | 118.7° |
| N51 | C50 | C49 | C48 | 43.9° | 37.7° |
| C50 | N51 | C47 | C55 | 114.2° | 119.7° |
| C50 | N51 | C47 | C48 | 6.3° | 2.6° |
| C50 | N51 | C47 | C46 | 124.2° | 118.8° |
| N51 | C50 | C49 | H88 | 74.7° | 80.4° |
| N51 | C50 | C49 | H89 | 162.5° | 155.8° |
| N51 | C50 | H90 | H91 | 123.1° | 122.3° |
| C50 | N51 | C52 | H92 | 150.3° | 99.5° |
| C50 | N51 | C52 | H93 | 29.1° | 22.9° |
| C49 | C50 | N51 | C47 | 31.4° | 25.5° |
| C50 | C49 | C48 | H88 | 118.6° | 118.1° |
| C50 | C49 | C48 | H89 | 118.6° | 118.1° |
| C50 | C49 | C48 | C47 | 39.1° | 35.4° |
| C50 | C49 | C48 | H86 | 157.8° | 153.8° |
| C50 | C49 | C48 | H87 | 79.6° | 83.1° |
| C50 | C49 | H88 | H89 | 124.0° | 123.9° |
| C49 | C50 | H90 | H91 | 123.1° | 122.4° |
| C4 | C3 | C2 | H61 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.9° | 179.9° |
| C4 | C3 | C2 | C7 | 0.5° | 0.0° |
| C3 | C4 | N5 | C6 | 0.6° | 0.0° |
| C3 | C4 | N57 | H98 | 179.9° | 179.8° |
| C3 | C4 | N57 | H99 | 60.2° | 0.2° |
| C2 | C3 | C4 | N5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C7 | 179.6° | 179.9° |
| C3 | C2 | C7 | C6 | 0.1° | 0.1° |
| C3 | C2 | C7 | C8 | 179.8° | 180.0° |
| C3 | C2 | C1 | H59 | 89.8° | 90.0° |
| C3 | C2 | C1 | H58 | 150.1° | 150.0° |
| C3 | C2 | C1 | H60 | 30.2° | 30.1° |
| C4 | N5 | C6 | C7 | 1.0° | 0.0° |
| C4 | N5 | C6 | C12 | 178.9° | 180.0° |
| N5 | C4 | C3 | H61 | 179.9° | 179.9° |
| N5 | C4 | N57 | H98 | 0.0° | 0.0° |
| N5 | C4 | N57 | H99 | 120.0° | 180.0° |
| N51 | C47 | C48 | C49 | 21.2° | 21.1° |
| N51 | C47 | C55 | C48 | 117.5° | 116.0° |
| N51 | C47 | C55 | C46 | 119.5° | 121.6° |
| N51 | C47 | C48 | C46 | 118.2° | 121.4° |
| N51 | C47 | C46 | O45 | 60.2° | 179.8° |
| N51 | C47 | C46 | H84 | 59.4° | 59.8° |
| N51 | C47 | C46 | H85 | 179.7° | 60.2° |
| N51 | C47 | C48 | H86 | 140.0° | 139.5° |
| N51 | C47 | C48 | H87 | 97.5° | 97.5° |
| C47 | N51 | C50 | H90 | 150.3° | 144.3° |
| C47 | N51 | C50 | H91 | 87.5° | 93.3° |
| C47 | N51 | C52 | H92 | 92.1° | 142.7° |
| C47 | N51 | C52 | H93 | 146.7° | 94.8° |
| N51 | C47 | C55 | H96 | 136.0° | 140.7° |
| N51 | C47 | C55 | H97 | 102.3° | 96.1° |
| C1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C1 | C2 | C7 | C8 | 0.2° | 0.1° |
| C1 | C2 | C3 | H61 | 0.1° | 0.1° |
| C2 | C1 | H59 | H58 | 120.0° | 119.9° |
| C2 | C1 | H59 | H60 | 120.0° | 120.0° |
| C2 | C1 | H58 | H60 | 120.0° | 119.9° |
| F18 | C17 | C12 | C6 | 4.8° | 0.0° |
| F18 | C17 | C12 | C16 | 179.7° | 179.7° |
| F18 | C17 | C16 | N19 | 0.7° | 0.0° |
| F18 | C17 | C12 | C13 | 178.2° | 180.0° |
| F18 | C17 | C16 | C15 | 179.7° | 180.0° |
| C2 | C7 | C6 | N5 | 0.7° | 0.0° |
| C2 | C7 | C6 | C8 | 179.9° | 179.9° |
| C2 | C7 | C8 | F9 | 76.4° | 153.7° |
| C2 | C7 | C6 | C12 | 177.8° | 180.0° |
| C2 | C7 | C8 | F10 | 45.7° | 86.3° |
| C2 | C7 | C8 | F11 | 163.4° | 33.8° |
| C7 | C2 | C3 | H61 | 179.5° | 180.0° |
| C7 | C2 | C1 | H59 | 89.8° | 89.9° |
| C7 | C2 | C1 | H58 | 30.2° | 30.1° |
| C7 | C2 | C1 | H60 | 150.2° | 150.0° |
| N5 | C6 | C7 | C12 | 177.2° | 180.0° |
| N5 | C6 | C7 | C8 | 179.5° | 180.0° |
| N5 | C6 | C12 | C17 | 86.2° | 107.9° |
| N5 | C6 | C12 | C13 | 87.0° | 72.1° |
| C49 | C48 | C47 | C55 | 137.9° | 95.0° |
| C49 | C48 | C47 | H86 | 118.7° | 118.4° |
| C49 | C48 | C47 | H87 | 118.7° | 118.6° |
| C49 | C48 | C47 | C46 | 97.0° | 142.5° |
| C49 | C48 | H86 | H87 | 123.7° | 123.2° |
| C48 | C49 | H88 | H89 | 124.0° | 123.9° |
| C48 | C49 | C50 | H90 | 162.8° | 156.5° |
| C48 | C49 | C50 | H91 | 75.0° | 81.0° |
| C55 | C47 | C48 | C46 | 125.1° | 122.5° |
| C55 | C47 | C46 | O45 | 57.7° | 60.4° |
| C55 | C47 | C46 | H84 | 177.3° | 59.7° |
| C55 | C47 | C46 | H85 | 61.9° | 179.6° |
| C55 | C47 | C48 | H86 | 103.3° | 23.4° |
| C55 | C47 | C48 | H87 | 19.2° | 146.4° |
| C47 | C55 | H96 | H97 | 122.4° | 123.1° |
| C48 | C47 | C46 | O45 | 177.4° | 61.0° |
| C48 | C47 | C46 | H84 | 57.8° | 179.0° |
| C48 | C47 | C46 | H85 | 63.1° | 59.0° |
| C47 | C48 | H86 | H87 | 123.6° | 123.0° |
| C47 | C48 | C49 | H88 | 79.6° | 82.7° |
| C47 | C48 | C49 | H89 | 157.6° | 153.5° |
| C48 | C47 | C55 | H96 | 18.6° | 103.4° |
| C48 | C47 | C55 | H97 | 140.2° | 19.8° |
| C47 | C46 | O45 | H84 | 119.5° | 120.1° |
| C47 | C46 | O45 | H85 | 119.5° | 120.0° |
| C47 | C46 | O45 | C20 | 176.1° | 180.0° |
| C47 | C46 | H84 | H85 | 121.3° | 120.0° |
| C46 | C47 | C48 | H86 | 21.8° | 99.1° |
| C46 | C47 | C48 | H87 | 144.3° | 23.9° |
| C46 | C47 | C55 | H96 | 104.4° | 19.1° |
| C46 | C47 | C55 | H97 | 17.2° | 142.3° |
| C6 | C7 | C8 | F9 | 103.7° | 26.4° |
| C7 | C6 | C12 | C17 | 91.2° | 72.2° |
| C6 | C7 | C8 | F10 | 134.1° | 93.6° |
| C6 | C7 | C8 | F11 | 16.4° | 146.3° |
| C7 | C6 | C12 | C13 | 95.6° | 107.9° |
| C7 | C8 | F9 | F10 | 122.2° | 120.0° |
| C7 | C8 | F9 | F11 | 120.1° | 119.9° |
| C8 | C7 | C6 | C12 | 2.3° | 0.1° |
| C7 | C8 | F10 | F11 | 119.6° | 120.0° |
| F9 | C8 | F10 | F11 | 119.7° | 120.0° |
| C6 | C12 | C17 | C13 | 173.4° | 180.0° |
| C6 | C12 | C17 | C16 | 174.8° | 179.8° |
| C6 | C12 | C13 | C14 | 175.5° | 179.9° |
| C6 | C12 | C13 | CL56 | 6.8° | 0.0° |
| C46 | O45 | C20 | N19 | 179.6° | 0.1° |
| C46 | O45 | C20 | N21 | 0.3° | 180.0° |
| O45 | C46 | H84 | H85 | 121.3° | 120.0° |
| O45 | C20 | N19 | N21 | 179.8° | 179.9° |
| O45 | C20 | N19 | C16 | 179.6° | 180.0° |
| O45 | C20 | N21 | C22 | 178.3° | 180.0° |
| C20 | O45 | C46 | H84 | 64.4° | 60.0° |
| C20 | O45 | C46 | H85 | 56.5° | 60.0° |
| C12 | C17 | C16 | N19 | 179.6° | 179.7° |
| C12 | C17 | C16 | C15 | 0.0° | 0.2° |
| C17 | C12 | C13 | C14 | 2.6° | 0.0° |
| C17 | C12 | C13 | CL56 | 179.8° | 180.0° |
| C17 | C16 | N19 | C20 | 179.0° | 179.9° |
| C17 | C16 | N19 | C15 | 179.6° | 180.0° |
| C16 | C17 | C12 | C13 | 1.5° | 0.3° |
| C17 | C16 | C15 | C22 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C20 | N19 | C16 | C15 | 1.4° | 0.1° |
| N19 | C20 | N21 | C22 | 1.5° | 0.0° |
| C16 | N19 | C20 | N21 | 0.5° | 0.1° |
| N19 | C16 | C15 | C22 | 0.3° | 0.1° |
| N19 | C16 | C15 | C14 | 179.9° | 180.0° |
| C20 | N21 | C22 | C15 | 2.5° | 0.0° |
| C20 | N21 | C22 | N23 | 179.0° | 180.0° |
| C12 | C13 | C14 | CL56 | 177.6° | 179.9° |
| C12 | C13 | C14 | C15 | 2.1° | 0.4° |
| C12 | C13 | C14 | H62 | 177.9° | 180.0° |
| C16 | C15 | C22 | N21 | 1.7° | 0.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.4° |
| C16 | C15 | C22 | C14 | 179.7° | 179.9° |
| C16 | C15 | C22 | N23 | 178.1° | 179.9° |
| C16 | C15 | C14 | H62 | 179.3° | 180.0° |
| N21 | C22 | C15 | N23 | 176.4° | 180.0° |
| N21 | C22 | C15 | C14 | 178.0° | 179.9° |
| N21 | C22 | N23 | C24 | 32.0° | 56.1° |
| N21 | C22 | N23 | C28 | 122.4° | 68.2° |
| C13 | C14 | C15 | C22 | 179.0° | 179.7° |
| C13 | C14 | C15 | H62 | 180.0° | 179.7° |
| CL56 | C13 | C14 | C15 | 179.8° | 179.7° |
| CL56 | C13 | C14 | H62 | 0.2° | 0.0° |
| C15 | C22 | N23 | C24 | 144.4° | 123.9° |
| C15 | C22 | N23 | C28 | 61.3° | 111.8° |
| C22 | C15 | C14 | H62 | 1.0° | 0.1° |
| C14 | C15 | C22 | N23 | 1.6° | 0.1° |
| C22 | N23 | C24 | C28 | 155.0° | 124.2° |
| C22 | N23 | C24 | C25 | 108.9° | 172.7° |
| C22 | N23 | C28 | C30 | 136.5° | 52.7° |
| C22 | N23 | C28 | C27 | 103.3° | 172.7° |
| C22 | N23 | C24 | H64 | 130.9° | 67.4° |
| C22 | N23 | C24 | H63 | 11.4° | 52.7° |
| C22 | N23 | C28 | H29 | 18.4° | 67.3° |
| N23 | C24 | C25 | H64 | 120.3° | 119.9° |
| N23 | C24 | C25 | H63 | 120.2° | 120.0° |
| N23 | C24 | C25 | N26 | 45.6° | 53.8° |
| C24 | N23 | C28 | C30 | 69.2° | 176.9° |
| C24 | N23 | C28 | C27 | 51.1° | 63.1° |
| N23 | C24 | H64 | H63 | 119.2° | 120.1° |
| N23 | C24 | C25 | H66 | 165.7° | 65.9° |
| N23 | C24 | C25 | H65 | 74.5° | 173.5° |
| C24 | N23 | C28 | H29 | 172.8° | 56.9° |
| C28 | N23 | C24 | C25 | 46.1° | 63.1° |
| N23 | C28 | C30 | C27 | 120.4° | 119.9° |
| N23 | C28 | C30 | H29 | 118.6° | 120.0° |
| N23 | C28 | C27 | H29 | 122.1° | 120.0° |
| N23 | C28 | C27 | N26 | 53.9° | 53.9° |
| C28 | N23 | C24 | H64 | 74.1° | 56.9° |
| C28 | N23 | C24 | H63 | 166.4° | 176.9° |
| N23 | C28 | C27 | H67 | 65.7° | 173.6° |
| N23 | C28 | C27 | H68 | 173.4° | 66.0° |
| N23 | C28 | C30 | H71 | 180.0° | 174.6° |
| N23 | C28 | C30 | H69 | 60.0° | 65.4° |
| N23 | C28 | C30 | H70 | 60.0° | 54.6° |
| C24 | C25 | N26 | H66 | 120.1° | 119.7° |
| C24 | C25 | N26 | H65 | 120.1° | 119.7° |
| C24 | C25 | N26 | C27 | 57.2° | 51.2° |
| C24 | C25 | N26 | C31 | 123.8° | 128.8° |
| C25 | C24 | H64 | H63 | 119.3° | 120.1° |
| C24 | C25 | H66 | H65 | 119.7° | 120.5° |
| C25 | N26 | C27 | C28 | 60.6° | 51.2° |
| C25 | N26 | C27 | C31 | 179.1° | 180.0° |
| C25 | N26 | C31 | C33 | 3.3° | 5.2° |
| C25 | N26 | C31 | O32 | 177.9° | 174.8° |
| N26 | C25 | C24 | H64 | 74.6° | 66.1° |
| N26 | C25 | C24 | H63 | 165.8° | 173.8° |
| N26 | C25 | H66 | H65 | 119.7° | 120.4° |
| C25 | N26 | C27 | H67 | 59.0° | 170.9° |
| C25 | N26 | C27 | H68 | 179.8° | 68.8° |
| C30 | C28 | C27 | H29 | 120.9° | 120.0° |
| C30 | C28 | C27 | N26 | 63.1° | 173.8° |
| C30 | C28 | C27 | H67 | 177.3° | 66.5° |
| C30 | C28 | C27 | H68 | 56.4° | 54.0° |
| C28 | C30 | H71 | H69 | 120.0° | 120.0° |
| C28 | C30 | H71 | H70 | 120.0° | 120.0° |
| C28 | C30 | H69 | H70 | 120.0° | 120.0° |
| C28 | C27 | N26 | H67 | 119.6° | 119.7° |
| C28 | C27 | N26 | H68 | 119.6° | 120.0° |
| C28 | C27 | N26 | C31 | 120.3° | 128.8° |
| C28 | C27 | H67 | H68 | 121.2° | 120.6° |
| C27 | C28 | C30 | H71 | 59.6° | 54.7° |
| C27 | C28 | C30 | H69 | 179.6° | 174.7° |
| C27 | C28 | C30 | H70 | 60.4° | 65.3° |
| C27 | N26 | C31 | C33 | 177.7° | 174.8° |
| C27 | N26 | C31 | O32 | 3.1° | 5.2° |
| C27 | N26 | C25 | H66 | 177.2° | 68.6° |
| C27 | N26 | C25 | H65 | 62.9° | 170.9° |
| N26 | C27 | H67 | H68 | 121.2° | 120.3° |
| N26 | C27 | C28 | H29 | 176.0° | 66.1° |
| N26 | C31 | C33 | O32 | 174.7° | 180.0° |
| N26 | C31 | C33 | C34 | 167.0° | 174.6° |
| C31 | N26 | C25 | H66 | 3.7° | 111.5° |
| C31 | N26 | C25 | H65 | 116.1° | 9.1° |
| C31 | N26 | C27 | H67 | 120.1° | 9.1° |
| C31 | N26 | C27 | H68 | 0.7° | 111.2° |
| N26 | C31 | C33 | H72 | 13.0° | 5.5° |
| C31 | C33 | C34 | H72 | 180.0° | 179.9° |
| C31 | C33 | C34 | C35 | 177.1° | 180.0° |
| C31 | C33 | C34 | H73 | 2.9° | 0.1° |
| O32 | C31 | C33 | C34 | 18.4° | 5.4° |
| O32 | C31 | C33 | H72 | 161.7° | 174.5° |
| C33 | C34 | C35 | C36 | 53.3° | 0.4° |
| C33 | C34 | C35 | H73 | 180.0° | 179.9° |
| C33 | C34 | C35 | C40 | 129.6° | 180.0° |
| C37 | C36 | C35 | H74 | 180.0° | 179.9° |
| C36 | C37 | C38 | H75 | 180.0° | 179.9° |
| C37 | C36 | C35 | C34 | 179.0° | 180.0° |
| C37 | C36 | C35 | C40 | 1.9° | 0.4° |
| C36 | C37 | C38 | C39 | 0.3° | 0.1° |
| C36 | C37 | C38 | H76 | 179.7° | 179.9° |
| C35 | C36 | C37 | C38 | 0.9° | 0.1° |
| C36 | C35 | C34 | C40 | 177.0° | 179.6° |
| C36 | C35 | C40 | C39 | 1.7° | 0.9° |
| C36 | C35 | C40 | C41 | 178.7° | 179.2° |
| C36 | C35 | C34 | H73 | 126.6° | 179.7° |
| C35 | C36 | C37 | H75 | 179.1° | 180.0° |
| C37 | C38 | C39 | H76 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.5° | 0.3° |
| C37 | C38 | C39 | C44 | 180.0° | 179.8° |
| C38 | C37 | C36 | H74 | 179.1° | 179.8° |
| C34 | C35 | C40 | C39 | 178.7° | 179.5° |
| C34 | C35 | C40 | C41 | 1.7° | 0.4° |
| C35 | C34 | C33 | H72 | 3.0° | 0.1° |
| C34 | C35 | C36 | H74 | 1.0° | 0.1° |
| C35 | C40 | C39 | C38 | 0.5° | 0.8° |
| C35 | C40 | C39 | C41 | 179.6° | 179.9° |
| C35 | C40 | C39 | C44 | 178.9° | 179.3° |
| C35 | C40 | C41 | N42 | 154.6° | 162.6° |
| C40 | C35 | C34 | H73 | 50.4° | 0.1° |
| C40 | C35 | C36 | H74 | 178.1° | 179.7° |
| C35 | C40 | C41 | H78 | 85.5° | 77.1° |
| C35 | C40 | C41 | H77 | 34.6° | 42.4° |
| C38 | C39 | C40 | C44 | 179.4° | 179.9° |
| C38 | C39 | C40 | C41 | 180.0° | 179.2° |
| C38 | C39 | C44 | C43 | 175.2° | 163.1° |
| C39 | C38 | C37 | H75 | 179.7° | 179.9° |
| C38 | C39 | C44 | H83 | 64.3° | 76.8° |
| C38 | C39 | C44 | H82 | 54.8° | 43.0° |
| C39 | C40 | C41 | N42 | 25.8° | 17.3° |
| C40 | C39 | C44 | C43 | 4.2° | 16.8° |
| C40 | C39 | C38 | H76 | 179.5° | 179.6° |
| C39 | C40 | C41 | H78 | 94.1° | 103.0° |
| C39 | C40 | C41 | H77 | 145.8° | 137.6° |
| C40 | C39 | C44 | H83 | 116.2° | 103.3° |
| C40 | C39 | C44 | H82 | 124.6° | 136.9° |
| C41 | C40 | C39 | C44 | 0.6° | 0.7° |
| C40 | C41 | N42 | H78 | 119.9° | 120.3° |
| C40 | C41 | N42 | H77 | 120.0° | 120.2° |
| C40 | C41 | N42 | C43 | 57.6° | 52.0° |
| C40 | C41 | H78 | H77 | 120.1° | 119.5° |
| C40 | C41 | N42 | H79 | 177.8° | 175.8° |
| C39 | C44 | C43 | H83 | 120.4° | 120.2° |
| C39 | C44 | C43 | H82 | 120.5° | 120.1° |
| C39 | C44 | C43 | N42 | 35.7° | 50.0° |
| C44 | C39 | C38 | H76 | 0.0° | 0.3° |
| C39 | C44 | C43 | H80 | 156.1° | 170.1° |
| C39 | C44 | C43 | H81 | 84.6° | 69.7° |
| C39 | C44 | H83 | H82 | 118.7° | 119.8° |
| C41 | N42 | C43 | C44 | 64.7° | 70.6° |
| C41 | N42 | C43 | H79 | 120.2° | 123.8° |
| N42 | C41 | H78 | H77 | 120.1° | 119.5° |
| C41 | N42 | C43 | H80 | 175.0° | 169.2° |
| C41 | N42 | C43 | H81 | 55.6° | 48.7° |
| C44 | C43 | N42 | H80 | 120.3° | 120.2° |
| C44 | C43 | N42 | H81 | 120.3° | 119.3° |
| C44 | C43 | H80 | H81 | 119.0° | 119.9° |
| C43 | C44 | H83 | H82 | 118.7° | 119.7° |
| C44 | C43 | N42 | H79 | 175.1° | 165.6° |
| C43 | N42 | C41 | H78 | 62.3° | 68.3° |
| C43 | N42 | C41 | H77 | 177.6° | 172.2° |
| N42 | C43 | H80 | H81 | 119.0° | 120.5° |
| N42 | C43 | C44 | H83 | 84.7° | 70.1° |
| N42 | C43 | C44 | H82 | 156.2° | 170.1° |
| H59 | C1 | H58 | H60 | 120.0° | 120.1° |
| H64 | C24 | C25 | H66 | 45.4° | 174.2° |
| H64 | C24 | C25 | H65 | 165.3° | 53.6° |
| H63 | C24 | C25 | H66 | 74.1° | 54.1° |
| H63 | C24 | C25 | H65 | 45.7° | 66.5° |
| H67 | C27 | C28 | H29 | 56.4° | 53.6° |
| H68 | C27 | C28 | H29 | 64.4° | 174.0° |
| H29 | C28 | C30 | H71 | 61.3° | 65.4° |
| H29 | C28 | C30 | H69 | 58.6° | 54.6° |
| H29 | C28 | C30 | H70 | 178.6° | 174.6° |
| H71 | C30 | H69 | H70 | 120.0° | 120.0° |
| H72 | C33 | C34 | H73 | 177.0° | 180.0° |
| H74 | C36 | C37 | H75 | 0.9° | 0.1° |
| H75 | C37 | C38 | H76 | 0.3° | 0.0° |
| H78 | C41 | N42 | H79 | 57.9° | 55.6° |
| H77 | C41 | N42 | H79 | 62.2° | 63.9° |
| H80 | C43 | C44 | H83 | 35.6° | 49.9° |
| H80 | C43 | C44 | H82 | 83.5° | 69.8° |
| H80 | C43 | N42 | H79 | 54.8° | 45.4° |
| H81 | C43 | C44 | H83 | 155.0° | 170.2° |
| H81 | C43 | C44 | H82 | 35.9° | 50.5° |
| H81 | C43 | N42 | H79 | 64.5° | 75.1° |
| H86 | C48 | C49 | H88 | 39.2° | 35.7° |
| H86 | C48 | C49 | H89 | 83.6° | 88.1° |
| H87 | C48 | C49 | H88 | 161.7° | 158.8° |
| H87 | C48 | C49 | H89 | 38.9° | 35.0° |
| H88 | C49 | C50 | H90 | 44.2° | 38.4° |
| H88 | C49 | C50 | H91 | 166.4° | 160.9° |
| H89 | C49 | C50 | H90 | 78.6° | 85.4° |
| H89 | C49 | C50 | H91 | 43.6° | 37.1° |
