BQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F46 | C33 | sing | 1.40Å | 1.29Å | |
| F44 | C33 | sing | 1.40Å | 1.39Å | |
| C33 | F45 | sing | 1.40Å | 1.34Å | |
| C33 | C21 | sing | 1.51Å | 1.55Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| S19 | C26 | sing | 1.76Å | 1.86Å | |
| S19 | C17 | sing | 1.81Å | 1.88Å | |
| C26 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.53Å | 1.50Å | |
| C25 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C42 | sing | 1.48Å | 1.53Å | |
| C15 | N1 | sing | 1.47Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.49Å | |
| C42 | C47 | sing | 1.40Å | 1.46Å | Aromatic |
| C42 | N44 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| C51 | C47 | sing | 1.51Å | 1.53Å | |
| C51 | N54 | sing | 1.48Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C47 | C46 | doub | 1.36Å | 1.40Å | Aromatic |
| N44 | N45 | sing | 1.40Å | 1.37Å | Aromatic |
| O72 | C68 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| N54 | C68 | sing | 1.35Å | 1.43Å | |
| N54 | C53 | sing | 1.47Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C68 | C72 | sing | 1.51Å | 1.57Å | |
| C46 | N45 | sing | 1.35Å | 1.43Å | Aromatic |
| C46 | C54 | sing | 1.51Å | 1.49Å | |
| N45 | C60 | sing | 1.47Å | 1.55Å | |
| C53 | C54 | sing | 1.53Å | 1.59Å | |
| C62 | C60 | sing | 1.53Å | 1.55Å | |
| C62 | C64 | sing | 1.53Å | 1.54Å | |
| C72 | C75 | sing | 1.53Å | 1.58Å | |
| C80 | C75 | sing | 1.53Å | 1.55Å | |
| C80 | C79 | sing | 1.53Å | 1.57Å | |
| C75 | C76 | sing | 1.53Å | 1.55Å | |
| C79 | N80 | sing | 1.47Å | 1.49Å | |
| C76 | C77 | sing | 1.53Å | 1.57Å | |
| N80 | C77 | sing | 1.47Å | 1.51Å | |
| N80 | C87 | sing | 1.35Å | 1.46Å | |
| O87 | C87 | doub | 1.21Å | 1.22Å | |
| C87 | C89 | sing | 1.51Å | 1.59Å | |
| C93 | N91 | sing | 1.47Å | 1.50Å | |
| C89 | N91 | sing | 1.47Å | 1.53Å | |
| N91 | C95 | sing | 1.47Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C64 | H10 | sing | 1.09Å | 1.10Å | |
| C64 | H11 | sing | 1.09Å | 1.10Å | |
| C64 | H12 | sing | 1.09Å | 1.10Å | |
| C62 | H13 | sing | 1.09Å | 1.10Å | |
| C62 | H14 | sing | 1.09Å | 1.10Å | |
| C60 | H15 | sing | 1.09Å | 1.10Å | |
| C60 | H16 | sing | 1.09Å | 1.10Å | |
| C51 | H17 | sing | 1.09Å | 1.10Å | |
| C51 | H18 | sing | 1.09Å | 1.10Å | |
| C53 | H19 | sing | 1.09Å | 1.10Å | |
| C53 | H20 | sing | 1.09Å | 1.10Å | |
| C54 | H21 | sing | 1.09Å | 1.10Å | |
| C54 | H22 | sing | 1.09Å | 1.10Å | |
| C72 | H23 | sing | 1.09Å | 1.10Å | |
| C72 | H24 | sing | 1.09Å | 1.10Å | |
| C75 | H25 | sing | 1.09Å | 1.10Å | |
| C76 | H26 | sing | 1.09Å | 1.10Å | |
| C76 | H27 | sing | 1.09Å | 1.10Å | |
| C77 | H28 | sing | 1.09Å | 1.10Å | |
| C77 | H29 | sing | 1.09Å | 1.10Å | |
| C79 | H30 | sing | 1.09Å | 1.10Å | |
| C79 | H31 | sing | 1.09Å | 1.10Å | |
| C80 | H32 | sing | 1.09Å | 1.10Å | |
| C80 | H33 | sing | 1.09Å | 1.10Å | |
| C89 | H34 | sing | 1.09Å | 1.10Å | |
| C89 | H35 | sing | 1.09Å | 1.10Å | |
| C95 | H37 | sing | 1.09Å | 1.10Å | |
| C95 | H38 | sing | 1.09Å | 1.10Å | |
| C95 | H39 | sing | 1.09Å | 1.10Å | |
| C93 | H40 | sing | 1.09Å | 1.10Å | |
| C93 | H41 | sing | 1.09Å | 1.10Å | |
| C93 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H45 | sing | 1.08Å | 1.08Å | |
| C17 | H46 | sing | 1.09Å | 1.10Å | |
| C17 | H47 | sing | 1.09Å | 1.10Å | |
| C15 | H48 | sing | 1.09Å | 1.10Å | |
| C15 | H49 | sing | 1.09Å | 1.10Å | |
| C3 | H50 | sing | 1.09Å | 1.10Å | |
| C3 | H51 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F46 | C33 | F44 | 104.4° | 109.5° |
| F46 | C33 | F45 | 106.4° | 109.4° |
| F46 | C33 | C21 | 111.4° | 109.5° |
| F44 | C33 | F45 | 103.7° | 109.5° |
| F44 | C33 | C21 | 114.3° | 109.5° |
| F45 | C33 | C21 | 115.7° | 109.5° |
| C33 | C21 | C22 | 121.2° | 119.9° |
| C33 | C21 | C26 | 117.4° | 119.9° |
| C22 | C21 | C26 | 121.4° | 120.2° |
| C21 | C22 | C23 | 119.9° | 120.2° |
| C21 | C22 | H44 | 120.1° | 119.9° |
| C21 | C26 | S19 | 122.7° | 120.0° |
| C21 | C26 | C25 | 118.9° | 120.0° |
| C22 | C23 | C24 | 119.5° | 120.1° |
| C22 | C23 | H43 | 120.2° | 119.9° |
| C23 | C22 | H44 | 120.1° | 119.9° |
| C26 | S19 | C17 | 112.8° | 103.0° |
| S19 | C26 | C25 | 118.5° | 120.0° |
| S19 | C17 | C15 | 103.3° | 109.5° |
| S19 | C17 | H46 | 111.0° | 109.5° |
| S19 | C17 | H47 | 111.0° | 109.5° |
| C26 | C25 | C24 | 120.5° | 119.8° |
| C26 | C25 | H45 | 119.7° | 120.1° |
| C23 | C24 | C25 | 119.9° | 119.8° |
| C23 | C24 | C42 | 121.2° | 120.1° |
| C24 | C23 | H43 | 120.3° | 120.0° |
| C17 | C15 | N1 | 111.9° | 109.5° |
| C15 | C17 | H46 | 111.0° | 109.4° |
| C15 | C17 | H47 | 111.0° | 109.4° |
| C17 | C15 | H48 | 108.8° | 109.5° |
| C17 | C15 | H49 | 108.8° | 109.5° |
| C25 | C24 | C42 | 118.9° | 120.1° |
| C24 | C25 | H45 | 119.8° | 120.1° |
| C24 | C42 | C47 | 127.0° | 126.1° |
| C24 | C42 | N44 | 123.3° | 126.1° |
| C15 | N1 | C6 | 109.9° | 111.0° |
| C15 | N1 | C2 | 105.5° | 111.1° |
| N1 | C15 | H48 | 108.8° | 109.5° |
| N1 | C15 | H49 | 108.9° | 109.4° |
| N1 | C6 | C5 | 107.4° | 109.5° |
| C6 | N1 | C2 | 114.1° | 111.2° |
| N1 | C6 | H8 | 110.0° | 109.4° |
| N1 | C6 | H9 | 110.0° | 109.5° |
| C6 | C5 | C4 | 109.2° | 109.2° |
| C6 | C5 | H6 | 109.5° | 109.5° |
| C6 | C5 | H7 | 109.5° | 109.6° |
| C5 | C6 | H8 | 110.0° | 109.4° |
| C5 | C6 | H9 | 110.0° | 109.5° |
| C47 | C42 | N44 | 109.6° | 107.7° |
| C42 | C47 | C51 | 131.5° | 128.0° |
| C42 | C47 | C46 | 105.1° | 108.1° |
| C42 | N44 | N45 | 107.5° | 108.2° |
| N1 | C2 | C3 | 109.8° | 109.5° |
| N1 | C2 | H2 | 109.4° | 109.5° |
| N1 | C2 | H3 | 109.4° | 109.4° |
| C47 | C51 | N54 | 110.0° | 107.2° |
| C51 | C47 | C46 | 123.4° | 123.9° |
| C47 | C51 | H17 | 109.3° | 109.9° |
| C47 | C51 | H18 | 109.3° | 109.9° |
| C51 | N54 | C68 | 123.3° | 120.8° |
| C51 | N54 | C53 | 110.3° | 118.3° |
| N54 | C51 | H17 | 109.3° | 109.9° |
| N54 | C51 | H18 | 109.3° | 109.9° |
| C2 | C3 | C4 | 112.2° | 109.3° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H3 | 109.4° | 109.5° |
| C2 | C3 | H50 | 108.8° | 109.4° |
| C2 | C3 | H51 | 108.8° | 109.5° |
| C47 | C46 | N45 | 108.0° | 107.9° |
| C47 | C46 | C54 | 122.3° | 124.4° |
| N44 | N45 | C46 | 109.7° | 108.1° |
| N44 | N45 | C60 | 123.5° | 125.9° |
| O72 | C68 | N54 | 120.9° | 120.0° |
| O72 | C68 | C72 | 119.3° | 120.0° |
| C5 | C4 | C3 | 110.1° | 109.2° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C5 | C4 | H5 | 109.3° | 109.6° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C68 | N54 | C53 | 126.4° | 120.9° |
| N54 | C68 | C72 | 119.8° | 120.0° |
| N54 | C53 | C54 | 116.7° | 109.2° |
| N54 | C53 | H19 | 107.7° | 109.6° |
| N54 | C53 | H20 | 107.6° | 109.5° |
| C3 | C4 | H4 | 109.3° | 109.5° |
| C3 | C4 | H5 | 109.3° | 109.5° |
| C4 | C3 | H50 | 108.8° | 109.5° |
| C4 | C3 | H51 | 108.8° | 109.5° |
| C68 | C72 | C75 | 107.4° | 109.5° |
| C68 | C72 | H23 | 110.0° | 109.5° |
| C68 | C72 | H24 | 110.0° | 109.5° |
| N45 | C46 | C54 | 129.7° | 127.7° |
| C46 | N45 | C60 | 126.7° | 125.9° |
| C46 | C54 | C53 | 112.1° | 108.8° |
| C46 | C54 | H21 | 108.8° | 109.7° |
| C46 | C54 | H22 | 108.8° | 109.5° |
| N45 | C60 | C62 | 112.7° | 109.5° |
| N45 | C60 | H15 | 108.7° | 109.4° |
| N45 | C60 | H16 | 108.7° | 109.5° |
| C54 | C53 | H19 | 107.6° | 109.5° |
| C54 | C53 | H20 | 107.6° | 109.5° |
| C53 | C54 | H21 | 108.8° | 109.6° |
| C53 | C54 | H22 | 108.8° | 109.6° |
| C60 | C62 | C64 | 116.0° | 109.4° |
| C60 | C62 | H13 | 107.8° | 109.5° |
| C60 | C62 | H14 | 107.8° | 109.4° |
| C62 | C60 | H15 | 108.7° | 109.5° |
| C62 | C60 | H16 | 108.7° | 109.5° |
| C62 | C64 | H10 | 109.5° | 109.5° |
| C62 | C64 | H11 | 109.4° | 109.5° |
| C62 | C64 | H12 | 109.5° | 109.5° |
| C64 | C62 | H13 | 107.8° | 109.5° |
| C64 | C62 | H14 | 107.8° | 109.4° |
| C72 | C75 | C80 | 110.7° | 109.4° |
| C72 | C75 | C76 | 113.4° | 109.5° |
| C75 | C72 | H23 | 110.0° | 109.5° |
| C75 | C72 | H24 | 110.0° | 109.4° |
| C72 | C75 | H25 | 107.6° | 109.5° |
| C75 | C80 | C79 | 114.0° | 109.3° |
| C80 | C75 | C76 | 109.3° | 109.5° |
| C80 | C75 | H25 | 107.9° | 109.4° |
| C75 | C80 | H32 | 108.3° | 109.4° |
| C75 | C80 | H33 | 108.3° | 109.5° |
| C80 | C79 | N80 | 112.8° | 108.8° |
| C80 | C79 | H30 | 108.6° | 109.6° |
| C80 | C79 | H31 | 108.6° | 109.7° |
| C79 | C80 | H32 | 108.3° | 109.5° |
| C79 | C80 | H33 | 108.4° | 109.5° |
| C75 | C76 | C77 | 112.6° | 109.3° |
| C76 | C75 | H25 | 107.8° | 109.5° |
| C75 | C76 | H26 | 108.7° | 109.5° |
| C75 | C76 | H27 | 108.7° | 109.4° |
| C79 | N80 | C77 | 108.1° | 118.7° |
| C79 | N80 | C87 | 124.7° | 120.6° |
| N80 | C79 | H30 | 108.7° | 109.6° |
| N80 | C79 | H31 | 108.6° | 109.6° |
| C76 | C77 | N80 | 111.3° | 108.8° |
| C77 | C76 | H26 | 108.7° | 109.5° |
| C77 | C76 | H27 | 108.7° | 109.5° |
| C76 | C77 | H28 | 109.0° | 109.6° |
| C76 | C77 | H29 | 109.0° | 109.6° |
| C77 | N80 | C87 | 127.2° | 120.7° |
| N80 | C77 | H28 | 109.0° | 109.6° |
| N80 | C77 | H29 | 109.0° | 109.7° |
| N80 | C87 | O87 | 119.2° | 120.0° |
| N80 | C87 | C89 | 123.8° | 120.1° |
| O87 | C87 | C89 | 117.0° | 120.0° |
| C87 | C89 | N91 | 116.1° | 109.5° |
| C87 | C89 | H34 | 107.8° | 109.5° |
| C87 | C89 | H35 | 107.8° | 109.5° |
| C93 | N91 | C89 | 114.3° | 111.0° |
| C93 | N91 | C95 | 110.1° | 111.0° |
| N91 | C93 | H40 | 109.5° | 109.5° |
| N91 | C93 | H41 | 109.5° | 109.5° |
| N91 | C93 | H42 | 109.5° | 109.5° |
| C89 | N91 | C95 | 112.0° | 111.0° |
| N91 | C89 | H34 | 107.8° | 109.5° |
| N91 | C89 | H35 | 107.8° | 109.5° |
| N91 | C95 | H37 | 109.5° | 109.5° |
| N91 | C95 | H38 | 109.5° | 109.5° |
| N91 | C95 | H39 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.6° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C64 | H11 | 109.5° | 109.4° |
| H10 | C64 | H12 | 109.5° | 109.4° |
| H11 | C64 | H12 | 109.5° | 109.5° |
| H13 | C62 | H14 | 109.5° | 109.5° |
| H15 | C60 | H16 | 109.5° | 109.5° |
| H17 | C51 | H18 | 109.5° | 110.0° |
| H19 | C53 | H20 | 109.5° | 109.6° |
| H21 | C54 | H22 | 109.5° | 109.6° |
| H23 | C72 | H24 | 109.5° | 109.4° |
| H26 | C76 | H27 | 109.5° | 109.6° |
| H28 | C77 | H29 | 109.5° | 109.6° |
| H30 | C79 | H31 | 109.5° | 109.6° |
| H32 | C80 | H33 | 109.5° | 109.5° |
| H34 | C89 | H35 | 109.5° | 109.5° |
| H37 | C95 | H38 | 109.5° | 109.5° |
| H37 | C95 | H39 | 109.4° | 109.5° |
| H38 | C95 | H39 | 109.4° | 109.4° |
| H40 | C93 | H41 | 109.5° | 109.5° |
| H40 | C93 | H42 | 109.5° | 109.5° |
| H41 | C93 | H42 | 109.4° | 109.4° |
| H46 | C17 | H47 | 109.5° | 109.5° |
| H48 | C15 | H49 | 109.5° | 109.5° |
| H50 | C3 | H51 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F46 | C33 | F44 | F45 | 111.3° | 120.0° |
| F46 | C33 | F44 | C21 | 121.9° | 120.0° |
| F46 | C33 | F45 | C21 | 124.3° | 120.0° |
| F46 | C33 | C21 | C22 | 5.4° | 119.9° |
| F46 | C33 | C21 | C26 | 174.3° | 60.1° |
| F44 | C33 | F45 | C21 | 125.9° | 120.0° |
| F44 | C33 | C21 | C22 | 123.4° | 120.0° |
| F44 | C33 | C21 | C26 | 56.3° | 60.0° |
| F45 | C33 | C21 | C22 | 116.3° | 0.0° |
| F45 | C33 | C21 | C26 | 64.0° | 180.0° |
| C33 | C21 | C22 | C26 | 179.7° | 180.0° |
| C33 | C21 | C22 | C23 | 179.7° | 180.0° |
| C33 | C21 | C26 | S19 | 0.1° | 0.0° |
| C33 | C21 | C26 | C25 | 179.7° | 179.8° |
| C33 | C21 | C22 | H44 | 0.3° | 0.0° |
| C21 | C22 | C23 | H44 | 180.0° | 180.0° |
| C22 | C21 | C26 | S19 | 179.6° | 180.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.2° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H43 | 179.6° | 180.0° |
| C26 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C26 | S19 | C25 | 179.6° | 179.8° |
| C21 | C26 | S19 | C17 | 154.3° | 180.0° |
| C21 | C26 | C25 | C24 | 0.5° | 0.4° |
| C26 | C21 | C22 | H44 | 180.0° | 180.0° |
| C21 | C26 | C25 | H45 | 179.5° | 180.0° |
| C22 | C23 | C24 | H43 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.8° | 0.3° |
| C22 | C23 | C24 | C42 | 179.1° | 180.0° |
| C26 | S19 | C17 | C15 | 68.5° | 180.0° |
| S19 | C26 | C25 | C24 | 179.2° | 179.7° |
| S19 | C26 | C25 | H45 | 0.8° | 0.2° |
| C26 | S19 | C17 | H46 | 50.5° | 60.0° |
| C26 | S19 | C17 | H47 | 172.5° | 60.1° |
| C17 | S19 | C26 | C25 | 26.1° | 0.2° |
| S19 | C17 | C15 | H46 | 119.0° | 120.0° |
| S19 | C17 | C15 | H47 | 119.0° | 120.0° |
| S19 | C17 | C15 | N1 | 176.5° | 180.0° |
| S19 | C17 | H46 | H47 | 122.9° | 120.1° |
| S19 | C17 | C15 | H48 | 63.2° | 60.0° |
| S19 | C17 | C15 | H49 | 56.1° | 60.0° |
| C26 | C25 | C24 | C23 | 0.9° | 0.5° |
| C26 | C25 | C24 | H45 | 180.0° | 179.6° |
| C26 | C25 | C24 | C42 | 179.2° | 179.8° |
| C23 | C24 | C25 | C42 | 178.3° | 179.8° |
| C23 | C24 | C42 | C47 | 23.7° | 35.0° |
| C23 | C24 | C42 | N44 | 157.9° | 145.3° |
| C24 | C23 | C22 | H44 | 179.6° | 180.0° |
| C23 | C24 | C25 | H45 | 179.1° | 180.0° |
| C17 | C15 | N1 | H48 | 120.4° | 120.0° |
| C17 | C15 | N1 | H49 | 120.4° | 120.0° |
| C17 | C15 | N1 | C6 | 66.7° | 65.8° |
| C17 | C15 | N1 | C2 | 169.9° | 170.0° |
| C15 | C17 | H46 | H47 | 122.9° | 119.9° |
| C17 | C15 | H48 | H49 | 118.9° | 120.0° |
| C25 | C24 | C42 | C47 | 154.5° | 144.8° |
| C25 | C24 | C42 | N44 | 23.8° | 34.9° |
| C25 | C24 | C23 | H43 | 179.2° | 179.8° |
| C24 | C42 | C47 | N44 | 178.6° | 179.7° |
| C24 | C42 | C47 | C51 | 1.2° | 0.2° |
| C24 | C42 | C47 | C46 | 178.9° | 179.9° |
| C24 | C42 | N44 | N45 | 178.8° | 179.8° |
| C42 | C24 | C23 | H43 | 0.9° | 0.0° |
| C42 | C24 | C25 | H45 | 0.8° | 0.2° |
| C15 | N1 | C6 | C2 | 118.2° | 124.1° |
| C15 | N1 | C6 | C5 | 178.6° | 174.1° |
| C15 | N1 | C2 | C3 | 175.6° | 174.1° |
| C15 | N1 | C2 | H2 | 55.5° | 65.8° |
| C15 | N1 | C2 | H3 | 64.4° | 54.1° |
| C15 | N1 | C6 | H8 | 61.7° | 54.1° |
| C15 | N1 | C6 | H9 | 58.9° | 65.8° |
| N1 | C15 | C17 | H46 | 57.5° | 60.0° |
| N1 | C15 | C17 | H47 | 64.5° | 60.0° |
| N1 | C15 | H48 | H49 | 118.9° | 119.9° |
| N1 | C6 | C5 | H8 | 119.7° | 120.0° |
| N1 | C6 | C5 | H9 | 119.7° | 120.0° |
| C6 | N1 | C2 | C3 | 54.9° | 61.8° |
| N1 | C6 | C5 | C4 | 61.5° | 59.2° |
| C6 | N1 | C2 | H2 | 65.2° | 58.3° |
| C6 | N1 | C2 | H3 | 175.0° | 178.2° |
| N1 | C6 | C5 | H6 | 58.5° | 179.1° |
| N1 | C6 | C5 | H7 | 178.6° | 60.7° |
| N1 | C6 | H8 | H9 | 120.9° | 120.0° |
| C6 | N1 | C15 | H48 | 53.7° | 174.2° |
| C6 | N1 | C15 | H49 | 173.0° | 54.2° |
| C5 | C6 | N1 | C2 | 60.4° | 61.8° |
| C6 | C5 | C4 | H6 | 120.0° | 119.9° |
| C6 | C5 | C4 | H7 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 60.3° | 57.7° |
| C6 | C5 | C4 | H4 | 179.6° | 177.6° |
| C6 | C5 | C4 | H5 | 59.8° | 62.3° |
| C6 | C5 | H6 | H7 | 120.1° | 120.2° |
| C5 | C6 | H8 | H9 | 120.9° | 120.0° |
| C42 | C47 | C51 | C46 | 179.9° | 180.0° |
| C42 | C47 | C51 | N54 | 153.2° | 168.9° |
| C47 | C42 | N44 | N45 | 0.2° | 0.1° |
| C42 | C47 | C46 | N45 | 0.3° | 0.6° |
| C42 | C47 | C46 | C54 | 179.9° | 179.8° |
| C42 | C47 | C51 | H17 | 33.2° | 71.7° |
| C42 | C47 | C51 | H18 | 86.7° | 49.5° |
| N44 | C42 | C47 | C51 | 179.7° | 179.6° |
| N44 | C42 | C47 | C46 | 0.3° | 0.4° |
| C42 | N44 | N45 | C46 | 0.0° | 0.3° |
| C42 | N44 | N45 | C60 | 179.5° | 179.9° |
| N1 | C2 | C3 | H2 | 120.1° | 120.0° |
| N1 | C2 | C3 | H3 | 120.1° | 120.0° |
| N1 | C2 | C3 | C4 | 51.0° | 59.2° |
| N1 | C2 | H2 | H3 | 119.8° | 119.9° |
| C2 | N1 | C6 | H8 | 179.9° | 178.3° |
| C2 | N1 | C6 | H9 | 59.2° | 58.3° |
| C2 | N1 | C15 | H48 | 69.7° | 50.0° |
| C2 | N1 | C15 | H49 | 49.5° | 70.0° |
| N1 | C2 | C3 | H50 | 171.4° | 179.1° |
| N1 | C2 | C3 | H51 | 69.4° | 60.7° |
| C47 | C51 | N54 | H17 | 120.1° | 119.4° |
| C47 | C51 | N54 | H18 | 120.1° | 119.4° |
| C47 | C51 | N54 | C68 | 127.7° | 135.8° |
| C47 | C51 | N54 | C53 | 52.6° | 44.3° |
| C51 | C47 | C46 | N45 | 179.7° | 179.4° |
| C51 | C47 | C46 | C54 | 0.1° | 0.2° |
| C47 | C51 | H17 | H18 | 119.8° | 121.1° |
| N54 | C51 | C47 | C46 | 26.8° | 11.1° |
| C51 | N54 | C68 | O72 | 0.4° | 0.0° |
| C51 | N54 | C68 | C53 | 179.6° | 179.9° |
| C51 | N54 | C68 | C72 | 178.4° | 180.0° |
| C51 | N54 | C53 | C54 | 56.0° | 64.5° |
| N54 | C51 | H17 | H18 | 119.7° | 121.1° |
| C51 | N54 | C53 | H19 | 177.0° | 55.4° |
| C51 | N54 | C53 | H20 | 65.1° | 175.6° |
| C2 | C3 | C4 | C5 | 55.1° | 57.7° |
| C2 | C3 | C4 | H50 | 120.4° | 119.8° |
| C2 | C3 | C4 | H51 | 120.4° | 120.0° |
| C3 | C2 | H2 | H3 | 119.9° | 120.0° |
| C2 | C3 | C4 | H4 | 175.2° | 177.6° |
| C2 | C3 | C4 | H5 | 65.0° | 62.3° |
| C2 | C3 | H50 | H51 | 118.7° | 120.1° |
| C47 | C46 | N45 | N44 | 0.2° | 0.6° |
| C47 | C46 | N45 | C54 | 179.8° | 179.6° |
| C47 | C46 | N45 | C60 | 179.7° | 179.6° |
| C47 | C46 | C54 | C53 | 0.5° | 17.7° |
| C46 | C47 | C51 | H17 | 146.9° | 108.3° |
| C46 | C47 | C51 | H18 | 93.2° | 130.5° |
| C47 | C46 | C54 | H21 | 119.9° | 137.6° |
| C47 | C46 | C54 | H22 | 120.9° | 102.1° |
| N44 | N45 | C46 | C60 | 179.4° | 179.8° |
| N44 | N45 | C46 | C54 | 180.0° | 179.9° |
| N44 | N45 | C60 | C62 | 76.1° | 90.0° |
| N44 | N45 | C60 | H15 | 44.3° | 30.1° |
| N44 | N45 | C60 | H16 | 163.4° | 150.0° |
| O72 | C68 | N54 | C72 | 178.0° | 180.0° |
| O72 | C68 | N54 | C53 | 179.9° | 180.0° |
| O72 | C68 | C72 | C75 | 103.0° | 0.0° |
| O72 | C68 | C72 | H23 | 16.7° | 120.0° |
| O72 | C68 | C72 | H24 | 137.3° | 120.0° |
| C5 | C4 | C3 | H4 | 120.1° | 119.9° |
| C5 | C4 | C3 | H5 | 120.1° | 120.0° |
| C5 | C4 | H4 | H5 | 119.7° | 120.2° |
| C4 | C5 | H6 | H7 | 120.1° | 120.1° |
| C4 | C5 | C6 | H8 | 178.9° | 179.2° |
| C4 | C5 | C6 | H9 | 58.2° | 60.8° |
| C5 | C4 | C3 | H50 | 175.5° | 177.6° |
| C5 | C4 | C3 | H51 | 65.4° | 62.3° |
| C68 | N54 | C53 | C54 | 124.4° | 115.6° |
| N54 | C68 | C72 | C75 | 75.0° | 180.0° |
| C68 | N54 | C51 | H17 | 7.6° | 104.8° |
| C68 | N54 | C51 | H18 | 112.2° | 16.4° |
| C68 | N54 | C53 | H19 | 3.3° | 124.5° |
| C68 | N54 | C53 | H20 | 114.6° | 4.3° |
| N54 | C68 | C72 | H23 | 165.3° | 60.0° |
| N54 | C68 | C72 | H24 | 44.6° | 60.0° |
| C53 | N54 | C68 | C72 | 1.9° | 0.1° |
| N54 | C53 | C54 | C46 | 28.3° | 45.3° |
| N54 | C53 | C54 | H19 | 121.1° | 120.0° |
| N54 | C53 | C54 | H20 | 121.0° | 119.9° |
| C53 | N54 | C51 | H17 | 172.7° | 75.2° |
| C53 | N54 | C51 | H18 | 67.5° | 163.7° |
| N54 | C53 | H19 | H20 | 116.7° | 120.1° |
| N54 | C53 | C54 | H21 | 148.7° | 165.3° |
| N54 | C53 | C54 | H22 | 92.1° | 74.4° |
| C4 | C3 | C2 | H2 | 69.1° | 60.8° |
| C4 | C3 | C2 | H3 | 171.1° | 179.2° |
| C3 | C4 | H4 | H5 | 119.7° | 120.1° |
| C3 | C4 | C5 | H6 | 59.6° | 177.6° |
| C3 | C4 | C5 | H7 | 179.7° | 62.3° |
| C4 | C3 | H50 | H51 | 118.7° | 120.1° |
| C68 | C72 | C75 | H23 | 119.7° | 120.1° |
| C68 | C72 | C75 | H24 | 119.7° | 120.0° |
| C68 | C72 | C75 | C80 | 53.8° | 65.0° |
| C68 | C72 | C75 | C76 | 177.1° | 175.0° |
| C68 | C72 | H23 | H24 | 121.0° | 120.0° |
| C68 | C72 | C75 | H25 | 63.8° | 55.0° |
| N45 | C46 | C54 | C53 | 179.3° | 161.8° |
| C46 | N45 | C60 | C62 | 103.2° | 90.2° |
| C46 | N45 | C60 | H15 | 136.3° | 149.7° |
| C46 | N45 | C60 | H16 | 17.2° | 29.7° |
| N45 | C46 | C54 | H21 | 60.3° | 41.9° |
| N45 | C46 | C54 | H22 | 58.9° | 78.5° |
| C54 | C46 | N45 | C60 | 0.5° | 0.1° |
| C46 | C54 | C53 | H21 | 120.4° | 119.9° |
| C46 | C54 | C53 | H22 | 120.4° | 119.8° |
| C46 | C54 | C53 | H19 | 149.4° | 74.6° |
| C46 | C54 | C53 | H20 | 92.8° | 165.2° |
| C46 | C54 | H21 | H22 | 118.8° | 120.3° |
| N45 | C60 | C62 | H15 | 120.5° | 120.0° |
| N45 | C60 | C62 | H16 | 120.5° | 120.0° |
| N45 | C60 | C62 | C64 | 135.4° | 180.0° |
| N45 | C60 | C62 | H13 | 103.6° | 60.0° |
| N45 | C60 | C62 | H14 | 14.5° | 60.1° |
| N45 | C60 | H15 | H16 | 118.6° | 119.9° |
| C54 | C53 | H19 | H20 | 116.7° | 120.1° |
| C53 | C54 | H21 | H22 | 118.8° | 120.3° |
| C60 | C62 | C64 | H13 | 120.9° | 120.0° |
| C60 | C62 | C64 | H14 | 120.9° | 119.9° |
| C60 | C62 | C64 | H10 | 180.0° | 60.1° |
| C60 | C62 | C64 | H11 | 60.0° | 59.9° |
| C60 | C62 | C64 | H12 | 60.0° | 180.0° |
| C60 | C62 | H13 | H14 | 117.0° | 120.0° |
| C62 | C60 | H15 | H16 | 118.5° | 120.0° |
| C62 | C64 | H10 | H11 | 120.0° | 120.1° |
| C62 | C64 | H10 | H12 | 120.0° | 120.0° |
| C62 | C64 | H11 | H12 | 120.0° | 120.1° |
| C64 | C62 | H13 | H14 | 117.0° | 120.0° |
| C64 | C62 | C60 | H15 | 15.0° | 60.0° |
| C64 | C62 | C60 | H16 | 104.1° | 60.1° |
| C72 | C75 | C80 | C76 | 125.6° | 120.0° |
| C72 | C75 | C80 | H25 | 117.4° | 120.0° |
| C72 | C75 | C80 | C79 | 172.5° | 178.6° |
| C72 | C75 | C76 | H25 | 119.0° | 120.0° |
| C72 | C75 | C76 | C77 | 173.3° | 178.7° |
| C75 | C72 | H23 | H24 | 121.0° | 119.9° |
| C72 | C75 | C76 | H26 | 52.8° | 61.4° |
| C72 | C75 | C76 | H27 | 66.3° | 58.7° |
| C72 | C75 | C80 | H32 | 66.9° | 58.6° |
| C72 | C75 | C80 | H33 | 51.8° | 61.4° |
| C75 | C80 | C79 | H32 | 120.6° | 119.9° |
| C75 | C80 | C79 | H33 | 120.7° | 119.9° |
| C80 | C75 | C76 | H25 | 117.0° | 120.0° |
| C75 | C80 | C79 | N80 | 53.7° | 54.6° |
| C80 | C75 | C76 | C77 | 49.2° | 61.4° |
| C80 | C75 | C72 | H23 | 65.8° | 55.1° |
| C80 | C75 | C72 | H24 | 173.5° | 175.1° |
| C80 | C75 | C76 | H26 | 71.3° | 58.6° |
| C80 | C75 | C76 | H27 | 169.7° | 178.7° |
| C75 | C80 | C79 | H30 | 66.8° | 174.4° |
| C75 | C80 | C79 | H31 | 174.2° | 65.2° |
| C75 | C80 | H32 | H33 | 117.9° | 120.0° |
| C79 | C80 | C75 | C76 | 46.8° | 61.4° |
| C80 | C79 | N80 | H30 | 120.5° | 119.8° |
| C80 | C79 | N80 | H31 | 120.5° | 119.9° |
| C80 | C79 | N80 | C77 | 58.8° | 53.6° |
| C80 | C79 | N80 | C87 | 120.9° | 126.3° |
| C79 | C80 | C75 | H25 | 70.1° | 58.7° |
| C80 | C79 | H30 | H31 | 118.5° | 120.5° |
| C79 | C80 | H32 | H33 | 118.0° | 120.1° |
| C75 | C76 | C77 | H26 | 120.5° | 120.0° |
| C75 | C76 | C77 | H27 | 120.5° | 119.9° |
| C75 | C76 | C77 | N80 | 58.4° | 54.7° |
| C76 | C75 | C72 | H23 | 57.5° | 64.9° |
| C76 | C75 | C72 | H24 | 63.2° | 55.0° |
| C75 | C76 | H26 | H27 | 118.6° | 120.1° |
| C75 | C76 | C77 | H28 | 178.7° | 174.5° |
| C75 | C76 | C77 | H29 | 61.9° | 65.3° |
| C76 | C75 | C80 | H32 | 167.5° | 178.7° |
| C76 | C75 | C80 | H33 | 73.9° | 58.6° |
| C79 | N80 | C77 | C76 | 61.3° | 53.6° |
| C79 | N80 | C77 | C87 | 179.8° | 179.9° |
| C79 | N80 | C87 | O87 | 0.2° | 180.0° |
| C79 | N80 | C87 | C89 | 179.9° | 0.1° |
| C79 | N80 | C77 | H28 | 178.5° | 173.4° |
| C79 | N80 | C77 | H29 | 59.0° | 66.3° |
| N80 | C79 | H30 | H31 | 118.5° | 120.2° |
| N80 | C79 | C80 | H32 | 174.3° | 174.5° |
| N80 | C79 | C80 | H33 | 67.0° | 65.3° |
| C76 | C77 | N80 | H28 | 120.3° | 119.8° |
| C76 | C77 | N80 | H29 | 120.3° | 119.9° |
| C76 | C77 | N80 | C87 | 118.5° | 126.3° |
| C77 | C76 | C75 | H25 | 67.8° | 58.6° |
| C77 | C76 | H26 | H27 | 118.6° | 120.1° |
| C76 | C77 | H28 | H29 | 119.2° | 120.3° |
| C77 | N80 | C87 | O87 | 179.9° | 0.1° |
| C77 | N80 | C87 | C89 | 0.1° | 180.0° |
| N80 | C77 | C76 | H26 | 62.0° | 65.3° |
| N80 | C77 | C76 | H27 | 178.9° | 174.6° |
| N80 | C77 | H28 | H29 | 119.1° | 120.4° |
| C77 | N80 | C79 | H30 | 61.7° | 173.4° |
| C77 | N80 | C79 | H31 | 179.3° | 66.4° |
| N80 | C87 | O87 | C89 | 179.9° | 179.9° |
| N80 | C87 | C89 | N91 | 174.9° | 180.0° |
| C87 | N80 | C77 | H28 | 1.8° | 6.5° |
| C87 | N80 | C77 | H29 | 121.2° | 113.8° |
| C87 | N80 | C79 | H30 | 118.6° | 6.5° |
| C87 | N80 | C79 | H31 | 0.4° | 113.7° |
| N80 | C87 | C89 | H34 | 53.9° | 59.9° |
| N80 | C87 | C89 | H35 | 64.1° | 60.0° |
| O87 | C87 | C89 | N91 | 5.2° | 0.0° |
| O87 | C87 | C89 | H34 | 126.1° | 120.0° |
| O87 | C87 | C89 | H35 | 115.8° | 120.0° |
| C87 | C89 | N91 | C93 | 48.6° | 170.0° |
| C87 | C89 | N91 | H34 | 121.0° | 120.0° |
| C87 | C89 | N91 | H35 | 121.0° | 120.0° |
| C87 | C89 | N91 | C95 | 77.5° | 66.1° |
| C87 | C89 | H34 | H35 | 117.0° | 120.0° |
| C93 | N91 | C89 | C95 | 126.2° | 123.9° |
| C93 | N91 | C89 | H34 | 72.3° | 70.0° |
| C93 | N91 | C89 | H35 | 169.6° | 50.0° |
| C93 | N91 | C95 | H37 | 180.0° | 64.0° |
| C93 | N91 | C95 | H38 | 60.0° | 56.1° |
| C93 | N91 | C95 | H39 | 60.0° | 176.0° |
| N91 | C93 | H40 | H41 | 120.0° | 120.0° |
| N91 | C93 | H40 | H42 | 120.0° | 120.0° |
| N91 | C93 | H41 | H42 | 120.0° | 120.0° |
| N91 | C89 | H34 | H35 | 117.0° | 120.0° |
| C89 | N91 | C95 | H37 | 51.6° | 59.9° |
| C89 | N91 | C95 | H38 | 68.4° | 179.9° |
| C89 | N91 | C95 | H39 | 171.6° | 60.0° |
| C89 | N91 | C93 | H40 | 180.0° | 60.0° |
| C89 | N91 | C93 | H41 | 60.0° | 180.0° |
| C89 | N91 | C93 | H42 | 60.0° | 60.0° |
| C95 | N91 | C89 | H34 | 161.5° | 53.9° |
| C95 | N91 | C89 | H35 | 43.4° | 173.9° |
| N91 | C95 | H37 | H38 | 120.0° | 120.1° |
| N91 | C95 | H37 | H39 | 120.0° | 119.9° |
| N91 | C95 | H38 | H39 | 120.0° | 119.9° |
| C95 | N91 | C93 | H40 | 52.9° | 176.0° |
| C95 | N91 | C93 | H41 | 67.1° | 56.0° |
| C95 | N91 | C93 | H42 | 172.9° | 63.9° |
| H2 | C2 | C3 | H50 | 51.4° | 59.1° |
| H2 | C2 | C3 | H51 | 170.5° | 179.2° |
| H3 | C2 | C3 | H50 | 68.5° | 60.9° |
| H3 | C2 | C3 | H51 | 50.7° | 59.2° |
| H4 | C4 | C5 | H6 | 60.5° | 62.5° |
| H4 | C4 | C5 | H7 | 59.6° | 57.6° |
| H4 | C4 | C3 | H50 | 64.4° | 62.5° |
| H4 | C4 | C3 | H51 | 54.7° | 57.6° |
| H5 | C4 | C5 | H6 | 179.7° | 57.6° |
| H5 | C4 | C5 | H7 | 60.2° | 177.7° |
| H5 | C4 | C3 | H50 | 55.4° | 57.6° |
| H5 | C4 | C3 | H51 | 174.5° | 177.8° |
| H6 | C5 | C6 | H8 | 61.2° | 60.9° |
| H6 | C5 | C6 | H9 | 178.2° | 59.0° |
| H7 | C5 | C6 | H8 | 58.9° | 59.2° |
| H7 | C5 | C6 | H9 | 61.7° | 179.2° |
| H10 | C64 | H11 | H12 | 120.0° | 119.9° |
| H10 | C64 | C62 | H13 | 59.1° | 60.0° |
| H10 | C64 | C62 | H14 | 59.1° | 180.0° |
| H11 | C64 | C62 | H13 | 179.1° | 180.0° |
| H11 | C64 | C62 | H14 | 60.9° | 60.0° |
| H12 | C64 | C62 | H13 | 60.9° | 60.0° |
| H12 | C64 | C62 | H14 | 179.1° | 60.1° |
| H13 | C62 | C60 | H15 | 135.9° | 180.0° |
| H13 | C62 | C60 | H16 | 16.9° | 60.0° |
| H14 | C62 | C60 | H15 | 106.0° | 59.9° |
| H14 | C62 | C60 | H16 | 135.0° | 180.0° |
| H19 | C53 | C54 | H21 | 90.3° | 45.3° |
| H19 | C53 | C54 | H22 | 29.0° | 165.6° |
| H20 | C53 | C54 | H21 | 27.6° | 74.9° |
| H20 | C53 | C54 | H22 | 146.9° | 45.4° |
| H23 | C72 | C75 | H25 | 176.5° | 175.1° |
| H24 | C72 | C75 | H25 | 55.9° | 65.0° |
| H25 | C75 | C76 | H26 | 171.8° | 178.6° |
| H25 | C75 | C76 | H27 | 52.7° | 61.3° |
| H25 | C75 | C80 | H32 | 50.5° | 61.3° |
| H25 | C75 | C80 | H33 | 169.2° | 178.6° |
| H26 | C76 | C77 | H28 | 58.3° | 54.5° |
| H26 | C76 | C77 | H29 | 177.7° | 174.8° |
| H27 | C76 | C77 | H28 | 60.8° | 65.7° |
| H27 | C76 | C77 | H29 | 58.6° | 54.6° |
| H30 | C79 | C80 | H32 | 53.8° | 65.6° |
| H30 | C79 | C80 | H33 | 172.5° | 54.5° |
| H31 | C79 | C80 | H32 | 65.1° | 54.7° |
| H31 | C79 | C80 | H33 | 53.5° | 174.9° |
| H37 | C95 | H38 | H39 | 119.9° | 120.0° |
| H40 | C93 | H41 | H42 | 120.0° | 120.0° |
| H43 | C23 | C22 | H44 | 0.4° | 0.0° |
| H46 | C17 | C15 | H48 | 177.9° | 60.0° |
| H46 | C17 | C15 | H49 | 62.9° | 180.0° |
| H47 | C17 | C15 | H48 | 55.8° | 180.0° |
| H47 | C17 | C15 | H49 | 175.1° | 60.0° |
