XTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | C17 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.41Å | |
| C6 | N7 | sing | 1.36Å | 1.40Å | |
| N7 | C8 | doub | 1.30Å | 1.31Å | |
| C8 | N9 | sing | 1.36Å | 1.43Å | |
| N9 | C10 | sing | 1.35Å | 1.43Å | |
| N9 | C12 | sing | 1.46Å | 1.47Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.58Å | |
| C13 | N14 | sing | 1.35Å | 1.36Å | |
| C13 | O15 | doub | 1.21Å | 1.25Å | |
| N14 | C16 | sing | 1.46Å | 1.50Å | |
| N14 | C26 | sing | 1.46Å | 1.47Å | |
| C16 | C27 | sing | 1.51Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | C22 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | N20 | sing | 1.47Å | 1.50Å | |
| N20 | C21 | sing | 1.47Å | 1.49Å | |
| N20 | C23 | sing | 1.35Å | 1.41Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C23 | O24 | doub | 1.21Å | 1.27Å | |
| C23 | C25 | sing | 1.51Å | 1.55Å | |
| C25 | O36 | sing | 1.43Å | 1.43Å | |
| C25 | C38 | sing | 1.53Å | 1.55Å | |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.42Å | Aromatic |
| C29 | C31 | doub | 1.40Å | 1.43Å | Aromatic |
| C29 | C34 | sing | 1.43Å | 1.42Å | |
| C30 | C32 | doub | 1.38Å | 1.35Å | Aromatic |
| C31 | CL33 | sing | 1.74Å | 1.73Å | |
| C34 | N35 | trip | 1.14Å | 1.18Å | |
| O36 | C37 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C16 | H45 | sing | 1.09Å | 1.10Å | |
| C16 | H46 | sing | 1.09Å | 1.10Å | |
| C17 | H47 | sing | 1.09Å | 1.10Å | |
| C18 | H48 | sing | 1.09Å | 1.10Å | |
| C18 | H49 | sing | 1.09Å | 1.10Å | |
| C19 | H50 | sing | 1.09Å | 1.10Å | |
| C19 | H51 | sing | 1.09Å | 1.10Å | |
| C21 | H52 | sing | 1.09Å | 1.10Å | |
| C21 | H53 | sing | 1.09Å | 1.10Å | |
| C22 | H55 | sing | 1.09Å | 1.10Å | |
| C22 | H54 | sing | 1.09Å | 1.10Å | |
| C25 | H56 | sing | 1.09Å | 1.10Å | |
| C26 | H58 | sing | 1.09Å | 1.10Å | |
| C26 | H57 | sing | 1.09Å | 1.10Å | |
| C26 | H59 | sing | 1.09Å | 1.10Å | |
| C28 | H60 | sing | 1.08Å | 1.08Å | |
| C2 | H39 | sing | 1.08Å | 1.08Å | |
| C3 | H40 | sing | 1.08Å | 1.08Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C8 | H42 | sing | 1.08Å | 1.08Å | |
| C12 | H44 | sing | 1.09Å | 1.10Å | |
| C12 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H61 | sing | 1.08Å | 1.08Å | |
| C32 | H62 | sing | 1.08Å | 1.08Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.4° | 120.6° |
| C2 | C1 | C17 | 115.6° | 119.7° |
| C1 | C2 | C3 | 119.3° | 120.8° |
| C1 | C2 | H39 | 120.3° | 119.6° |
| C4 | C1 | C17 | 124.9° | 119.7° |
| C1 | C4 | C5 | 121.5° | 119.5° |
| C1 | C4 | H41 | 119.3° | 120.3° |
| C1 | C17 | C18 | 115.2° | 109.4° |
| C1 | C17 | C22 | 108.3° | 109.5° |
| C1 | C17 | H47 | 107.1° | 109.4° |
| C2 | C3 | C6 | 122.5° | 119.7° |
| C3 | C2 | H39 | 120.3° | 119.6° |
| C2 | C3 | H40 | 118.8° | 120.1° |
| C3 | C6 | C5 | 117.6° | 119.4° |
| C3 | C6 | N7 | 119.0° | 121.7° |
| C6 | C3 | H40 | 118.8° | 120.2° |
| C4 | C5 | C6 | 119.5° | 120.1° |
| C4 | C5 | C10 | 122.7° | 121.9° |
| C5 | C4 | H41 | 119.3° | 120.2° |
| C6 | C5 | C10 | 117.8° | 118.0° |
| C5 | C6 | N7 | 123.4° | 119.0° |
| C5 | C10 | N9 | 116.7° | 117.4° |
| C5 | C10 | O11 | 122.7° | 121.3° |
| C6 | N7 | C8 | 119.3° | 121.7° |
| N7 | C8 | N9 | 120.1° | 123.3° |
| N7 | C8 | H42 | 119.9° | 118.3° |
| C8 | N9 | C10 | 122.7° | 120.6° |
| C8 | N9 | C12 | 116.6° | 119.7° |
| N9 | C8 | H42 | 120.0° | 118.3° |
| C10 | N9 | C12 | 120.6° | 119.7° |
| N9 | C10 | O11 | 120.6° | 121.3° |
| N9 | C12 | C13 | 107.5° | 109.5° |
| N9 | C12 | H44 | 110.0° | 109.5° |
| N9 | C12 | H43 | 110.0° | 109.5° |
| C12 | C13 | N14 | 117.2° | 120.0° |
| C12 | C13 | O15 | 121.8° | 119.9° |
| C13 | C12 | H44 | 109.9° | 109.5° |
| C13 | C12 | H43 | 110.0° | 109.5° |
| N14 | C13 | O15 | 121.0° | 120.0° |
| C13 | N14 | C16 | 118.8° | 120.0° |
| C13 | N14 | C26 | 124.5° | 120.0° |
| C16 | N14 | C26 | 116.6° | 120.0° |
| N14 | C16 | C27 | 111.7° | 109.4° |
| N14 | C16 | H45 | 108.9° | 109.5° |
| N14 | C16 | H46 | 108.9° | 109.5° |
| N14 | C26 | H58 | 109.5° | 109.5° |
| N14 | C26 | H57 | 109.5° | 109.5° |
| N14 | C26 | H59 | 109.5° | 109.5° |
| C16 | C27 | C28 | 120.7° | 119.8° |
| C16 | C27 | C32 | 117.4° | 119.9° |
| C27 | C16 | H45 | 108.9° | 109.4° |
| C27 | C16 | H46 | 108.9° | 109.5° |
| C18 | C17 | C22 | 112.2° | 109.5° |
| C17 | C18 | C19 | 109.7° | 109.3° |
| C18 | C17 | H47 | 106.7° | 109.5° |
| C17 | C18 | H48 | 109.4° | 109.5° |
| C17 | C18 | H49 | 109.4° | 109.5° |
| C17 | C22 | C21 | 110.1° | 109.3° |
| C22 | C17 | H47 | 106.8° | 109.5° |
| C17 | C22 | H55 | 109.3° | 109.5° |
| C17 | C22 | H54 | 109.3° | 109.5° |
| C18 | C19 | N20 | 110.5° | 108.8° |
| C19 | C18 | H48 | 109.4° | 109.5° |
| C19 | C18 | H49 | 109.4° | 109.5° |
| C18 | C19 | H50 | 109.2° | 109.6° |
| C18 | C19 | H51 | 109.2° | 109.6° |
| C19 | N20 | C21 | 114.1° | 118.7° |
| C19 | N20 | C23 | 124.0° | 120.6° |
| N20 | C19 | H50 | 109.2° | 109.7° |
| N20 | C19 | H51 | 109.2° | 109.6° |
| C21 | N20 | C23 | 121.7° | 120.6° |
| N20 | C21 | C22 | 106.2° | 108.8° |
| N20 | C21 | H52 | 110.3° | 109.6° |
| N20 | C21 | H53 | 110.3° | 109.7° |
| N20 | C23 | O24 | 122.1° | 120.0° |
| N20 | C23 | C25 | 117.1° | 120.0° |
| C22 | C21 | H52 | 110.3° | 109.6° |
| C22 | C21 | H53 | 110.3° | 109.5° |
| C21 | C22 | H55 | 109.3° | 109.5° |
| C21 | C22 | H54 | 109.3° | 109.5° |
| O24 | C23 | C25 | 120.8° | 120.0° |
| C23 | C25 | O36 | 109.4° | 113.4° |
| C23 | C25 | C38 | 110.3° | 113.3° |
| C23 | C25 | H56 | 114.4° | 112.7° |
| O36 | C25 | C38 | 89.5° | 88.4° |
| C25 | O36 | C37 | 93.7° | 88.3° |
| O36 | C25 | H56 | 116.4° | 113.4° |
| C25 | C38 | C37 | 85.4° | 81.3° |
| C38 | C25 | H56 | 114.2° | 113.5° |
| C25 | C38 | H66 | 115.1° | 114.6° |
| C25 | C38 | H65 | 115.1° | 114.6° |
| C28 | C27 | C32 | 121.8° | 120.3° |
| C27 | C28 | C31 | 115.4° | 120.2° |
| C27 | C28 | H60 | 122.3° | 119.9° |
| C27 | C32 | C30 | 123.4° | 120.2° |
| C27 | C32 | H62 | 118.3° | 119.9° |
| C28 | C31 | C29 | 121.7° | 119.8° |
| C28 | C31 | CL33 | 119.8° | 120.1° |
| C31 | C28 | H60 | 122.3° | 119.9° |
| C30 | C29 | C31 | 120.9° | 119.7° |
| C30 | C29 | C34 | 119.0° | 120.2° |
| C29 | C30 | C32 | 116.7° | 119.9° |
| C29 | C30 | H61 | 121.7° | 120.1° |
| C31 | C29 | C34 | 120.1° | 120.2° |
| C29 | C31 | CL33 | 118.3° | 120.1° |
| C29 | C34 | N35 | 178.4° | 179.9° |
| C32 | C30 | H61 | 121.6° | 120.1° |
| C30 | C32 | H62 | 118.3° | 119.9° |
| O36 | C37 | C38 | 90.5° | 88.4° |
| O36 | C37 | H64 | 114.0° | 113.4° |
| O36 | C37 | H63 | 114.0° | 113.4° |
| C38 | C37 | H64 | 114.0° | 113.4° |
| C38 | C37 | H63 | 114.0° | 113.4° |
| C37 | C38 | H66 | 115.1° | 114.6° |
| C37 | C38 | H65 | 115.1° | 114.5° |
| H45 | C16 | H46 | 109.5° | 109.5° |
| H48 | C18 | H49 | 109.5° | 109.5° |
| H50 | C19 | H51 | 109.5° | 109.6° |
| H52 | C21 | H53 | 109.5° | 109.6° |
| H55 | C22 | H54 | 109.5° | 109.5° |
| H58 | C26 | H57 | 109.5° | 109.4° |
| H58 | C26 | H59 | 109.5° | 109.4° |
| H57 | C26 | H59 | 109.5° | 109.5° |
| H44 | C12 | H43 | 109.5° | 109.5° |
| H64 | C37 | H63 | 109.5° | 112.7° |
| H66 | C38 | H65 | 109.5° | 113.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C17 | 174.7° | 179.9° |
| C1 | C2 | C3 | H39 | 180.0° | 179.8° |
| C1 | C2 | C3 | C6 | 2.3° | 0.1° |
| C2 | C1 | C4 | C5 | 3.8° | 0.1° |
| C2 | C1 | C17 | C18 | 165.0° | 60.1° |
| C2 | C1 | C17 | C22 | 68.5° | 60.0° |
| C2 | C1 | C17 | H47 | 46.4° | 180.0° |
| C1 | C2 | C3 | H40 | 177.7° | 179.9° |
| C2 | C1 | C4 | H41 | 176.2° | 180.0° |
| C4 | C1 | C2 | C3 | 5.0° | 0.2° |
| C1 | C4 | C5 | H41 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.0° | 0.1° |
| C1 | C4 | C5 | C10 | 179.2° | 180.0° |
| C4 | C1 | C17 | C18 | 20.1° | 120.1° |
| C4 | C1 | C17 | C22 | 106.4° | 119.8° |
| C4 | C1 | C17 | H47 | 138.7° | 0.1° |
| C4 | C1 | C2 | H39 | 175.0° | 180.0° |
| C17 | C1 | C2 | C3 | 170.2° | 180.0° |
| C17 | C1 | C4 | C5 | 170.9° | 179.9° |
| C1 | C17 | C18 | C22 | 124.6° | 120.0° |
| C1 | C17 | C18 | H47 | 118.8° | 119.9° |
| C1 | C17 | C22 | H47 | 115.1° | 120.0° |
| C1 | C17 | C18 | C19 | 175.0° | 178.6° |
| C1 | C17 | C22 | C21 | 174.4° | 178.6° |
| C1 | C17 | C18 | H48 | 64.9° | 58.6° |
| C1 | C17 | C18 | H49 | 55.0° | 61.5° |
| C1 | C17 | C22 | H55 | 65.5° | 61.4° |
| C1 | C17 | C22 | H54 | 54.3° | 58.6° |
| C17 | C1 | C2 | H39 | 9.8° | 0.2° |
| C17 | C1 | C4 | H41 | 9.1° | 0.1° |
| C2 | C3 | C6 | H40 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 1.5° | 0.0° |
| C2 | C3 | C6 | N7 | 179.0° | 179.9° |
| C3 | C6 | C5 | C4 | 2.7° | 0.1° |
| C3 | C6 | C5 | N7 | 179.5° | 179.9° |
| C3 | C6 | C5 | C10 | 178.1° | 180.0° |
| C3 | C6 | N7 | C8 | 179.4° | 180.0° |
| C6 | C3 | C2 | H39 | 177.7° | 179.9° |
| C4 | C5 | C6 | C10 | 179.3° | 179.9° |
| C4 | C5 | C6 | N7 | 177.9° | 180.0° |
| C4 | C5 | C10 | N9 | 176.2° | 179.7° |
| C4 | C5 | C10 | O11 | 2.1° | 0.1° |
| C5 | C6 | N7 | C8 | 1.2° | 0.1° |
| C6 | C5 | C10 | N9 | 3.0° | 0.2° |
| C6 | C5 | C10 | O11 | 178.7° | 180.0° |
| C5 | C6 | C3 | H40 | 178.5° | 180.0° |
| C6 | C5 | C4 | H41 | 180.0° | 179.9° |
| C10 | C5 | C6 | N7 | 1.4° | 0.1° |
| C5 | C10 | N9 | C8 | 2.5° | 0.5° |
| C5 | C10 | N9 | O11 | 178.3° | 179.8° |
| C5 | C10 | N9 | C12 | 175.4° | 180.0° |
| C10 | C5 | C4 | H41 | 0.8° | 0.0° |
| C6 | N7 | C8 | N9 | 1.8° | 0.2° |
| N7 | C6 | C3 | H40 | 1.0° | 0.0° |
| C6 | N7 | C8 | H42 | 178.2° | 180.0° |
| N7 | C8 | N9 | H42 | 180.0° | 179.8° |
| N7 | C8 | N9 | C10 | 0.0° | 0.5° |
| N7 | C8 | N9 | C12 | 178.0° | 180.0° |
| C8 | N9 | C10 | C12 | 177.9° | 179.5° |
| C8 | N9 | C10 | O11 | 179.2° | 179.7° |
| C8 | N9 | C12 | C13 | 108.2° | 90.0° |
| C8 | N9 | C12 | H44 | 132.2° | 30.0° |
| C8 | N9 | C12 | H43 | 11.5° | 150.0° |
| C10 | N9 | C12 | C13 | 69.9° | 90.5° |
| C10 | N9 | C8 | H42 | 180.0° | 179.7° |
| C10 | N9 | C12 | H44 | 49.8° | 149.5° |
| C10 | N9 | C12 | H43 | 170.5° | 29.5° |
| C12 | N9 | C10 | O11 | 2.9° | 0.2° |
| N9 | C12 | C13 | H44 | 119.7° | 120.0° |
| N9 | C12 | C13 | H43 | 119.7° | 120.0° |
| N9 | C12 | C13 | N14 | 160.5° | 180.0° |
| N9 | C12 | C13 | O15 | 19.2° | 0.0° |
| C12 | N9 | C8 | H42 | 2.0° | 0.2° |
| N9 | C12 | H44 | H43 | 120.9° | 120.0° |
| C12 | C13 | N14 | O15 | 179.8° | 180.0° |
| C12 | C13 | N14 | C16 | 179.4° | 180.0° |
| C12 | C13 | N14 | C26 | 2.3° | 0.0° |
| C13 | C12 | H44 | H43 | 120.9° | 120.0° |
| C13 | N14 | C16 | C26 | 177.3° | 180.0° |
| C13 | N14 | C16 | C27 | 74.0° | 90.0° |
| C13 | N14 | C16 | H45 | 165.7° | 29.9° |
| C13 | N14 | C16 | H46 | 46.4° | 150.0° |
| C13 | N14 | C26 | H58 | 180.0° | 90.0° |
| C13 | N14 | C26 | H57 | 60.0° | 150.0° |
| C13 | N14 | C26 | H59 | 60.0° | 30.0° |
| N14 | C13 | C12 | H44 | 40.9° | 60.0° |
| N14 | C13 | C12 | H43 | 79.8° | 60.0° |
| O15 | C13 | N14 | C16 | 0.9° | 0.0° |
| O15 | C13 | N14 | C26 | 177.9° | 180.0° |
| O15 | C13 | C12 | H44 | 138.9° | 120.0° |
| O15 | C13 | C12 | H43 | 100.5° | 120.0° |
| N14 | C16 | C27 | H45 | 120.3° | 119.9° |
| N14 | C16 | C27 | H46 | 120.3° | 120.1° |
| N14 | C16 | C27 | C28 | 34.3° | 90.1° |
| N14 | C16 | C27 | C32 | 150.4° | 90.3° |
| N14 | C16 | H45 | H46 | 119.0° | 120.1° |
| C16 | N14 | C26 | H58 | 2.9° | 90.0° |
| C16 | N14 | C26 | H57 | 122.9° | 30.0° |
| C16 | N14 | C26 | H59 | 117.1° | 150.1° |
| C26 | N14 | C16 | C27 | 108.8° | 90.1° |
| C26 | N14 | C16 | H45 | 11.6° | 150.0° |
| C26 | N14 | C16 | H46 | 130.9° | 30.0° |
| N14 | C26 | H58 | H57 | 120.0° | 120.0° |
| N14 | C26 | H58 | H59 | 120.0° | 120.1° |
| N14 | C26 | H57 | H59 | 120.0° | 120.1° |
| C16 | C27 | C28 | C32 | 175.0° | 179.7° |
| C16 | C27 | C28 | C31 | 172.3° | 180.0° |
| C16 | C27 | C32 | C30 | 174.0° | 180.0° |
| C27 | C16 | H45 | H46 | 119.0° | 120.0° |
| C16 | C27 | C28 | H60 | 7.7° | 0.0° |
| C16 | C27 | C32 | H62 | 6.0° | 0.1° |
| C18 | C17 | C22 | H47 | 116.6° | 120.0° |
| C17 | C18 | C19 | H48 | 120.0° | 120.0° |
| C17 | C18 | C19 | H49 | 120.0° | 119.9° |
| C17 | C18 | C19 | N20 | 50.2° | 54.6° |
| C18 | C17 | C22 | C21 | 57.2° | 61.4° |
| C17 | C18 | H48 | H49 | 119.9° | 120.1° |
| C17 | C18 | C19 | H50 | 69.9° | 65.2° |
| C17 | C18 | C19 | H51 | 170.4° | 174.4° |
| C18 | C17 | C22 | H55 | 62.9° | 58.6° |
| C18 | C17 | C22 | H54 | 177.3° | 178.7° |
| C22 | C17 | C18 | C19 | 50.5° | 61.3° |
| C17 | C22 | C21 | N20 | 60.9° | 54.6° |
| C17 | C22 | C21 | H55 | 120.1° | 120.0° |
| C17 | C22 | C21 | H54 | 120.1° | 120.0° |
| C22 | C17 | C18 | H48 | 170.5° | 178.7° |
| C22 | C17 | C18 | H49 | 69.6° | 58.6° |
| C17 | C22 | C21 | H52 | 58.7° | 174.5° |
| C17 | C22 | C21 | H53 | 179.7° | 65.3° |
| C17 | C22 | H55 | H54 | 119.7° | 120.0° |
| C18 | C19 | N20 | H50 | 120.2° | 119.8° |
| C18 | C19 | N20 | H51 | 120.2° | 119.8° |
| C18 | C19 | N20 | C21 | 60.0° | 53.6° |
| C18 | C19 | N20 | C23 | 126.2° | 126.4° |
| C19 | C18 | C17 | H47 | 66.2° | 58.7° |
| C19 | C18 | H48 | H49 | 119.9° | 120.1° |
| C18 | C19 | H50 | H51 | 119.5° | 120.3° |
| C19 | N20 | C21 | C23 | 174.0° | 179.9° |
| C19 | N20 | C21 | C22 | 64.3° | 53.6° |
| C19 | N20 | C23 | O24 | 174.4° | 0.0° |
| C19 | N20 | C23 | C25 | 3.2° | 180.0° |
| N20 | C19 | C18 | H48 | 170.3° | 174.6° |
| N20 | C19 | C18 | H49 | 69.8° | 65.3° |
| N20 | C19 | H50 | H51 | 119.5° | 120.4° |
| C19 | N20 | C21 | H52 | 55.2° | 173.4° |
| C19 | N20 | C21 | H53 | 176.2° | 66.2° |
| N20 | C21 | C22 | H52 | 119.5° | 119.8° |
| N20 | C21 | C22 | H53 | 119.5° | 119.9° |
| C21 | N20 | C23 | O24 | 1.0° | 180.0° |
| C21 | N20 | C23 | C25 | 176.6° | 0.0° |
| C21 | N20 | C19 | H50 | 60.2° | 66.2° |
| C21 | N20 | C19 | H51 | 179.9° | 173.4° |
| N20 | C21 | H52 | H53 | 121.5° | 120.5° |
| N20 | C21 | C22 | H55 | 59.2° | 65.3° |
| N20 | C21 | C22 | H54 | 179.0° | 174.6° |
| C23 | N20 | C21 | C22 | 121.7° | 126.5° |
| N20 | C23 | O24 | C25 | 177.6° | 180.0° |
| N20 | C23 | C25 | O36 | 164.2° | 165.5° |
| N20 | C23 | C25 | C38 | 98.8° | 66.6° |
| C23 | N20 | C19 | H50 | 113.7° | 113.8° |
| C23 | N20 | C19 | H51 | 6.0° | 6.6° |
| C23 | N20 | C21 | H52 | 118.8° | 6.7° |
| C23 | N20 | C21 | H53 | 2.2° | 113.7° |
| N20 | C23 | C25 | H56 | 31.5° | 64.0° |
| C21 | C22 | C17 | H47 | 59.4° | 58.7° |
| C22 | C21 | H52 | H53 | 121.5° | 120.2° |
| C21 | C22 | H55 | H54 | 119.7° | 120.1° |
| O24 | C23 | C25 | O36 | 18.1° | 14.5° |
| O24 | C23 | C25 | C38 | 78.8° | 113.4° |
| O24 | C23 | C25 | H56 | 150.8° | 116.0° |
| C23 | C25 | O36 | C38 | 111.4° | 114.8° |
| C23 | C25 | O36 | H56 | 131.6° | 130.2° |
| C23 | C25 | C38 | H56 | 130.4° | 130.2° |
| C23 | C25 | O36 | C37 | 118.3° | 143.0° |
| C23 | C25 | C38 | C37 | 117.1° | 141.4° |
| C23 | C25 | C38 | H66 | 1.4° | 28.3° |
| C23 | C25 | C38 | H65 | 127.3° | 105.5° |
| O36 | C25 | C38 | H56 | 119.0° | 114.9° |
| O36 | C25 | C38 | C37 | 6.5° | 26.5° |
| C25 | O36 | C37 | H64 | 109.6° | 86.7° |
| C25 | O36 | C37 | H63 | 123.7° | 143.1° |
| O36 | C25 | C38 | H66 | 109.2° | 86.6° |
| O36 | C25 | C38 | H65 | 122.1° | 139.6° |
| C25 | C38 | C37 | H66 | 115.6° | 113.2° |
| C25 | C38 | C37 | H65 | 115.6° | 113.1° |
| C25 | C38 | C37 | H64 | 110.2° | 88.4° |
| C25 | C38 | C37 | H63 | 123.1° | 141.4° |
| C25 | C38 | H66 | H65 | 131.5° | 134.3° |
| C27 | C28 | C31 | H60 | 180.0° | 180.0° |
| C27 | C28 | C31 | C29 | 2.5° | 0.0° |
| C28 | C27 | C32 | C30 | 1.2° | 0.3° |
| C27 | C28 | C31 | CL33 | 172.5° | 179.9° |
| C28 | C27 | C16 | H45 | 86.0° | 150.0° |
| C28 | C27 | C16 | H46 | 154.6° | 30.0° |
| C28 | C27 | C32 | H62 | 178.8° | 179.8° |
| C32 | C27 | C28 | C31 | 2.7° | 0.3° |
| C27 | C32 | C30 | C29 | 0.7° | 0.0° |
| C27 | C32 | C30 | H62 | 180.0° | 179.9° |
| C32 | C27 | C16 | H45 | 89.2° | 29.7° |
| C32 | C27 | C16 | H46 | 30.1° | 149.6° |
| C32 | C27 | C28 | H60 | 177.3° | 179.7° |
| C27 | C32 | C30 | H61 | 179.3° | 179.7° |
| C28 | C31 | C29 | C30 | 0.8° | 0.3° |
| C28 | C31 | C29 | CL33 | 175.1° | 180.0° |
| C28 | C31 | C29 | C34 | 179.8° | 179.9° |
| C30 | C29 | C31 | C34 | 179.4° | 179.6° |
| C29 | C30 | C32 | H61 | 180.0° | 179.7° |
| C30 | C29 | C31 | CL33 | 174.3° | 179.7° |
| C30 | C29 | C34 | N35 | 46.4° | 62.1° |
| C29 | C30 | C32 | H62 | 179.3° | 179.9° |
| C31 | C29 | C30 | C32 | 0.9° | 0.3° |
| C31 | C29 | C34 | N35 | 134.2° | 118.3° |
| C29 | C31 | C28 | H60 | 177.5° | 180.0° |
| C31 | C29 | C30 | H61 | 179.1° | 180.0° |
| C34 | C29 | C30 | C32 | 178.6° | 179.9° |
| C34 | C29 | C31 | CL33 | 5.2° | 0.1° |
| C34 | C29 | C30 | H61 | 1.4° | 0.4° |
| CL33 | C31 | C28 | H60 | 7.5° | 0.0° |
| O36 | C37 | C38 | H64 | 116.6° | 114.9° |
| O36 | C37 | C38 | H63 | 116.6° | 114.9° |
| C37 | O36 | C25 | H56 | 110.1° | 86.8° |
| O36 | C37 | H64 | H63 | 129.0° | 130.5° |
| O36 | C37 | C38 | H66 | 109.2° | 86.7° |
| O36 | C37 | C38 | H65 | 122.1° | 139.6° |
| C37 | C38 | C25 | H56 | 112.5° | 88.4° |
| C38 | C37 | H64 | H63 | 129.0° | 130.6° |
| C37 | C38 | H66 | H65 | 131.5° | 134.2° |
| H47 | C17 | C18 | H48 | 53.9° | 61.3° |
| H47 | C17 | C18 | H49 | 173.8° | 178.6° |
| H47 | C17 | C22 | H55 | 179.5° | 178.6° |
| H47 | C17 | C22 | H54 | 60.7° | 61.3° |
| H48 | C18 | C19 | H50 | 50.1° | 54.8° |
| H48 | C18 | C19 | H51 | 69.6° | 65.6° |
| H49 | C18 | C19 | H50 | 170.0° | 174.9° |
| H49 | C18 | C19 | H51 | 50.3° | 54.5° |
| H52 | C21 | C22 | H55 | 178.7° | 54.5° |
| H52 | C21 | C22 | H54 | 61.4° | 65.6° |
| H53 | C21 | C22 | H55 | 60.3° | 174.7° |
| H53 | C21 | C22 | H54 | 59.6° | 54.7° |
| H56 | C25 | C38 | H66 | 131.9° | 158.5° |
| H56 | C25 | C38 | H65 | 3.1° | 24.7° |
| H58 | C26 | H57 | H59 | 120.0° | 119.9° |
| H39 | C2 | C3 | H40 | 2.3° | 0.1° |
| H61 | C30 | C32 | H62 | 0.7° | 0.2° |
| H64 | C37 | C38 | H66 | 134.2° | 158.5° |
| H64 | C37 | C38 | H65 | 5.4° | 24.7° |
| H63 | C37 | C38 | H66 | 7.5° | 28.2° |
| H63 | C37 | C38 | H65 | 121.3° | 105.5° |
