A1BHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | O40 | sing | 1.43Å | 1.46Å | |
| C39 | C37 | sing | 1.54Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| O40 | C41 | sing | 1.45Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C37 | C36 | sing | 1.54Å | 1.53Å | |
| C37 | C38 | sing | 1.58Å | 1.55Å | |
| C41 | C43 | sing | 1.53Å | 1.52Å | |
| C41 | C38 | sing | 1.52Å | 1.52Å | |
| C36 | C35 | sing | 1.55Å | 1.58Å | |
| C38 | O42 | sing | 1.43Å | 1.44Å | |
| C38 | C32 | sing | 1.52Å | 1.58Å | |
| C12 | N7 | sing | 1.47Å | 1.49Å | |
| O10 | C5 | sing | 1.43Å | 1.43Å | |
| O42 | C35 | sing | 1.45Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| O1 | C2 | sing | 1.35Å | 1.37Å | |
| O1 | C32 | sing | 1.45Å | 1.45Å | |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | O8 | doub | 1.21Å | 1.24Å | |
| N7 | C6 | sing | 1.47Å | 1.49Å | |
| N7 | S11 | sing | 1.66Å | 1.71Å | |
| C32 | C33 | sing | 1.54Å | 1.54Å | |
| C4 | C9 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| O16 | S11 | doub | 1.42Å | 1.48Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| S11 | C18 | sing | 1.76Å | 1.78Å | |
| S11 | O17 | doub | 1.42Å | 1.48Å | |
| C22 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C25 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | O24 | sing | 1.43Å | 1.44Å | |
| C21 | O24 | sing | 1.36Å | 1.36Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.09Å | 1.10Å | |
| C41 | H37 | sing | 1.09Å | 1.10Å | |
| C43 | H38 | sing | 1.09Å | 1.10Å | |
| C43 | H39 | sing | 1.09Å | 1.10Å | |
| C43 | H40 | sing | 1.09Å | 1.10Å | |
| C6 | H41 | sing | 1.09Å | 1.10Å | |
| C6 | H42 | sing | 1.09Å | 1.10Å | |
| N3 | H43 | sing | 0.97Å | 1.00Å | |
| O10 | H44 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O40 | C39 | C37 | 104.1° | 108.2° |
| C39 | O40 | C41 | 110.2° | 111.0° |
| O40 | C39 | H35 | 110.8° | 109.8° |
| O40 | C39 | H36 | 110.8° | 109.7° |
| C39 | C37 | C36 | 131.5° | 110.6° |
| C39 | C37 | C38 | 105.4° | 102.2° |
| C39 | C37 | H34 | 105.1° | 113.6° |
| C37 | C39 | H35 | 110.8° | 109.2° |
| C37 | C39 | H36 | 110.8° | 110.2° |
| C15 | C13 | C14 | 110.9° | 109.5° |
| C15 | C13 | C12 | 112.4° | 109.5° |
| C15 | C13 | H7 | 108.4° | 109.5° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H16 | 109.5° | 109.5° |
| O40 | C41 | C43 | 112.3° | 110.6° |
| O40 | C41 | C38 | 100.8° | 106.1° |
| O40 | C41 | H37 | 110.2° | 109.9° |
| C14 | C13 | C12 | 108.6° | 109.4° |
| C14 | C13 | H7 | 108.3° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C12 | N7 | 114.9° | 109.5° |
| C13 | C12 | H5 | 108.1° | 109.4° |
| C13 | C12 | H6 | 108.1° | 109.5° |
| C12 | C13 | H7 | 108.2° | 109.5° |
| C36 | C37 | C38 | 102.6° | 102.9° |
| C37 | C36 | C35 | 101.7° | 103.8° |
| C37 | C36 | H32 | 111.4° | 110.6° |
| C37 | C36 | H33 | 111.4° | 110.6° |
| C36 | C37 | H34 | 105.0° | 113.0° |
| C37 | C38 | C41 | 102.1° | 103.6° |
| C37 | C38 | O42 | 101.5° | 104.9° |
| C37 | C38 | C32 | 113.6° | 109.1° |
| C38 | C37 | H34 | 104.7° | 113.6° |
| C43 | C41 | C38 | 114.5° | 110.1° |
| C43 | C41 | H37 | 109.3° | 110.0° |
| C41 | C43 | H38 | 109.5° | 109.5° |
| C41 | C43 | H39 | 109.5° | 109.5° |
| C41 | C43 | H40 | 109.4° | 109.5° |
| C41 | C38 | O42 | 119.3° | 113.1° |
| C41 | C38 | C32 | 110.6° | 115.2° |
| C38 | C41 | H37 | 109.3° | 110.1° |
| C36 | C35 | O42 | 106.5° | 104.6° |
| C36 | C35 | C34 | 111.6° | 108.8° |
| C36 | C35 | H31 | 110.1° | 111.9° |
| C35 | C36 | H32 | 111.4° | 110.6° |
| C35 | C36 | H33 | 111.4° | 110.6° |
| O42 | C38 | C32 | 109.3° | 110.2° |
| C38 | O42 | C35 | 102.0° | 103.6° |
| C38 | C32 | O1 | 110.7° | 109.9° |
| C38 | C32 | C33 | 112.8° | 107.4° |
| C38 | C32 | H26 | 108.1° | 109.9° |
| C12 | N7 | C6 | 116.3° | 120.0° |
| C12 | N7 | S11 | 114.4° | 120.0° |
| N7 | C12 | H5 | 108.1° | 109.5° |
| N7 | C12 | H6 | 108.1° | 109.4° |
| O10 | C5 | C6 | 108.6° | 109.5° |
| O10 | C5 | C4 | 110.1° | 109.5° |
| O10 | C5 | H2 | 110.7° | 109.4° |
| C5 | O10 | H44 | 109.5° | 114.0° |
| O42 | C35 | C34 | 106.0° | 107.4° |
| O42 | C35 | H31 | 111.7° | 112.0° |
| C6 | C5 | C4 | 109.2° | 109.5° |
| C5 | C6 | N7 | 112.3° | 109.5° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C5 | C6 | H41 | 108.8° | 109.5° |
| C5 | C6 | H42 | 108.8° | 109.5° |
| C5 | C4 | N3 | 110.0° | 109.5° |
| C5 | C4 | C9 | 113.2° | 109.5° |
| C5 | C4 | H1 | 106.8° | 109.5° |
| C4 | C5 | H2 | 108.9° | 109.5° |
| C35 | C34 | C33 | 107.3° | 110.5° |
| C35 | C34 | H29 | 110.0° | 109.3° |
| C35 | C34 | H30 | 110.1° | 109.2° |
| C34 | C35 | H31 | 110.8° | 111.8° |
| C2 | O1 | C32 | 120.0° | 117.0° |
| O1 | C2 | N3 | 108.8° | 120.0° |
| O1 | C2 | O8 | 125.8° | 120.1° |
| O1 | C32 | C33 | 106.6° | 109.8° |
| O1 | C32 | H26 | 109.9° | 109.9° |
| C2 | N3 | C4 | 124.7° | 120.0° |
| N3 | C2 | O8 | 125.4° | 120.0° |
| C2 | N3 | H43 | 117.7° | 120.0° |
| N3 | C4 | C9 | 111.8° | 109.5° |
| N3 | C4 | H1 | 107.9° | 109.4° |
| C4 | N3 | H43 | 117.6° | 120.0° |
| C6 | N7 | S11 | 113.0° | 120.0° |
| N7 | C6 | H41 | 108.8° | 109.4° |
| N7 | C6 | H42 | 108.8° | 109.5° |
| N7 | S11 | O16 | 106.1° | 106.4° |
| N7 | S11 | C18 | 105.5° | 107.2° |
| N7 | S11 | O17 | 111.4° | 106.4° |
| C32 | C33 | C34 | 112.5° | 109.5° |
| C33 | C32 | H26 | 108.7° | 109.9° |
| C32 | C33 | H27 | 108.7° | 109.5° |
| C32 | C33 | H28 | 108.7° | 109.4° |
| C4 | C9 | C25 | 111.2° | 109.5° |
| C9 | C4 | H1 | 106.9° | 109.5° |
| C4 | C9 | H3 | 109.1° | 109.5° |
| C4 | C9 | H4 | 109.0° | 109.5° |
| C34 | C33 | H27 | 108.7° | 109.5° |
| C34 | C33 | H28 | 108.7° | 109.5° |
| C33 | C34 | H29 | 110.0° | 109.3° |
| C33 | C34 | H30 | 110.0° | 109.3° |
| O16 | S11 | C18 | 108.6° | 106.4° |
| O16 | S11 | O17 | 116.9° | 123.1° |
| C22 | C23 | C18 | 119.5° | 120.0° |
| C23 | C22 | C21 | 119.4° | 120.0° |
| C23 | C22 | H11 | 120.3° | 120.0° |
| C22 | C23 | H12 | 120.3° | 120.0° |
| C23 | C18 | S11 | 119.5° | 119.9° |
| C23 | C18 | C19 | 121.2° | 120.1° |
| C18 | C23 | H12 | 120.3° | 119.9° |
| C18 | S11 | O17 | 107.7° | 106.3° |
| S11 | C18 | C19 | 119.3° | 120.0° |
| C22 | C21 | O24 | 123.9° | 120.0° |
| C22 | C21 | C20 | 120.6° | 119.9° |
| C21 | C22 | H11 | 120.3° | 120.0° |
| C9 | C25 | C26 | 121.1° | 120.0° |
| C9 | C25 | C30 | 120.3° | 120.1° |
| C25 | C9 | H3 | 109.0° | 109.5° |
| C25 | C9 | H4 | 109.0° | 109.4° |
| C18 | C19 | C20 | 119.2° | 120.0° |
| C18 | C19 | H17 | 120.4° | 120.0° |
| C31 | O24 | C21 | 118.2° | 117.0° |
| O24 | C31 | H23 | 109.5° | 109.4° |
| O24 | C31 | H24 | 109.5° | 109.5° |
| O24 | C31 | H25 | 109.5° | 109.5° |
| O24 | C21 | C20 | 115.6° | 120.1° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C21 | C20 | H18 | 120.0° | 120.0° |
| C20 | C19 | H17 | 120.4° | 120.0° |
| C19 | C20 | H18 | 120.0° | 120.0° |
| C26 | C25 | C30 | 118.6° | 120.0° |
| C25 | C26 | C27 | 120.7° | 120.0° |
| C25 | C26 | H13 | 119.6° | 120.0° |
| C25 | C30 | C29 | 120.9° | 120.0° |
| C25 | C30 | H22 | 119.6° | 120.0° |
| C26 | C27 | C28 | 120.2° | 120.0° |
| C27 | C26 | H13 | 119.7° | 120.0° |
| C26 | C27 | H19 | 119.9° | 120.0° |
| C30 | C29 | C28 | 120.0° | 120.0° |
| C30 | C29 | H21 | 120.0° | 120.0° |
| C29 | C30 | H22 | 119.6° | 120.0° |
| C27 | C28 | C29 | 119.6° | 120.0° |
| C28 | C27 | H19 | 119.9° | 120.0° |
| C27 | C28 | H20 | 120.2° | 120.0° |
| C29 | C28 | H20 | 120.2° | 120.0° |
| C28 | C29 | H21 | 120.0° | 120.0° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H23 | C31 | H24 | 109.5° | 109.5° |
| H23 | C31 | H25 | 109.4° | 109.5° |
| H24 | C31 | H25 | 109.5° | 109.5° |
| H27 | C33 | H28 | 109.5° | 109.5° |
| H29 | C34 | H30 | 109.5° | 109.3° |
| H32 | C36 | H33 | 109.5° | 110.5° |
| H35 | C39 | H36 | 109.5° | 109.7° |
| H38 | C43 | H39 | 109.4° | 109.5° |
| H38 | C43 | H40 | 109.5° | 109.5° |
| H39 | C43 | H40 | 109.5° | 109.5° |
| H41 | C6 | H42 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O40 | C39 | C37 | H35 | 119.2° | 119.4° |
| O40 | C39 | C37 | H36 | 119.2° | 120.0° |
| O40 | C39 | C37 | C36 | 129.4° | 128.0° |
| O40 | C39 | C37 | C38 | 6.4° | 18.9° |
| C39 | O40 | C41 | C43 | 161.3° | 136.8° |
| C39 | O40 | C41 | C38 | 39.0° | 17.5° |
| O40 | C39 | C37 | H34 | 104.0° | 103.8° |
| O40 | C39 | H35 | H36 | 122.5° | 120.7° |
| C39 | O40 | C41 | H37 | 76.5° | 101.5° |
| C37 | C39 | O40 | C41 | 20.6° | 1.6° |
| C39 | C37 | C36 | C38 | 124.1° | 108.6° |
| C39 | C37 | C36 | H34 | 126.7° | 128.6° |
| C39 | C37 | C38 | H34 | 110.6° | 122.7° |
| C39 | C37 | C38 | C41 | 29.0° | 28.4° |
| C39 | C37 | C36 | C35 | 102.8° | 110.7° |
| C39 | C37 | C38 | O42 | 94.7° | 90.4° |
| C39 | C37 | C38 | C32 | 148.1° | 151.5° |
| C39 | C37 | C36 | H32 | 16.0° | 130.7° |
| C39 | C37 | C36 | H33 | 138.5° | 7.9° |
| C37 | C39 | H35 | H36 | 122.4° | 120.9° |
| C15 | C13 | C14 | C12 | 123.9° | 120.0° |
| C15 | C13 | C14 | H7 | 118.8° | 120.0° |
| C15 | C13 | C12 | H7 | 119.6° | 120.1° |
| C15 | C13 | C12 | N7 | 171.7° | 176.5° |
| C15 | C13 | C12 | H5 | 67.6° | 56.5° |
| C15 | C13 | C12 | H6 | 50.9° | 63.5° |
| C15 | C13 | C14 | H8 | 180.0° | 65.4° |
| C15 | C13 | C14 | H9 | 60.0° | 54.6° |
| C15 | C13 | C14 | H10 | 60.0° | 174.6° |
| C13 | C15 | H14 | H15 | 120.0° | 120.0° |
| C13 | C15 | H14 | H16 | 120.0° | 120.0° |
| C13 | C15 | H15 | H16 | 120.0° | 120.0° |
| O40 | C41 | C38 | C37 | 40.1° | 28.5° |
| O40 | C41 | C43 | C38 | 114.2° | 116.9° |
| O40 | C41 | C43 | H37 | 122.7° | 121.6° |
| O40 | C41 | C38 | H37 | 116.1° | 118.9° |
| O40 | C41 | C38 | O42 | 70.6° | 84.5° |
| O40 | C41 | C38 | C32 | 161.4° | 147.5° |
| C41 | O40 | C39 | H35 | 139.7° | 120.7° |
| C41 | O40 | C39 | H36 | 98.6° | 118.7° |
| O40 | C41 | C43 | H38 | 180.0° | 176.9° |
| O40 | C41 | C43 | H39 | 60.0° | 63.1° |
| O40 | C41 | C43 | H40 | 60.0° | 56.9° |
| C14 | C13 | C12 | H7 | 117.3° | 120.0° |
| C14 | C13 | C12 | N7 | 48.6° | 63.5° |
| C14 | C13 | C12 | H5 | 169.4° | 176.5° |
| C14 | C13 | C12 | H6 | 72.2° | 56.5° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | C15 | H14 | 180.0° | 60.0° |
| C14 | C13 | C15 | H15 | 60.0° | 180.0° |
| C14 | C13 | C15 | H16 | 60.0° | 60.0° |
| C13 | C12 | N7 | H5 | 120.8° | 120.0° |
| C13 | C12 | N7 | H6 | 120.8° | 120.1° |
| C13 | C12 | N7 | C6 | 85.2° | 64.4° |
| C13 | C12 | N7 | S11 | 140.1° | 115.7° |
| C13 | C12 | H5 | H6 | 117.5° | 120.1° |
| C12 | C13 | C14 | H8 | 56.0° | 54.6° |
| C12 | C13 | C14 | H9 | 63.9° | 174.6° |
| C12 | C13 | C14 | H10 | 176.0° | 65.4° |
| C12 | C13 | C15 | H14 | 58.3° | 60.0° |
| C12 | C13 | C15 | H15 | 178.3° | 60.0° |
| C12 | C13 | C15 | H16 | 61.7° | 179.9° |
| C36 | C37 | C38 | H34 | 109.4° | 122.5° |
| C36 | C37 | C38 | C41 | 169.0° | 143.2° |
| C37 | C36 | C35 | H32 | 118.7° | 118.6° |
| C37 | C36 | C35 | H33 | 118.8° | 118.7° |
| C36 | C37 | C38 | O42 | 45.4° | 24.4° |
| C36 | C37 | C38 | C32 | 71.9° | 93.7° |
| C37 | C36 | C35 | O42 | 8.1° | 27.8° |
| C37 | C36 | C35 | C34 | 107.1° | 86.8° |
| C37 | C36 | C35 | H31 | 129.4° | 149.2° |
| C37 | C36 | H32 | H33 | 123.6° | 122.8° |
| C36 | C37 | C39 | H35 | 10.3° | 112.6° |
| C36 | C37 | C39 | H36 | 111.4° | 8.0° |
| C37 | C38 | C41 | C43 | 161.0° | 148.2° |
| C37 | C38 | C41 | O42 | 110.8° | 113.0° |
| C37 | C38 | C41 | C32 | 121.2° | 119.0° |
| C38 | C37 | C36 | C35 | 21.3° | 2.1° |
| C37 | C38 | O42 | C32 | 120.3° | 117.3° |
| C37 | C38 | O42 | C35 | 50.4° | 42.9° |
| C37 | C38 | C32 | O1 | 56.8° | 68.9° |
| C37 | C38 | C32 | C33 | 62.6° | 50.5° |
| C37 | C38 | C32 | H26 | 177.1° | 170.0° |
| C38 | C37 | C36 | H32 | 140.1° | 120.7° |
| C38 | C37 | C36 | H33 | 97.4° | 116.5° |
| C38 | C37 | C39 | H35 | 112.8° | 138.4° |
| C38 | C37 | C39 | H36 | 125.5° | 101.0° |
| C37 | C38 | C41 | H37 | 76.0° | 90.4° |
| C43 | C41 | C38 | H37 | 123.1° | 121.4° |
| C43 | C41 | C38 | O42 | 50.2° | 35.2° |
| C43 | C41 | C38 | C32 | 77.8° | 92.8° |
| C41 | C43 | H38 | H39 | 120.0° | 120.0° |
| C41 | C43 | H38 | H40 | 120.0° | 120.0° |
| C41 | C43 | H39 | H40 | 120.0° | 120.0° |
| C41 | C38 | O42 | C32 | 128.6° | 130.5° |
| C41 | C38 | O42 | C35 | 161.5° | 155.1° |
| C41 | C38 | C32 | O1 | 57.4° | 47.0° |
| C41 | C38 | C32 | C33 | 176.8° | 166.4° |
| C41 | C38 | C32 | H26 | 63.0° | 74.1° |
| C41 | C38 | C37 | H34 | 81.6° | 94.3° |
| C38 | C41 | C43 | H38 | 65.8° | 60.0° |
| C38 | C41 | C43 | H39 | 174.2° | 180.0° |
| C38 | C41 | C43 | H40 | 54.2° | 60.0° |
| C36 | C35 | O42 | C38 | 37.0° | 44.5° |
| C36 | C35 | O42 | C34 | 118.9° | 115.5° |
| C36 | C35 | O42 | H31 | 120.3° | 121.4° |
| C36 | C35 | C34 | H31 | 123.1° | 124.0° |
| C36 | C35 | C34 | C33 | 46.3° | 50.8° |
| C36 | C35 | C34 | H29 | 166.0° | 69.5° |
| C36 | C35 | C34 | H30 | 73.3° | 171.1° |
| C35 | C36 | H32 | H33 | 123.6° | 122.7° |
| C35 | C36 | C37 | H34 | 130.6° | 120.7° |
| C38 | O42 | C35 | C34 | 81.9° | 71.0° |
| O42 | C38 | C32 | O1 | 169.4° | 176.4° |
| O42 | C38 | C32 | C33 | 50.0° | 64.2° |
| O42 | C38 | C32 | H26 | 70.3° | 55.4° |
| C38 | O42 | C35 | H31 | 157.3° | 165.9° |
| O42 | C38 | C37 | H34 | 154.8° | 146.9° |
| O42 | C38 | C41 | H37 | 173.2° | 156.6° |
| C32 | C38 | O42 | C35 | 69.9° | 74.4° |
| C38 | C32 | O1 | C2 | 100.5° | 152.0° |
| C38 | C32 | O1 | C33 | 123.1° | 117.9° |
| C38 | C32 | O1 | H26 | 119.3° | 121.1° |
| C38 | C32 | C33 | H26 | 119.9° | 119.5° |
| C38 | C32 | C33 | C34 | 37.4° | 50.6° |
| C38 | C32 | C33 | H27 | 83.1° | 69.5° |
| C38 | C32 | C33 | H28 | 157.9° | 170.6° |
| C32 | C38 | C37 | H34 | 37.5° | 28.8° |
| C32 | C38 | C41 | H37 | 45.2° | 28.6° |
| C12 | N7 | C6 | C5 | 107.2° | 82.1° |
| C12 | N7 | C6 | S11 | 135.3° | 180.0° |
| C12 | N7 | S11 | O16 | 69.1° | 23.6° |
| C12 | N7 | S11 | C18 | 46.1° | 90.0° |
| C12 | N7 | S11 | O17 | 162.7° | 156.5° |
| N7 | C12 | H5 | H6 | 117.5° | 119.9° |
| N7 | C12 | C13 | H7 | 68.7° | 56.5° |
| C12 | N7 | C6 | H41 | 132.3° | 37.9° |
| C12 | N7 | C6 | H42 | 13.2° | 157.9° |
| O10 | C5 | C6 | C4 | 120.1° | 120.0° |
| O10 | C5 | C6 | H2 | 120.8° | 120.0° |
| O10 | C5 | C4 | H2 | 121.5° | 120.0° |
| O10 | C5 | C4 | N3 | 73.2° | 65.0° |
| O10 | C5 | C6 | N7 | 163.9° | 61.4° |
| O10 | C5 | C4 | C9 | 52.6° | 55.0° |
| O10 | C5 | C4 | H1 | 169.9° | 175.1° |
| O10 | C5 | C6 | H41 | 75.6° | 178.7° |
| O10 | C5 | C6 | H42 | 43.5° | 58.6° |
| O42 | C35 | C34 | H31 | 121.4° | 123.2° |
| O42 | C35 | C34 | C33 | 69.2° | 61.9° |
| O42 | C35 | C34 | H29 | 50.5° | 177.8° |
| O42 | C35 | C34 | H30 | 171.1° | 58.3° |
| O42 | C35 | C36 | H32 | 110.6° | 146.4° |
| O42 | C35 | C36 | H33 | 126.9° | 90.9° |
| C6 | C5 | C4 | H2 | 119.3° | 120.0° |
| C6 | C5 | C4 | N3 | 167.7° | 175.0° |
| C5 | C6 | N7 | H41 | 120.4° | 120.0° |
| C5 | C6 | N7 | H42 | 120.4° | 120.0° |
| C5 | C6 | N7 | S11 | 117.5° | 97.8° |
| C6 | C5 | C4 | C9 | 66.5° | 65.0° |
| C6 | C5 | C4 | H1 | 50.8° | 55.1° |
| C5 | C6 | H41 | H42 | 118.7° | 120.0° |
| C6 | C5 | O10 | H44 | 180.0° | 60.0° |
| C5 | C4 | N3 | C2 | 127.4° | 155.0° |
| C5 | C4 | N3 | C9 | 126.6° | 120.0° |
| C5 | C4 | N3 | H1 | 116.1° | 119.9° |
| C4 | C5 | C6 | N7 | 76.0° | 178.6° |
| C5 | C4 | C9 | H1 | 117.3° | 120.0° |
| C5 | C4 | C9 | C25 | 176.8° | 175.0° |
| C5 | C4 | C9 | H3 | 56.6° | 65.0° |
| C5 | C4 | C9 | H4 | 62.9° | 55.0° |
| C4 | C5 | C6 | H41 | 44.5° | 58.7° |
| C4 | C5 | C6 | H42 | 163.5° | 61.4° |
| C5 | C4 | N3 | H43 | 52.6° | 25.1° |
| C4 | C5 | O10 | H44 | 60.5° | 60.0° |
| C35 | C34 | C33 | C32 | 46.3° | 51.2° |
| C35 | C34 | C33 | H29 | 119.6° | 120.3° |
| C35 | C34 | C33 | H30 | 119.7° | 120.2° |
| C35 | C34 | C33 | H27 | 74.1° | 68.8° |
| C35 | C34 | C33 | H28 | 166.8° | 171.2° |
| C35 | C34 | H29 | H30 | 121.0° | 119.4° |
| C34 | C35 | C36 | H32 | 134.1° | 31.8° |
| C34 | C35 | C36 | H33 | 11.6° | 154.5° |
| O1 | C2 | N3 | O8 | 179.3° | 179.7° |
| O1 | C2 | N3 | C4 | 155.6° | 179.7° |
| C2 | O1 | C32 | C33 | 136.4° | 90.0° |
| C2 | O1 | C32 | H26 | 18.8° | 31.0° |
| O1 | C2 | N3 | H43 | 24.4° | 0.3° |
| C32 | O1 | C2 | N3 | 163.4° | 179.7° |
| C32 | O1 | C2 | O8 | 17.3° | 0.0° |
| O1 | C32 | C33 | H26 | 118.4° | 121.0° |
| O1 | C32 | C33 | C34 | 159.2° | 170.0° |
| O1 | C32 | C33 | H27 | 38.7° | 50.0° |
| O1 | C32 | C33 | H28 | 80.4° | 70.0° |
| C2 | N3 | C4 | H43 | 180.0° | 179.9° |
| C2 | N3 | C4 | C9 | 106.0° | 85.0° |
| C2 | N3 | C4 | H1 | 11.3° | 35.1° |
| C4 | N3 | C2 | O8 | 25.1° | 0.1° |
| N3 | C4 | C9 | H1 | 117.9° | 119.9° |
| N3 | C4 | C9 | C25 | 51.9° | 65.0° |
| N3 | C4 | C5 | H2 | 48.3° | 54.9° |
| N3 | C4 | C9 | H3 | 68.3° | 55.0° |
| N3 | C4 | C9 | H4 | 172.2° | 175.0° |
| O8 | C2 | N3 | H43 | 154.9° | 180.0° |
| C6 | N7 | S11 | O16 | 154.8° | 156.4° |
| C6 | N7 | S11 | C18 | 90.1° | 90.0° |
| C6 | N7 | S11 | O17 | 26.6° | 23.5° |
| N7 | C6 | C5 | H2 | 43.1° | 58.6° |
| C6 | N7 | C12 | H5 | 35.5° | 55.6° |
| C6 | N7 | C12 | H6 | 154.0° | 175.6° |
| N7 | C6 | H41 | H42 | 118.7° | 120.0° |
| N7 | S11 | O16 | C18 | 113.0° | 114.1° |
| N7 | S11 | O16 | O17 | 124.9° | 123.0° |
| N7 | S11 | C18 | C23 | 92.0° | 89.7° |
| N7 | S11 | C18 | O17 | 119.1° | 113.5° |
| N7 | S11 | C18 | C19 | 88.6° | 89.9° |
| S11 | N7 | C12 | H5 | 99.1° | 124.4° |
| S11 | N7 | C12 | H6 | 19.3° | 4.4° |
| S11 | N7 | C6 | H41 | 2.9° | 142.2° |
| S11 | N7 | C6 | H42 | 122.0° | 22.2° |
| C32 | C33 | C34 | H27 | 120.5° | 120.0° |
| C32 | C33 | C34 | H28 | 120.5° | 120.0° |
| C32 | C33 | H27 | H28 | 118.6° | 120.0° |
| C32 | C33 | C34 | H29 | 73.3° | 171.5° |
| C32 | C33 | C34 | H30 | 166.0° | 69.0° |
| C4 | C9 | C25 | H3 | 120.2° | 120.1° |
| C4 | C9 | C25 | H4 | 120.3° | 120.0° |
| C4 | C9 | C25 | C26 | 96.9° | 90.0° |
| C4 | C9 | C25 | C30 | 81.8° | 90.2° |
| C9 | C4 | C5 | H2 | 174.1° | 175.0° |
| C4 | C9 | H3 | H4 | 119.2° | 120.0° |
| C9 | C4 | N3 | H43 | 74.0° | 94.9° |
| C34 | C33 | C32 | H26 | 82.5° | 69.0° |
| C34 | C33 | H27 | H28 | 118.6° | 120.0° |
| C33 | C34 | H29 | H30 | 121.0° | 119.5° |
| C33 | C34 | C35 | H31 | 169.4° | 174.9° |
| O16 | S11 | C18 | C23 | 21.4° | 23.9° |
| O16 | S11 | C18 | O17 | 127.5° | 132.9° |
| O16 | S11 | C18 | C19 | 158.0° | 156.5° |
| C22 | C23 | C18 | H12 | 180.0° | 179.9° |
| C22 | C23 | C18 | S11 | 179.8° | 179.7° |
| C23 | C22 | C21 | H11 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 0.4° | 0.1° |
| C23 | C22 | C21 | O24 | 179.8° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C18 | S11 | C19 | 179.4° | 179.6° |
| C23 | C18 | S11 | O17 | 148.9° | 156.8° |
| C18 | C23 | C22 | C21 | 0.0° | 0.1° |
| C23 | C18 | C19 | C20 | 0.6° | 0.0° |
| C18 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C18 | C19 | H17 | 179.4° | 179.9° |
| S11 | C18 | C19 | C20 | 180.0° | 179.7° |
| S11 | C18 | C23 | H12 | 0.2° | 0.4° |
| S11 | C18 | C19 | H17 | 0.0° | 0.3° |
| O17 | S11 | C18 | C19 | 30.6° | 23.6° |
| C22 | C21 | O24 | C31 | 3.3° | 0.0° |
| C22 | C21 | O24 | C20 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | H18 | 180.0° | 179.9° |
| C9 | C25 | C26 | C30 | 178.7° | 179.7° |
| C9 | C25 | C26 | C27 | 179.3° | 180.0° |
| C9 | C25 | C30 | C29 | 179.5° | 179.8° |
| C25 | C9 | C4 | H1 | 65.9° | 54.9° |
| C25 | C9 | H3 | H4 | 119.2° | 119.9° |
| C9 | C25 | C26 | H13 | 0.7° | 0.0° |
| C9 | C25 | C30 | H22 | 0.5° | 0.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C23 | H12 | 179.6° | 180.0° |
| C18 | C19 | C20 | H18 | 179.7° | 180.0° |
| C31 | O24 | C21 | C20 | 176.7° | 180.0° |
| O24 | C31 | H23 | H24 | 120.0° | 120.0° |
| O24 | C31 | H23 | H25 | 120.0° | 120.0° |
| O24 | C31 | H24 | H25 | 120.0° | 120.0° |
| O24 | C21 | C20 | C19 | 180.0° | 180.0° |
| O24 | C21 | C22 | H11 | 0.2° | 0.0° |
| O24 | C21 | C20 | H18 | 0.1° | 0.1° |
| C21 | O24 | C31 | H23 | 180.0° | 60.0° |
| C21 | O24 | C31 | H24 | 60.0° | 60.0° |
| C21 | O24 | C31 | H25 | 60.0° | 180.0° |
| C21 | C20 | C19 | H18 | 180.0° | 179.9° |
| C20 | C21 | C22 | H11 | 179.8° | 180.0° |
| C21 | C20 | C19 | H17 | 179.6° | 180.0° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C26 | C25 | C30 | C29 | 0.8° | 0.5° |
| C25 | C26 | C27 | C28 | 0.2° | NaN° |
| C26 | C25 | C9 | H3 | 23.4° | 30.0° |
| C26 | C25 | C9 | H4 | 142.9° | 150.0° |
| C25 | C26 | C27 | H19 | 179.8° | 179.9° |
| C26 | C25 | C30 | H22 | 179.2° | 179.7° |
| C30 | C25 | C26 | C27 | 0.6° | 0.3° |
| C25 | C30 | C29 | H22 | 180.0° | 179.8° |
| C25 | C30 | C29 | C28 | 0.7° | 0.4° |
| C30 | C25 | C9 | H3 | 157.9° | 149.7° |
| C30 | C25 | C9 | H4 | 38.4° | 29.8° |
| C30 | C25 | C26 | H13 | 179.4° | 179.7° |
| C25 | C30 | C29 | H21 | 179.3° | 179.7° |
| C26 | C27 | C28 | H19 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.1° |
| C26 | C27 | C28 | H20 | 179.9° | 180.0° |
| C30 | C29 | C28 | C27 | 0.3° | 0.1° |
| C30 | C29 | C28 | H21 | 180.0° | 179.9° |
| C30 | C29 | C28 | H20 | 179.7° | 179.8° |
| C27 | C28 | C29 | H20 | 180.0° | 179.9° |
| C28 | C27 | C26 | H13 | 179.8° | 180.0° |
| C27 | C28 | C29 | H21 | 179.7° | 180.0° |
| C29 | C28 | C27 | H19 | 179.9° | 180.0° |
| C28 | C29 | C30 | H22 | 179.4° | 179.8° |
| H1 | C4 | C5 | H2 | 68.6° | 65.0° |
| H1 | C4 | C9 | H3 | 173.8° | 175.0° |
| H1 | C4 | C9 | H4 | 54.3° | 65.0° |
| H1 | C4 | N3 | H43 | 168.7° | 145.0° |
| H2 | C5 | C6 | H41 | 163.6° | 61.4° |
| H2 | C5 | C6 | H42 | 77.3° | 178.6° |
| H2 | C5 | O10 | H44 | 60.0° | 180.0° |
| H5 | C12 | C13 | H7 | 52.0° | 63.5° |
| H6 | C12 | C13 | H7 | 170.5° | 176.5° |
| H7 | C13 | C14 | H8 | 61.2° | 174.6° |
| H7 | C13 | C14 | H9 | 178.8° | 65.4° |
| H7 | C13 | C14 | H10 | 58.8° | 54.6° |
| H7 | C13 | C15 | H14 | 61.3° | 180.0° |
| H7 | C13 | C15 | H15 | 58.7° | 60.0° |
| H7 | C13 | C15 | H16 | 178.7° | 60.0° |
| H8 | C14 | H9 | H10 | 120.0° | 119.9° |
| H11 | C22 | C23 | H12 | 0.0° | 0.1° |
| H13 | C26 | C27 | H19 | 0.2° | 0.1° |
| H14 | C15 | H15 | H16 | 120.0° | 119.9° |
| H17 | C19 | C20 | H18 | 0.3° | 0.1° |
| H19 | C27 | C28 | H20 | 0.1° | 0.1° |
| H20 | C28 | C29 | H21 | 0.3° | 0.1° |
| H21 | C29 | C30 | H22 | 0.6° | 0.1° |
| H23 | C31 | H24 | H25 | 120.0° | 120.0° |
| H26 | C32 | C33 | H27 | 157.1° | 171.0° |
| H26 | C32 | C33 | H28 | 38.0° | 51.0° |
| H27 | C33 | C34 | H29 | 166.2° | 51.5° |
| H27 | C33 | C34 | H30 | 45.6° | 171.0° |
| H28 | C33 | C34 | H29 | 47.2° | 68.5° |
| H28 | C33 | C34 | H30 | 73.5° | 51.0° |
| H29 | C34 | C35 | H31 | 70.9° | 54.6° |
| H30 | C34 | C35 | H31 | 49.8° | 64.9° |
| H31 | C35 | C36 | H32 | 10.7° | 92.2° |
| H31 | C35 | C36 | H33 | 111.9° | 30.5° |
| H32 | C36 | C37 | H34 | 110.7° | 2.1° |
| H33 | C36 | C37 | H34 | 11.8° | 120.6° |
| H34 | C37 | C39 | H35 | 136.9° | 15.7° |
| H34 | C37 | C39 | H36 | 15.2° | 136.2° |
| H37 | C41 | C43 | H38 | 57.2° | 61.5° |
| H37 | C41 | C43 | H39 | 62.7° | 58.5° |
| H37 | C41 | C43 | H40 | 177.3° | 178.5° |
| H38 | C43 | H39 | H40 | 120.0° | 120.0° |
