A1BHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | O24 | sing | 1.43Å | 1.43Å | |
| O24 | C21 | sing | 1.36Å | 1.36Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | S11 | sing | 1.76Å | 1.77Å | |
| C6 | N7 | sing | 1.46Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O10 | C5 | sing | 1.43Å | 1.43Å | |
| C12 | N7 | sing | 1.46Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| N7 | S11 | sing | 1.66Å | 1.70Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| S11 | O17 | doub | 1.42Å | 1.48Å | |
| S11 | O16 | doub | 1.42Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C9 | C4 | sing | 1.53Å | 1.54Å | |
| C9 | C25 | sing | 1.51Å | 1.51Å | |
| C4 | N3 | sing | 1.47Å | 1.46Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | O8 | doub | 1.22Å | 1.23Å | |
| C2 | O1 | sing | 1.35Å | 1.36Å | |
| O1 | C32 | sing | 1.45Å | 1.45Å | |
| C43 | C41 | sing | 1.53Å | 1.52Å | |
| C41 | C38 | sing | 1.52Å | 1.54Å | |
| C41 | O40 | sing | 1.44Å | 1.46Å | |
| C32 | C38 | sing | 1.52Å | 1.59Å | |
| C32 | C33 | sing | 1.54Å | 1.53Å | |
| O42 | C38 | sing | 1.44Å | 1.43Å | |
| O42 | C35 | sing | 1.45Å | 1.48Å | |
| C38 | C37 | sing | 1.56Å | 1.55Å | |
| C34 | C33 | sing | 1.53Å | 1.54Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.55Å | 1.58Å | |
| O40 | C39 | sing | 1.45Å | 1.45Å | |
| C37 | C39 | sing | 1.55Å | 1.51Å | |
| C37 | C36 | sing | 1.54Å | 1.52Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C39 | H31 | sing | 1.09Å | 1.10Å | |
| C39 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C41 | H34 | sing | 1.09Å | 1.10Å | |
| C43 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C43 | H37 | sing | 1.09Å | 1.10Å | |
| C5 | H38 | sing | 1.09Å | 1.10Å | |
| C6 | H39 | sing | 1.09Å | 1.10Å | |
| C6 | H40 | sing | 1.09Å | 1.10Å | |
| C9 | H41 | sing | 1.09Å | 1.10Å | |
| C9 | 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) |
| C31 | O24 | C21 | 118.4° | 117.0° |
| O24 | C31 | H19 | 109.5° | 109.5° |
| O24 | C31 | H20 | 109.4° | 109.4° |
| O24 | C31 | H21 | 109.5° | 109.5° |
| O24 | C21 | C20 | 115.6° | 120.0° |
| O24 | C21 | C22 | 124.1° | 120.1° |
| C20 | C21 | C22 | 120.3° | 119.9° |
| C21 | C20 | C19 | 120.2° | 119.9° |
| C21 | C20 | H11 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.6° | 119.9° |
| C21 | C22 | H12 | 120.2° | 120.0° |
| C20 | C19 | C18 | 119.2° | 120.1° |
| C20 | C19 | H10 | 120.4° | 119.9° |
| C19 | C20 | H11 | 119.9° | 120.1° |
| C19 | C18 | C23 | 121.1° | 120.1° |
| C19 | C18 | S11 | 119.8° | 119.9° |
| C18 | C19 | H10 | 120.4° | 120.0° |
| C22 | C23 | C18 | 119.7° | 120.1° |
| C23 | C22 | H12 | 120.2° | 120.1° |
| C22 | C23 | H13 | 120.2° | 120.0° |
| C23 | C18 | S11 | 119.1° | 119.9° |
| C18 | C23 | H13 | 120.2° | 120.0° |
| C18 | S11 | N7 | 106.3° | 107.2° |
| C18 | S11 | O17 | 108.0° | 106.4° |
| C18 | S11 | O16 | 108.0° | 106.4° |
| N7 | C6 | C5 | 112.3° | 109.5° |
| C6 | N7 | C12 | 116.7° | 120.0° |
| C6 | N7 | S11 | 112.8° | 120.0° |
| N7 | C6 | H39 | 108.7° | 109.5° |
| N7 | C6 | H40 | 108.8° | 109.4° |
| C6 | C5 | O10 | 108.8° | 109.5° |
| C6 | C5 | C4 | 110.1° | 109.5° |
| C6 | C5 | H38 | 108.7° | 109.5° |
| C5 | C6 | H39 | 108.8° | 109.5° |
| C5 | C6 | H40 | 108.7° | 109.4° |
| O10 | C5 | C4 | 110.6° | 109.5° |
| O10 | C5 | H38 | 110.1° | 109.5° |
| C5 | O10 | H44 | 109.5° | 114.0° |
| N7 | C12 | C13 | 114.2° | 109.5° |
| C12 | N7 | S11 | 115.6° | 120.0° |
| N7 | C12 | H1 | 108.3° | 109.5° |
| N7 | C12 | H2 | 108.3° | 109.5° |
| C12 | C13 | C15 | 113.2° | 109.5° |
| C12 | C13 | C14 | 108.3° | 109.5° |
| C13 | C12 | H1 | 108.3° | 109.5° |
| C13 | C12 | H2 | 108.3° | 109.5° |
| C12 | C13 | H3 | 108.0° | 109.5° |
| N7 | S11 | O17 | 111.1° | 106.4° |
| N7 | S11 | O16 | 106.2° | 106.4° |
| C15 | C13 | C14 | 110.9° | 109.5° |
| C15 | C13 | H3 | 108.2° | 109.4° |
| C13 | C15 | H7 | 109.5° | 109.4° |
| C13 | C15 | H8 | 109.5° | 109.5° |
| C13 | C15 | H9 | 109.5° | 109.5° |
| C5 | C4 | C9 | 113.1° | 109.5° |
| C5 | C4 | N3 | 110.1° | 109.5° |
| C5 | C4 | H33 | 106.5° | 109.5° |
| C4 | C5 | H38 | 108.5° | 109.5° |
| O17 | S11 | O16 | 116.7° | 123.1° |
| C14 | C13 | H3 | 108.1° | 109.5° |
| C13 | C14 | H4 | 109.5° | 109.5° |
| C13 | C14 | H5 | 109.4° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C4 | C9 | C25 | 112.0° | 109.5° |
| C9 | C4 | N3 | 112.5° | 109.4° |
| C9 | C4 | H33 | 106.7° | 109.4° |
| C4 | C9 | H41 | 108.8° | 109.5° |
| C4 | C9 | H42 | 108.8° | 109.5° |
| C9 | C25 | C26 | 121.1° | 120.0° |
| C9 | C25 | C30 | 120.4° | 120.0° |
| C25 | C9 | H41 | 108.9° | 109.4° |
| C25 | C9 | H42 | 108.8° | 109.5° |
| C4 | N3 | C2 | 125.0° | 120.0° |
| N3 | C4 | H33 | 107.6° | 109.5° |
| C4 | N3 | H43 | 117.5° | 120.0° |
| C26 | C25 | C30 | 118.5° | 120.0° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C25 | C26 | H14 | 119.6° | 120.0° |
| C25 | C30 | C29 | 120.8° | 120.1° |
| C25 | C30 | H18 | 119.6° | 120.0° |
| N3 | C2 | O8 | 126.1° | 120.0° |
| N3 | C2 | O1 | 109.3° | 120.0° |
| C2 | N3 | H43 | 117.5° | 120.0° |
| C26 | C27 | C28 | 120.1° | 120.0° |
| C27 | C26 | H14 | 119.6° | 120.0° |
| C26 | C27 | H15 | 120.0° | 120.0° |
| C30 | C29 | C28 | 120.1° | 120.0° |
| C30 | C29 | H17 | 119.9° | 120.1° |
| C29 | C30 | H18 | 119.6° | 119.9° |
| C27 | C28 | C29 | 119.6° | 120.0° |
| C28 | C27 | H15 | 119.9° | 120.0° |
| C27 | C28 | H16 | 120.2° | 120.0° |
| C29 | C28 | H16 | 120.2° | 120.0° |
| C28 | C29 | H17 | 120.0° | 120.0° |
| O8 | C2 | O1 | 124.6° | 120.1° |
| C2 | O1 | C32 | 119.1° | 117.0° |
| O1 | C32 | C38 | 109.9° | 109.9° |
| O1 | C32 | C33 | 105.5° | 109.9° |
| O1 | C32 | H22 | 110.5° | 110.0° |
| C43 | C41 | C38 | 115.6° | 109.9° |
| C43 | C41 | O40 | 111.6° | 109.9° |
| C43 | C41 | H34 | 108.2° | 110.0° |
| C41 | C43 | H35 | 109.5° | 109.5° |
| C41 | C43 | H36 | 109.4° | 109.5° |
| C41 | C43 | H37 | 109.5° | 109.5° |
| C38 | C41 | O40 | 104.2° | 107.2° |
| C41 | C38 | C32 | 111.0° | 115.5° |
| C41 | C38 | O42 | 119.1° | 111.9° |
| C41 | C38 | C37 | 103.3° | 104.7° |
| C38 | C41 | H34 | 108.0° | 109.9° |
| C41 | O40 | C39 | 110.8° | 107.2° |
| O40 | C41 | H34 | 109.0° | 109.9° |
| C38 | C32 | C33 | 113.0° | 107.0° |
| C32 | C38 | O42 | 108.3° | 109.9° |
| C32 | C38 | C37 | 114.0° | 109.0° |
| C38 | C32 | H22 | 108.7° | 109.9° |
| C32 | C33 | C34 | 111.7° | 109.7° |
| C33 | C32 | H22 | 109.3° | 110.0° |
| C32 | C33 | H23 | 108.9° | 109.5° |
| C32 | C33 | H24 | 108.9° | 109.4° |
| C38 | O42 | C35 | 102.3° | 103.8° |
| O42 | C38 | C37 | 100.9° | 105.2° |
| O42 | C35 | C34 | 106.2° | 107.3° |
| O42 | C35 | C36 | 106.4° | 104.0° |
| O42 | C35 | H27 | 112.0° | 112.5° |
| C38 | C37 | C39 | 103.1° | 100.7° |
| C38 | C37 | C36 | 102.5° | 103.4° |
| C38 | C37 | H30 | 105.8° | 114.3° |
| C33 | C34 | C35 | 106.5° | 110.9° |
| C34 | C33 | H23 | 108.9° | 109.4° |
| C34 | C33 | H24 | 108.9° | 109.4° |
| C33 | C34 | H25 | 110.2° | 109.2° |
| C33 | C34 | H26 | 110.2° | 109.1° |
| C34 | C35 | C36 | 110.5° | 108.9° |
| C35 | C34 | H25 | 110.2° | 109.2° |
| C35 | C34 | H26 | 110.2° | 109.2° |
| C34 | C35 | H27 | 111.2° | 111.8° |
| C35 | C36 | C37 | 101.5° | 103.7° |
| C36 | C35 | H27 | 110.5° | 111.9° |
| C35 | C36 | H28 | 111.4° | 110.6° |
| C35 | C36 | H29 | 111.4° | 110.6° |
| O40 | C39 | C37 | 101.0° | 103.1° |
| O40 | C39 | H31 | 111.6° | 110.7° |
| O40 | C39 | H32 | 111.6° | 110.8° |
| C39 | C37 | C36 | 130.9° | 111.1° |
| C39 | C37 | H30 | 106.2° | 113.2° |
| C37 | C39 | H31 | 111.5° | 110.7° |
| C37 | C39 | H32 | 111.5° | 110.7° |
| C37 | C36 | H28 | 111.4° | 110.5° |
| C37 | C36 | H29 | 111.4° | 110.7° |
| C36 | C37 | H30 | 106.1° | 113.1° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H19 | C31 | H20 | 109.5° | 109.5° |
| H19 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H23 | C33 | H24 | 109.5° | 109.4° |
| H25 | C34 | H26 | 109.5° | 109.2° |
| H28 | C36 | H29 | 109.5° | 110.5° |
| H31 | C39 | H32 | 109.5° | 110.6° |
| H35 | C43 | H36 | 109.5° | 109.5° |
| H35 | C43 | H37 | 109.5° | 109.4° |
| H36 | C43 | H37 | 109.5° | 109.4° |
| H39 | C6 | H40 | 109.5° | 109.5° |
| H41 | C9 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | O24 | C21 | C20 | 177.5° | 180.0° |
| C31 | O24 | C21 | C22 | 2.4° | 0.1° |
| O24 | C31 | H19 | H20 | 120.0° | 120.0° |
| O24 | C31 | H19 | H21 | 120.0° | 120.0° |
| O24 | C31 | H20 | H21 | 120.0° | 120.0° |
| O24 | C21 | C20 | C22 | 179.9° | 179.9° |
| O24 | C21 | C20 | C19 | 179.9° | 179.9° |
| O24 | C21 | C22 | C23 | 179.7° | 180.0° |
| O24 | C21 | C20 | H11 | 0.1° | 0.0° |
| O24 | C21 | C22 | H12 | 0.3° | 0.1° |
| C21 | O24 | C31 | H19 | 180.0° | 60.0° |
| C21 | O24 | C31 | H20 | 60.0° | 60.0° |
| C21 | O24 | C31 | H21 | 60.0° | 180.0° |
| C21 | C20 | C19 | H11 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.1° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | H10 | 179.6° | 180.0° |
| C20 | C21 | C22 | H12 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.0° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C21 | C22 | C23 | H13 | 179.9° | 179.8° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.6° | 0.1° |
| C20 | C19 | C18 | S11 | 179.8° | 179.7° |
| C19 | C18 | C23 | C22 | 0.5° | 0.0° |
| C19 | C18 | C23 | S11 | 179.2° | 179.8° |
| C19 | C18 | S11 | N7 | 89.8° | 89.8° |
| C19 | C18 | S11 | O17 | 29.4° | 156.7° |
| C19 | C18 | S11 | O16 | 156.5° | 23.8° |
| C18 | C19 | C20 | H11 | 179.6° | 180.0° |
| C19 | C18 | C23 | H13 | 179.5° | 179.8° |
| C22 | C23 | C18 | H13 | 180.0° | 179.8° |
| C22 | C23 | C18 | S11 | 179.7° | 179.8° |
| C23 | C18 | S11 | N7 | 91.0° | 90.0° |
| C23 | C18 | S11 | O17 | 149.7° | 23.5° |
| C23 | C18 | S11 | O16 | 22.7° | 156.5° |
| C23 | C18 | C19 | H10 | 179.3° | 180.0° |
| C18 | C23 | C22 | H12 | 179.9° | 180.0° |
| C18 | S11 | N7 | C6 | 89.8° | 90.0° |
| C18 | S11 | N7 | C12 | 48.1° | 90.0° |
| C18 | S11 | N7 | O17 | 117.2° | 113.6° |
| C18 | S11 | N7 | O16 | 114.9° | 113.5° |
| C18 | S11 | O17 | O16 | 121.8° | 123.0° |
| S11 | C18 | C19 | H10 | 0.2° | 0.2° |
| S11 | C18 | C23 | H13 | 0.3° | 0.0° |
| N7 | C6 | C5 | H39 | 120.4° | 120.1° |
| N7 | C6 | C5 | H40 | 120.4° | 119.9° |
| N7 | C6 | C5 | O10 | 166.6° | 65.0° |
| C6 | N7 | C12 | S11 | 136.2° | 180.0° |
| C6 | N7 | C12 | C13 | 84.8° | 87.0° |
| N7 | C6 | C5 | C4 | 72.0° | 175.0° |
| C6 | N7 | S11 | O17 | 27.4° | 23.6° |
| C6 | N7 | S11 | O16 | 155.4° | 156.5° |
| C6 | N7 | C12 | H1 | 154.5° | 33.0° |
| C6 | N7 | C12 | H2 | 35.9° | 153.0° |
| N7 | C6 | C5 | H38 | 46.7° | 55.0° |
| N7 | C6 | H39 | H40 | 118.7° | 120.0° |
| C6 | C5 | O10 | C4 | 121.0° | 120.0° |
| C6 | C5 | O10 | H38 | 119.1° | 120.0° |
| C5 | C6 | N7 | C12 | 104.7° | 82.7° |
| C5 | C6 | N7 | S11 | 117.9° | 97.3° |
| C6 | C5 | C4 | H38 | 118.8° | 120.0° |
| C6 | C5 | C4 | C9 | 65.9° | 65.0° |
| C6 | C5 | C4 | N3 | 167.4° | 175.0° |
| C6 | C5 | C4 | H33 | 50.9° | 55.0° |
| C5 | C6 | H39 | H40 | 118.7° | 120.0° |
| C6 | C5 | O10 | H44 | 180.0° | 60.0° |
| O10 | C5 | C4 | H38 | 120.9° | 120.0° |
| O10 | C5 | C4 | C9 | 54.4° | 55.0° |
| O10 | C5 | C4 | N3 | 72.4° | 65.0° |
| O10 | C5 | C4 | H33 | 171.2° | 175.0° |
| O10 | C5 | C6 | H39 | 46.2° | 175.0° |
| O10 | C5 | C6 | H40 | 72.9° | 55.0° |
| N7 | C12 | C13 | H1 | 120.7° | 120.0° |
| N7 | C12 | C13 | H2 | 120.7° | 120.0° |
| N7 | C12 | C13 | C15 | 167.3° | 65.6° |
| C12 | N7 | S11 | O17 | 165.4° | 156.5° |
| C12 | N7 | S11 | O16 | 66.7° | 23.5° |
| N7 | C12 | C13 | C14 | 43.9° | 174.3° |
| N7 | C12 | H1 | H2 | 117.8° | 120.0° |
| N7 | C12 | C13 | H3 | 72.9° | 54.3° |
| C12 | N7 | C6 | H39 | 15.8° | 37.3° |
| C12 | N7 | C6 | H40 | 134.9° | 157.3° |
| C13 | C12 | N7 | S11 | 139.0° | 93.0° |
| C12 | C13 | C15 | C14 | 121.9° | 120.0° |
| C12 | C13 | C15 | H3 | 119.7° | 120.0° |
| C12 | C13 | C14 | H3 | 116.8° | 120.0° |
| C13 | C12 | H1 | H2 | 117.9° | 119.9° |
| C12 | C13 | C14 | H4 | 180.0° | 60.0° |
| C12 | C13 | C14 | H5 | 60.0° | 180.0° |
| C12 | C13 | C14 | H6 | 60.0° | 60.0° |
| C12 | C13 | C15 | H7 | 180.0° | 52.4° |
| C12 | C13 | C15 | H8 | 60.0° | 67.6° |
| C12 | C13 | C15 | H9 | 60.0° | 172.4° |
| N7 | S11 | O17 | O16 | 122.0° | 122.9° |
| S11 | N7 | C12 | H1 | 18.3° | 147.0° |
| S11 | N7 | C12 | H2 | 100.3° | 27.0° |
| S11 | N7 | C6 | H39 | 121.7° | 142.7° |
| S11 | N7 | C6 | H40 | 2.5° | 22.7° |
| C15 | C13 | C14 | H3 | 118.4° | 120.0° |
| C15 | C13 | C12 | H1 | 46.6° | 54.4° |
| C15 | C13 | C12 | H2 | 72.0° | 174.3° |
| C15 | C13 | C14 | H4 | 55.2° | 60.0° |
| C15 | C13 | C14 | H5 | 175.3° | 59.9° |
| C15 | C13 | C14 | H6 | 64.8° | 180.0° |
| C13 | C15 | H7 | H8 | 120.0° | 120.0° |
| C13 | C15 | H7 | H9 | 120.0° | 120.1° |
| C13 | C15 | H8 | H9 | 120.0° | 120.1° |
| C5 | C4 | C9 | N3 | 125.5° | 120.0° |
| C5 | C4 | C9 | H33 | 116.8° | 120.0° |
| C5 | C4 | C9 | C25 | 178.7° | 175.0° |
| C5 | C4 | N3 | H33 | 115.7° | 120.0° |
| C5 | C4 | N3 | C2 | 126.1° | 155.0° |
| C4 | C5 | C6 | H39 | 167.6° | 55.0° |
| C4 | C5 | C6 | H40 | 48.5° | 65.0° |
| C5 | C4 | C9 | H41 | 58.3° | 55.0° |
| C5 | C4 | C9 | H42 | 61.0° | 65.0° |
| C5 | C4 | N3 | H43 | 53.9° | 25.0° |
| C4 | C5 | O10 | H44 | 59.0° | 60.0° |
| C14 | C13 | C12 | H1 | 76.8° | 65.6° |
| C14 | C13 | C12 | H2 | 164.6° | 54.3° |
| C13 | C14 | H4 | H5 | 120.0° | 120.0° |
| C13 | C14 | H4 | H6 | 120.0° | 120.0° |
| C13 | C14 | H5 | H6 | 120.0° | 120.0° |
| C14 | C13 | C15 | H7 | 58.1° | 67.7° |
| C14 | C13 | C15 | H8 | 61.9° | 172.4° |
| C14 | C13 | C15 | H9 | 178.1° | 52.4° |
| C4 | C9 | C25 | H41 | 120.4° | 120.0° |
| C4 | C9 | C25 | H42 | 120.4° | 120.1° |
| C9 | C4 | N3 | H33 | 117.2° | 119.9° |
| C4 | C9 | C25 | C26 | 94.5° | 90.0° |
| C4 | C9 | C25 | C30 | 84.3° | 90.2° |
| C9 | C4 | N3 | C2 | 106.8° | 85.0° |
| C9 | C4 | C5 | H38 | 175.2° | 175.0° |
| C4 | C9 | H41 | H42 | 118.9° | 120.0° |
| C9 | C4 | N3 | H43 | 73.2° | 95.1° |
| C25 | C9 | C4 | N3 | 53.2° | 65.0° |
| C9 | C25 | C26 | C30 | 178.9° | 179.8° |
| C9 | C25 | C26 | C27 | 179.5° | 179.8° |
| C9 | C25 | C30 | C29 | 179.6° | 179.7° |
| C9 | C25 | C26 | H14 | 0.5° | 0.3° |
| C9 | C25 | C30 | H18 | 0.4° | 0.2° |
| C25 | C9 | C4 | H33 | 64.5° | 54.9° |
| C25 | C9 | H41 | H42 | 118.9° | 120.0° |
| C4 | N3 | C2 | H43 | 180.0° | 179.9° |
| C4 | N3 | C2 | O8 | 6.4° | 0.1° |
| C4 | N3 | C2 | O1 | 174.0° | 180.0° |
| N3 | C4 | C5 | H38 | 48.5° | 55.0° |
| N3 | C4 | C9 | H41 | 67.1° | 175.0° |
| N3 | C4 | C9 | H42 | 173.6° | 55.1° |
| C25 | C26 | C27 | H14 | 180.0° | 179.9° |
| C26 | C25 | C30 | C29 | 0.7° | 0.1° |
| C25 | C26 | C27 | C28 | 0.3° | 0.0° |
| C25 | C26 | C27 | H15 | 179.7° | 180.0° |
| C26 | C25 | C30 | H18 | 179.3° | 180.0° |
| C26 | C25 | C9 | H41 | 25.8° | 150.0° |
| C26 | C25 | C9 | H42 | 145.1° | 30.1° |
| C30 | C25 | C26 | C27 | 0.6° | 0.0° |
| C25 | C30 | C29 | H18 | 180.0° | 179.9° |
| C25 | C30 | C29 | C28 | 0.4° | 0.1° |
| C30 | C25 | C26 | H14 | 179.4° | 179.9° |
| C25 | C30 | C29 | H17 | 179.5° | 179.9° |
| C30 | C25 | C9 | H41 | 155.3° | 29.8° |
| C30 | C25 | C9 | H42 | 36.1° | 149.7° |
| N3 | C2 | O8 | O1 | 179.6° | 179.9° |
| N3 | C2 | O1 | C32 | 166.4° | 180.0° |
| C2 | N3 | C4 | H33 | 10.4° | 34.9° |
| C26 | C27 | C28 | H15 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | H16 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.0° |
| C30 | C29 | C28 | H17 | 180.0° | 180.0° |
| C30 | C29 | C28 | H16 | 179.9° | 179.9° |
| C27 | C28 | C29 | H16 | 180.0° | 179.9° |
| C28 | C27 | C26 | H14 | 179.7° | 180.0° |
| C27 | C28 | C29 | H17 | 179.9° | 180.0° |
| C29 | C28 | C27 | H15 | 180.0° | 180.0° |
| C28 | C29 | C30 | H18 | 179.5° | 180.0° |
| O8 | C2 | O1 | C32 | 13.9° | 0.0° |
| O8 | C2 | N3 | H43 | 173.6° | 180.0° |
| C2 | O1 | C32 | C38 | 139.4° | 150.0° |
| C2 | O1 | C32 | C33 | 98.6° | 92.4° |
| C2 | O1 | C32 | H22 | 19.5° | 28.8° |
| O1 | C2 | N3 | H43 | 6.0° | 0.1° |
| O1 | C32 | C38 | C41 | 66.5° | 73.1° |
| O1 | C32 | C38 | C33 | 117.5° | 119.3° |
| O1 | C32 | C38 | H22 | 121.0° | 121.3° |
| O1 | C32 | C33 | H22 | 118.8° | 121.3° |
| O1 | C32 | C38 | O42 | 65.9° | 54.7° |
| O1 | C32 | C38 | C37 | 177.3° | 169.4° |
| O1 | C32 | C33 | C34 | 79.5° | 68.7° |
| O1 | C32 | C33 | H23 | 160.2° | 171.3° |
| O1 | C32 | C33 | H24 | 40.8° | 51.4° |
| C43 | C41 | C38 | O40 | 122.8° | 119.4° |
| C43 | C41 | C38 | H34 | 121.4° | 121.2° |
| C43 | C41 | O40 | H34 | 119.5° | 121.2° |
| C43 | C41 | C38 | C32 | 102.9° | 117.5° |
| C43 | C41 | C38 | O42 | 23.8° | 9.3° |
| C43 | C41 | C38 | C37 | 134.5° | 122.7° |
| C43 | C41 | O40 | C39 | 110.2° | 96.5° |
| C41 | C43 | H35 | H36 | 120.0° | 120.1° |
| C41 | C43 | H35 | H37 | 120.0° | 120.0° |
| C41 | C43 | H36 | H37 | 120.0° | 120.0° |
| C38 | C41 | O40 | H34 | 115.1° | 119.4° |
| C41 | C38 | C32 | O42 | 132.5° | 127.8° |
| C41 | C38 | C32 | C37 | 116.2° | 117.5° |
| C41 | C38 | C32 | C33 | 176.0° | 167.5° |
| C41 | C38 | O42 | C37 | 112.0° | 113.1° |
| C41 | C38 | O42 | C35 | 162.5° | 155.2° |
| C38 | C41 | O40 | C39 | 15.2° | 22.9° |
| C41 | C38 | C37 | C39 | 33.0° | 25.8° |
| C41 | C38 | C37 | C36 | 170.8° | 140.7° |
| C41 | C38 | C32 | H22 | 54.5° | 48.1° |
| C41 | C38 | C37 | H30 | 78.3° | 95.9° |
| C38 | C41 | C43 | H35 | 180.0° | 60.0° |
| C38 | C41 | C43 | H36 | 60.0° | 180.0° |
| C38 | C41 | C43 | H37 | 60.0° | 60.0° |
| O40 | C41 | C38 | C32 | 134.2° | 123.1° |
| O40 | C41 | C38 | O42 | 99.1° | 110.1° |
| O40 | C41 | C38 | C37 | 11.6° | 3.3° |
| C41 | O40 | C39 | C37 | 36.1° | 39.8° |
| C41 | O40 | C39 | H31 | 82.5° | 158.2° |
| C41 | O40 | C39 | H32 | 154.7° | 78.7° |
| O40 | C41 | C43 | H35 | 61.2° | 177.7° |
| O40 | C41 | C43 | H36 | 58.8° | 62.2° |
| O40 | C41 | C43 | H37 | 178.8° | 57.7° |
| C38 | C32 | C33 | H22 | 121.2° | 119.4° |
| C32 | C38 | O42 | C37 | 120.0° | 117.1° |
| C32 | C38 | O42 | C35 | 69.5° | 75.0° |
| C38 | C32 | C33 | C34 | 40.5° | 50.7° |
| C32 | C38 | C37 | C39 | 153.6° | 149.9° |
| C32 | C38 | C37 | C36 | 68.6° | 95.2° |
| C38 | C32 | C33 | H23 | 79.8° | 69.3° |
| C38 | C32 | C33 | H24 | 160.9° | 170.8° |
| C32 | C38 | C37 | H30 | 42.3° | 28.3° |
| C32 | C38 | C41 | H34 | 18.4° | 3.7° |
| C33 | C32 | C38 | O42 | 51.5° | 64.7° |
| C33 | C32 | C38 | C37 | 59.8° | 50.1° |
| C32 | C33 | C34 | H23 | 120.3° | 120.1° |
| C32 | C33 | C34 | H24 | 120.3° | 120.1° |
| C32 | C33 | C34 | C35 | 48.9° | 50.8° |
| C32 | C33 | H23 | H24 | 119.0° | 119.9° |
| C32 | C33 | C34 | H25 | 168.4° | 171.2° |
| C32 | C33 | C34 | H26 | 70.7° | 69.5° |
| C38 | O42 | C35 | C34 | 82.2° | 70.7° |
| C38 | O42 | C35 | C36 | 35.5° | 44.6° |
| O42 | C38 | C37 | C39 | 90.6° | 92.3° |
| O42 | C38 | C37 | C36 | 47.1° | 22.6° |
| O42 | C38 | C32 | H22 | 173.1° | 175.9° |
| C38 | O42 | C35 | H27 | 156.3° | 165.9° |
| O42 | C38 | C37 | H30 | 158.1° | 146.0° |
| O42 | C38 | C41 | H34 | 145.1° | 130.5° |
| C35 | O42 | C38 | C37 | 50.5° | 42.1° |
| O42 | C35 | C34 | C33 | 70.3° | 61.0° |
| O42 | C35 | C34 | C36 | 115.0° | 112.0° |
| O42 | C35 | C34 | H27 | 122.0° | 123.8° |
| O42 | C35 | C36 | H27 | 121.8° | 121.7° |
| O42 | C35 | C36 | C37 | 5.5° | 29.1° |
| O42 | C35 | C34 | H25 | 170.1° | 178.6° |
| O42 | C35 | C34 | H26 | 49.2° | 59.3° |
| O42 | C35 | C36 | H28 | 124.2° | 147.6° |
| O42 | C35 | C36 | H29 | 113.2° | 89.7° |
| C38 | C37 | C36 | C35 | 24.0° | 4.0° |
| C38 | C37 | C39 | O40 | 41.5° | 39.6° |
| C38 | C37 | C39 | C36 | 119.7° | 109.0° |
| C38 | C37 | C39 | H30 | 111.0° | 122.5° |
| C38 | C37 | C36 | H30 | 110.7° | 124.2° |
| C37 | C38 | C32 | H22 | 61.7° | 69.3° |
| C38 | C37 | C36 | H28 | 94.7° | 122.5° |
| C38 | C37 | C36 | H29 | 142.7° | 114.7° |
| C38 | C37 | C39 | H31 | 77.1° | 158.0° |
| C38 | C37 | C39 | H32 | 160.2° | 78.9° |
| C37 | C38 | C41 | H34 | 104.2° | 116.1° |
| C33 | C34 | C35 | H25 | 119.5° | 120.4° |
| C33 | C34 | C35 | H26 | 119.5° | 120.3° |
| C33 | C34 | C35 | C36 | 44.6° | 51.0° |
| C34 | C33 | C32 | H22 | 161.7° | 170.1° |
| C34 | C33 | H23 | H24 | 119.0° | 119.8° |
| C33 | C34 | H25 | H26 | 121.4° | 119.2° |
| C33 | C34 | C35 | H27 | 167.7° | 175.2° |
| C34 | C35 | C36 | H27 | 123.4° | 124.2° |
| C34 | C35 | C36 | C37 | 109.3° | 85.1° |
| C35 | C34 | C33 | H23 | 71.5° | 69.3° |
| C35 | C34 | C33 | H24 | 169.2° | 170.9° |
| C35 | C34 | H25 | H26 | 121.4° | 119.3° |
| C34 | C35 | C36 | H28 | 9.4° | 33.4° |
| C34 | C35 | C36 | H29 | 132.0° | 156.2° |
| C35 | C36 | C37 | C39 | 95.9° | 111.2° |
| C35 | C36 | C37 | H28 | 118.7° | 118.5° |
| C35 | C36 | C37 | H29 | 118.7° | 118.7° |
| C36 | C35 | C34 | H25 | 74.9° | 69.4° |
| C36 | C35 | C34 | H26 | 164.2° | 171.2° |
| C35 | C36 | H28 | H29 | 123.7° | 122.8° |
| C35 | C36 | C37 | H30 | 134.7° | 120.2° |
| O40 | C39 | C37 | H31 | 118.6° | 118.4° |
| O40 | C39 | C37 | H32 | 118.6° | 118.6° |
| O40 | C39 | C37 | C36 | 161.2° | 148.7° |
| O40 | C39 | C37 | H30 | 69.4° | 82.8° |
| O40 | C39 | H31 | H32 | 124.0° | 123.2° |
| C39 | O40 | C41 | H34 | 130.3° | 142.3° |
| C39 | C37 | C36 | H30 | 129.4° | 128.6° |
| C39 | C37 | C36 | H28 | 145.4° | 130.3° |
| C39 | C37 | C36 | H29 | 22.8° | 7.5° |
| C37 | C39 | H31 | H32 | 123.9° | 123.1° |
| C37 | C36 | C35 | H27 | 127.3° | 150.7° |
| C37 | C36 | H28 | H29 | 123.7° | 122.9° |
| C36 | C37 | C39 | H31 | 42.6° | 93.0° |
| C36 | C37 | C39 | H32 | 80.1° | 30.1° |
| H1 | C12 | C13 | H3 | 166.4° | 174.4° |
| H2 | C12 | C13 | H3 | 47.8° | 65.7° |
| H3 | C13 | C14 | H4 | 63.2° | 180.0° |
| H3 | C13 | C14 | H5 | 56.8° | 60.0° |
| H3 | C13 | C14 | H6 | 176.8° | 60.0° |
| H3 | C13 | C15 | H7 | 60.3° | 172.3° |
| H3 | C13 | C15 | H8 | 179.7° | 52.4° |
| H3 | C13 | C15 | H9 | 59.7° | 67.6° |
| H4 | C14 | H5 | H6 | 120.0° | 120.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C19 | C20 | H11 | 0.4° | 0.1° |
| H12 | C22 | C23 | H13 | 0.1° | 0.2° |
| H14 | C26 | C27 | H15 | 0.2° | 0.0° |
| H15 | C27 | C28 | H16 | 0.1° | 0.0° |
| H16 | C28 | C29 | H17 | 0.1° | 0.1° |
| H17 | C29 | C30 | H18 | 0.5° | 0.0° |
| H19 | C31 | H20 | H21 | 120.0° | 120.0° |
| H22 | C32 | C33 | H23 | 41.3° | 50.0° |
| H22 | C32 | C33 | H24 | 78.0° | 69.8° |
| H23 | C33 | C34 | H25 | 48.0° | 51.2° |
| H23 | C33 | C34 | H26 | 169.0° | 170.4° |
| H24 | C33 | C34 | H25 | 71.3° | 68.7° |
| H24 | C33 | C34 | H26 | 49.7° | 50.6° |
| H25 | C34 | C35 | H27 | 48.1° | 54.8° |
| H26 | C34 | C35 | H27 | 72.8° | 64.5° |
| H27 | C35 | C36 | H28 | 114.1° | 90.7° |
| H27 | C35 | C36 | H29 | 8.6° | 32.0° |
| H28 | C36 | C37 | H30 | 16.0° | 1.7° |
| H29 | C36 | C37 | H30 | 106.6° | 121.1° |
| H30 | C37 | C39 | H31 | 171.9° | 35.6° |
| H30 | C37 | C39 | H32 | 49.2° | 158.6° |
| H33 | C4 | C5 | H38 | 67.9° | 65.0° |
| H33 | C4 | C9 | H41 | 175.1° | 65.1° |
| H33 | C4 | C9 | H42 | 55.8° | 175.0° |
| H33 | C4 | N3 | H43 | 169.6° | 145.0° |
| H34 | C41 | C43 | H35 | 58.8° | 61.2° |
| H34 | C41 | C43 | H36 | 178.8° | 58.9° |
| H34 | C41 | C43 | H37 | 61.2° | 178.9° |
| H35 | C43 | H36 | H37 | 120.0° | 119.9° |
| H38 | C5 | C6 | H39 | 73.7° | 65.0° |
| H38 | C5 | C6 | H40 | 167.1° | 175.0° |
| H38 | C5 | O10 | H44 | 60.9° | 180.0° |
