A1IKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | N5 | sing | 1.46Å | 1.45Å | |
| O9 | C31 | doub | 1.22Å | 1.21Å | |
| C31 | N5 | sing | 1.35Å | 1.38Å | |
| C31 | N4 | sing | 1.35Å | 1.38Å | |
| N5 | C11 | sing | 1.40Å | 1.39Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| N4 | C30 | sing | 1.46Å | 1.46Å | |
| N4 | C12 | sing | 1.39Å | 1.39Å | |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C33 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.38Å | |
| C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.39Å | |
| C8 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.43Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| N2 | C20 | sing | 1.35Å | 1.33Å | |
| N2 | C21 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.48Å | 1.50Å | |
| C19 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.76Å | |
| C20 | O5 | doub | 1.22Å | 1.23Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| O3 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| C22 | O6 | sing | 1.43Å | 1.42Å | |
| O6 | C23 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C24 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | C25 | sing | 1.43Å | 1.42Å | |
| N3 | C27 | sing | 1.35Å | 1.34Å | |
| N3 | C26 | sing | 1.46Å | 1.45Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| C27 | O8 | doub | 1.21Å | 1.23Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.08Å | 1.08Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | N5 | C31 | 123.9° | 125.8° |
| C32 | N5 | C11 | 127.1° | 125.8° |
| N5 | C32 | H38 | 109.5° | 109.5° |
| N5 | C32 | H39 | 109.5° | 109.5° |
| N5 | C32 | H40 | 109.5° | 109.5° |
| O9 | C31 | N5 | 126.5° | 125.1° |
| O9 | C31 | N4 | 126.1° | 125.2° |
| N5 | C31 | N4 | 107.3° | 109.7° |
| C31 | N5 | C11 | 109.0° | 108.4° |
| C31 | N4 | C30 | 123.9° | 125.8° |
| C31 | N4 | C12 | 109.1° | 108.3° |
| N5 | C11 | C10 | 131.6° | 133.2° |
| N5 | C11 | C12 | 107.3° | 106.8° |
| C1 | C2 | C3 | 112.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.4° |
| C1 | C2 | H5 | 108.8° | 109.5° |
| C30 | N4 | C12 | 127.0° | 125.8° |
| N4 | C30 | H35 | 109.5° | 109.5° |
| N4 | C30 | H36 | 109.5° | 109.5° |
| N4 | C30 | H37 | 109.4° | 109.5° |
| N4 | C12 | C11 | 107.2° | 106.8° |
| N4 | C12 | C13 | 131.1° | 133.2° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C11 | C10 | C9 | 118.0° | 119.9° |
| C11 | C10 | H11 | 121.0° | 120.0° |
| C11 | C12 | C13 | 121.6° | 120.0° |
| C2 | C3 | O1 | 108.4° | 109.4° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | H6 | 109.7° | 109.5° |
| C2 | C3 | H7 | 109.7° | 109.4° |
| C10 | C9 | O2 | 119.7° | 120.0° |
| C10 | C9 | C14 | 121.3° | 120.1° |
| C9 | C10 | H11 | 121.0° | 120.0° |
| C3 | O1 | C4 | 119.7° | 117.0° |
| O1 | C3 | H6 | 109.8° | 109.5° |
| O1 | C3 | H7 | 109.8° | 109.5° |
| C12 | C13 | C14 | 117.5° | 119.9° |
| C12 | C13 | H12 | 121.3° | 120.1° |
| O1 | C4 | C33 | 114.9° | 120.0° |
| O1 | C4 | C5 | 124.6° | 120.0° |
| C33 | C4 | C5 | 120.5° | 120.0° |
| C4 | C33 | C8 | 118.4° | 119.9° |
| C4 | C33 | H41 | 120.8° | 120.1° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C4 | C5 | H8 | 120.5° | 120.0° |
| C33 | C8 | O2 | 122.8° | 120.1° |
| C33 | C8 | C7 | 122.6° | 120.0° |
| C8 | C33 | H41 | 120.8° | 120.1° |
| C5 | C6 | C7 | 121.7° | 120.1° |
| C6 | C5 | H8 | 120.5° | 119.9° |
| C5 | C6 | H9 | 119.1° | 119.9° |
| O2 | C9 | C14 | 119.1° | 119.9° |
| C9 | O2 | C8 | 120.1° | 118.0° |
| C9 | C14 | C13 | 120.5° | 120.1° |
| C9 | C14 | N1 | 117.9° | 120.0° |
| C13 | C14 | N1 | 121.7° | 119.9° |
| C14 | C13 | H12 | 121.2° | 120.1° |
| O2 | C8 | C7 | 114.5° | 120.0° |
| C8 | C7 | C6 | 117.7° | 120.0° |
| C8 | C7 | H10 | 121.2° | 120.0° |
| C7 | C6 | H9 | 119.2° | 120.0° |
| C6 | C7 | H10 | 121.2° | 120.0° |
| C14 | N1 | S1 | 124.1° | 120.0° |
| C14 | N1 | H13 | 105.7° | 120.0° |
| C18 | C17 | C16 | 120.7° | 120.1° |
| C17 | C18 | C19 | 120.6° | 119.9° |
| C18 | C17 | H15 | 119.6° | 119.9° |
| C17 | C18 | H16 | 119.7° | 120.0° |
| C17 | C16 | C15 | 118.9° | 120.3° |
| C16 | C17 | H15 | 119.7° | 119.9° |
| C17 | C16 | H14 | 120.6° | 119.8° |
| C18 | C19 | C20 | 123.0° | 120.2° |
| C18 | C19 | C29 | 118.6° | 119.7° |
| C19 | C18 | H16 | 119.7° | 120.1° |
| C16 | C15 | C29 | 120.4° | 120.2° |
| C16 | C15 | S1 | 120.2° | 119.9° |
| C15 | C16 | H14 | 120.5° | 119.9° |
| N1 | S1 | C15 | 108.4° | 107.2° |
| N1 | S1 | O3 | 106.7° | 106.4° |
| N1 | S1 | O4 | 105.6° | 106.4° |
| S1 | N1 | H13 | 105.7° | 120.0° |
| C20 | N2 | C21 | 121.5° | 120.0° |
| N2 | C20 | C19 | 117.1° | 120.0° |
| N2 | C20 | O5 | 122.1° | 120.0° |
| C20 | N2 | H17 | 119.2° | 120.0° |
| N2 | C21 | C22 | 111.0° | 109.5° |
| C21 | N2 | H17 | 119.2° | 120.0° |
| N2 | C21 | H18 | 109.1° | 109.5° |
| N2 | C21 | H19 | 109.1° | 109.4° |
| C20 | C19 | C29 | 118.4° | 120.2° |
| C19 | C20 | O5 | 120.7° | 120.0° |
| C19 | C29 | C15 | 120.7° | 119.8° |
| C19 | C29 | H34 | 119.6° | 120.0° |
| C29 | C15 | S1 | 119.3° | 119.9° |
| C15 | C29 | H34 | 119.7° | 120.1° |
| C15 | S1 | O3 | 108.5° | 106.4° |
| C15 | S1 | O4 | 106.4° | 106.4° |
| C21 | C22 | O6 | 109.3° | 109.4° |
| C22 | C21 | H18 | 109.1° | 109.5° |
| C22 | C21 | H19 | 109.1° | 109.5° |
| C21 | C22 | H20 | 109.5° | 109.5° |
| C21 | C22 | H21 | 109.5° | 109.5° |
| O3 | S1 | O4 | 120.7° | 123.2° |
| C22 | O6 | C23 | 112.8° | 114.0° |
| O6 | C22 | H20 | 109.5° | 109.4° |
| O6 | C22 | H21 | 109.5° | 109.5° |
| O6 | C23 | C24 | 109.3° | 109.5° |
| O6 | C23 | H22 | 109.5° | 109.5° |
| O6 | C23 | H23 | 109.5° | 109.5° |
| C23 | C24 | O7 | 110.0° | 109.5° |
| C24 | C23 | H22 | 109.5° | 109.5° |
| C24 | C23 | H23 | 109.5° | 109.5° |
| C23 | C24 | H24 | 109.3° | 109.5° |
| C23 | C24 | H25 | 109.3° | 109.5° |
| C24 | O7 | C25 | 112.4° | 114.0° |
| O7 | C24 | H24 | 109.3° | 109.5° |
| O7 | C24 | H25 | 109.3° | 109.4° |
| O7 | C25 | C26 | 109.0° | 109.4° |
| O7 | C25 | H26 | 109.6° | 109.5° |
| O7 | C25 | H27 | 109.6° | 109.5° |
| C27 | N3 | C26 | 123.4° | 120.0° |
| N3 | C27 | C28 | 116.4° | 120.0° |
| N3 | C27 | O8 | 121.8° | 120.0° |
| C27 | N3 | H30 | 118.3° | 120.0° |
| N3 | C26 | C25 | 112.4° | 109.5° |
| N3 | C26 | H29 | 108.8° | 109.4° |
| N3 | C26 | H28 | 108.8° | 109.5° |
| C26 | N3 | H30 | 118.3° | 120.0° |
| C28 | C27 | O8 | 121.8° | 119.9° |
| C27 | C28 | H31 | 109.5° | 109.4° |
| C27 | C28 | H32 | 109.5° | 109.5° |
| C27 | C28 | H33 | 109.5° | 109.5° |
| C26 | C25 | H26 | 109.6° | 109.4° |
| C26 | C25 | H27 | 109.6° | 109.5° |
| C25 | C26 | H29 | 108.7° | 109.5° |
| C25 | C26 | H28 | 108.7° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H24 | C24 | H25 | 109.5° | 109.4° |
| H26 | C25 | H27 | 109.5° | 109.5° |
| H29 | C26 | H28 | 109.5° | 109.5° |
| H31 | C28 | H32 | 109.4° | 109.4° |
| H31 | C28 | H33 | 109.5° | 109.5° |
| H32 | C28 | H33 | 109.5° | 109.5° |
| H35 | C30 | H36 | 109.5° | 109.5° |
| H35 | C30 | H37 | 109.5° | 109.5° |
| H36 | C30 | H37 | 109.5° | 109.4° |
| H38 | C32 | H39 | 109.4° | 109.4° |
| H38 | C32 | H40 | 109.5° | 109.5° |
| H39 | C32 | H40 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | N5 | C31 | O9 | 1.6° | 0.1° |
| C32 | N5 | C31 | C11 | 179.4° | 179.9° |
| C32 | N5 | C31 | N4 | 179.7° | 179.9° |
| C32 | N5 | C11 | C10 | 2.1° | 0.1° |
| C32 | N5 | C11 | C12 | 179.9° | 179.9° |
| N5 | C32 | H38 | H39 | 120.0° | 120.0° |
| N5 | C32 | H38 | H40 | 120.0° | 120.1° |
| N5 | C32 | H39 | H40 | 120.0° | 120.0° |
| O9 | C31 | N5 | N4 | 178.1° | 180.0° |
| O9 | C31 | N5 | C11 | 179.0° | 180.0° |
| O9 | C31 | N4 | C30 | 2.2° | 0.0° |
| O9 | C31 | N4 | C12 | 178.8° | 180.0° |
| N5 | C31 | N4 | C30 | 179.6° | 179.9° |
| N5 | C31 | N4 | C12 | 0.7° | 0.0° |
| C31 | N5 | C11 | C10 | 178.4° | 180.0° |
| C31 | N5 | C11 | C12 | 0.7° | 0.0° |
| C31 | N5 | C32 | H38 | 180.0° | 0.0° |
| C31 | N5 | C32 | H39 | 60.0° | 120.0° |
| C31 | N5 | C32 | H40 | 60.0° | 120.0° |
| N4 | C31 | N5 | C11 | 0.8° | 0.0° |
| C31 | N4 | C30 | C12 | 178.7° | 180.0° |
| C31 | N4 | C12 | C11 | 0.3° | 0.0° |
| C31 | N4 | C12 | C13 | 179.1° | 180.0° |
| C31 | N4 | C30 | H35 | 180.0° | 89.9° |
| C31 | N4 | C30 | H36 | 60.0° | 30.1° |
| C31 | N4 | C30 | H37 | 60.0° | 150.0° |
| N5 | C11 | C12 | N4 | 0.2° | 0.0° |
| N5 | C11 | C10 | C12 | 177.5° | 179.9° |
| N5 | C11 | C10 | C9 | 178.8° | 179.9° |
| N5 | C11 | C12 | C13 | 179.6° | 179.9° |
| N5 | C11 | C10 | H11 | 1.2° | 0.1° |
| C11 | N5 | C32 | H38 | 0.7° | 179.9° |
| C11 | N5 | C32 | H39 | 120.7° | 60.1° |
| C11 | N5 | C32 | H40 | 119.4° | 59.9° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | H5 | 120.4° | 120.0° |
| C1 | C2 | C3 | O1 | 68.3° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 118.7° | 120.0° |
| C1 | C2 | C3 | H6 | 51.5° | 60.0° |
| C1 | C2 | C3 | H7 | 171.8° | 60.0° |
| C30 | N4 | C12 | C11 | 179.2° | 180.0° |
| C30 | N4 | C12 | C13 | 0.2° | 0.0° |
| N4 | C30 | H35 | H36 | 120.0° | 120.0° |
| N4 | C30 | H35 | H37 | 120.0° | 120.0° |
| N4 | C30 | H36 | H37 | 120.0° | 120.0° |
| N4 | C12 | C11 | C10 | 178.3° | 180.0° |
| N4 | C12 | C11 | C13 | 179.4° | 180.0° |
| N4 | C12 | C13 | C14 | 178.7° | 179.8° |
| N4 | C12 | C13 | H12 | 1.3° | 0.0° |
| C12 | N4 | C30 | H35 | 1.3° | 90.0° |
| C12 | N4 | C30 | H36 | 118.8° | 150.0° |
| C12 | N4 | C30 | H37 | 121.3° | 30.0° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.3° | 0.0° |
| C11 | C10 | C9 | O2 | 179.1° | 180.0° |
| C11 | C10 | C9 | C14 | 0.1° | 0.2° |
| C12 | C11 | C10 | C9 | 1.2° | 0.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.2° |
| C12 | C11 | C10 | H11 | 178.8° | 180.0° |
| C11 | C12 | C13 | H12 | 177.9° | 179.9° |
| C2 | C3 | O1 | H6 | 119.8° | 120.0° |
| C2 | C3 | O1 | H7 | 119.8° | 119.9° |
| C2 | C3 | O1 | C4 | 175.8° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 179.9° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.7° | 120.0° |
| C2 | C3 | H6 | H7 | 120.5° | 120.0° |
| C10 | C9 | O2 | C14 | 179.2° | 179.8° |
| C10 | C9 | C14 | C13 | 0.0° | 0.4° |
| C10 | C9 | O2 | C8 | 69.3° | 4.2° |
| C10 | C9 | C14 | N1 | 179.8° | 179.7° |
| C3 | O1 | C4 | C33 | 174.8° | 180.0° |
| C3 | O1 | C4 | C5 | 6.8° | 0.2° |
| O1 | C3 | C2 | H4 | 171.2° | 60.0° |
| O1 | C3 | C2 | H5 | 52.1° | 60.0° |
| O1 | C3 | H6 | H7 | 120.5° | 120.0° |
| C12 | C13 | C14 | C9 | 1.0° | 0.4° |
| C12 | C13 | C14 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | N1 | 179.3° | 179.7° |
| O1 | C4 | C33 | C5 | 178.5° | 179.8° |
| O1 | C4 | C33 | C8 | 179.0° | 179.7° |
| O1 | C4 | C5 | C6 | 179.3° | 179.7° |
| C4 | O1 | C3 | H6 | 56.0° | 60.0° |
| C4 | O1 | C3 | H7 | 64.4° | 60.1° |
| O1 | C4 | C5 | H8 | 0.7° | 0.2° |
| O1 | C4 | C33 | H41 | 1.1° | 0.3° |
| C4 | C33 | C8 | H41 | 180.0° | 180.0° |
| C33 | C4 | C5 | C6 | 0.9° | 0.1° |
| C4 | C33 | C8 | O2 | 179.2° | 180.0° |
| C4 | C33 | C8 | C7 | 2.8° | 0.1° |
| C33 | C4 | C5 | H8 | 179.1° | 180.0° |
| C5 | C4 | C33 | C8 | 2.5° | 0.1° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C4 | C5 | C6 | H9 | 179.4° | 180.0° |
| C5 | C4 | C33 | H41 | 177.5° | 180.0° |
| C33 | C8 | O2 | C9 | 19.0° | 77.1° |
| C33 | C8 | O2 | C7 | 178.1° | 180.0° |
| C33 | C8 | C7 | C6 | 1.4° | 0.1° |
| C33 | C8 | C7 | H10 | 178.6° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | H10 | 179.7° | 180.0° |
| O2 | C9 | C14 | C13 | 179.2° | 179.8° |
| C9 | O2 | C8 | C7 | 162.9° | 102.9° |
| O2 | C9 | C14 | N1 | 0.5° | 0.0° |
| O2 | C9 | C10 | H11 | 0.9° | 0.0° |
| C9 | C14 | C13 | N1 | 179.8° | 179.8° |
| C14 | C9 | O2 | C8 | 110.0° | 175.6° |
| C9 | C14 | N1 | S1 | 128.6° | 144.6° |
| C14 | C9 | C10 | H11 | 179.9° | 179.8° |
| C9 | C14 | C13 | H12 | 179.0° | 179.7° |
| C9 | C14 | N1 | H13 | 109.4° | 35.3° |
| C13 | C14 | N1 | S1 | 51.1° | 35.5° |
| C13 | C14 | N1 | H13 | 70.8° | 144.5° |
| O2 | C8 | C7 | C6 | 179.5° | 180.0° |
| O2 | C8 | C7 | H10 | 0.5° | 0.0° |
| O2 | C8 | C33 | H41 | 0.8° | 0.0° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | H9 | 179.7° | 180.0° |
| C7 | C8 | C33 | H41 | 177.2° | 180.0° |
| C7 | C6 | C5 | H8 | 179.5° | 180.0° |
| C14 | N1 | S1 | H13 | 122.0° | 179.9° |
| C14 | N1 | S1 | C15 | 62.3° | 61.1° |
| C14 | N1 | S1 | O3 | 54.4° | 52.4° |
| C14 | N1 | S1 | O4 | 176.0° | 174.7° |
| N1 | C14 | C13 | H12 | 0.7° | 0.1° |
| C18 | C17 | C16 | H15 | 180.0° | 179.6° |
| C17 | C18 | C19 | H16 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 2.9° | 0.1° |
| C17 | C18 | C19 | C20 | 178.6° | 180.0° |
| C17 | C18 | C19 | C29 | 1.0° | 0.5° |
| C18 | C17 | C16 | H14 | 177.1° | 179.9° |
| C16 | C17 | C18 | C19 | 2.3° | 0.3° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | C29 | 2.4° | 0.0° |
| C17 | C16 | C15 | S1 | 179.3° | 179.8° |
| C16 | C17 | C18 | H16 | 177.7° | 179.9° |
| C18 | C19 | C20 | N2 | 2.4° | 0.1° |
| C18 | C19 | C20 | C29 | 179.6° | 179.5° |
| C18 | C19 | C29 | C15 | 0.5° | 0.5° |
| C18 | C19 | C20 | O5 | 177.8° | 180.0° |
| C19 | C18 | C17 | H15 | 177.7° | 179.9° |
| C18 | C19 | C29 | H34 | 179.5° | 179.4° |
| C16 | C15 | S1 | N1 | 105.9° | 89.7° |
| C16 | C15 | C29 | C19 | 1.2° | 0.3° |
| C16 | C15 | C29 | S1 | 178.3° | 179.7° |
| C16 | C15 | S1 | O3 | 9.6° | 23.8° |
| C16 | C15 | S1 | O4 | 140.9° | 156.8° |
| C15 | C16 | C17 | H15 | 177.0° | 179.7° |
| C16 | C15 | C29 | H34 | 178.8° | 179.7° |
| N1 | S1 | C15 | C29 | 75.8° | 90.0° |
| N1 | S1 | C15 | O3 | 115.5° | 113.5° |
| N1 | S1 | C15 | O4 | 113.2° | 113.5° |
| N1 | S1 | O3 | O4 | 120.4° | 122.9° |
| C20 | N2 | C21 | H17 | 180.0° | 179.9° |
| N2 | C20 | C19 | O5 | 179.8° | 179.9° |
| N2 | C20 | C19 | C29 | 178.0° | 179.5° |
| C20 | N2 | C21 | C22 | 69.9° | 180.0° |
| C20 | N2 | C21 | H18 | 50.3° | 59.9° |
| C20 | N2 | C21 | H19 | 169.8° | 60.0° |
| C21 | N2 | C20 | C19 | 159.7° | 180.0° |
| C21 | N2 | C20 | O5 | 20.1° | 0.1° |
| N2 | C21 | C22 | H18 | 120.2° | 120.1° |
| N2 | C21 | C22 | H19 | 120.2° | 120.0° |
| N2 | C21 | C22 | O6 | 176.7° | 65.1° |
| N2 | C21 | H18 | H19 | 119.3° | 119.9° |
| N2 | C21 | C22 | H20 | 56.7° | 175.0° |
| N2 | C21 | C22 | H21 | 63.3° | 55.0° |
| C20 | C19 | C29 | C15 | 179.1° | 180.0° |
| C20 | C19 | C18 | H16 | 1.4° | 0.2° |
| C19 | C20 | N2 | H17 | 20.3° | 0.1° |
| C20 | C19 | C29 | H34 | 0.9° | 0.0° |
| C19 | C29 | C15 | H34 | 180.0° | 179.9° |
| C19 | C29 | C15 | S1 | 179.5° | 180.0° |
| C29 | C19 | C20 | O5 | 1.8° | 0.6° |
| C29 | C19 | C18 | H16 | 179.0° | 179.7° |
| C29 | C15 | S1 | O3 | 168.7° | 156.5° |
| C29 | C15 | S1 | O4 | 37.4° | 23.5° |
| C29 | C15 | C16 | H14 | 177.6° | 179.9° |
| C15 | S1 | O3 | O4 | 123.0° | 123.0° |
| C15 | S1 | N1 | H13 | 175.7° | 118.8° |
| S1 | C15 | C16 | H14 | 0.7° | 0.4° |
| S1 | C15 | C29 | H34 | 0.5° | 0.0° |
| O5 | C20 | N2 | H17 | 159.9° | 180.0° |
| C21 | C22 | O6 | H20 | 120.0° | 120.0° |
| C21 | C22 | O6 | H21 | 120.0° | 120.0° |
| C21 | C22 | O6 | C23 | 100.3° | 180.0° |
| C22 | C21 | N2 | H17 | 110.1° | 0.1° |
| C22 | C21 | H18 | H19 | 119.4° | 120.0° |
| C21 | C22 | H20 | H21 | 120.1° | 120.0° |
| O3 | S1 | N1 | H13 | 67.6° | 127.7° |
| O4 | S1 | N1 | H13 | 62.1° | 5.3° |
| C22 | O6 | C23 | C24 | 159.4° | 180.0° |
| O6 | C22 | C21 | H18 | 63.1° | 55.0° |
| O6 | C22 | C21 | H19 | 56.5° | 175.0° |
| O6 | C22 | H20 | H21 | 120.1° | 120.1° |
| C22 | O6 | C23 | H22 | 80.7° | 60.0° |
| C22 | O6 | C23 | H23 | 39.4° | 60.0° |
| O6 | C23 | C24 | H22 | 120.0° | 120.0° |
| O6 | C23 | C24 | H23 | 120.0° | 120.0° |
| O6 | C23 | C24 | O7 | 140.7° | 65.0° |
| C23 | O6 | C22 | H20 | 139.7° | 60.0° |
| C23 | O6 | C22 | H21 | 19.7° | 60.0° |
| O6 | C23 | H22 | H23 | 120.1° | 120.0° |
| O6 | C23 | C24 | H24 | 20.6° | 175.0° |
| O6 | C23 | C24 | H25 | 99.2° | 55.0° |
| C23 | C24 | O7 | H24 | 120.1° | 120.1° |
| C23 | C24 | O7 | H25 | 120.1° | 120.0° |
| C23 | C24 | O7 | C25 | 79.4° | 180.0° |
| C24 | C23 | H22 | H23 | 120.1° | 120.0° |
| C23 | C24 | H24 | H25 | 119.7° | 120.0° |
| C24 | O7 | C25 | C26 | 162.7° | 180.0° |
| O7 | C24 | C23 | H22 | 99.4° | 55.0° |
| O7 | C24 | C23 | H23 | 20.7° | 175.0° |
| O7 | C24 | H24 | H25 | 119.8° | 119.9° |
| C24 | O7 | C25 | H26 | 77.4° | 60.0° |
| C24 | O7 | C25 | H27 | 42.7° | 60.0° |
| O7 | C25 | C26 | N3 | 94.8° | 65.0° |
| O7 | C25 | C26 | H26 | 119.9° | 120.0° |
| O7 | C25 | C26 | H27 | 120.0° | 120.1° |
| C25 | O7 | C24 | H24 | 160.5° | 59.9° |
| C25 | O7 | C24 | H25 | 40.7° | 60.0° |
| O7 | C25 | H26 | H27 | 120.2° | 120.1° |
| O7 | C25 | C26 | H29 | 144.8° | 175.0° |
| O7 | C25 | C26 | H28 | 25.7° | 55.0° |
| C27 | N3 | C26 | H30 | 180.0° | 179.9° |
| N3 | C27 | C28 | O8 | 179.6° | 180.0° |
| C27 | N3 | C26 | C25 | 166.9° | 180.0° |
| C27 | N3 | C26 | H29 | 46.5° | 60.0° |
| C27 | N3 | C26 | H28 | 72.6° | 60.0° |
| N3 | C27 | C28 | H31 | 179.6° | 0.0° |
| N3 | C27 | C28 | H32 | 59.6° | 120.0° |
| N3 | C27 | C28 | H33 | 60.4° | 120.0° |
| C26 | N3 | C27 | C28 | 174.8° | 180.0° |
| C26 | N3 | C27 | O8 | 4.8° | 0.0° |
| N3 | C26 | C25 | H29 | 120.4° | 120.0° |
| N3 | C26 | C25 | H28 | 120.5° | 120.1° |
| N3 | C26 | C25 | H26 | 145.3° | 55.0° |
| N3 | C26 | C25 | H27 | 25.2° | 174.9° |
| N3 | C26 | H29 | H28 | 118.7° | 120.0° |
| C28 | C27 | N3 | H30 | 5.3° | 0.0° |
| C27 | C28 | H31 | H32 | 120.0° | 120.0° |
| C27 | C28 | H31 | H33 | 120.0° | 120.0° |
| C27 | C28 | H32 | H33 | 120.0° | 120.0° |
| O8 | C27 | N3 | H30 | 175.2° | 180.0° |
| O8 | C27 | C28 | H31 | 0.0° | 180.0° |
| O8 | C27 | C28 | H32 | 120.0° | 60.1° |
| O8 | C27 | C28 | H33 | 120.0° | 60.0° |
| C26 | C25 | H26 | H27 | 120.2° | 120.0° |
| C25 | C26 | H29 | H28 | 118.6° | 120.0° |
| C25 | C26 | N3 | H30 | 13.1° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.6° | 180.0° |
| H1 | C1 | C2 | H5 | 59.6° | 60.0° |
| H2 | C1 | C2 | H4 | 60.4° | 60.0° |
| H2 | C1 | C2 | H5 | 179.6° | 59.9° |
| H3 | C1 | C2 | H4 | 179.6° | 60.1° |
| H3 | C1 | C2 | H5 | 60.4° | NaN° |
| H4 | C2 | C3 | H6 | 68.9° | 180.0° |
| H4 | C2 | C3 | H7 | 51.4° | 60.0° |
| H5 | C2 | C3 | H6 | 171.9° | 60.0° |
| H5 | C2 | C3 | H7 | 67.7° | 179.9° |
| H8 | C5 | C6 | H9 | 0.5° | 0.1° |
| H9 | C6 | C7 | H10 | 0.3° | 0.0° |
| H15 | C17 | C18 | H16 | 2.3° | 0.3° |
| H15 | C17 | C16 | H14 | 3.0° | 0.4° |
| H17 | N2 | C21 | H18 | 129.7° | 120.0° |
| H17 | N2 | C21 | H19 | 10.2° | 120.1° |
| H18 | C21 | C22 | H20 | 176.9° | 65.0° |
| H18 | C21 | C22 | H21 | 56.9° | 175.0° |
| H19 | C21 | C22 | H20 | 63.5° | 55.0° |
| H19 | C21 | C22 | H21 | 176.4° | 65.0° |
| H22 | C23 | C24 | H24 | 140.6° | 65.0° |
| H22 | C23 | C24 | H25 | 20.7° | 175.0° |
| H23 | C23 | C24 | H24 | 99.4° | 55.0° |
| H23 | C23 | C24 | H25 | 140.8° | 65.0° |
| H26 | C25 | C26 | H29 | 24.9° | 65.0° |
| H26 | C25 | C26 | H28 | 94.2° | 175.0° |
| H27 | C25 | C26 | H29 | 95.2° | 55.0° |
| H27 | C25 | C26 | H28 | 145.7° | 65.0° |
| H29 | C26 | N3 | H30 | 133.5° | 120.0° |
| H28 | C26 | N3 | H30 | 107.3° | 120.0° |
| H31 | C28 | H32 | H33 | 120.0° | 120.0° |
| H35 | C30 | H36 | H37 | 120.0° | 120.0° |
| H38 | C32 | H39 | H40 | 120.0° | 119.9° |
