9U8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O | sing | 1.45Å | 1.46Å | |
| O | C2 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C7 | sing | 1.53Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N | sing | 1.47Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.48Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C26 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.48Å | |
| N1 | C9 | sing | 1.46Å | 1.44Å | |
| O3 | C14 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C17 | sing | 1.51Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.44Å | |
| C31 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N2 | sing | 1.35Å | 1.36Å | |
| C17 | O4 | doub | 1.21Å | 1.25Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| N2 | C18 | sing | 1.46Å | 1.49Å | |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C27 | sing | 1.53Å | 1.55Å | |
| C33 | N3 | doub | 1.32Å | 1.42Å | Aromatic |
| C29 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C29 | S | sing | 1.76Å | 1.71Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C28 | S | sing | 1.81Å | 1.81Å | |
| S | O6 | doub | 1.42Å | 1.53Å | |
| S | O5 | doub | 1.42Å | 1.51Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C31 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H22 | sing | 1.08Å | 1.08Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.08Å | 1.08Å | |
| C23 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | H34 | sing | 1.08Å | 1.08Å | |
| C26 | H35 | sing | 1.08Å | 1.08Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C33 | H40 | sing | 1.08Å | 1.08Å | |
| C32 | H41 | sing | 1.08Å | 1.08Å | |
| C30 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 111.4° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C | C1 | H11 | 109.0° | 109.5° |
| C | C1 | H12 | 109.0° | 109.5° |
| C1 | O | C2 | 114.0° | 117.0° |
| O | C1 | H11 | 109.0° | 109.4° |
| O | C1 | H12 | 109.0° | 109.5° |
| O | C2 | C3 | 115.5° | 120.0° |
| O | C2 | O1 | 125.5° | 120.0° |
| C3 | C2 | O1 | 118.9° | 120.0° |
| C2 | C3 | C4 | 109.2° | 109.5° |
| C2 | C3 | C7 | 107.8° | 109.4° |
| C2 | C3 | H1 | 110.0° | 109.5° |
| C4 | C3 | C7 | 108.4° | 109.5° |
| C3 | C4 | C5 | 110.8° | 109.3° |
| C4 | C3 | H1 | 110.2° | 109.5° |
| C3 | C4 | H3 | 109.2° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C3 | C7 | C6 | 105.5° | 109.3° |
| C7 | C3 | H1 | 111.2° | 109.4° |
| C3 | C7 | H13 | 110.5° | 109.5° |
| C3 | C7 | H14 | 110.5° | 109.5° |
| C4 | C5 | N | 109.2° | 108.7° |
| C5 | C4 | H3 | 109.1° | 109.5° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | H5 | 109.6° | 109.7° |
| C4 | C5 | H6 | 109.6° | 109.7° |
| C5 | N | C6 | 118.8° | 118.8° |
| C5 | N | C8 | 119.2° | 120.6° |
| N | C5 | H5 | 109.5° | 109.5° |
| N | C5 | H6 | 109.6° | 109.5° |
| C7 | C6 | N | 107.4° | 108.8° |
| C6 | C7 | H13 | 110.5° | 109.5° |
| C6 | C7 | H14 | 110.4° | 109.5° |
| C7 | C6 | H15 | 110.0° | 109.6° |
| C7 | C6 | H16 | 110.0° | 109.6° |
| C6 | N | C8 | 122.0° | 120.6° |
| N | C6 | H15 | 110.0° | 109.6° |
| N | C6 | H16 | 110.0° | 109.6° |
| N | C8 | O2 | 119.7° | 120.0° |
| N | C8 | N1 | 120.1° | 120.0° |
| C25 | C24 | C23 | 117.9° | 120.0° |
| C24 | C25 | C26 | 120.8° | 120.0° |
| C25 | C24 | H33 | 121.0° | 120.0° |
| C24 | C25 | H34 | 119.6° | 119.9° |
| C24 | C23 | C22 | 120.3° | 120.0° |
| C24 | C23 | H32 | 119.8° | 120.0° |
| C23 | C24 | H33 | 121.0° | 120.0° |
| C25 | C26 | C21 | 121.6° | 120.0° |
| C26 | C25 | H34 | 119.6° | 120.0° |
| C25 | C26 | H35 | 119.2° | 120.0° |
| C23 | C22 | C21 | 122.7° | 120.0° |
| C23 | C22 | H31 | 118.6° | 120.1° |
| C22 | C23 | H32 | 119.8° | 120.0° |
| O2 | C8 | N1 | 120.1° | 120.0° |
| C8 | N1 | C9 | 118.9° | 120.0° |
| C8 | N1 | H17 | 120.6° | 120.0° |
| C26 | C21 | C22 | 116.5° | 120.0° |
| C26 | C21 | C20 | 124.7° | 120.0° |
| C21 | C26 | H35 | 119.2° | 120.0° |
| C22 | C21 | C20 | 118.7° | 120.0° |
| C21 | C22 | H31 | 118.6° | 120.0° |
| C21 | C20 | C19 | 110.1° | 109.5° |
| C21 | C20 | H29 | 109.3° | 109.5° |
| C21 | C20 | H30 | 109.3° | 109.5° |
| N1 | C9 | C17 | 108.9° | 109.5° |
| N1 | C9 | C10 | 115.3° | 109.5° |
| C9 | N1 | H17 | 120.6° | 120.0° |
| N1 | C9 | H18 | 108.0° | 109.5° |
| O3 | C14 | C13 | 120.4° | 120.0° |
| O3 | C14 | C15 | 122.0° | 120.1° |
| C14 | O3 | H23 | 109.5° | 114.0° |
| C14 | C13 | C12 | 119.3° | 119.9° |
| C13 | C14 | C15 | 117.6° | 119.9° |
| C14 | C13 | H22 | 120.4° | 120.0° |
| C13 | C12 | C11 | 123.7° | 120.1° |
| C13 | C12 | H21 | 118.1° | 120.0° |
| C12 | C13 | H22 | 120.4° | 120.1° |
| C20 | C19 | C18 | 108.3° | 109.5° |
| C20 | C19 | H27 | 109.8° | 109.4° |
| C20 | C19 | H28 | 109.8° | 109.5° |
| C19 | C20 | H29 | 109.3° | 109.4° |
| C19 | C20 | H30 | 109.3° | 109.5° |
| C14 | C15 | C16 | 121.5° | 120.0° |
| C14 | C15 | H24 | 119.3° | 120.0° |
| C17 | C9 | C10 | 110.6° | 109.5° |
| C9 | C17 | N2 | 113.7° | 120.0° |
| C9 | C17 | O4 | 121.7° | 120.0° |
| C17 | C9 | H18 | 106.6° | 109.4° |
| C9 | C10 | C11 | 119.5° | 109.5° |
| C10 | C9 | H18 | 107.0° | 109.5° |
| C9 | C10 | H19 | 106.9° | 109.4° |
| C9 | C10 | H20 | 106.9° | 109.5° |
| C12 | C11 | C16 | 115.2° | 120.1° |
| C12 | C11 | C10 | 122.9° | 119.9° |
| C11 | C12 | H21 | 118.2° | 120.0° |
| C15 | C16 | C11 | 122.7° | 120.0° |
| C16 | C15 | H24 | 119.3° | 120.0° |
| C15 | C16 | H25 | 118.6° | 120.0° |
| C16 | C11 | C10 | 121.7° | 120.0° |
| C11 | C16 | H25 | 118.6° | 120.0° |
| C11 | C10 | H19 | 106.9° | 109.5° |
| C11 | C10 | H20 | 106.9° | 109.5° |
| C32 | C31 | C30 | 119.8° | 118.4° |
| C31 | C32 | C33 | 118.7° | 119.2° |
| C32 | C31 | H2 | 120.1° | 120.8° |
| C31 | C32 | H41 | 120.6° | 120.4° |
| C31 | C30 | C29 | 120.7° | 119.2° |
| C30 | C31 | H2 | 120.1° | 120.8° |
| C31 | C30 | H42 | 119.7° | 120.4° |
| N2 | C17 | O4 | 124.3° | 120.0° |
| C17 | N2 | C18 | 124.7° | 120.0° |
| C17 | N2 | H7 | 117.6° | 120.0° |
| C19 | C18 | N2 | 112.5° | 109.4° |
| C19 | C18 | C27 | 110.9° | 109.5° |
| C19 | C18 | H26 | 107.9° | 109.5° |
| C18 | C19 | H27 | 109.8° | 109.5° |
| C18 | C19 | H28 | 109.8° | 109.5° |
| N2 | C18 | C27 | 109.9° | 109.5° |
| C18 | N2 | H7 | 117.6° | 120.0° |
| N2 | C18 | H26 | 108.1° | 109.5° |
| C32 | C33 | N3 | 120.2° | 120.7° |
| C32 | C33 | H40 | 119.9° | 119.6° |
| C33 | C32 | H41 | 120.6° | 120.4° |
| C30 | C29 | N3 | 120.3° | 120.8° |
| C30 | C29 | S | 120.1° | 119.6° |
| C29 | C30 | H42 | 119.7° | 120.4° |
| C18 | C27 | C28 | 114.2° | 109.5° |
| C27 | C18 | H26 | 107.3° | 109.5° |
| C18 | C27 | H36 | 108.3° | 109.5° |
| C18 | C27 | H37 | 108.3° | 109.5° |
| C33 | N3 | C29 | 120.3° | 121.7° |
| N3 | C33 | H40 | 119.9° | 119.6° |
| N3 | C29 | S | 119.5° | 119.6° |
| C29 | S | C28 | 110.1° | 104.4° |
| C29 | S | O6 | 112.8° | 104.3° |
| C29 | S | O5 | 107.8° | 104.3° |
| C27 | C28 | S | 111.9° | 109.5° |
| C28 | C27 | H36 | 108.3° | 109.4° |
| C28 | C27 | H37 | 108.3° | 109.4° |
| C27 | C28 | H38 | 108.9° | 109.4° |
| C27 | C28 | H39 | 108.9° | 109.4° |
| C28 | S | O6 | 102.6° | 110.6° |
| C28 | S | O5 | 113.1° | 110.5° |
| S | C28 | H38 | 108.8° | 109.5° |
| S | C28 | H39 | 108.9° | 109.5° |
| O6 | S | O5 | 110.4° | 121.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.7° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.7° |
| H19 | C10 | H20 | 109.4° | 109.4° |
| H27 | C19 | H28 | 109.4° | 109.5° |
| H29 | C20 | H30 | 109.4° | 109.5° |
| H36 | C27 | H37 | 109.4° | 109.5° |
| H38 | C28 | H39 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H11 | 120.3° | 120.0° |
| C | C1 | O | H12 | 120.3° | 120.0° |
| C | C1 | O | C2 | 82.5° | 180.0° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | H11 | H12 | 119.1° | 120.0° |
| C1 | O | C2 | C3 | 144.7° | 180.0° |
| C1 | O | C2 | O1 | 37.0° | 0.0° |
| O | C1 | C | H8 | 180.0° | 60.0° |
| O | C1 | C | H9 | 60.0° | 60.0° |
| O | C1 | C | H10 | 60.0° | 180.0° |
| O | C1 | H11 | H12 | 119.1° | 120.0° |
| O | C2 | C3 | O1 | 178.5° | 179.9° |
| O | C2 | C3 | C4 | 97.0° | 180.0° |
| O | C2 | C3 | C7 | 145.5° | 60.0° |
| O | C2 | C3 | H1 | 24.0° | 60.0° |
| C2 | O | C1 | H11 | 157.2° | 60.0° |
| C2 | O | C1 | H12 | 37.8° | 60.0° |
| C2 | C3 | C4 | C7 | 117.1° | 120.0° |
| C2 | C3 | C4 | H1 | 120.9° | 120.0° |
| C2 | C3 | C7 | H1 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 178.2° | 178.6° |
| C2 | C3 | C7 | C6 | 169.5° | 178.6° |
| C2 | C3 | C4 | H3 | 61.6° | 61.4° |
| C2 | C3 | C4 | H4 | 58.0° | 58.7° |
| C2 | C3 | C7 | H13 | 50.1° | 58.7° |
| C2 | C3 | C7 | H14 | 71.1° | 61.4° |
| O1 | C2 | C3 | C4 | 81.4° | 0.1° |
| O1 | C2 | C3 | C7 | 36.1° | 120.1° |
| O1 | C2 | C3 | H1 | 157.5° | 120.0° |
| C4 | C3 | C7 | H1 | 121.3° | 120.0° |
| C3 | C4 | C5 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | H4 | 120.2° | 119.9° |
| C3 | C4 | C5 | N | 46.0° | 54.7° |
| C4 | C3 | C7 | C6 | 72.4° | 61.4° |
| C3 | C4 | H3 | H4 | 119.4° | 120.1° |
| C3 | C4 | C5 | H5 | 165.9° | 174.4° |
| C3 | C4 | C5 | H6 | 74.0° | 65.1° |
| C4 | C3 | C7 | H13 | 168.2° | 178.7° |
| C4 | C3 | C7 | H14 | 46.9° | 58.6° |
| C7 | C3 | C4 | C5 | 64.6° | 61.4° |
| C3 | C7 | C6 | H13 | 119.4° | 120.0° |
| C3 | C7 | C6 | H14 | 119.4° | 120.0° |
| C3 | C7 | C6 | N | 63.8° | 54.6° |
| C7 | C3 | C4 | H3 | 55.5° | 58.6° |
| C7 | C3 | C4 | H4 | 175.2° | 178.7° |
| C3 | C7 | H13 | H14 | 121.8° | 120.1° |
| C3 | C7 | C6 | H15 | 55.9° | 65.1° |
| C3 | C7 | C6 | H16 | 176.5° | 174.4° |
| C4 | C5 | N | H5 | 120.0° | 119.8° |
| C4 | C5 | N | H6 | 120.0° | 119.8° |
| C4 | C5 | N | C6 | 42.7° | 53.6° |
| C4 | C5 | N | C8 | 139.0° | 126.4° |
| C5 | C4 | C3 | H1 | 57.3° | 58.6° |
| C5 | C4 | H3 | H4 | 119.4° | 120.0° |
| C4 | C5 | H5 | H6 | 120.2° | 120.5° |
| C5 | N | C6 | C7 | 51.5° | 53.6° |
| C5 | N | C6 | C8 | 178.2° | 180.0° |
| C5 | N | C8 | O2 | 2.1° | 5.2° |
| C5 | N | C8 | N1 | 178.1° | 174.8° |
| N | C5 | C4 | H3 | 74.2° | 65.4° |
| N | C5 | C4 | H4 | 166.2° | 174.6° |
| N | C5 | H5 | H6 | 120.1° | 120.3° |
| C5 | N | C6 | H15 | 68.2° | 66.2° |
| C5 | N | C6 | H16 | 171.1° | 173.4° |
| C7 | C6 | N | H15 | 119.7° | 119.8° |
| C7 | C6 | N | H16 | 119.6° | 119.8° |
| C7 | C6 | N | C8 | 130.3° | 126.4° |
| C6 | C7 | C3 | H1 | 48.9° | 58.7° |
| C6 | C7 | H13 | H14 | 121.8° | 120.1° |
| C7 | C6 | H15 | H16 | 121.0° | 120.4° |
| C6 | N | C8 | O2 | 176.1° | 174.8° |
| C6 | N | C8 | N1 | 3.7° | 5.2° |
| C6 | N | C5 | H5 | 162.7° | 173.4° |
| C6 | N | C5 | H6 | 77.3° | 66.2° |
| N | C6 | C7 | H13 | 176.8° | 174.6° |
| N | C6 | C7 | H14 | 55.6° | 65.3° |
| N | C6 | H15 | H16 | 121.0° | 120.4° |
| N | C8 | O2 | N1 | 179.8° | 179.9° |
| N | C8 | N1 | C9 | 176.1° | 174.7° |
| C8 | N | C5 | H5 | 19.0° | 6.5° |
| C8 | N | C5 | H6 | 101.0° | 113.8° |
| C8 | N | C6 | H15 | 110.0° | 113.9° |
| C8 | N | C6 | H16 | 10.6° | 6.6° |
| N | C8 | N1 | H17 | 3.9° | 5.4° |
| C25 | C24 | C23 | H33 | 180.0° | 179.7° |
| C24 | C25 | C26 | H34 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 2.4° | 0.0° |
| C24 | C25 | C26 | C21 | 1.5° | 0.6° |
| C25 | C24 | C23 | H32 | 177.6° | 180.0° |
| C24 | C25 | C26 | H35 | 178.5° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.3° |
| C24 | C23 | C22 | H32 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 2.2° | 0.0° |
| C24 | C23 | C22 | H31 | 177.8° | 180.0° |
| C23 | C24 | C25 | H34 | 179.4° | 180.0° |
| C25 | C26 | C21 | H35 | 180.0° | 179.4° |
| C25 | C26 | C21 | C22 | 1.7° | 0.6° |
| C25 | C26 | C21 | C20 | 179.6° | 179.7° |
| C26 | C25 | C24 | H33 | 179.4° | 180.0° |
| C23 | C22 | C21 | C26 | 0.1° | 0.3° |
| C23 | C22 | C21 | H31 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 177.9° | 180.0° |
| C22 | C23 | C24 | H33 | 177.6° | 179.7° |
| O2 | C8 | N1 | C9 | 3.7° | 5.3° |
| O2 | C8 | N1 | H17 | 176.3° | 174.7° |
| C8 | N1 | C9 | H17 | 180.0° | 179.9° |
| C8 | N1 | C9 | C17 | 59.7° | 155.0° |
| C8 | N1 | C9 | C10 | 175.3° | 85.0° |
| C8 | N1 | C9 | H18 | 55.8° | 35.0° |
| C26 | C21 | C22 | C20 | 178.1° | 179.7° |
| C26 | C21 | C20 | C19 | 71.0° | 90.3° |
| C26 | C21 | C20 | H29 | 49.1° | 149.7° |
| C26 | C21 | C20 | H30 | 168.9° | 29.7° |
| C26 | C21 | C22 | H31 | 179.8° | 179.6° |
| C21 | C26 | C25 | H34 | 178.5° | 179.6° |
| C22 | C21 | C20 | C19 | 111.1° | 90.0° |
| C22 | C21 | C20 | H29 | 128.8° | 30.0° |
| C22 | C21 | C20 | H30 | 9.0° | 150.0° |
| C21 | C22 | C23 | H32 | 177.8° | 180.0° |
| C22 | C21 | C26 | H35 | 178.3° | 180.0° |
| C21 | C20 | C19 | H29 | 120.1° | 120.0° |
| C21 | C20 | C19 | H30 | 120.1° | 120.0° |
| C21 | C20 | C19 | C18 | 169.2° | 180.0° |
| C21 | C20 | C19 | H27 | 71.0° | 60.0° |
| C21 | C20 | C19 | H28 | 49.3° | 60.0° |
| C21 | C20 | H29 | H30 | 119.7° | 120.0° |
| C20 | C21 | C22 | H31 | 2.1° | 0.1° |
| C20 | C21 | C26 | H35 | 0.4° | 0.3° |
| N1 | C9 | C17 | C10 | 127.7° | 120.0° |
| N1 | C9 | C17 | H18 | 116.3° | 120.0° |
| N1 | C9 | C10 | H18 | 120.1° | 120.0° |
| N1 | C9 | C10 | C11 | 60.2° | 65.0° |
| N1 | C9 | C17 | N2 | 135.6° | 180.0° |
| N1 | C9 | C17 | O4 | 50.0° | 0.1° |
| N1 | C9 | C10 | H19 | 61.2° | 55.1° |
| N1 | C9 | C10 | H20 | 178.4° | 175.0° |
| O3 | C14 | C13 | C15 | 177.7° | 180.0° |
| O3 | C14 | C13 | C12 | 177.8° | 180.0° |
| O3 | C14 | C15 | C16 | 178.1° | 180.0° |
| O3 | C14 | C13 | H22 | 2.3° | 0.0° |
| O3 | C14 | C15 | H24 | 1.9° | 0.0° |
| C14 | C13 | C12 | H22 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 2.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | H21 | 177.9° | 180.0° |
| C13 | C14 | O3 | H23 | 180.0° | 90.0° |
| C13 | C14 | C15 | H24 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | H21 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 3.6° | 0.0° |
| C13 | C12 | C11 | C10 | 178.8° | 179.8° |
| C20 | C19 | C18 | H27 | 119.8° | 120.0° |
| C20 | C19 | C18 | H28 | 119.8° | 120.0° |
| C20 | C19 | C18 | N2 | 69.8° | 65.0° |
| C20 | C19 | C18 | C27 | 166.6° | 175.0° |
| C20 | C19 | C18 | H26 | 49.3° | 55.0° |
| C20 | C19 | H27 | H28 | 120.5° | 120.0° |
| C19 | C20 | H29 | H30 | 119.7° | 120.0° |
| C14 | C15 | C16 | H24 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 1.4° | 0.0° |
| C15 | C14 | C13 | H22 | 179.9° | 180.0° |
| C15 | C14 | O3 | H23 | 2.4° | 89.9° |
| C14 | C15 | C16 | H25 | 178.6° | 179.8° |
| C17 | C9 | C10 | H18 | 115.7° | 120.0° |
| C17 | C9 | C10 | C11 | 175.6° | 175.0° |
| C9 | C17 | N2 | O4 | 174.3° | 179.9° |
| C9 | C17 | N2 | C18 | 176.4° | 180.0° |
| C9 | C17 | N2 | H7 | 3.6° | 0.0° |
| C17 | C9 | N1 | H17 | 120.3° | 25.0° |
| C17 | C9 | C10 | H19 | 62.9° | 65.0° |
| C17 | C9 | C10 | H20 | 54.2° | 55.0° |
| C9 | C10 | C11 | C12 | 88.5° | 89.8° |
| C9 | C10 | C11 | C16 | 96.6° | 90.0° |
| C9 | C10 | C11 | H19 | 121.4° | 120.0° |
| C9 | C10 | C11 | H20 | 121.4° | 120.0° |
| C10 | C9 | C17 | N2 | 96.7° | 60.0° |
| C10 | C9 | C17 | O4 | 77.8° | 120.0° |
| C10 | C9 | N1 | H17 | 4.7° | 95.1° |
| C9 | C10 | H19 | H20 | 115.5° | 119.9° |
| C12 | C11 | C16 | C15 | 3.3° | 0.0° |
| C12 | C11 | C16 | C10 | 175.2° | 179.8° |
| C12 | C11 | C10 | H19 | 32.9° | 150.2° |
| C12 | C11 | C10 | H20 | 150.0° | 30.2° |
| C11 | C12 | C13 | H22 | 177.9° | 180.0° |
| C12 | C11 | C16 | H25 | 176.7° | 179.8° |
| C15 | C16 | C11 | H25 | 180.0° | 179.7° |
| C15 | C16 | C11 | C10 | 178.5° | 179.7° |
| C16 | C11 | C10 | H19 | 142.0° | 30.0° |
| C16 | C11 | C10 | H20 | 24.8° | 150.0° |
| C16 | C11 | C12 | H21 | 176.3° | 180.0° |
| C11 | C16 | C15 | H24 | 178.7° | 180.0° |
| C11 | C10 | C9 | H18 | 59.9° | 55.0° |
| C11 | C10 | H19 | H20 | 115.5° | 120.0° |
| C10 | C11 | C12 | H21 | 1.2° | 0.2° |
| C10 | C11 | C16 | H25 | 1.5° | 0.0° |
| C32 | C31 | C30 | H2 | 180.0° | 179.7° |
| C31 | C32 | C33 | H41 | 180.0° | 179.9° |
| C32 | C31 | C30 | C29 | 0.2° | 0.1° |
| C31 | C32 | C33 | N3 | 1.7° | 0.1° |
| C31 | C32 | C33 | H40 | 178.3° | 180.0° |
| C32 | C31 | C30 | H42 | 179.8° | 179.9° |
| C30 | C31 | C32 | C33 | 0.5° | 0.1° |
| C31 | C30 | C29 | H42 | 180.0° | 180.0° |
| C31 | C30 | C29 | N3 | 0.4° | 0.1° |
| C31 | C30 | C29 | S | 177.9° | 180.0° |
| C30 | C31 | C32 | H41 | 179.5° | 180.0° |
| C17 | N2 | C18 | C19 | 121.4° | 85.0° |
| C17 | N2 | C18 | H7 | 180.0° | 180.0° |
| C17 | N2 | C18 | C27 | 114.5° | 155.0° |
| N2 | C17 | C9 | H18 | 19.2° | 60.0° |
| C17 | N2 | C18 | H26 | 2.3° | 35.0° |
| O4 | C17 | N2 | C18 | 2.1° | 0.0° |
| O4 | C17 | N2 | H7 | 177.9° | 179.9° |
| O4 | C17 | C9 | H18 | 166.3° | 120.1° |
| C19 | C18 | N2 | C27 | 124.1° | 120.0° |
| C19 | C18 | N2 | H26 | 119.0° | 120.0° |
| C19 | C18 | C27 | H26 | 117.6° | 120.0° |
| C19 | C18 | C27 | C28 | 57.4° | 175.0° |
| C19 | C18 | N2 | H7 | 58.7° | 95.0° |
| C18 | C19 | H27 | H28 | 120.5° | 120.0° |
| C18 | C19 | C20 | H29 | 49.1° | 60.0° |
| C18 | C19 | C20 | H30 | 70.7° | 60.0° |
| C19 | C18 | C27 | H36 | 178.1° | 55.0° |
| C19 | C18 | C27 | H37 | 63.3° | 65.0° |
| N2 | C18 | C27 | H26 | 117.3° | 120.0° |
| N2 | C18 | C27 | C28 | 67.6° | 65.0° |
| N2 | C18 | C19 | H27 | 170.3° | 55.0° |
| N2 | C18 | C19 | H28 | 50.0° | 175.0° |
| N2 | C18 | C27 | H36 | 53.1° | 175.0° |
| N2 | C18 | C27 | H37 | 171.7° | 55.0° |
| C32 | C33 | N3 | H40 | 180.0° | 179.9° |
| C32 | C33 | N3 | C29 | 2.3° | 0.0° |
| C33 | C32 | C31 | H2 | 179.5° | 179.7° |
| C30 | C29 | N3 | C33 | 1.6° | 0.0° |
| C30 | C29 | N3 | S | 177.6° | 180.0° |
| C30 | C29 | S | C28 | 75.0° | 90.0° |
| C30 | C29 | S | O6 | 39.0° | 26.1° |
| C30 | C29 | S | O5 | 161.2° | 153.9° |
| C29 | C30 | C31 | H2 | 179.8° | 179.7° |
| C18 | C27 | C28 | H36 | 120.7° | 120.0° |
| C18 | C27 | C28 | H37 | 120.7° | 120.0° |
| C18 | C27 | C28 | S | 114.0° | 180.0° |
| C27 | C18 | N2 | H7 | 65.4° | 25.0° |
| C27 | C18 | C19 | H27 | 46.8° | 65.0° |
| C27 | C18 | C19 | H28 | 73.5° | 55.0° |
| C18 | C27 | H36 | H37 | 117.8° | 120.0° |
| C18 | C27 | C28 | H38 | 6.3° | 60.0° |
| C18 | C27 | C28 | H39 | 125.6° | 60.0° |
| C33 | N3 | C29 | S | 179.2° | 180.0° |
| N3 | C33 | C32 | H41 | 178.3° | 179.9° |
| N3 | C29 | S | C28 | 102.6° | 90.0° |
| N3 | C29 | S | O6 | 143.5° | 153.9° |
| N3 | C29 | S | O5 | 21.3° | 26.1° |
| C29 | N3 | C33 | H40 | 177.7° | 180.0° |
| N3 | C29 | C30 | H42 | 179.6° | 179.9° |
| C29 | S | C28 | C27 | 68.4° | 180.0° |
| C29 | S | C28 | O6 | 120.3° | 111.6° |
| C29 | S | C28 | O5 | 120.7° | 111.6° |
| C29 | S | O6 | O5 | 120.7° | 116.7° |
| C29 | S | C28 | H38 | 52.0° | 60.0° |
| C29 | S | C28 | H39 | 171.2° | 60.0° |
| S | C29 | C30 | H42 | 2.1° | 0.1° |
| C27 | C28 | S | H38 | 120.4° | 119.9° |
| C27 | C28 | S | H39 | 120.4° | 120.0° |
| C27 | C28 | S | O6 | 171.3° | 68.4° |
| C27 | C28 | S | O5 | 52.3° | 68.4° |
| C28 | C27 | C18 | H26 | 175.1° | 55.0° |
| C28 | C27 | H36 | H37 | 117.8° | 119.9° |
| C27 | C28 | H38 | H39 | 118.9° | 120.0° |
| C28 | S | O6 | O5 | 120.9° | 131.5° |
| S | C28 | C27 | H36 | 125.3° | 60.0° |
| S | C28 | C27 | H37 | 6.7° | 60.0° |
| S | C28 | H38 | H39 | 118.9° | 120.1° |
| O6 | S | C28 | H38 | 68.3° | 51.6° |
| O6 | S | C28 | H39 | 50.9° | 171.6° |
| O5 | S | C28 | H38 | 172.7° | 171.7° |
| O5 | S | C28 | H39 | 68.0° | 51.6° |
| H1 | C3 | C4 | H3 | 177.5° | 178.6° |
| H1 | C3 | C4 | H4 | 62.9° | 61.3° |
| H1 | C3 | C7 | H13 | 70.5° | 61.3° |
| H1 | C3 | C7 | H14 | 168.2° | 178.6° |
| H2 | C31 | C32 | H41 | 0.4° | 0.4° |
| H2 | C31 | C30 | H42 | 0.2° | 0.3° |
| H3 | C4 | C5 | H5 | 45.7° | 54.4° |
| H3 | C4 | C5 | H6 | 165.8° | 174.9° |
| H4 | C4 | C5 | H5 | 73.9° | 65.7° |
| H4 | C4 | C5 | H6 | 46.2° | 54.8° |
| H7 | N2 | C18 | H26 | 177.7° | 145.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H8 | C | C1 | H11 | 59.7° | 60.0° |
| H8 | C | C1 | H12 | 59.7° | 180.0° |
| H9 | C | C1 | H11 | 60.3° | 180.0° |
| H9 | C | C1 | H12 | 179.7° | 60.0° |
| H10 | C | C1 | H11 | 179.7° | 60.0° |
| H10 | C | C1 | H12 | 60.3° | 60.0° |
| H13 | C7 | C6 | H15 | 63.5° | 54.8° |
| H13 | C7 | C6 | H16 | 57.1° | 65.6° |
| H14 | C7 | C6 | H15 | 175.2° | 174.9° |
| H14 | C7 | C6 | H16 | 64.1° | 54.4° |
| H17 | N1 | C9 | H18 | 124.3° | 144.9° |
| H18 | C9 | C10 | H19 | 178.7° | 175.1° |
| H18 | C9 | C10 | H20 | 61.5° | 65.0° |
| H21 | C12 | C13 | H22 | 2.1° | 0.0° |
| H24 | C15 | C16 | H25 | 1.4° | 0.2° |
| H26 | C18 | C19 | H27 | 70.5° | 175.0° |
| H26 | C18 | C19 | H28 | 169.2° | 65.0° |
| H26 | C18 | C27 | H36 | 64.2° | 65.0° |
| H26 | C18 | C27 | H37 | 54.4° | 175.0° |
| H27 | C19 | C20 | H29 | 168.9° | 180.0° |
| H27 | C19 | C20 | H30 | 49.1° | 60.0° |
| H28 | C19 | C20 | H29 | 70.8° | 60.0° |
| H28 | C19 | C20 | H30 | 169.4° | 180.0° |
| H31 | C22 | C23 | H32 | 2.2° | 0.1° |
| H32 | C23 | C24 | H33 | 2.4° | 0.2° |
| H33 | C24 | C25 | H34 | 0.7° | 0.2° |
| H34 | C25 | C26 | H35 | 1.5° | 0.3° |
| H36 | C27 | C28 | H38 | 114.4° | 180.0° |
| H36 | C27 | C28 | H39 | 4.9° | 60.0° |
| H37 | C27 | C28 | H38 | 127.1° | 60.0° |
| H37 | C27 | C28 | H39 | 113.7° | NaN° |
| H40 | C33 | C32 | H41 | 1.7° | 0.1° |
