9UE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.52Å | 1.56Å | |
| C5 | C4 | sing | 1.50Å | 1.50Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C19 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | C29 | sing | 1.50Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 1.46Å | |
| O1 | C4 | doub | 1.21Å | 1.20Å | |
| C4 | O | sing | 1.34Å | 1.34Å | |
| C34 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| BR | C28 | sing | 1.89Å | 1.87Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | C15 | sing | 1.51Å | 1.51Å | |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C8 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| O | C3 | sing | 1.45Å | 1.47Å | |
| C33 | C32 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C35 | sing | 1.53Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.35Å | 1.36Å | |
| C10 | C18 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.50Å | 1.53Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C17 | C12 | sing | 1.52Å | 1.53Å | |
| C15 | C14 | doub | 1.31Å | 1.33Å | |
| C9 | O3 | doub | 1.22Å | 1.22Å | |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | O5 | sing | 1.36Å | 1.36Å | |
| C28 | C21 | doub | 1.34Å | 1.37Å | Aromatic |
| C28 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.47Å | 1.43Å | Aromatic |
| N2 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O4 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.52Å | 1.54Å | |
| N3 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | H1 | sing | 1.09Å | 1.10Å | |
| C35 | H2 | sing | 1.09Å | 1.10Å | |
| C35 | H3 | sing | 1.09Å | 1.10Å | |
| C34 | H4 | sing | 1.08Å | 1.08Å | |
| C33 | H5 | sing | 1.08Å | 1.08Å | |
| C31 | H6 | sing | 1.08Å | 1.08Å | |
| C30 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.10Å | 1.10Å | |
| C5 | H16 | sing | 1.10Å | 1.10Å | |
| C6 | H17 | sing | 1.10Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.08Å | |
| N2 | H35 | sing | 0.98Å | 1.00Å | |
| C13 | H36 | sing | 1.10Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.10Å | 1.10Å | |
| C10 | H39 | sing | 1.10Å | 1.10Å | |
| C8 | H40 | sing | 1.10Å | 1.10Å | |
| O5 | H41 | sing | 0.97Å | 0.95Å | |
| N | H42 | sing | 0.97Å | 1.00Å | |
| C | H43 | sing | 1.09Å | 1.10Å | |
| C | H44 | sing | 1.09Å | 1.10Å | |
| C | H45 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | N | 122.9° | 120.6° |
| O2 | C7 | C8 | 119.3° | 120.0° |
| C6 | C5 | C4 | 115.8° | 113.3° |
| C5 | C6 | C29 | 119.0° | 112.8° |
| C5 | C6 | N | 109.4° | 110.0° |
| C6 | C5 | H15 | 107.9° | 108.9° |
| C6 | C5 | H16 | 107.9° | 110.0° |
| C5 | C6 | H17 | 103.7° | 108.1° |
| C5 | C4 | O1 | 124.8° | 121.6° |
| C5 | C4 | O | 111.2° | 118.4° |
| C4 | C5 | H15 | 107.9° | 108.7° |
| C4 | C5 | H16 | 107.9° | 108.9° |
| C | C1 | C2 | 111.4° | 108.5° |
| C | C1 | C15 | 110.5° | 109.5° |
| C | C1 | H11 | 108.2° | 110.0° |
| C1 | C | H43 | 109.5° | 109.5° |
| C1 | C | H44 | 109.5° | 109.4° |
| C1 | C | H45 | 109.4° | 109.4° |
| C19 | N1 | C8 | 117.2° | 118.9° |
| C19 | N1 | C9 | 125.3° | 121.7° |
| N1 | C19 | H21 | 109.5° | 109.5° |
| N1 | C19 | H22 | 109.5° | 109.5° |
| N1 | C19 | H23 | 109.4° | 109.5° |
| C29 | C6 | N | 114.4° | 110.2° |
| C6 | C29 | C34 | 118.3° | 120.0° |
| C6 | C29 | C30 | 123.6° | 119.9° |
| C29 | C6 | H17 | 104.0° | 107.4° |
| C6 | N | C7 | 116.7° | 120.2° |
| N | C6 | H17 | 104.6° | 108.2° |
| C6 | N | H42 | 121.7° | 119.7° |
| O1 | C4 | O | 124.0° | 119.9° |
| C4 | O | C3 | 117.5° | 119.2° |
| C29 | C34 | C33 | 121.3° | 120.1° |
| C34 | C29 | C30 | 118.0° | 120.1° |
| C29 | C34 | H4 | 119.3° | 120.0° |
| C34 | C33 | C32 | 119.9° | 119.9° |
| C33 | C34 | H4 | 119.3° | 119.9° |
| C34 | C33 | H5 | 120.1° | 120.0° |
| N | C7 | C8 | 117.7° | 119.4° |
| C7 | N | H42 | 121.6° | 120.0° |
| C7 | C8 | C20 | 106.2° | 110.3° |
| C7 | C8 | N1 | 110.1° | 110.5° |
| C7 | C8 | H40 | 108.5° | 109.0° |
| BR | C28 | C21 | 128.3° | 125.0° |
| BR | C28 | N3 | 120.1° | 125.1° |
| C2 | C1 | C15 | 110.2° | 108.4° |
| C1 | C2 | C3 | 117.8° | 110.2° |
| C2 | C1 | H11 | 108.0° | 108.7° |
| C1 | C2 | H12 | 107.3° | 108.5° |
| C1 | C2 | H13 | 107.3° | 108.8° |
| C1 | C15 | C14 | 131.4° | 123.8° |
| C15 | C1 | H11 | 108.4° | 111.6° |
| C1 | C15 | H34 | 114.3° | 118.3° |
| C29 | C30 | C31 | 121.1° | 120.0° |
| C29 | C30 | H7 | 119.5° | 120.0° |
| C8 | C20 | C21 | 116.6° | 109.5° |
| C20 | C8 | N1 | 114.4° | 110.0° |
| C8 | C20 | H19 | 107.7° | 109.4° |
| C8 | C20 | H20 | 107.7° | 109.4° |
| C20 | C8 | H40 | 108.3° | 108.8° |
| C20 | C21 | C28 | 128.4° | 126.5° |
| C20 | C21 | C22 | 125.7° | 126.5° |
| C21 | C20 | H19 | 107.7° | 109.5° |
| C21 | C20 | H20 | 107.7° | 109.5° |
| O | C3 | C2 | 106.8° | 110.9° |
| O | C3 | C35 | 107.3° | 109.8° |
| O | C3 | H14 | 110.4° | 109.0° |
| C33 | C32 | C31 | 119.7° | 119.9° |
| C33 | C32 | O5 | 118.7° | 120.0° |
| C32 | C33 | H5 | 120.0° | 120.1° |
| C2 | C3 | C35 | 112.8° | 109.5° |
| C3 | C2 | H12 | 107.4° | 110.5° |
| C3 | C2 | H13 | 107.3° | 109.2° |
| C2 | C3 | H14 | 109.7° | 109.2° |
| C3 | C35 | H1 | 109.5° | 109.5° |
| C3 | C35 | H2 | 109.5° | 109.5° |
| C3 | C35 | H3 | 109.5° | 109.5° |
| C35 | C3 | H14 | 109.8° | 108.4° |
| C8 | N1 | C9 | 117.4° | 119.4° |
| N1 | C8 | H40 | 109.1° | 108.2° |
| N1 | C9 | C10 | 121.2° | 121.4° |
| N1 | C9 | O3 | 121.1° | 119.5° |
| C18 | C10 | C9 | 109.9° | 110.6° |
| C18 | C10 | N2 | 113.6° | 109.7° |
| C10 | C18 | H24 | 109.5° | 109.5° |
| C10 | C18 | H25 | 109.5° | 109.5° |
| C10 | C18 | H26 | 109.5° | 109.5° |
| C18 | C10 | H39 | 109.3° | 108.7° |
| C9 | C10 | N2 | 104.2° | 110.4° |
| C10 | C9 | O3 | 117.2° | 119.1° |
| C9 | C10 | H39 | 109.2° | 109.7° |
| C10 | N2 | C11 | 126.2° | 121.6° |
| C10 | N2 | H35 | 116.9° | 119.2° |
| N2 | C10 | H39 | 110.3° | 107.7° |
| C17 | C12 | C11 | 110.0° | 109.6° |
| C17 | C12 | C13 | 113.5° | 111.5° |
| C12 | C17 | H27 | 109.5° | 109.5° |
| C12 | C17 | H28 | 109.5° | 109.5° |
| C12 | C17 | H29 | 109.5° | 109.5° |
| C17 | C12 | H38 | 107.4° | 108.4° |
| C15 | C14 | C16 | 122.6° | 121.3° |
| C15 | C14 | C13 | 122.9° | 119.4° |
| C14 | C15 | H34 | 114.3° | 117.9° |
| C30 | C31 | C32 | 119.9° | 120.0° |
| C30 | C31 | H6 | 120.1° | 120.0° |
| C31 | C30 | H7 | 119.5° | 120.0° |
| C31 | C32 | O5 | 121.6° | 120.1° |
| C32 | C31 | H6 | 120.0° | 120.0° |
| C32 | O5 | H41 | 109.5° | 113.9° |
| C21 | C28 | N3 | 111.5° | 109.9° |
| C28 | C21 | C22 | 105.9° | 107.0° |
| C28 | N3 | C27 | 107.5° | 109.9° |
| C28 | N3 | H30 | 126.3° | 125.0° |
| C21 | C22 | C23 | 134.6° | 134.1° |
| C21 | C22 | C27 | 106.8° | 106.0° |
| N2 | C11 | O4 | 123.8° | 122.1° |
| N2 | C11 | C12 | 120.2° | 118.2° |
| C11 | N2 | H35 | 116.9° | 119.2° |
| O4 | C11 | C12 | 116.0° | 119.7° |
| C11 | C12 | C13 | 110.7° | 111.4° |
| C11 | C12 | H38 | 107.6° | 107.5° |
| C16 | C14 | C13 | 114.6° | 119.3° |
| C14 | C16 | H31 | 109.5° | 109.5° |
| C14 | C16 | H32 | 109.5° | 109.5° |
| C14 | C16 | H33 | 109.5° | 109.5° |
| C14 | C13 | C12 | 117.3° | 112.5° |
| C14 | C13 | H36 | 107.5° | 108.2° |
| C14 | C13 | H37 | 107.5° | 108.9° |
| C12 | C13 | H36 | 107.5° | 109.5° |
| C12 | C13 | H37 | 107.5° | 109.6° |
| C13 | C12 | H38 | 107.3° | 108.3° |
| N3 | C27 | C22 | 108.3° | 107.2° |
| N3 | C27 | C26 | 129.8° | 133.5° |
| C27 | N3 | H30 | 126.2° | 125.1° |
| C23 | C22 | C27 | 118.6° | 119.9° |
| C22 | C23 | C24 | 119.7° | 119.8° |
| C22 | C23 | H18 | 120.1° | 120.1° |
| C22 | C27 | C26 | 121.9° | 119.3° |
| C23 | C24 | C25 | 120.8° | 120.5° |
| C23 | C24 | H10 | 119.6° | 119.8° |
| C24 | C23 | H18 | 120.1° | 120.1° |
| C27 | C26 | C25 | 118.2° | 119.8° |
| C27 | C26 | H8 | 120.9° | 120.1° |
| C24 | C25 | C26 | 120.7° | 120.7° |
| C24 | C25 | H9 | 119.6° | 119.7° |
| C25 | C24 | H10 | 119.6° | 119.7° |
| C25 | C26 | H8 | 120.9° | 120.1° |
| C26 | C25 | H9 | 119.7° | 119.7° |
| H1 | C35 | H2 | 109.5° | 109.4° |
| H1 | C35 | H3 | 109.5° | 109.5° |
| H2 | C35 | H3 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.7° |
| H15 | C5 | H16 | 109.5° | 107.0° |
| H19 | C20 | H20 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H21 | C19 | H23 | 109.4° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.4° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H26 | 109.4° | 109.5° |
| H25 | C18 | H26 | 109.4° | 109.4° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H27 | C17 | H29 | 109.5° | 109.5° |
| H28 | C17 | H29 | 109.5° | 109.5° |
| H31 | C16 | H32 | 109.5° | 109.5° |
| H31 | C16 | H33 | 109.5° | 109.5° |
| H32 | C16 | H33 | 109.4° | 109.4° |
| H36 | C13 | H37 | 109.5° | 107.9° |
| H43 | C | H44 | 109.4° | 109.5° |
| H43 | C | H45 | 109.5° | 109.5° |
| H44 | C | H45 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | N | C6 | 2.5° | 19.5° |
| O2 | C7 | N | C8 | 177.7° | 179.4° |
| O2 | C7 | C8 | C20 | 34.8° | 121.3° |
| O2 | C7 | C8 | N1 | 89.5° | 0.6° |
| O2 | C7 | C8 | H40 | 151.0° | 119.3° |
| O2 | C7 | N | H42 | 177.5° | 159.4° |
| C6 | C5 | C4 | H15 | 120.9° | 121.2° |
| C6 | C5 | C4 | H16 | 120.9° | 122.7° |
| C5 | C6 | C29 | N | 132.0° | 123.3° |
| C5 | C6 | C29 | H17 | 114.6° | 119.1° |
| C5 | C6 | N | H17 | 110.5° | 117.9° |
| C6 | C5 | C4 | O1 | 83.5° | 53.5° |
| C6 | C5 | C4 | O | 98.1° | 129.3° |
| C5 | C6 | C29 | C34 | 123.9° | 100.0° |
| C5 | C6 | N | C7 | 94.7° | 36.1° |
| C5 | C6 | C29 | C30 | 54.1° | 80.0° |
| C6 | C5 | H15 | H16 | 117.1° | 118.8° |
| C5 | C6 | N | H42 | 85.3° | 145.1° |
| C4 | C5 | C6 | C29 | 43.7° | 11.7° |
| C4 | C5 | C6 | N | 90.4° | 111.7° |
| C5 | C4 | O1 | O | 178.1° | 177.2° |
| C5 | C4 | O | C3 | 141.3° | 166.7° |
| C4 | C5 | H15 | H16 | 117.2° | 117.4° |
| C4 | C5 | C6 | H17 | 158.5° | 130.4° |
| C | C1 | C2 | C15 | 123.1° | 118.8° |
| C | C1 | C2 | H11 | 118.6° | 119.6° |
| C | C1 | C15 | H11 | 118.4° | 122.0° |
| C | C1 | C2 | C3 | 98.4° | 90.4° |
| C | C1 | C15 | C14 | 66.5° | 90.1° |
| C | C1 | C2 | H12 | 140.4° | 148.5° |
| C | C1 | C2 | H13 | 22.8° | 29.2° |
| C | C1 | C15 | H34 | 113.5° | 88.6° |
| C1 | C | H43 | H44 | 120.0° | 120.0° |
| C1 | C | H43 | H45 | 120.0° | 120.0° |
| C1 | C | H44 | H45 | 120.0° | 119.9° |
| C19 | N1 | C8 | C7 | 3.3° | 131.0° |
| C19 | N1 | C8 | C20 | 122.8° | 107.0° |
| C19 | N1 | C8 | C9 | 178.0° | 179.5° |
| C19 | N1 | C9 | C10 | 9.6° | 5.1° |
| C19 | N1 | C9 | O3 | 162.2° | 174.4° |
| N1 | C19 | H21 | H22 | 120.0° | 120.0° |
| N1 | C19 | H21 | H23 | 120.0° | 120.0° |
| N1 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | N1 | C8 | H40 | 115.8° | 11.8° |
| C29 | C6 | N | H17 | 113.1° | 117.1° |
| C6 | C29 | C34 | C30 | 178.1° | 180.0° |
| C6 | C29 | C34 | C33 | 177.4° | 180.0° |
| C29 | C6 | N | C7 | 128.9° | 88.9° |
| C6 | C29 | C30 | C31 | 175.3° | 180.0° |
| C6 | C29 | C34 | H4 | 2.6° | 0.2° |
| C6 | C29 | C30 | H7 | 4.7° | 0.0° |
| C29 | C6 | C5 | H15 | 164.6° | 109.3° |
| C29 | C6 | C5 | H16 | 77.2° | 133.8° |
| C29 | C6 | N | H42 | 51.1° | 90.0° |
| N | C6 | C29 | C34 | 104.1° | 136.7° |
| C6 | N | C7 | H42 | 180.0° | 178.9° |
| C6 | N | C7 | C8 | 175.3° | 159.9° |
| N | C6 | C29 | C30 | 77.9° | 43.3° |
| N | C6 | C5 | H15 | 30.5° | 127.3° |
| N | C6 | C5 | H16 | 148.7° | 10.4° |
| O1 | C4 | O | C3 | 37.0° | 10.6° |
| O1 | C4 | C5 | H15 | 155.6° | 174.6° |
| O1 | C4 | C5 | H16 | 37.4° | 69.2° |
| C4 | O | C3 | C2 | 167.9° | 42.5° |
| C4 | O | C3 | C35 | 70.9° | 78.7° |
| C4 | O | C3 | H14 | 48.7° | 162.7° |
| O | C4 | C5 | H15 | 22.8° | 8.1° |
| O | C4 | C5 | H16 | 141.0° | 108.1° |
| C29 | C34 | C33 | H4 | 180.0° | 179.8° |
| C29 | C34 | C33 | C32 | 1.2° | 0.0° |
| C34 | C29 | C30 | C31 | 2.7° | 0.0° |
| C29 | C34 | C33 | H5 | 178.8° | 180.0° |
| C34 | C29 | C30 | H7 | 177.3° | 180.0° |
| C34 | C29 | C6 | H17 | 9.3° | 19.0° |
| C33 | C34 | C29 | C30 | 0.7° | 0.0° |
| C34 | C33 | C32 | H5 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 1.3° | 0.0° |
| C34 | C33 | C32 | O5 | 178.1° | 180.0° |
| N | C7 | C8 | C20 | 147.4° | 58.1° |
| N | C7 | C8 | N1 | 88.3° | 179.9° |
| C7 | N | C6 | H17 | 15.8° | 154.0° |
| N | C7 | C8 | H40 | 31.1° | 61.3° |
| C7 | C8 | C20 | N1 | 121.7° | 122.1° |
| C7 | C8 | C20 | H40 | 116.4° | 119.5° |
| C7 | C8 | C20 | C21 | 140.7° | 172.9° |
| C7 | C8 | N1 | H40 | 119.1° | 119.3° |
| C7 | C8 | N1 | C9 | 174.7° | 49.4° |
| C7 | C8 | C20 | H19 | 19.7° | 67.1° |
| C7 | C8 | C20 | H20 | 98.3° | 52.9° |
| C8 | C7 | N | H42 | 4.8° | 21.2° |
| BR | C28 | C21 | C20 | 2.1° | 0.3° |
| BR | C28 | C21 | N3 | 178.9° | 179.7° |
| BR | C28 | C21 | C22 | 178.1° | 179.7° |
| BR | C28 | N3 | C27 | 178.3° | 179.7° |
| BR | C28 | N3 | H30 | 1.7° | 0.2° |
| C2 | C1 | C15 | H11 | 118.1° | 119.8° |
| C1 | C2 | C3 | O | 65.5° | 110.6° |
| C1 | C2 | C3 | H12 | 121.2° | 119.9° |
| C1 | C2 | C3 | H13 | 121.2° | 119.4° |
| C1 | C2 | C3 | C35 | 176.9° | 128.0° |
| C2 | C1 | C15 | C14 | 57.0° | 151.7° |
| C1 | C2 | H12 | H13 | 116.2° | 118.7° |
| C1 | C2 | C3 | H14 | 54.2° | 9.4° |
| C2 | C1 | C15 | H34 | 123.0° | 29.7° |
| C2 | C1 | C | H43 | 180.0° | 60.0° |
| C2 | C1 | C | H44 | 60.0° | 180.0° |
| C2 | C1 | C | H45 | 60.0° | 60.0° |
| C15 | C1 | C2 | C3 | 138.5° | 150.8° |
| C1 | C15 | C14 | H34 | 180.0° | 178.7° |
| C1 | C15 | C14 | C16 | 0.8° | 0.6° |
| C1 | C15 | C14 | C13 | 177.8° | 179.7° |
| C15 | C1 | C2 | H12 | 17.3° | 29.7° |
| C15 | C1 | C2 | H13 | 100.3° | 89.6° |
| C15 | C1 | C | H43 | 57.1° | 58.2° |
| C15 | C1 | C | H44 | 177.1° | 61.9° |
| C15 | C1 | C | H45 | 62.9° | 178.2° |
| C29 | C30 | C31 | H7 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 2.7° | 0.1° |
| C30 | C29 | C34 | H4 | 179.2° | 179.8° |
| C29 | C30 | C31 | H6 | 177.3° | 180.0° |
| C30 | C29 | C6 | H17 | 168.7° | 161.0° |
| C8 | C20 | C21 | H19 | 121.1° | 120.0° |
| C8 | C20 | C21 | H20 | 121.0° | 120.0° |
| C20 | C8 | N1 | H40 | 121.4° | 118.8° |
| C20 | C8 | N1 | C9 | 55.2° | 72.6° |
| C8 | C20 | C21 | C28 | 136.2° | 90.0° |
| C8 | C20 | C21 | C22 | 43.6° | 90.0° |
| C8 | C20 | H19 | H20 | 116.7° | 119.9° |
| C21 | C20 | C8 | N1 | 97.6° | 65.0° |
| C20 | C21 | C28 | C22 | 179.9° | 180.0° |
| C20 | C21 | C28 | N3 | 179.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.5° | 0.0° |
| C20 | C21 | C22 | C27 | 179.2° | 180.0° |
| C21 | C20 | H19 | H20 | 116.7° | 120.0° |
| C21 | C20 | C8 | H40 | 24.3° | 53.4° |
| O | C3 | C2 | C35 | 117.6° | 121.4° |
| O | C3 | C2 | H14 | 119.7° | 120.1° |
| O | C3 | C35 | H14 | 120.0° | 118.9° |
| O | C3 | C35 | H1 | 180.0° | 178.0° |
| O | C3 | C35 | H2 | 60.0° | 58.0° |
| O | C3 | C35 | H3 | 60.0° | 62.0° |
| O | C3 | C2 | H12 | 55.7° | 9.2° |
| O | C3 | C2 | H13 | 173.3° | 129.9° |
| C33 | C32 | C31 | C30 | 0.6° | 0.1° |
| C33 | C32 | C31 | O5 | 179.4° | 180.0° |
| C32 | C33 | C34 | H4 | 178.8° | 179.8° |
| C33 | C32 | C31 | H6 | 179.4° | 180.0° |
| C33 | C32 | O5 | H41 | 180.0° | 90.0° |
| C2 | C3 | C35 | H14 | 122.7° | 119.0° |
| C2 | C3 | C35 | H1 | 62.7° | 60.0° |
| C2 | C3 | C35 | H2 | 177.3° | 180.0° |
| C2 | C3 | C35 | H3 | 57.3° | 60.0° |
| C3 | C2 | C1 | H11 | 20.2° | 29.2° |
| C3 | C2 | H12 | H13 | 116.2° | 120.4° |
| C3 | C35 | H1 | H2 | 120.0° | 120.0° |
| C3 | C35 | H1 | H3 | 120.0° | 120.0° |
| C3 | C35 | H2 | H3 | 120.0° | 120.0° |
| C35 | C3 | C2 | H12 | 61.9° | 112.2° |
| C35 | C3 | C2 | H13 | 55.7° | 8.5° |
| C8 | N1 | C9 | C10 | 168.2° | 175.4° |
| C8 | N1 | C9 | O3 | 20.0° | 5.1° |
| N1 | C8 | C20 | H19 | 141.3° | 55.1° |
| N1 | C8 | C20 | H20 | 23.4° | 175.0° |
| C8 | N1 | C19 | H21 | 180.0° | 90.0° |
| C8 | N1 | C19 | H22 | 60.0° | 150.0° |
| C8 | N1 | C19 | H23 | 60.0° | 30.0° |
| N1 | C9 | C10 | C18 | 145.5° | 82.8° |
| N1 | C9 | C10 | O3 | 172.2° | 179.4° |
| N1 | C9 | C10 | N2 | 92.3° | 155.7° |
| C9 | N1 | C19 | H21 | 2.2° | 89.5° |
| C9 | N1 | C19 | H22 | 117.8° | 30.5° |
| C9 | N1 | C19 | H23 | 122.2° | 150.5° |
| N1 | C9 | C10 | H39 | 25.6° | 37.1° |
| C9 | N1 | C8 | H40 | 66.2° | 168.7° |
| C18 | C10 | C9 | N2 | 122.1° | 121.6° |
| C18 | C10 | C9 | H39 | 120.0° | 119.9° |
| C18 | C10 | N2 | H39 | 123.2° | 118.2° |
| C18 | C10 | C9 | O3 | 42.3° | 97.8° |
| C18 | C10 | N2 | C11 | 38.5° | 63.9° |
| C10 | C18 | H24 | H25 | 120.1° | 120.0° |
| C10 | C18 | H24 | H26 | 120.0° | 120.0° |
| C10 | C18 | H25 | H26 | 120.0° | 120.0° |
| C18 | C10 | N2 | H35 | 141.5° | 115.5° |
| C9 | C10 | N2 | H39 | 117.2° | 119.7° |
| C9 | C10 | N2 | C11 | 158.2° | 58.2° |
| C9 | C10 | C18 | H24 | 180.0° | 60.0° |
| C9 | C10 | C18 | H25 | 60.0° | 180.0° |
| C9 | C10 | C18 | H26 | 60.0° | 60.0° |
| C9 | C10 | N2 | H35 | 21.8° | 122.5° |
| N2 | C10 | C9 | O3 | 79.9° | 23.8° |
| C10 | N2 | C11 | H35 | 180.0° | 179.4° |
| C10 | N2 | C11 | O4 | 41.7° | 5.0° |
| C10 | N2 | C11 | C12 | 141.7° | 176.3° |
| N2 | C10 | C18 | H24 | 63.6° | 178.0° |
| N2 | C10 | C18 | H25 | 56.4° | 58.0° |
| N2 | C10 | C18 | H26 | 176.4° | 62.0° |
| C17 | C12 | C11 | N2 | 89.2° | 110.8° |
| C17 | C12 | C11 | O4 | 94.0° | 67.9° |
| C17 | C12 | C11 | C13 | 126.3° | 123.9° |
| C17 | C12 | C11 | H38 | 116.7° | 117.6° |
| C17 | C12 | C13 | C14 | 11.0° | 51.4° |
| C17 | C12 | C13 | H38 | 118.6° | 119.2° |
| C12 | C17 | H27 | H28 | 120.0° | 120.0° |
| C12 | C17 | H27 | H29 | 120.0° | 120.0° |
| C12 | C17 | H28 | H29 | 120.0° | 120.0° |
| C17 | C12 | C13 | H36 | 110.1° | 69.0° |
| C17 | C12 | C13 | H37 | 132.2° | 172.7° |
| C15 | C14 | C16 | C13 | 178.7° | 179.1° |
| C15 | C14 | C13 | C12 | 68.1° | 83.8° |
| C14 | C15 | C1 | H11 | 175.1° | 31.9° |
| C15 | C14 | C16 | H31 | 180.0° | 0.0° |
| C15 | C14 | C16 | H32 | 60.0° | 120.0° |
| C15 | C14 | C16 | H33 | 60.0° | 120.0° |
| C15 | C14 | C13 | H36 | 170.8° | 155.0° |
| C15 | C14 | C13 | H37 | 53.1° | 37.9° |
| O3 | C9 | C10 | H39 | 162.3° | 142.3° |
| C30 | C31 | C32 | H6 | 180.0° | 179.9° |
| C30 | C31 | C32 | O5 | 179.9° | 179.9° |
| C31 | C32 | C33 | H5 | 178.7° | 180.0° |
| C32 | C31 | C30 | H7 | 177.4° | 180.0° |
| C31 | C32 | O5 | H41 | 0.6° | 89.9° |
| O5 | C32 | C33 | H5 | 1.9° | 0.0° |
| O5 | C32 | C31 | H6 | 0.1° | 0.1° |
| C21 | C28 | N3 | C27 | 0.6° | 0.0° |
| C28 | C21 | C22 | C23 | 177.6° | 180.0° |
| C28 | C21 | C22 | C27 | 0.7° | 0.0° |
| C28 | C21 | C20 | H19 | 102.7° | 150.0° |
| C28 | C21 | C20 | H20 | 15.2° | 30.0° |
| C21 | C28 | N3 | H30 | 179.4° | 179.9° |
| N3 | C28 | C21 | C22 | 0.8° | 0.0° |
| C28 | N3 | C27 | H30 | 180.0° | 180.0° |
| C28 | N3 | C27 | C22 | 0.2° | 0.0° |
| C28 | N3 | C27 | C26 | 177.8° | 180.0° |
| C21 | C22 | C27 | N3 | 0.3° | 0.0° |
| C21 | C22 | C23 | C27 | 178.1° | 180.0° |
| C21 | C22 | C23 | C24 | 178.6° | 179.9° |
| C21 | C22 | C27 | C26 | 178.5° | 180.0° |
| C21 | C22 | C23 | H18 | 1.3° | 0.1° |
| C22 | C21 | C20 | H19 | 77.4° | 30.0° |
| C22 | C21 | C20 | H20 | 164.7° | 150.0° |
| N2 | C11 | O4 | C12 | 176.7° | 178.7° |
| N2 | C11 | C12 | C13 | 37.1° | 125.4° |
| N2 | C11 | C12 | H38 | 154.1° | 6.8° |
| C11 | N2 | C10 | H39 | 84.6° | 177.9° |
| O4 | C11 | C12 | C13 | 139.8° | 55.9° |
| O4 | C11 | N2 | H35 | 138.3° | 175.6° |
| O4 | C11 | C12 | H38 | 22.8° | 174.5° |
| C11 | C12 | C13 | C14 | 113.2° | 71.4° |
| C11 | C12 | C13 | H38 | 117.2° | 118.0° |
| C11 | C12 | C17 | H27 | 180.0° | 176.2° |
| C11 | C12 | C17 | H28 | 60.0° | 56.2° |
| C11 | C12 | C17 | H29 | 60.0° | 63.8° |
| C12 | C11 | N2 | H35 | 38.3° | 3.0° |
| C11 | C12 | C13 | H36 | 125.6° | 168.3° |
| C11 | C12 | C13 | H37 | 7.9° | 50.0° |
| C16 | C14 | C13 | C12 | 113.3° | 97.0° |
| C14 | C16 | H31 | H32 | 120.0° | 120.0° |
| C14 | C16 | H31 | H33 | 120.0° | 120.1° |
| C14 | C16 | H32 | H33 | 120.0° | 120.0° |
| C16 | C14 | C15 | H34 | 179.2° | 178.1° |
| C16 | C14 | C13 | H36 | 7.9° | 24.1° |
| C16 | C14 | C13 | H37 | 125.6° | 141.2° |
| C14 | C13 | C12 | H36 | 121.1° | 120.4° |
| C14 | C13 | C12 | H37 | 121.1° | 121.4° |
| C13 | C14 | C16 | H31 | 1.3° | 179.1° |
| C13 | C14 | C16 | H32 | 121.4° | 59.1° |
| C13 | C14 | C16 | H33 | 118.7° | 60.8° |
| C13 | C14 | C15 | H34 | 2.2° | 1.0° |
| C14 | C13 | H36 | H37 | 116.4° | 117.7° |
| C14 | C13 | C12 | H38 | 129.6° | 170.6° |
| C13 | C12 | C17 | H27 | 55.3° | 60.0° |
| C13 | C12 | C17 | H28 | 175.4° | 180.0° |
| C13 | C12 | C17 | H29 | 64.7° | 60.0° |
| C12 | C13 | H36 | H37 | 116.4° | 119.3° |
| N3 | C27 | C22 | C23 | 178.3° | 180.0° |
| N3 | C27 | C22 | C26 | 178.2° | 180.0° |
| N3 | C27 | C26 | C25 | 177.3° | 180.0° |
| N3 | C27 | C26 | H8 | 2.7° | 0.0° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.0° |
| C22 | C23 | C24 | C25 | 1.8° | 0.0° |
| C22 | C23 | C24 | H10 | 178.3° | 180.0° |
| C27 | C22 | C23 | C24 | 0.5° | 0.0° |
| C22 | C27 | C26 | C25 | 0.4° | 0.0° |
| C22 | C27 | C26 | H8 | 179.6° | 180.0° |
| C27 | C22 | C23 | H18 | 179.5° | 179.9° |
| C22 | C27 | N3 | H30 | 179.8° | 179.9° |
| C23 | C24 | C25 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 2.4° | 0.0° |
| C23 | C24 | C25 | H9 | 177.6° | 180.0° |
| C27 | C26 | C25 | C24 | 1.7° | 0.0° |
| C27 | C26 | C25 | H8 | 180.0° | 180.0° |
| C27 | C26 | C25 | H9 | 178.3° | 180.0° |
| C26 | C27 | N3 | H30 | 2.2° | 0.1° |
| C24 | C25 | C26 | H9 | 180.0° | 180.0° |
| C24 | C25 | C26 | H8 | 178.3° | 180.0° |
| C25 | C24 | C23 | H18 | 178.2° | 179.9° |
| C26 | C25 | C24 | H10 | 177.7° | 179.9° |
| H1 | C35 | H2 | H3 | 120.0° | 120.0° |
| H1 | C35 | C3 | H14 | 60.0° | 59.0° |
| H2 | C35 | C3 | H14 | 60.0° | 60.9° |
| H3 | C35 | C3 | H14 | 180.0° | 179.1° |
| H4 | C34 | C33 | H5 | 1.2° | 0.2° |
| H6 | C31 | C30 | H7 | 2.7° | 0.1° |
| H8 | C26 | C25 | H9 | 1.7° | 0.0° |
| H9 | C25 | C24 | H10 | 2.4° | 0.0° |
| H10 | C24 | C23 | H18 | 1.8° | 0.0° |
| H11 | C1 | C2 | H12 | 101.0° | 91.9° |
| H11 | C1 | C2 | H13 | 141.4° | 148.9° |
| H11 | C1 | C15 | H34 | 4.9° | 149.4° |
| H11 | C1 | C | H43 | 61.4° | 178.8° |
| H11 | C1 | C | H44 | 58.5° | 61.1° |
| H11 | C1 | C | H45 | 178.5° | 58.8° |
| H12 | C2 | C3 | H14 | 175.4° | 129.3° |
| H13 | C2 | C3 | H14 | 67.0° | 110.0° |
| H15 | C5 | C6 | H17 | 80.6° | 9.3° |
| H16 | C5 | C6 | H17 | 37.6° | 107.6° |
| H17 | C6 | N | H42 | 164.2° | 27.2° |
| H19 | C20 | C8 | H40 | 96.8° | 173.5° |
| H20 | C20 | C8 | H40 | 145.3° | 66.6° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
| H24 | C18 | H25 | H26 | 119.9° | 120.0° |
| H24 | C18 | C10 | H39 | 60.1° | 60.4° |
| H25 | C18 | C10 | H39 | 179.9° | 59.5° |
| H26 | C18 | C10 | H39 | 59.9° | 179.5° |
| H27 | C17 | H28 | H29 | 120.0° | 120.0° |
| H27 | C17 | C12 | H38 | 63.2° | 59.2° |
| H28 | C17 | C12 | H38 | 56.8° | 60.8° |
| H29 | C17 | C12 | H38 | 176.8° | 179.2° |
| H31 | C16 | H32 | H33 | 120.0° | 120.0° |
| H35 | N2 | C10 | H39 | 95.4° | 2.7° |
| H36 | C13 | C12 | H38 | 8.5° | 50.2° |
| H37 | C13 | C12 | H38 | 109.3° | 68.0° |
| H43 | C | H44 | H45 | 120.0° | 120.1° |
