6XQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.31Å | |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | O2 | sing | 1.34Å | 1.21Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C12 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
| C9 | O5 | sing | 1.35Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.34Å | Aromatic |
| O5 | C14 | sing | 1.34Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.48Å | |
| C30 | C29 | sing | 1.51Å | 1.50Å | |
| C15 | C38 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C25 | doub | 1.32Å | 1.34Å | Aromatic |
| C37 | N1 | sing | 1.47Å | 1.46Å | |
| C17 | N1 | sing | 1.47Å | 1.46Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C34 | C32 | sing | 1.53Å | 1.53Å | |
| N1 | C18 | sing | 1.39Å | 1.42Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N2 | sing | 1.39Å | 1.41Å | |
| C32 | C35 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| N2 | C24 | sing | 1.35Å | 1.37Å | |
| N2 | C31 | sing | 1.47Å | 1.47Å | |
| O3 | C24 | doub | 1.22Å | 1.22Å | |
| C24 | C23 | sing | 1.47Å | 1.50Å | |
| C18 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | O4 | sing | 1.36Å | 1.37Å | |
| C36 | O4 | sing | 1.43Å | 1.42Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C35 | H12 | sing | 1.09Å | 1.10Å | |
| C35 | H13 | sing | 1.09Å | 1.10Å | |
| C35 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H27 | sing | 1.08Å | 1.08Å | |
| C21 | H28 | sing | 1.08Å | 1.08Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.08Å | 1.08Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H39 | sing | 1.09Å | 1.10Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C15 | H41 | sing | 1.09Å | 1.10Å | |
| C8 | H42 | sing | 1.08Å | 1.08Å | |
| C13 | H43 | sing | 1.08Å | 1.08Å | |
| C11 | H44 | sing | 1.08Å | 1.08Å | |
| C12 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C5 | 113.4° | 120.0° |
| O1 | C6 | O2 | 123.4° | 120.0° |
| C3 | C1 | C2 | 60.1° | 60.0° |
| C1 | C3 | C2 | 59.8° | 60.0° |
| C1 | C3 | C4 | 117.5° | 117.5° |
| C3 | C1 | H2 | 120.0° | 117.5° |
| C3 | C1 | H3 | 120.0° | 117.5° |
| C1 | C3 | H7 | 117.0° | 117.5° |
| C1 | C2 | C3 | 60.1° | 60.0° |
| C2 | C1 | H2 | 120.0° | 117.5° |
| C2 | C1 | H3 | 120.0° | 117.5° |
| C1 | C2 | H8 | 120.0° | 117.5° |
| C1 | C2 | H9 | 120.0° | 117.5° |
| C2 | C3 | C4 | 117.8° | 117.5° |
| C2 | C3 | H7 | 117.0° | 117.5° |
| C3 | C2 | H8 | 120.0° | 117.5° |
| C3 | C2 | H9 | 120.0° | 117.4° |
| C3 | C4 | C5 | 109.6° | 109.5° |
| C3 | C4 | C7 | 113.8° | 109.4° |
| C3 | C4 | H6 | 106.7° | 109.5° |
| C4 | C3 | H7 | 116.1° | 115.6° |
| C5 | C6 | O2 | 123.2° | 120.0° |
| C6 | C5 | C4 | 110.1° | 109.5° |
| C6 | C5 | H4 | 109.3° | 109.4° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C6 | O2 | H1 | 109.5° | 117.0° |
| C5 | C4 | C7 | 112.3° | 109.5° |
| C4 | C5 | H4 | 109.3° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C5 | C4 | H6 | 106.8° | 109.5° |
| C4 | C7 | C12 | 121.4° | 119.6° |
| C4 | C7 | C8 | 119.3° | 119.7° |
| C7 | C4 | H6 | 107.1° | 109.5° |
| C7 | C12 | C11 | 121.2° | 120.3° |
| C12 | C7 | C8 | 119.3° | 120.7° |
| C7 | C12 | H45 | 119.4° | 119.9° |
| C12 | C11 | C10 | 120.1° | 119.5° |
| C12 | C11 | H44 | 119.9° | 120.2° |
| C11 | C12 | H45 | 119.4° | 119.8° |
| C7 | C8 | C9 | 117.9° | 120.0° |
| C7 | C8 | H42 | 121.0° | 120.0° |
| C11 | C10 | C9 | 117.3° | 120.2° |
| C11 | C10 | C13 | 136.9° | 134.3° |
| C10 | C11 | H44 | 120.0° | 120.2° |
| C8 | C9 | C10 | 124.1° | 119.3° |
| C8 | C9 | O5 | 125.7° | 133.4° |
| C9 | C8 | H42 | 121.0° | 120.0° |
| C9 | C10 | C13 | 105.7° | 105.5° |
| C10 | C9 | O5 | 110.1° | 107.3° |
| C10 | C13 | C14 | 106.9° | 106.1° |
| C10 | C13 | H43 | 126.6° | 126.9° |
| C9 | O5 | C14 | 106.0° | 110.9° |
| C13 | C14 | O5 | 111.3° | 110.2° |
| C13 | C14 | C15 | 135.5° | 124.9° |
| C14 | C13 | H43 | 126.6° | 127.0° |
| O5 | C14 | C15 | 113.2° | 124.9° |
| C14 | C15 | C38 | 112.7° | 109.5° |
| C14 | C15 | C16 | 112.1° | 109.6° |
| C14 | C15 | H41 | 107.7° | 109.5° |
| C30 | C29 | C28 | 121.6° | 119.6° |
| C30 | C29 | N3 | 116.6° | 119.6° |
| C29 | C30 | H21 | 109.5° | 109.4° |
| C29 | C30 | H22 | 109.5° | 109.4° |
| C29 | C30 | H23 | 109.5° | 109.5° |
| C38 | C15 | C16 | 110.0° | 109.2° |
| C15 | C38 | C37 | 110.6° | 109.3° |
| C15 | C38 | H39 | 109.2° | 109.5° |
| C15 | C38 | H40 | 109.2° | 109.6° |
| C38 | C15 | H41 | 107.0° | 109.5° |
| C15 | C16 | C17 | 110.3° | 109.3° |
| C15 | C16 | H35 | 109.2° | 109.5° |
| C15 | C16 | H36 | 109.3° | 109.5° |
| C16 | C15 | H41 | 107.0° | 109.5° |
| C38 | C37 | N1 | 111.1° | 109.5° |
| C38 | C37 | H37 | 109.1° | 109.5° |
| C38 | C37 | H38 | 109.1° | 109.4° |
| C37 | C38 | H39 | 109.2° | 109.5° |
| C37 | C38 | H40 | 109.2° | 109.5° |
| C16 | C17 | N1 | 110.8° | 109.5° |
| C16 | C17 | H33 | 109.1° | 109.4° |
| C16 | C17 | H34 | 109.1° | 109.5° |
| C17 | C16 | H35 | 109.3° | 109.5° |
| C17 | C16 | H36 | 109.3° | 109.5° |
| C28 | C29 | N3 | 121.8° | 120.8° |
| C29 | C28 | C27 | 119.2° | 119.3° |
| C29 | C28 | H24 | 120.4° | 120.3° |
| C29 | N3 | C25 | 117.8° | 121.7° |
| C28 | C27 | C26 | 119.8° | 118.5° |
| C27 | C28 | H24 | 120.4° | 120.3° |
| C28 | C27 | H25 | 120.1° | 120.7° |
| N3 | C25 | C26 | 124.2° | 120.6° |
| N3 | C25 | N2 | 112.9° | 119.7° |
| C37 | N1 | C17 | 110.7° | 111.2° |
| C37 | N1 | C18 | 116.7° | 111.0° |
| N1 | C37 | H37 | 109.1° | 109.5° |
| N1 | C37 | H38 | 109.1° | 109.5° |
| C17 | N1 | C18 | 118.3° | 111.0° |
| N1 | C17 | H33 | 109.1° | 109.5° |
| N1 | C17 | H34 | 109.2° | 109.5° |
| C33 | C32 | C34 | 109.0° | 109.5° |
| C33 | C32 | C35 | 108.8° | 109.5° |
| C33 | C32 | C31 | 111.8° | 109.5° |
| C32 | C33 | H18 | 109.5° | 109.4° |
| C32 | C33 | H19 | 109.4° | 109.5° |
| C32 | C33 | H20 | 109.5° | 109.5° |
| C34 | C32 | C35 | 109.2° | 109.5° |
| C34 | C32 | C31 | 109.2° | 109.4° |
| C32 | C34 | H15 | 109.5° | 109.5° |
| C32 | C34 | H16 | 109.5° | 109.5° |
| C32 | C34 | H17 | 109.5° | 109.5° |
| N1 | C18 | C23 | 117.6° | 120.2° |
| N1 | C18 | C19 | 122.0° | 120.2° |
| C27 | C26 | C25 | 117.3° | 119.2° |
| C26 | C27 | H25 | 120.1° | 120.8° |
| C27 | C26 | H26 | 121.4° | 120.4° |
| C26 | C25 | N2 | 122.9° | 119.7° |
| C25 | C26 | H26 | 121.4° | 120.4° |
| C25 | N2 | C24 | 118.9° | 120.0° |
| C25 | N2 | C31 | 118.8° | 120.0° |
| C35 | C32 | C31 | 108.8° | 109.5° |
| C32 | C35 | H12 | 109.5° | 109.5° |
| C32 | C35 | H13 | 109.4° | 109.5° |
| C32 | C35 | H14 | 109.4° | 109.5° |
| C32 | C31 | N2 | 116.2° | 109.4° |
| C32 | C31 | H10 | 107.8° | 109.5° |
| C32 | C31 | H11 | 107.8° | 109.5° |
| C24 | N2 | C31 | 119.1° | 120.0° |
| N2 | C24 | O3 | 121.5° | 120.0° |
| N2 | C24 | C23 | 118.5° | 120.0° |
| N2 | C31 | H10 | 107.8° | 109.5° |
| N2 | C31 | H11 | 107.8° | 109.5° |
| O3 | C24 | C23 | 120.0° | 119.9° |
| C24 | C23 | C18 | 124.1° | 120.2° |
| C24 | C23 | C22 | 117.2° | 120.2° |
| C23 | C18 | C19 | 120.4° | 119.6° |
| C18 | C23 | C22 | 118.8° | 119.7° |
| C18 | C19 | C20 | 119.1° | 119.9° |
| C18 | C19 | H32 | 120.4° | 120.0° |
| C23 | C22 | C21 | 120.9° | 120.1° |
| C23 | C22 | H27 | 119.6° | 119.9° |
| C19 | C20 | C21 | 121.0° | 120.3° |
| C19 | C20 | O4 | 127.7° | 119.8° |
| C20 | C19 | H32 | 120.4° | 120.1° |
| C22 | C21 | C20 | 119.8° | 120.4° |
| C21 | C22 | H27 | 119.5° | 120.0° |
| C22 | C21 | H28 | 120.1° | 119.7° |
| C21 | C20 | O4 | 111.3° | 119.8° |
| C20 | C21 | H28 | 120.1° | 119.8° |
| C20 | O4 | C36 | 118.5° | 117.0° |
| O4 | C36 | H29 | 109.5° | 109.5° |
| O4 | C36 | H30 | 109.5° | 109.4° |
| O4 | C36 | H31 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 115.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 115.6° |
| H10 | C31 | H11 | 109.5° | 109.5° |
| H12 | C35 | H13 | 109.5° | 109.5° |
| H12 | C35 | H14 | 109.4° | 109.4° |
| H13 | C35 | H14 | 109.5° | 109.5° |
| H15 | C34 | H16 | 109.5° | 109.4° |
| H15 | C34 | H17 | 109.5° | 109.4° |
| H16 | C34 | H17 | 109.5° | 109.5° |
| H18 | C33 | H19 | 109.5° | 109.5° |
| H18 | C33 | H20 | 109.5° | 109.5° |
| H19 | C33 | H20 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H23 | 109.4° | 109.5° |
| H22 | C30 | H23 | 109.5° | 109.5° |
| H29 | C36 | H30 | 109.5° | 109.4° |
| H29 | C36 | H31 | 109.5° | 109.6° |
| H30 | C36 | H31 | 109.4° | 109.5° |
| H33 | C17 | H34 | 109.5° | 109.5° |
| H35 | C16 | H36 | 109.5° | 109.5° |
| H37 | C37 | H38 | 109.4° | 109.5° |
| H39 | C38 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C5 | O2 | 179.2° | 179.9° |
| O1 | C6 | C5 | C4 | 105.9° | 6.0° |
| O1 | C6 | O2 | H1 | 0.0° | 0.0° |
| O1 | C6 | C5 | H4 | 14.2° | 114.0° |
| O1 | C6 | C5 | H5 | 134.0° | 126.0° |
| C3 | C1 | C2 | H2 | 109.5° | 107.5° |
| C3 | C1 | C2 | H3 | 109.5° | 107.5° |
| C1 | C3 | C2 | C4 | 107.2° | 107.5° |
| C1 | C3 | C2 | H7 | 107.0° | 107.5° |
| C1 | C3 | C4 | H7 | 145.5° | 145.7° |
| C1 | C3 | C4 | C5 | 87.9° | 57.1° |
| C1 | C3 | C4 | C7 | 145.3° | 177.1° |
| C3 | C1 | H2 | H3 | 144.7° | 145.7° |
| C1 | C3 | C4 | H6 | 27.4° | 62.9° |
| C3 | C1 | C2 | H8 | 109.5° | 107.5° |
| C3 | C1 | C2 | H9 | 109.5° | 107.4° |
| C2 | C1 | H2 | H3 | 144.7° | 145.7° |
| C1 | C2 | H8 | H9 | 144.6° | 145.7° |
| C2 | C3 | C4 | H7 | 146.1° | 145.7° |
| C2 | C3 | C4 | C5 | 156.4° | 125.7° |
| C2 | C3 | C4 | C7 | 76.9° | 114.3° |
| C2 | C3 | C4 | H6 | 41.0° | 5.7° |
| C3 | C2 | H8 | H9 | 144.7° | 145.6° |
| C3 | C4 | C5 | C6 | 81.5° | 173.3° |
| C3 | C4 | C5 | C7 | 127.6° | 120.0° |
| C3 | C4 | C5 | H6 | 115.3° | 120.0° |
| C3 | C4 | C7 | H6 | 117.7° | 120.0° |
| C3 | C4 | C7 | C12 | 17.3° | 59.8° |
| C3 | C4 | C7 | C8 | 162.5° | 120.0° |
| C4 | C3 | C1 | H2 | 1.7° | 0.0° |
| C4 | C3 | C1 | H3 | 142.8° | 145.0° |
| C3 | C4 | C5 | H4 | 38.6° | 53.3° |
| C3 | C4 | C5 | H5 | 158.4° | 66.7° |
| C4 | C3 | C2 | H8 | 2.3° | 0.1° |
| C4 | C3 | C2 | H9 | 143.3° | 145.1° |
| C6 | C5 | C4 | H4 | 120.1° | 120.0° |
| C6 | C5 | C4 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | C7 | 150.9° | 66.8° |
| C5 | C6 | O2 | H1 | 179.1° | 180.0° |
| C6 | C5 | H4 | H5 | 119.7° | 120.0° |
| C6 | C5 | C4 | H6 | 33.8° | 53.3° |
| O2 | C6 | C5 | C4 | 73.3° | 174.0° |
| O2 | C6 | C5 | H4 | 166.6° | 66.0° |
| O2 | C6 | C5 | H5 | 46.8° | 53.9° |
| C5 | C4 | C7 | H6 | 117.0° | 120.0° |
| C5 | C4 | C7 | C12 | 108.0° | 60.2° |
| C5 | C4 | C7 | C8 | 72.2° | 120.0° |
| C4 | C5 | H4 | H5 | 119.7° | 120.1° |
| C5 | C4 | C3 | H7 | 57.6° | 88.5° |
| C4 | C7 | C12 | C8 | 179.7° | 179.8° |
| C4 | C7 | C12 | C11 | 179.8° | 179.7° |
| C4 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C4 | C5 | H4 | 89.0° | 173.3° |
| C7 | C4 | C5 | H5 | 30.8° | 53.3° |
| C7 | C4 | C3 | H7 | 69.2° | 31.5° |
| C4 | C7 | C8 | H42 | 0.1° | 0.0° |
| C4 | C7 | C12 | H45 | 0.1° | 0.2° |
| C7 | C12 | C11 | H45 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.0° | 0.7° |
| C12 | C7 | C8 | C9 | 0.1° | 0.2° |
| C12 | C7 | C4 | H6 | 135.0° | 179.8° |
| C12 | C7 | C8 | H42 | 179.9° | 179.8° |
| C7 | C12 | C11 | H44 | 180.0° | 179.7° |
| C11 | C12 | C7 | C8 | 0.1° | 0.1° |
| C12 | C11 | C10 | H44 | 180.0° | 179.0° |
| C12 | C11 | C10 | C9 | 0.1° | 1.0° |
| C12 | C11 | C10 | C13 | 180.0° | 179.9° |
| C7 | C8 | C9 | H42 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | O5 | 179.7° | 180.0° |
| C8 | C7 | C4 | H6 | 44.8° | 0.0° |
| C8 | C7 | C12 | H45 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.6° |
| C11 | C10 | C9 | C13 | 180.0° | 179.3° |
| C11 | C10 | C9 | O5 | 179.9° | 179.4° |
| C11 | C10 | C13 | C14 | 179.7° | 179.2° |
| C11 | C10 | C13 | H43 | 0.3° | 0.8° |
| C10 | C11 | C12 | H45 | 180.0° | 179.4° |
| C8 | C9 | C10 | O5 | 179.8° | 180.0° |
| C8 | C9 | C10 | C13 | 180.0° | 180.0° |
| C8 | C9 | O5 | C14 | 179.7° | 180.0° |
| C9 | C10 | C13 | C14 | 0.3° | 0.1° |
| C10 | C9 | O5 | C14 | 0.1° | 0.0° |
| C10 | C9 | C8 | H42 | 179.9° | 179.9° |
| C9 | C10 | C13 | H43 | 179.7° | 180.0° |
| C9 | C10 | C11 | H44 | 179.9° | 180.0° |
| C13 | C10 | C9 | O5 | 0.1° | 0.1° |
| C10 | C13 | C14 | H43 | 180.0° | 179.9° |
| C10 | C13 | C14 | O5 | 0.4° | 0.0° |
| C10 | C13 | C14 | C15 | 178.7° | 180.0° |
| C13 | C10 | C11 | H44 | 0.1° | 0.9° |
| C9 | O5 | C14 | C13 | 0.3° | 0.0° |
| C9 | O5 | C14 | C15 | 179.0° | 180.0° |
| O5 | C9 | C8 | H42 | 0.2° | 0.0° |
| C13 | C14 | O5 | C15 | 178.7° | 179.9° |
| C13 | C14 | C15 | C38 | 131.6° | 120.0° |
| C13 | C14 | C15 | C16 | 6.9° | 120.3° |
| C13 | C14 | C15 | H41 | 110.6° | 0.1° |
| O5 | C14 | C15 | C38 | 46.6° | 60.1° |
| O5 | C14 | C15 | C16 | 171.4° | 59.7° |
| O5 | C14 | C15 | H41 | 71.2° | 179.9° |
| O5 | C14 | C13 | H43 | 179.6° | 180.0° |
| C14 | C15 | C38 | C16 | 125.9° | 120.0° |
| C14 | C15 | C38 | H41 | 118.2° | 120.1° |
| C14 | C15 | C16 | H41 | 117.9° | 120.2° |
| C14 | C15 | C38 | C37 | 179.1° | 177.6° |
| C14 | C15 | C16 | C17 | 179.6° | 177.5° |
| C14 | C15 | C16 | H35 | 59.5° | 62.5° |
| C14 | C15 | C16 | H36 | 60.3° | 57.6° |
| C14 | C15 | C38 | H39 | 60.7° | 57.7° |
| C14 | C15 | C38 | H40 | 58.9° | 62.4° |
| C15 | C14 | C13 | H43 | 1.3° | 0.1° |
| C30 | C29 | C28 | N3 | 179.6° | 179.9° |
| C30 | C29 | C28 | C27 | 180.0° | 180.0° |
| C30 | C29 | N3 | C25 | 179.9° | 180.0° |
| C29 | C30 | H21 | H22 | 120.0° | 120.0° |
| C29 | C30 | H21 | H23 | 120.0° | 120.0° |
| C29 | C30 | H22 | H23 | 120.0° | 120.0° |
| C30 | C29 | C28 | H24 | 0.0° | 0.1° |
| C38 | C15 | C16 | H41 | 115.9° | 119.9° |
| C15 | C38 | C37 | H39 | 120.2° | 119.9° |
| C15 | C38 | C37 | H40 | 120.2° | 120.1° |
| C38 | C15 | C16 | C17 | 53.4° | 57.6° |
| C15 | C38 | C37 | N1 | 56.9° | 59.1° |
| C38 | C15 | C16 | H35 | 66.7° | 177.6° |
| C38 | C15 | C16 | H36 | 173.5° | 62.3° |
| C15 | C38 | C37 | H37 | 63.3° | 179.2° |
| C15 | C38 | C37 | H38 | 177.1° | 60.9° |
| C15 | C38 | H39 | H40 | 119.5° | 120.2° |
| C16 | C15 | C38 | C37 | 53.2° | 57.6° |
| C15 | C16 | C17 | H35 | 120.1° | 120.0° |
| C15 | C16 | C17 | H36 | 120.1° | 120.0° |
| C15 | C16 | C17 | N1 | 57.5° | 59.1° |
| C15 | C16 | C17 | H33 | 177.7° | 60.9° |
| C15 | C16 | C17 | H34 | 62.7° | 179.2° |
| C15 | C16 | H35 | H36 | 119.6° | 120.1° |
| C16 | C15 | C38 | H39 | 173.4° | 62.3° |
| C16 | C15 | C38 | H40 | 67.0° | 177.6° |
| C38 | C37 | N1 | H37 | 120.3° | 120.1° |
| C38 | C37 | N1 | H38 | 120.3° | 119.9° |
| C38 | C37 | N1 | C17 | 60.7° | 61.7° |
| C38 | C37 | N1 | C18 | 160.2° | 174.2° |
| C38 | C37 | H37 | H38 | 119.3° | 119.9° |
| C37 | C38 | H39 | H40 | 119.4° | 120.1° |
| C37 | C38 | C15 | H41 | 62.7° | 62.3° |
| C16 | C17 | N1 | C37 | 61.0° | 61.7° |
| C16 | C17 | N1 | H33 | 120.2° | 120.0° |
| C16 | C17 | N1 | H34 | 120.2° | 120.0° |
| C16 | C17 | N1 | C18 | 160.6° | 174.2° |
| C16 | C17 | H33 | H34 | 119.3° | 120.0° |
| C17 | C16 | H35 | H36 | 119.6° | 120.0° |
| C17 | C16 | C15 | H41 | 62.5° | 62.3° |
| C29 | C28 | C27 | H24 | 180.0° | 179.9° |
| C28 | C29 | N3 | C25 | 0.3° | 0.1° |
| C29 | C28 | C27 | C26 | 0.1° | 0.1° |
| C28 | C29 | C30 | H21 | 179.6° | 90.0° |
| C28 | C29 | C30 | H22 | 60.4° | 150.0° |
| C28 | C29 | C30 | H23 | 59.7° | 30.0° |
| C29 | C28 | C27 | H25 | 179.9° | 180.0° |
| N3 | C29 | C28 | C27 | 0.4° | 0.1° |
| C29 | N3 | C25 | C26 | 0.3° | 0.1° |
| C29 | N3 | C25 | N2 | 179.6° | 179.7° |
| N3 | C29 | C30 | H21 | 0.0° | 90.1° |
| N3 | C29 | C30 | H22 | 120.0° | 29.9° |
| N3 | C29 | C30 | H23 | 120.0° | 149.9° |
| N3 | C29 | C28 | H24 | 179.7° | 180.0° |
| C28 | C27 | C26 | H25 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.6° | 0.1° |
| C28 | C27 | C26 | H26 | 179.4° | 179.8° |
| N3 | C25 | C26 | C27 | 0.7° | 0.1° |
| N3 | C25 | C26 | N2 | 179.2° | 179.6° |
| N3 | C25 | N2 | C24 | 101.6° | 168.7° |
| N3 | C25 | N2 | C31 | 98.7° | 11.3° |
| N3 | C25 | C26 | H26 | 179.3° | 179.7° |
| C37 | N1 | C17 | C18 | 138.4° | 124.1° |
| C37 | N1 | C18 | C23 | 151.6° | 115.7° |
| C37 | N1 | C18 | C19 | 27.4° | 63.9° |
| C37 | N1 | C17 | H33 | 178.8° | 58.2° |
| C37 | N1 | C17 | H34 | 59.2° | 178.2° |
| N1 | C37 | H37 | H38 | 119.2° | 120.1° |
| N1 | C37 | C38 | H39 | 177.1° | 60.8° |
| N1 | C37 | C38 | H40 | 63.3° | 179.2° |
| C17 | N1 | C18 | C23 | 72.5° | 120.0° |
| C17 | N1 | C18 | C19 | 108.5° | 60.3° |
| N1 | C17 | H33 | H34 | 119.4° | 120.0° |
| N1 | C17 | C16 | H35 | 62.6° | 179.1° |
| N1 | C17 | C16 | H36 | 177.6° | 60.8° |
| C17 | N1 | C37 | H37 | 59.6° | 178.2° |
| C17 | N1 | C37 | H38 | 179.1° | 58.2° |
| C33 | C32 | C34 | C35 | 118.7° | 120.0° |
| C33 | C32 | C34 | C31 | 122.4° | 120.0° |
| C33 | C32 | C35 | C31 | 122.0° | 120.0° |
| C33 | C32 | C31 | N2 | 31.7° | 63.5° |
| C33 | C32 | C31 | H10 | 152.6° | 176.5° |
| C33 | C32 | C31 | H11 | 89.3° | 56.5° |
| C33 | C32 | C35 | H12 | 180.0° | 180.0° |
| C33 | C32 | C35 | H13 | 60.0° | 60.0° |
| C33 | C32 | C35 | H14 | 60.0° | 60.0° |
| C33 | C32 | C34 | H15 | 180.0° | 180.0° |
| C33 | C32 | C34 | H16 | 60.0° | 60.0° |
| C33 | C32 | C34 | H17 | 60.0° | 60.0° |
| C32 | C33 | H18 | H19 | 120.0° | 120.0° |
| C32 | C33 | H18 | H20 | 120.0° | 120.0° |
| C32 | C33 | H19 | H20 | 120.0° | 120.0° |
| C34 | C32 | C35 | C31 | 119.1° | 120.0° |
| C34 | C32 | C31 | N2 | 89.0° | 176.5° |
| C34 | C32 | C31 | H10 | 31.9° | 56.5° |
| C34 | C32 | C31 | H11 | 150.0° | 63.5° |
| C34 | C32 | C35 | H12 | 61.2° | 60.0° |
| C34 | C32 | C35 | H13 | 58.8° | 60.0° |
| C34 | C32 | C35 | H14 | 178.8° | 180.0° |
| C32 | C34 | H15 | H16 | 120.0° | 120.0° |
| C32 | C34 | H15 | H17 | 120.0° | 120.0° |
| C32 | C34 | H16 | H17 | 120.0° | 120.0° |
| C34 | C32 | C33 | H18 | 180.0° | 59.9° |
| C34 | C32 | C33 | H19 | 60.0° | 60.1° |
| C34 | C32 | C33 | H20 | 60.0° | 179.9° |
| N1 | C18 | C23 | C24 | 0.3° | 0.1° |
| N1 | C18 | C23 | C19 | 179.0° | 179.7° |
| N1 | C18 | C23 | C22 | 179.6° | 179.7° |
| N1 | C18 | C19 | C20 | 179.5° | 179.7° |
| N1 | C18 | C19 | H32 | 0.5° | 0.1° |
| C18 | N1 | C17 | H33 | 40.4° | 65.8° |
| C18 | N1 | C17 | H34 | 79.2° | 54.1° |
| C18 | N1 | C37 | H37 | 79.5° | 54.1° |
| C18 | N1 | C37 | H38 | 40.0° | 65.9° |
| C27 | C26 | C25 | H26 | 180.0° | 179.8° |
| C27 | C26 | C25 | N2 | 180.0° | 179.7° |
| C26 | C27 | C28 | H24 | 179.9° | 180.0° |
| C26 | C25 | N2 | C24 | 79.1° | 10.9° |
| C26 | C25 | N2 | C31 | 80.6° | 169.0° |
| C25 | C26 | C27 | H25 | 179.4° | 179.9° |
| C25 | N2 | C31 | C32 | 82.8° | 83.0° |
| C25 | N2 | C24 | C31 | 159.6° | 179.9° |
| C25 | N2 | C24 | O3 | 136.3° | 20.5° |
| C25 | N2 | C24 | C23 | 45.8° | 159.5° |
| C25 | N2 | C31 | H10 | 38.1° | 37.0° |
| C25 | N2 | C31 | H11 | 156.2° | 157.0° |
| N2 | C25 | C26 | H26 | 0.0° | 0.1° |
| C35 | C32 | C31 | N2 | 151.8° | 56.5° |
| C35 | C32 | C31 | H10 | 87.2° | 63.4° |
| C35 | C32 | C31 | H11 | 30.9° | 176.5° |
| C32 | C35 | H12 | H13 | 120.0° | 120.0° |
| C32 | C35 | H12 | H14 | 120.0° | 120.0° |
| C32 | C35 | H13 | H14 | 120.0° | 120.0° |
| C35 | C32 | C34 | H15 | 61.3° | 60.0° |
| C35 | C32 | C34 | H16 | 178.7° | 180.0° |
| C35 | C32 | C34 | H17 | 58.7° | 60.0° |
| C35 | C32 | C33 | H18 | 61.1° | 60.2° |
| C35 | C32 | C33 | H19 | 58.9° | 179.9° |
| C35 | C32 | C33 | H20 | 178.9° | 59.8° |
| C32 | C31 | N2 | C24 | 117.5° | 97.1° |
| C32 | C31 | N2 | H10 | 120.9° | 120.0° |
| C32 | C31 | N2 | H11 | 121.0° | 120.0° |
| C32 | C31 | H10 | H11 | 117.0° | 120.0° |
| C31 | C32 | C35 | H12 | 58.0° | 60.0° |
| C31 | C32 | C35 | H13 | 178.0° | 179.9° |
| C31 | C32 | C35 | H14 | 62.0° | 60.0° |
| C31 | C32 | C34 | H15 | 57.6° | 60.0° |
| C31 | C32 | C34 | H16 | 62.4° | 60.0° |
| C31 | C32 | C34 | H17 | 177.6° | 180.0° |
| C31 | C32 | C33 | H18 | 59.1° | 179.8° |
| C31 | C32 | C33 | H19 | 179.1° | 59.9° |
| C31 | C32 | C33 | H20 | 60.9° | 60.2° |
| N2 | C24 | O3 | C23 | 177.9° | 180.0° |
| N2 | C24 | C23 | C18 | 88.8° | 142.9° |
| N2 | C24 | C23 | C22 | 91.1° | 36.7° |
| C24 | N2 | C31 | H10 | 121.5° | 143.0° |
| C24 | N2 | C31 | H11 | 3.5° | 22.9° |
| C31 | N2 | C24 | O3 | 64.0° | 159.6° |
| C31 | N2 | C24 | C23 | 113.9° | 20.4° |
| N2 | C31 | H10 | H11 | 116.9° | 120.0° |
| O3 | C24 | C23 | C18 | 93.2° | 37.1° |
| O3 | C24 | C23 | C22 | 86.8° | 143.3° |
| C24 | C23 | C18 | C22 | 179.9° | 179.6° |
| C24 | C23 | C18 | C19 | 179.3° | 179.8° |
| C24 | C23 | C22 | C21 | 179.7° | 180.0° |
| C24 | C23 | C22 | H27 | 0.4° | 0.1° |
| C23 | C18 | C19 | C20 | 0.6° | 0.6° |
| C18 | C23 | C22 | C21 | 0.3° | 0.3° |
| C18 | C23 | C22 | H27 | 179.7° | 179.7° |
| C23 | C18 | C19 | H32 | 179.4° | 179.7° |
| C19 | C18 | C23 | C22 | 0.6° | 0.6° |
| C18 | C19 | C20 | H32 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C20 | O4 | 179.5° | 179.7° |
| C23 | C22 | C21 | H27 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C23 | C22 | C21 | H28 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | O4 | 179.7° | 180.0° |
| C19 | C20 | O4 | C36 | 0.3° | 180.0° |
| C19 | C20 | C21 | H28 | 179.9° | 180.0° |
| C22 | C21 | C20 | H28 | 180.0° | 180.0° |
| C22 | C21 | C20 | O4 | 179.9° | 180.0° |
| C21 | C20 | O4 | C36 | 180.0° | 0.0° |
| C20 | C21 | C22 | H27 | 179.9° | 180.0° |
| C21 | C20 | C19 | H32 | 179.8° | 180.0° |
| O4 | C20 | C21 | H28 | 0.1° | 0.0° |
| C20 | O4 | C36 | H29 | 180.0° | 60.0° |
| C20 | O4 | C36 | H30 | 60.0° | 180.0° |
| C20 | O4 | C36 | H31 | 60.0° | 60.0° |
| O4 | C20 | C19 | H32 | 0.5° | 0.0° |
| O4 | C36 | H29 | H30 | 120.0° | 119.9° |
| O4 | C36 | H29 | H31 | 120.0° | 120.0° |
| O4 | C36 | H30 | H31 | 120.0° | 120.0° |
| H2 | C1 | C3 | H7 | 143.5° | 145.0° |
| H2 | C1 | C2 | H8 | 0.0° | 0.0° |
| H2 | C1 | C2 | H9 | 141.0° | 145.0° |
| H3 | C1 | C3 | H7 | 2.4° | 0.0° |
| H3 | C1 | C2 | H8 | 141.0° | 145.0° |
| H3 | C1 | C2 | H9 | 0.0° | 0.0° |
| H4 | C5 | C4 | H6 | 153.9° | 66.7° |
| H5 | C5 | C4 | H6 | 86.3° | 173.3° |
| H6 | C4 | C3 | H7 | 172.9° | 151.4° |
| H7 | C3 | C2 | H8 | 143.5° | 145.0° |
| H7 | C3 | C2 | H9 | 2.5° | 0.0° |
| H12 | C35 | H13 | H14 | 120.0° | 120.0° |
| H15 | C34 | H16 | H17 | 120.0° | 119.9° |
| H18 | C33 | H19 | H20 | 120.0° | 120.0° |
| H21 | C30 | H22 | H23 | 120.0° | 120.0° |
| H24 | C28 | C27 | H25 | 0.1° | 0.1° |
| H25 | C27 | C26 | H26 | 0.6° | 0.2° |
| H27 | C22 | C21 | H28 | 0.1° | 0.0° |
| H29 | C36 | H30 | H31 | 120.0° | 120.1° |
| H33 | C17 | C16 | H35 | 57.6° | 59.1° |
| H33 | C17 | C16 | H36 | 62.1° | 179.2° |
| H34 | C17 | C16 | H35 | 177.2° | 60.8° |
| H34 | C17 | C16 | H36 | 57.4° | 59.2° |
| H35 | C16 | C15 | H41 | 177.4° | 57.7° |
| H36 | C16 | C15 | H41 | 57.6° | 177.8° |
| H37 | C37 | C38 | H39 | 56.9° | 59.3° |
| H37 | C37 | C38 | H40 | 176.5° | 60.8° |
| H38 | C37 | C38 | H39 | 62.7° | 179.2° |
| H38 | C37 | C38 | H40 | 57.0° | 59.2° |
| H39 | C38 | C15 | H41 | 57.5° | 177.8° |
| H40 | C38 | C15 | H41 | 177.1° | 57.7° |
| H44 | C11 | C12 | H45 | 0.0° | 0.4° |
