KUO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C18 | sing | 1.74Å | 1.71Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C31 | O5 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.57Å | |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.44Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| O5 | C30 | sing | 1.36Å | 1.37Å | |
| C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C15 | N | sing | 1.41Å | 1.44Å | |
| C27 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C21 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | C4 | sing | 1.53Å | 1.58Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C21 | O4 | sing | 1.42Å | 1.43Å | |
| C4 | N | sing | 1.47Å | 1.49Å | |
| N | C5 | sing | 1.36Å | 1.36Å | |
| O4 | C22 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.50Å | 1.52Å | |
| C5 | O | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| N1 | C24 | sing | 1.46Å | 1.50Å | |
| N1 | C7 | sing | 1.35Å | 1.40Å | |
| C24 | C23 | sing | 1.53Å | 1.56Å | |
| O3 | C7 | doub | 1.22Å | 1.25Å | |
| C7 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C8 | sing | 1.47Å | 1.48Å | |
| N2 | C14 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C13 | C10 | sing | 1.53Å | 1.57Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | O2 | sing | 1.34Å | 1.36Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| C | H31 | sing | 1.09Å | 1.10Å | |
| C | H32 | sing | 1.09Å | 1.10Å | |
| C | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C18 | C17 | 119.4° | 120.0° |
| CL | C18 | C19 | 120.2° | 119.9° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C18 | C17 | C16 | 116.8° | 119.9° |
| C18 | C17 | H35 | 121.6° | 120.0° |
| C18 | C19 | C20 | 122.1° | 120.0° |
| C18 | C19 | H36 | 119.0° | 119.7° |
| C17 | C16 | C15 | 123.4° | 120.1° |
| C17 | C16 | H34 | 118.3° | 120.0° |
| C16 | C17 | H35 | 121.6° | 120.1° |
| C31 | O5 | C30 | 121.5° | 117.0° |
| O5 | C31 | H17 | 109.5° | 109.4° |
| O5 | C31 | H18 | 109.5° | 109.5° |
| O5 | C31 | H19 | 109.5° | 109.5° |
| C19 | C20 | C15 | 117.1° | 120.1° |
| C19 | C20 | C21 | 119.5° | 119.1° |
| C20 | C19 | H36 | 118.9° | 120.4° |
| C | C1 | C2 | 110.9° | 109.4° |
| C | C1 | C4 | 107.9° | 109.5° |
| C | C1 | C3 | 107.9° | 109.5° |
| C1 | C | H31 | 109.5° | 109.5° |
| C1 | C | H32 | 109.5° | 109.5° |
| C1 | C | H33 | 109.5° | 109.5° |
| C16 | C15 | C20 | 118.8° | 119.7° |
| C16 | C15 | N | 119.3° | 118.4° |
| C15 | C16 | H34 | 118.3° | 119.9° |
| C28 | C29 | C30 | 119.3° | 120.0° |
| C29 | C28 | C27 | 117.7° | 120.0° |
| C29 | C28 | H15 | 121.2° | 120.0° |
| C28 | C29 | H16 | 120.3° | 120.0° |
| C29 | C30 | O5 | 125.7° | 120.0° |
| C29 | C30 | C25 | 121.4° | 119.9° |
| C30 | C29 | H16 | 120.3° | 120.0° |
| O5 | C30 | C25 | 112.8° | 120.1° |
| C28 | C27 | C26 | 123.1° | 120.1° |
| C28 | C27 | H14 | 118.5° | 119.9° |
| C27 | C28 | H15 | 121.2° | 120.0° |
| C30 | C25 | C26 | 120.7° | 120.0° |
| C30 | C25 | C21 | 117.8° | 120.0° |
| C15 | C20 | C21 | 119.9° | 120.8° |
| C20 | C15 | N | 121.4° | 121.9° |
| C20 | C21 | C25 | 113.1° | 108.9° |
| C20 | C21 | O4 | 107.9° | 110.1° |
| C20 | C21 | H12 | 108.1° | 109.5° |
| C15 | N | C4 | 120.3° | 121.6° |
| C15 | N | C5 | 116.7° | 115.7° |
| C27 | C26 | C25 | 117.7° | 120.1° |
| C27 | C26 | H13 | 121.1° | 119.9° |
| C26 | C27 | H14 | 118.4° | 120.0° |
| C26 | C25 | C21 | 121.5° | 120.0° |
| C25 | C26 | H13 | 121.2° | 120.0° |
| C25 | C21 | O4 | 110.7° | 109.9° |
| C25 | C21 | H12 | 108.0° | 108.7° |
| C2 | C1 | C4 | 109.7° | 109.5° |
| C2 | C1 | C3 | 110.3° | 109.4° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C4 | C1 | C3 | 110.0° | 109.5° |
| C1 | C4 | N | 114.0° | 109.5° |
| C1 | C4 | H29 | 108.3° | 109.4° |
| C1 | C4 | H30 | 108.3° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| C21 | O4 | C22 | 121.7° | 115.3° |
| O4 | C21 | H12 | 109.1° | 109.7° |
| C4 | N | C5 | 119.0° | 122.7° |
| N | C4 | H29 | 108.3° | 109.4° |
| N | C4 | H30 | 108.3° | 109.5° |
| N | C5 | C6 | 119.5° | 120.8° |
| N | C5 | O | 123.1° | 119.4° |
| O4 | C22 | C23 | 108.1° | 110.0° |
| O4 | C22 | H41 | 109.8° | 109.2° |
| O4 | C22 | H42 | 109.8° | 110.6° |
| C6 | C5 | O | 117.1° | 119.8° |
| C5 | C6 | N1 | 114.2° | 109.3° |
| C5 | C6 | H7 | 108.3° | 110.2° |
| C5 | C6 | H8 | 108.3° | 109.8° |
| C6 | N1 | C24 | 114.2° | 119.9° |
| C6 | N1 | C7 | 110.7° | 119.9° |
| N1 | C6 | H7 | 108.3° | 108.6° |
| N1 | C6 | H8 | 108.3° | 109.2° |
| C22 | C23 | C24 | 114.4° | 109.6° |
| C22 | C23 | H39 | 108.2° | 109.6° |
| C22 | C23 | H40 | 108.3° | 109.1° |
| C23 | C22 | H41 | 109.8° | 108.9° |
| C23 | C22 | H42 | 109.8° | 109.1° |
| C24 | N1 | C7 | 123.6° | 120.2° |
| N1 | C24 | C23 | 111.9° | 110.1° |
| N1 | C24 | H37 | 108.9° | 109.3° |
| N1 | C24 | H38 | 108.9° | 109.3° |
| N1 | C7 | O3 | 121.7° | 120.0° |
| N1 | C7 | N2 | 120.6° | 120.0° |
| C23 | C24 | H37 | 108.8° | 109.4° |
| C23 | C24 | H38 | 108.9° | 109.5° |
| C24 | C23 | H39 | 108.2° | 110.1° |
| C24 | C23 | H40 | 108.2° | 109.2° |
| O3 | C7 | N2 | 117.7° | 120.0° |
| C7 | N2 | C8 | 119.0° | 120.6° |
| C7 | N2 | C14 | 123.1° | 120.7° |
| C8 | N2 | C14 | 115.9° | 118.7° |
| N2 | C8 | C9 | 114.6° | 108.8° |
| N2 | C8 | H23 | 108.2° | 109.6° |
| N2 | C8 | H24 | 108.2° | 109.8° |
| N2 | C14 | C13 | 107.2° | 108.8° |
| N2 | C14 | H27 | 110.0° | 109.6° |
| N2 | C14 | H28 | 110.0° | 109.7° |
| C8 | C9 | C10 | 108.8° | 109.3° |
| C8 | C9 | H9 | 109.6° | 109.5° |
| C8 | C9 | H10 | 109.6° | 109.6° |
| C9 | C8 | H23 | 108.2° | 109.6° |
| C9 | C8 | H24 | 108.2° | 109.5° |
| C14 | C13 | C10 | 112.5° | 109.3° |
| C14 | C13 | H25 | 108.7° | 109.5° |
| C14 | C13 | H26 | 108.7° | 109.6° |
| C13 | C14 | H27 | 110.0° | 109.6° |
| C13 | C14 | H28 | 110.1° | 109.6° |
| C9 | C10 | C13 | 115.3° | 109.5° |
| C9 | C10 | C11 | 117.2° | 109.5° |
| C10 | C9 | H9 | 109.7° | 109.4° |
| C10 | C9 | H10 | 109.6° | 109.5° |
| C9 | C10 | H11 | 104.5° | 109.5° |
| C13 | C10 | C11 | 109.4° | 109.5° |
| C13 | C10 | H11 | 104.3° | 109.4° |
| C10 | C13 | H25 | 108.7° | 109.5° |
| C10 | C13 | H26 | 108.7° | 109.5° |
| C10 | C11 | C12 | 111.6° | 109.5° |
| C11 | C10 | H11 | 104.5° | 109.5° |
| C10 | C11 | H21 | 108.9° | 109.5° |
| C10 | C11 | H22 | 108.9° | 109.4° |
| C11 | C12 | O1 | 123.0° | 120.0° |
| C11 | C12 | O2 | 112.5° | 120.0° |
| C12 | C11 | H21 | 108.9° | 109.4° |
| C12 | C11 | H22 | 108.9° | 109.5° |
| O1 | C12 | O2 | 124.3° | 120.1° |
| C12 | O2 | H20 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.7° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H17 | C31 | H19 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.4° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H23 | C8 | H24 | 109.5° | 109.6° |
| H25 | C13 | H26 | 109.5° | 109.5° |
| H27 | C14 | H28 | 109.5° | 109.5° |
| H29 | C4 | H30 | 109.5° | 109.5° |
| H31 | C | H32 | 109.4° | 109.4° |
| H31 | C | H33 | 109.4° | 109.4° |
| H32 | C | H33 | 109.5° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.2° |
| H39 | C23 | H40 | 109.5° | 109.3° |
| H41 | C22 | H42 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C18 | C17 | C19 | 178.2° | 179.9° |
| CL | C18 | C17 | C16 | 180.0° | 179.2° |
| CL | C18 | C19 | C20 | 173.3° | 179.9° |
| CL | C18 | C17 | H35 | 0.0° | 0.8° |
| CL | C18 | C19 | H36 | 6.8° | 0.8° |
| C18 | C17 | C16 | H35 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 5.0° | 0.1° |
| C18 | C17 | C16 | C15 | 0.5° | 0.3° |
| C18 | C17 | C16 | H34 | 179.5° | 179.5° |
| C17 | C18 | C19 | H36 | 175.0° | 179.2° |
| C19 | C18 | C17 | C16 | 1.7° | 0.7° |
| C18 | C19 | C20 | H36 | 180.0° | 179.3° |
| C18 | C19 | C20 | C15 | 12.8° | 2.0° |
| C18 | C19 | C20 | C21 | 171.8° | 177.7° |
| C19 | C18 | C17 | H35 | 178.2° | 179.3° |
| C17 | C16 | C15 | H34 | 180.0° | 179.2° |
| C17 | C16 | C15 | C20 | 7.6° | 2.1° |
| C17 | C16 | C15 | N | 179.7° | 176.9° |
| C31 | O5 | C30 | C29 | 8.6° | 0.0° |
| C31 | O5 | C30 | C25 | 173.2° | 179.5° |
| O5 | C31 | H17 | H18 | 120.0° | 120.0° |
| O5 | C31 | H17 | H19 | 120.0° | 119.9° |
| O5 | C31 | H18 | H19 | 120.0° | 120.0° |
| C19 | C20 | C15 | C16 | 13.6° | 3.0° |
| C19 | C20 | C15 | C21 | 158.9° | 179.7° |
| C19 | C20 | C15 | N | 174.4° | 176.0° |
| C19 | C20 | C21 | C25 | 38.8° | 52.8° |
| C19 | C20 | C21 | O4 | 83.9° | 67.7° |
| C19 | C20 | C21 | H12 | 158.3° | 171.6° |
| C | C1 | C2 | C4 | 119.1° | 120.0° |
| C | C1 | C2 | C3 | 119.5° | 120.0° |
| C | C1 | C4 | C3 | 117.5° | 120.0° |
| C | C1 | C4 | N | 74.6° | 61.9° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 60.0° | 59.7° |
| C | C1 | C2 | H3 | 60.0° | 60.4° |
| C | C1 | C3 | H4 | 180.0° | 180.0° |
| C | C1 | C3 | H5 | 60.0° | 60.1° |
| C | C1 | C3 | H6 | 60.0° | 60.0° |
| C | C1 | C4 | H29 | 164.7° | 178.2° |
| C | C1 | C4 | H30 | 46.0° | 58.1° |
| C1 | C | H31 | H32 | 120.0° | 120.0° |
| C1 | C | H31 | H33 | 120.0° | 120.0° |
| C1 | C | H32 | H33 | 120.0° | 120.0° |
| C16 | C15 | C20 | N | 171.9° | 179.0° |
| C16 | C15 | C20 | C21 | 172.6° | 176.7° |
| C16 | C15 | N | C4 | 111.0° | 53.6° |
| C16 | C15 | N | C5 | 91.8° | 128.2° |
| C15 | C16 | C17 | H35 | 179.5° | 179.8° |
| C28 | C29 | C30 | H16 | 180.0° | 179.8° |
| C28 | C29 | C30 | O5 | 179.5° | 180.0° |
| C29 | C28 | C27 | H15 | 180.0° | 180.0° |
| C28 | C29 | C30 | C25 | 1.4° | 0.5° |
| C29 | C28 | C27 | C26 | 0.6° | 0.0° |
| C29 | C28 | C27 | H14 | 179.4° | 179.9° |
| C29 | C30 | O5 | C25 | 178.2° | 179.5° |
| C30 | C29 | C28 | C27 | 0.5° | 0.3° |
| C29 | C30 | C25 | C26 | 3.2° | 0.5° |
| C29 | C30 | C25 | C21 | 177.3° | 179.7° |
| C30 | C29 | C28 | H15 | 179.5° | 179.8° |
| O5 | C30 | C25 | C26 | 178.5° | 180.0° |
| O5 | C30 | C25 | C21 | 1.0° | 0.2° |
| O5 | C30 | C29 | H16 | 0.5° | 0.2° |
| C30 | O5 | C31 | H17 | 180.0° | 180.0° |
| C30 | O5 | C31 | H18 | 60.0° | 60.0° |
| C30 | O5 | C31 | H19 | 60.0° | 60.0° |
| C28 | C27 | C26 | H14 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 1.1° | 0.0° |
| C28 | C27 | C26 | H13 | 178.9° | 180.0° |
| C27 | C28 | C29 | H16 | 179.6° | 180.0° |
| C30 | C25 | C21 | C20 | 73.6° | 85.2° |
| C30 | C25 | C26 | C27 | 3.0° | 0.3° |
| C30 | C25 | C26 | C21 | 179.5° | 179.8° |
| C30 | C25 | C21 | O4 | 165.3° | 154.1° |
| C30 | C25 | C21 | H12 | 45.9° | 34.0° |
| C30 | C25 | C26 | H13 | 177.1° | 179.8° |
| C25 | C30 | C29 | H16 | 178.6° | 179.7° |
| C15 | C20 | C21 | C25 | 162.8° | 126.9° |
| C15 | C20 | C21 | O4 | 74.5° | 112.6° |
| C20 | C15 | N | C4 | 60.9° | 127.4° |
| C20 | C15 | N | C5 | 96.3° | 50.8° |
| C15 | C20 | C21 | H12 | 43.3° | 8.1° |
| C20 | C15 | C16 | H34 | 172.4° | 178.7° |
| C15 | C20 | C19 | H36 | 167.2° | 177.3° |
| C21 | C20 | C15 | N | 15.5° | 4.3° |
| C20 | C21 | C25 | C26 | 105.9° | 95.0° |
| C20 | C21 | C25 | O4 | 121.1° | 120.7° |
| C20 | C21 | C25 | H12 | 119.5° | 119.3° |
| C20 | C21 | O4 | H12 | 117.1° | 120.6° |
| C20 | C21 | O4 | C22 | 136.5° | 165.0° |
| C21 | C20 | C19 | H36 | 8.2° | 3.0° |
| C15 | N | C4 | C1 | 103.2° | 104.7° |
| C15 | N | C4 | C5 | 156.7° | 178.1° |
| C15 | N | C5 | C6 | 4.8° | 164.2° |
| C15 | N | C5 | O | 169.0° | 17.5° |
| C15 | N | C4 | H29 | 136.1° | 15.2° |
| C15 | N | C4 | H30 | 17.5° | 135.3° |
| N | C15 | C16 | H34 | 0.3° | 2.3° |
| C27 | C26 | C25 | H13 | 180.0° | 179.9° |
| C27 | C26 | C25 | C21 | 177.5° | 180.0° |
| C26 | C27 | C28 | H15 | 179.4° | 180.0° |
| C26 | C25 | C21 | O4 | 15.2° | 25.7° |
| C26 | C25 | C21 | H12 | 134.6° | 145.7° |
| C25 | C26 | C27 | H14 | 178.9° | 179.9° |
| C25 | C21 | O4 | H12 | 118.7° | 119.4° |
| C25 | C21 | O4 | C22 | 99.4° | 75.0° |
| C21 | C25 | C26 | H13 | 2.4° | 0.0° |
| C2 | C1 | C4 | C3 | 121.6° | 120.0° |
| C2 | C1 | C4 | N | 164.4° | 58.1° |
| C1 | C2 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | H1 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 58.7° | 60.0° |
| C2 | C1 | C3 | H5 | 178.7° | 180.0° |
| C2 | C1 | C3 | H6 | 61.3° | 60.0° |
| C2 | C1 | C4 | H29 | 43.8° | 61.8° |
| C2 | C1 | C4 | H30 | 74.9° | 178.1° |
| C2 | C1 | C | H31 | 180.0° | 60.0° |
| C2 | C1 | C | H32 | 60.0° | 180.0° |
| C2 | C1 | C | H33 | 60.0° | 60.0° |
| C1 | C4 | N | H29 | 120.7° | 119.9° |
| C1 | C4 | N | H30 | 120.7° | 120.0° |
| C1 | C4 | N | C5 | 100.1° | 77.2° |
| C4 | C1 | C2 | H1 | 61.0° | 60.3° |
| C4 | C1 | C2 | H2 | 179.1° | 179.7° |
| C4 | C1 | C2 | H3 | 59.1° | 59.7° |
| C4 | C1 | C3 | H4 | 62.6° | 60.0° |
| C4 | C1 | C3 | H5 | 57.5° | 60.0° |
| C4 | C1 | C3 | H6 | 177.5° | 180.0° |
| C1 | C4 | H29 | H30 | 118.0° | 120.0° |
| C4 | C1 | C | H31 | 59.8° | 180.0° |
| C4 | C1 | C | H32 | 60.2° | 60.0° |
| C4 | C1 | C | H33 | 179.8° | 60.0° |
| C3 | C1 | C4 | N | 42.8° | 178.1° |
| C3 | C1 | C2 | H1 | 60.5° | 59.8° |
| C3 | C1 | C2 | H2 | 59.5° | 60.3° |
| C3 | C1 | C2 | H3 | 179.5° | 179.7° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C1 | C4 | H29 | 77.8° | 58.1° |
| C3 | C1 | C4 | H30 | 163.5° | 61.9° |
| C3 | C1 | C | H31 | 59.0° | 60.0° |
| C3 | C1 | C | H32 | 179.0° | 60.0° |
| C3 | C1 | C | H33 | 60.9° | 180.0° |
| C21 | O4 | C22 | C23 | 175.8° | 97.4° |
| C21 | O4 | C22 | H41 | 56.0° | 143.1° |
| C21 | O4 | C22 | H42 | 64.4° | 23.3° |
| C4 | N | C5 | C6 | 162.3° | 14.0° |
| C4 | N | C5 | O | 11.5° | 164.3° |
| N | C4 | H29 | H30 | 117.9° | 120.1° |
| N | C5 | C6 | O | 174.2° | 178.3° |
| N | C5 | C6 | N1 | 146.4° | 156.9° |
| N | C5 | C6 | H7 | 25.7° | 37.6° |
| N | C5 | C6 | H8 | 92.9° | 83.4° |
| C5 | N | C4 | H29 | 20.5° | 162.9° |
| C5 | N | C4 | H30 | 139.2° | 42.8° |
| O4 | C22 | C23 | H41 | 119.8° | 119.7° |
| O4 | C22 | C23 | H42 | 119.8° | 121.6° |
| O4 | C22 | C23 | C24 | 50.9° | 98.0° |
| C22 | O4 | C21 | H12 | 19.3° | 44.4° |
| O4 | C22 | C23 | H39 | 171.6° | 23.0° |
| O4 | C22 | C23 | H40 | 69.8° | 142.5° |
| O4 | C22 | H41 | H42 | 120.6° | 120.9° |
| C5 | C6 | N1 | H7 | 120.7° | 120.2° |
| C5 | C6 | N1 | H8 | 120.7° | 120.2° |
| C5 | C6 | N1 | C24 | 115.9° | 64.8° |
| C5 | C6 | N1 | C7 | 99.3° | 115.7° |
| C5 | C6 | H7 | H8 | 117.9° | 121.0° |
| O | C5 | C6 | N1 | 27.8° | 24.8° |
| O | C5 | C6 | H7 | 148.5° | 144.1° |
| O | C5 | C6 | H8 | 92.9° | 95.0° |
| C6 | N1 | C24 | C7 | 139.7° | 179.6° |
| C6 | N1 | C24 | C23 | 96.9° | 103.6° |
| C6 | N1 | C7 | O3 | 12.4° | 23.2° |
| C6 | N1 | C7 | N2 | 169.2° | 156.7° |
| N1 | C6 | H7 | H8 | 117.8° | 119.3° |
| C6 | N1 | C24 | H37 | 23.4° | 136.2° |
| C6 | N1 | C24 | H38 | 142.7° | 16.8° |
| C22 | C23 | C24 | N1 | 55.7° | 132.9° |
| C22 | C23 | C24 | H39 | 120.7° | 120.6° |
| C22 | C23 | C24 | H40 | 120.7° | 119.4° |
| C22 | C23 | C24 | H37 | 64.6° | 107.0° |
| C22 | C23 | C24 | H38 | 176.1° | 12.7° |
| C22 | C23 | H39 | H40 | 117.8° | 119.4° |
| C23 | C22 | H41 | H42 | 120.6° | 118.9° |
| N1 | C24 | C23 | H37 | 120.4° | 120.1° |
| N1 | C24 | C23 | H38 | 120.4° | 120.3° |
| C24 | N1 | C7 | O3 | 128.5° | 157.2° |
| C24 | N1 | C7 | N2 | 50.0° | 22.8° |
| C24 | N1 | C6 | H7 | 4.8° | 55.5° |
| C24 | N1 | C6 | H8 | 123.4° | 175.0° |
| N1 | C24 | H37 | H38 | 118.9° | 119.5° |
| N1 | C24 | C23 | H39 | 65.0° | 12.3° |
| N1 | C24 | C23 | H40 | 176.5° | 107.6° |
| C7 | N1 | C24 | C23 | 123.4° | 76.8° |
| N1 | C7 | O3 | N2 | 178.5° | 180.0° |
| N1 | C7 | N2 | C8 | 159.8° | 152.6° |
| N1 | C7 | N2 | C14 | 36.9° | 27.4° |
| C7 | N1 | C6 | H7 | 140.0° | 124.1° |
| C7 | N1 | C6 | H8 | 21.4° | 4.5° |
| C7 | N1 | C24 | H37 | 116.3° | 43.3° |
| C7 | N1 | C24 | H38 | 3.0° | 162.8° |
| C23 | C24 | H37 | H38 | 118.9° | 119.8° |
| C24 | C23 | H39 | H40 | 117.7° | 120.0° |
| C24 | C23 | C22 | H41 | 68.9° | 142.4° |
| C24 | C23 | C22 | H42 | 170.7° | 23.6° |
| O3 | C7 | N2 | C8 | 18.7° | 27.4° |
| O3 | C7 | N2 | C14 | 144.5° | 152.6° |
| C7 | N2 | C8 | C14 | 164.5° | 180.0° |
| C7 | N2 | C8 | C9 | 137.3° | 126.4° |
| C7 | N2 | C14 | C13 | 136.2° | 126.4° |
| C7 | N2 | C8 | H23 | 16.5° | 113.8° |
| C7 | N2 | C8 | H24 | 101.9° | 6.6° |
| C7 | N2 | C14 | H27 | 104.2° | 6.6° |
| C7 | N2 | C14 | H28 | 16.5° | 113.7° |
| N2 | C8 | C9 | H23 | 120.8° | 119.8° |
| N2 | C8 | C9 | H24 | 120.7° | 119.9° |
| C8 | N2 | C14 | C13 | 60.1° | 53.7° |
| N2 | C8 | C9 | C10 | 45.2° | 54.7° |
| N2 | C8 | C9 | H9 | 74.7° | 174.5° |
| N2 | C8 | C9 | H10 | 165.0° | 65.3° |
| N2 | C8 | H23 | H24 | 117.6° | 120.5° |
| C8 | N2 | C14 | H27 | 59.6° | 173.4° |
| C8 | N2 | C14 | H28 | 179.8° | 66.3° |
| C14 | N2 | C8 | C9 | 58.2° | 53.7° |
| N2 | C14 | C13 | H27 | 119.6° | 119.7° |
| N2 | C14 | C13 | H28 | 119.6° | 120.0° |
| N2 | C14 | C13 | C10 | 54.3° | 54.7° |
| C14 | N2 | C8 | H23 | 179.0° | 66.1° |
| C14 | N2 | C8 | H24 | 62.5° | 173.4° |
| N2 | C14 | C13 | H25 | 174.8° | 65.3° |
| N2 | C14 | C13 | H26 | 66.2° | 174.6° |
| N2 | C14 | H27 | H28 | 121.0° | 120.4° |
| C8 | C9 | C10 | H9 | 119.9° | 119.9° |
| C8 | C9 | C10 | H10 | 119.9° | 120.0° |
| C8 | C9 | C10 | C13 | 42.2° | 61.4° |
| C8 | C9 | C10 | C11 | 173.3° | 178.6° |
| C8 | C9 | H9 | H10 | 120.3° | 120.2° |
| C8 | C9 | C10 | H11 | 71.6° | 58.6° |
| C9 | C8 | H23 | H24 | 117.7° | 120.2° |
| C14 | C13 | C10 | C9 | 49.3° | 61.4° |
| C14 | C13 | C10 | H25 | 120.5° | 120.0° |
| C14 | C13 | C10 | H26 | 120.5° | 120.0° |
| C14 | C13 | C10 | C11 | 176.1° | 178.6° |
| C14 | C13 | C10 | H11 | 64.7° | 58.6° |
| C14 | C13 | H25 | H26 | 118.6° | 120.2° |
| C13 | C14 | H27 | H28 | 121.1° | 120.3° |
| C9 | C10 | C13 | C11 | 134.7° | 120.0° |
| C9 | C10 | C13 | H11 | 114.0° | 120.0° |
| C9 | C10 | C11 | H11 | 115.1° | 120.0° |
| C9 | C10 | C11 | C12 | 56.4° | 175.0° |
| C10 | C9 | H9 | H10 | 120.3° | 120.0° |
| C9 | C10 | C11 | H21 | 176.7° | 65.0° |
| C9 | C10 | C11 | H22 | 63.9° | 55.1° |
| C10 | C9 | C8 | H23 | 165.9° | 65.1° |
| C10 | C9 | C8 | H24 | 75.6° | 174.6° |
| C9 | C10 | C13 | H25 | 169.7° | 58.6° |
| C9 | C10 | C13 | H26 | 71.2° | 178.6° |
| C13 | C10 | C11 | H11 | 111.2° | 119.9° |
| C13 | C10 | C11 | C12 | 169.9° | 64.9° |
| C13 | C10 | C9 | H9 | 77.6° | 178.7° |
| C13 | C10 | C9 | H10 | 162.1° | 58.6° |
| C13 | C10 | C11 | H21 | 49.6° | 55.0° |
| C13 | C10 | C11 | H22 | 69.8° | 175.1° |
| C10 | C13 | H25 | H26 | 118.6° | 120.0° |
| C10 | C13 | C14 | H27 | 65.3° | 174.4° |
| C10 | C13 | C14 | H28 | 174.0° | 65.3° |
| C10 | C11 | C12 | H21 | 120.3° | 120.0° |
| C10 | C11 | C12 | H22 | 120.3° | 119.9° |
| C10 | C11 | C12 | O1 | 21.0° | 0.0° |
| C10 | C11 | C12 | O2 | 155.3° | 180.0° |
| C11 | C10 | C9 | H9 | 53.4° | 58.7° |
| C11 | C10 | C9 | H10 | 66.8° | 61.4° |
| C10 | C11 | H21 | H22 | 119.0° | 120.0° |
| C11 | C10 | C13 | H25 | 55.6° | 61.4° |
| C11 | C10 | C13 | H26 | 63.5° | 58.6° |
| C11 | C12 | O1 | O2 | 175.8° | 179.9° |
| C12 | C11 | C10 | H11 | 58.7° | 55.0° |
| C11 | C12 | O2 | H20 | 176.2° | 180.0° |
| C12 | C11 | H21 | H22 | 119.0° | 120.0° |
| O1 | C12 | O2 | H20 | 0.0° | 0.0° |
| O1 | C12 | C11 | H21 | 99.4° | 120.0° |
| O1 | C12 | C11 | H22 | 141.3° | 119.9° |
| O2 | C12 | C11 | H21 | 84.4° | 60.0° |
| O2 | C12 | C11 | H22 | 35.0° | 60.0° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H9 | C9 | C10 | H11 | 168.5° | 61.4° |
| H9 | C9 | C8 | H23 | 46.0° | 54.7° |
| H9 | C9 | C8 | H24 | 164.5° | 65.5° |
| H10 | C9 | C10 | H11 | 48.3° | 178.6° |
| H10 | C9 | C8 | H23 | 74.2° | 174.9° |
| H10 | C9 | C8 | H24 | 44.3° | 54.7° |
| H11 | C10 | C11 | H21 | 61.6° | 175.0° |
| H11 | C10 | C11 | H22 | 179.0° | 65.0° |
| H11 | C10 | C13 | H25 | 55.8° | 178.6° |
| H11 | C10 | C13 | H26 | 174.8° | 61.4° |
| H13 | C26 | C27 | H14 | 1.1° | 0.0° |
| H14 | C27 | C28 | H15 | 0.6° | 0.0° |
| H15 | C28 | C29 | H16 | 0.4° | 0.0° |
| H17 | C31 | H18 | H19 | 120.0° | 120.1° |
| H25 | C13 | C14 | H27 | 55.1° | 54.5° |
| H25 | C13 | C14 | H28 | 65.6° | 174.7° |
| H26 | C13 | C14 | H27 | 174.2° | 65.6° |
| H26 | C13 | C14 | H28 | 53.5° | 54.6° |
| H31 | C | H32 | H33 | 120.0° | 119.9° |
| H34 | C16 | C17 | H35 | 0.5° | 0.5° |
| H37 | C24 | C23 | H39 | 174.6° | 132.4° |
| H37 | C24 | C23 | H40 | 56.1° | 12.5° |
| H38 | C24 | C23 | H39 | 55.4° | 107.9° |
| H38 | C24 | C23 | H40 | 63.2° | 132.1° |
| H39 | C23 | C22 | H41 | 51.8° | 96.7° |
| H39 | C23 | C22 | H42 | 68.6° | 144.5° |
| H40 | C23 | C22 | H41 | 170.4° | 22.8° |
| H40 | C23 | C22 | H42 | 50.0° | 95.9° |
