7K9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O53 | C33 | doub | 1.22Å | 1.21Å | |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C31 | N32 | sing | 1.47Å | 1.47Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C33 | N32 | sing | 1.35Å | 1.34Å | |
| C33 | C40 | sing | 1.48Å | 1.51Å | |
| C40 | C41 | doub | 1.40Å | 1.39Å | Aromatic |
| C40 | C45 | sing | 1.40Å | 1.39Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| O50 | C45 | sing | 1.36Å | 1.37Å | |
| C45 | C44 | doub | 1.39Å | 1.40Å | Aromatic |
| C42 | C43 | doub | 1.39Å | 1.39Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | O51 | sing | 1.36Å | 1.37Å | |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C31 | H6 | sing | 1.09Å | 1.10Å | |
| N32 | H8 | sing | 0.97Å | 1.00Å | |
| O50 | H13 | sing | 0.97Å | 0.95Å | |
| C29 | N1 | sing | 1.46Å | 74.41Å | |
| N1 | C2 | sing | 1.35Å | 0.00Å | |
| C2 | C3 | sing | 1.48Å | 0.00Å | |
| N1 | C4 | sing | 1.47Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C6 | C7 | sing | 1.53Å | 0.00Å | |
| C7 | N2 | sing | 1.46Å | 0.00Å | |
| N2 | C9 | sing | 1.35Å | 0.00Å | |
| C9 | C10 | sing | 1.48Å | 0.00Å | |
| N2 | C11 | sing | 1.47Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C13 | N3 | sing | 1.46Å | 0.00Å | |
| N3 | C15 | sing | 1.35Å | 0.00Å | |
| C15 | C16 | sing | 1.48Å | 0.00Å | |
| C3 | C1 | sing | 1.40Å | 0.00Å | Aromatic |
| C1 | C8 | doub | 1.38Å | 0.00Å | Aromatic |
| C8 | C14 | sing | 1.39Å | 0.00Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 0.00Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 0.00Å | Aromatic |
| C18 | C3 | doub | 1.40Å | 0.00Å | Aromatic |
| C16 | C19 | sing | 1.40Å | 0.00Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 0.00Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 0.00Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 0.00Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 0.00Å | Aromatic |
| C23 | C16 | doub | 1.40Å | 0.00Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 0.00Å | |
| C15 | O3 | doub | 1.22Å | 0.00Å | |
| C9 | O2 | doub | 1.22Å | 0.00Å | |
| C10 | C24 | sing | 1.40Å | 0.00Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 0.00Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 0.00Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 0.00Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 0.00Å | Aromatic |
| C28 | C10 | doub | 1.40Å | 0.00Å | Aromatic |
| C18 | O4 | sing | 1.36Å | 0.00Å | |
| C17 | O5 | sing | 1.36Å | 0.00Å | |
| C23 | O6 | sing | 1.36Å | 0.00Å | |
| C22 | O7 | sing | 1.36Å | 0.00Å | |
| C4 | H12 | sing | 1.09Å | 0.00Å | |
| C4 | H14 | sing | 1.09Å | 0.00Å | |
| C5 | H15 | sing | 1.09Å | 0.00Å | |
| C5 | H16 | sing | 1.09Å | 0.00Å | |
| C6 | H17 | sing | 1.09Å | 0.00Å | |
| C6 | H18 | sing | 1.09Å | 0.00Å | |
| C7 | H19 | sing | 1.09Å | 0.00Å | |
| C7 | H20 | sing | 1.09Å | 0.00Å | |
| C11 | H21 | sing | 1.09Å | 0.00Å | |
| C11 | H22 | sing | 1.09Å | 0.00Å | |
| C12 | H23 | sing | 1.09Å | 0.00Å | |
| C12 | H24 | sing | 1.09Å | 0.00Å | |
| C13 | H25 | sing | 1.09Å | 0.00Å | |
| C13 | H26 | sing | 1.09Å | 0.00Å | |
| N3 | H27 | sing | 0.97Å | 0.00Å | |
| C1 | H28 | sing | 1.08Å | 0.00Å | |
| C8 | H29 | sing | 1.08Å | 0.00Å | |
| C14 | H30 | sing | 1.08Å | 0.00Å | |
| C19 | H31 | sing | 1.08Å | 0.00Å | |
| C20 | H32 | sing | 1.08Å | 0.00Å | |
| C21 | H33 | sing | 1.08Å | 0.00Å | |
| C24 | H34 | sing | 1.08Å | 0.00Å | |
| C25 | H35 | sing | 1.08Å | 0.00Å | |
| C26 | H36 | sing | 1.08Å | 0.00Å | |
| O4 | H39 | sing | 0.97Å | 0.00Å | |
| O5 | H40 | sing | 0.97Å | 0.00Å | |
| O6 | H41 | sing | 0.97Å | 0.00Å | |
| O7 | H42 | sing | 0.97Å | 0.00Å | |
| C28 | O8 | sing | 1.36Å | 0.00Å | |
| O8 | H38 | sing | 0.97Å | 0.00Å | |
| C27 | O9 | sing | 1.36Å | 0.00Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C41 | H5 | sing | 1.08Å | 1.08Å | |
| C42 | H7 | sing | 1.08Å | 1.08Å | |
| C43 | H10 | sing | 1.08Å | 1.08Å | |
| O51 | H11 | sing | 0.97Å | 0.95Å | |
| O9 | H37 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O53 | C33 | N32 | 120.7° | 120.0° |
| O53 | C33 | C40 | 118.3° | 120.0° |
| C30 | C31 | N32 | 110.0° | 109.4° |
| C31 | C30 | C29 | 112.7° | 109.5° |
| C31 | C30 | H4 | 108.6° | 109.5° |
| C30 | C31 | H6 | 109.3° | 109.4° |
| C31 | C30 | H3 | 108.6° | 109.5° |
| C30 | C31 | H9 | 109.3° | 109.5° |
| C31 | N32 | C33 | 126.8° | 120.0° |
| N32 | C31 | H6 | 109.4° | 109.5° |
| C31 | N32 | H8 | 116.6° | 120.0° |
| N32 | C31 | H9 | 109.3° | 109.5° |
| C30 | C29 | H1 | 109.0° | 109.5° |
| C29 | C30 | H4 | 108.7° | 109.5° |
| C30 | C29 | N1 | 111.5° | 109.5° |
| C30 | C29 | H2 | 109.0° | 109.4° |
| C29 | C30 | H3 | 108.7° | 109.5° |
| N32 | C33 | C40 | 121.0° | 120.0° |
| C33 | N32 | H8 | 116.6° | 120.0° |
| C33 | C40 | C41 | 120.7° | 120.1° |
| C33 | C40 | C45 | 119.9° | 120.2° |
| C41 | C40 | C45 | 119.4° | 119.6° |
| C40 | C41 | C42 | 120.4° | 120.0° |
| C40 | C41 | H5 | 119.8° | 120.0° |
| C40 | C45 | O50 | 118.6° | 120.2° |
| C40 | C45 | C44 | 120.7° | 119.7° |
| C41 | C42 | C43 | 120.3° | 120.3° |
| C42 | C41 | H5 | 119.8° | 120.0° |
| C41 | C42 | H7 | 119.9° | 119.8° |
| O50 | C45 | C44 | 120.7° | 120.2° |
| C45 | O50 | H13 | 109.5° | 114.0° |
| C45 | C44 | C43 | 119.5° | 120.0° |
| C45 | C44 | O51 | 121.4° | 120.0° |
| C42 | C43 | C44 | 119.8° | 120.4° |
| C43 | C42 | H7 | 119.9° | 119.9° |
| C42 | C43 | H10 | 120.1° | 119.8° |
| C43 | C44 | O51 | 119.0° | 120.0° |
| C44 | C43 | H10 | 120.1° | 119.8° |
| C44 | O51 | H11 | 109.5° | 114.0° |
| H1 | C29 | N1 | 109.0° | 109.5° |
| H1 | C29 | H2 | 109.5° | 109.5° |
| H4 | C30 | H3 | 109.5° | 109.4° |
| H6 | C31 | H9 | 109.5° | 109.5° |
| C29 | N1 | C2 | 90.0° | 120.0° |
| C29 | N1 | C4 | 90.0° | 120.0° |
| N1 | C29 | H2 | 109.0° | 109.5° |
| N1 | C2 | C3 | 90.0° | 120.0° |
| C2 | N1 | C4 | 90.0° | 120.0° |
| N1 | C2 | O1 | 90.0° | 120.0° |
| C2 | C3 | C1 | 90.0° | 120.2° |
| C2 | C3 | C18 | 90.0° | 120.2° |
| C3 | C2 | O1 | 90.0° | 120.0° |
| N1 | C4 | C5 | 90.0° | 109.5° |
| N1 | C4 | H12 | 90.0° | 109.5° |
| N1 | C4 | H14 | 90.0° | 109.5° |
| C4 | C5 | C6 | 90.0° | 109.5° |
| C5 | C4 | H12 | 90.0° | 109.5° |
| C5 | C4 | H14 | 90.0° | 109.5° |
| C4 | C5 | H15 | 90.0° | 109.5° |
| C4 | C5 | H16 | 90.0° | 109.4° |
| C5 | C6 | C7 | 90.0° | 109.5° |
| C6 | C5 | H15 | 90.0° | 109.5° |
| C6 | C5 | H16 | 90.0° | 109.5° |
| C5 | C6 | H17 | 90.0° | 109.5° |
| C5 | C6 | H18 | 90.0° | 109.5° |
| C6 | C7 | N2 | 90.0° | 109.5° |
| C7 | C6 | H17 | 90.0° | 109.4° |
| C7 | C6 | H18 | 90.0° | 109.4° |
| C6 | C7 | H19 | 90.0° | 109.4° |
| C6 | C7 | H20 | 90.0° | 109.5° |
| C7 | N2 | C9 | 90.0° | 120.0° |
| C7 | N2 | C11 | 90.0° | 120.0° |
| N2 | C7 | H19 | 90.0° | 109.5° |
| N2 | C7 | H20 | 90.0° | 109.5° |
| N2 | C9 | C10 | 90.0° | 120.0° |
| C9 | N2 | C11 | 90.0° | 119.9° |
| N2 | C9 | O2 | 90.0° | 119.9° |
| C10 | C9 | O2 | 90.0° | 120.0° |
| C9 | C10 | C24 | 90.0° | 120.2° |
| C9 | C10 | C28 | 90.0° | 120.1° |
| N2 | C11 | C12 | 90.0° | 109.5° |
| N2 | C11 | H21 | 90.0° | 109.5° |
| N2 | C11 | H22 | 90.0° | 109.4° |
| C11 | C12 | C13 | 90.0° | 109.5° |
| C12 | C11 | H21 | 90.0° | 109.5° |
| C12 | C11 | H22 | 90.0° | 109.5° |
| C11 | C12 | H23 | 90.0° | 109.5° |
| C11 | C12 | H24 | 90.0° | 109.4° |
| C12 | C13 | N3 | 90.0° | 109.5° |
| C13 | C12 | H23 | 90.0° | 109.5° |
| C13 | C12 | H24 | 90.0° | 109.5° |
| C12 | C13 | H25 | 90.0° | 109.5° |
| C12 | C13 | H26 | 90.0° | 109.5° |
| C13 | N3 | C15 | 90.0° | 120.0° |
| N3 | C13 | H25 | 90.0° | 109.5° |
| N3 | C13 | H26 | 90.0° | 109.4° |
| C13 | N3 | H27 | 90.0° | 120.0° |
| N3 | C15 | C16 | 90.0° | 120.0° |
| N3 | C15 | O3 | 90.0° | 120.0° |
| C15 | N3 | H27 | 90.0° | 120.0° |
| C15 | C16 | C19 | 90.0° | 120.2° |
| C15 | C16 | C23 | 90.0° | 120.2° |
| C16 | C15 | O3 | 90.0° | 120.0° |
| C3 | C1 | C8 | 90.0° | 120.0° |
| C1 | C3 | C18 | 90.0° | 119.6° |
| C3 | C1 | H28 | 90.0° | 120.0° |
| C1 | C8 | C14 | 90.0° | 120.4° |
| C8 | C1 | H28 | 90.0° | 120.0° |
| C1 | C8 | H29 | 90.0° | 119.8° |
| C8 | C14 | C17 | 90.0° | 120.3° |
| C14 | C8 | H29 | 90.0° | 119.8° |
| C8 | C14 | H30 | 90.0° | 119.8° |
| C14 | C17 | C18 | 90.0° | 120.0° |
| C14 | C17 | O5 | 90.0° | 120.0° |
| C17 | C14 | H30 | 90.0° | 119.9° |
| C17 | C18 | C3 | 90.0° | 119.7° |
| C17 | C18 | O4 | 90.0° | 120.1° |
| C18 | C17 | O5 | 90.0° | 120.1° |
| C3 | C18 | O4 | 90.0° | 120.1° |
| C16 | C19 | C20 | 90.0° | 120.0° |
| C19 | C16 | C23 | 90.0° | 119.6° |
| C16 | C19 | H31 | 90.0° | 120.0° |
| C19 | C20 | C21 | 90.0° | 120.3° |
| C20 | C19 | H31 | 90.0° | 120.0° |
| C19 | C20 | H32 | 90.0° | 119.8° |
| C20 | C21 | C22 | 90.0° | 120.3° |
| C21 | C20 | H32 | 90.0° | 119.8° |
| C20 | C21 | H33 | 90.0° | 119.8° |
| C21 | C22 | C23 | 90.0° | 120.0° |
| C21 | C22 | O7 | 90.0° | 120.0° |
| C22 | C21 | H33 | 90.0° | 119.8° |
| C22 | C23 | C16 | 90.0° | 119.7° |
| C22 | C23 | O6 | 90.0° | 120.1° |
| C23 | C22 | O7 | 90.0° | 120.0° |
| C16 | C23 | O6 | 90.0° | 120.2° |
| C10 | C24 | C25 | 90.0° | 120.0° |
| C24 | C10 | C28 | 90.0° | 119.7° |
| C10 | C24 | H34 | 90.0° | 120.0° |
| C24 | C25 | C26 | 90.0° | 120.4° |
| C25 | C24 | H34 | 90.0° | 120.1° |
| C24 | C25 | H35 | 90.0° | 119.8° |
| C25 | C26 | C27 | 90.0° | 120.3° |
| C26 | C25 | H35 | 90.0° | 119.9° |
| C25 | C26 | H36 | 90.0° | 119.8° |
| C26 | C27 | C28 | 90.0° | 120.0° |
| C27 | C26 | H36 | 90.0° | 119.9° |
| C26 | C27 | O9 | 90.0° | 120.0° |
| C27 | C28 | C10 | 90.0° | 119.6° |
| C27 | C28 | O8 | 90.0° | 120.2° |
| C28 | C27 | O9 | 90.0° | 120.0° |
| C10 | C28 | O8 | 90.0° | 120.2° |
| C18 | O4 | H39 | 90.0° | 114.0° |
| C17 | O5 | H40 | 90.0° | 114.0° |
| C23 | O6 | H41 | 90.0° | 114.0° |
| C22 | O7 | H42 | 90.0° | 114.0° |
| H12 | C4 | H14 | 90.0° | 109.5° |
| H15 | C5 | H16 | 90.0° | 109.4° |
| H17 | C6 | H18 | 90.0° | 109.5° |
| H19 | C7 | H20 | 90.0° | 109.5° |
| H21 | C11 | H22 | 90.0° | 109.5° |
| H23 | C12 | H24 | 90.0° | 109.5° |
| H25 | C13 | H26 | 90.0° | 109.5° |
| C28 | O8 | H38 | 90.0° | 114.1° |
| C27 | O9 | H37 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O53 | C33 | N32 | C31 | 0.7° | 0.0° |
| O53 | C33 | N32 | C40 | 179.5° | 180.0° |
| O53 | C33 | C40 | C41 | 91.2° | 180.0° |
| O53 | C33 | C40 | C45 | 87.1° | 0.2° |
| O53 | C33 | N32 | H8 | 179.2° | 179.9° |
| C30 | C31 | N32 | H6 | 120.1° | 119.9° |
| C30 | C31 | N32 | H9 | 120.1° | 120.0° |
| C31 | C30 | C29 | H4 | 120.5° | 120.0° |
| C31 | C30 | C29 | H3 | 120.5° | 120.0° |
| C30 | C31 | N32 | C33 | 151.8° | 180.0° |
| C31 | C30 | C29 | H1 | 177.0° | 60.0° |
| C31 | C30 | H4 | H3 | 118.5° | 120.0° |
| C30 | C31 | H6 | H9 | 119.7° | 120.0° |
| C30 | C31 | N32 | H8 | 28.2° | 0.0° |
| C31 | C30 | C29 | N1 | 56.7° | 180.0° |
| C31 | C30 | C29 | H2 | 63.6° | 60.0° |
| N32 | C31 | C30 | C29 | 102.7° | 180.0° |
| C31 | N32 | C33 | H8 | 180.0° | 179.9° |
| C31 | N32 | C33 | C40 | 178.8° | 180.0° |
| N32 | C31 | C30 | H4 | 136.8° | 60.0° |
| N32 | C31 | H6 | H9 | 119.8° | 120.1° |
| N32 | C31 | C30 | H3 | 17.8° | 60.0° |
| C30 | C29 | H1 | N1 | 121.8° | 120.0° |
| C30 | C29 | H1 | H2 | 119.1° | 120.0° |
| C29 | C30 | H4 | H3 | 118.5° | 120.0° |
| C29 | C30 | C31 | H6 | 137.2° | 60.0° |
| C30 | C29 | N1 | H2 | 120.3° | 120.0° |
| C30 | C29 | N1 | C2 | 90.0° | 90.0° |
| C30 | C29 | N1 | C4 | 90.0° | 90.0° |
| C29 | C30 | C31 | H9 | 17.4° | 60.0° |
| N32 | C33 | C40 | C41 | 89.3° | 0.0° |
| N32 | C33 | C40 | C45 | 92.4° | 179.7° |
| C33 | N32 | C31 | H6 | 31.8° | 60.1° |
| C33 | N32 | C31 | H9 | 88.1° | 60.0° |
| C33 | C40 | C41 | C45 | 178.3° | 179.7° |
| C33 | C40 | C41 | C42 | 179.2° | 180.0° |
| C33 | C40 | C45 | O50 | 0.8° | 0.0° |
| C33 | C40 | C45 | C44 | 178.7° | 179.7° |
| C40 | C33 | N32 | H8 | 1.2° | 0.0° |
| C33 | C40 | C41 | H5 | 0.8° | 0.0° |
| C40 | C41 | C42 | H5 | 180.0° | 180.0° |
| C41 | C40 | C45 | O50 | 179.1° | 179.7° |
| C41 | C40 | C45 | C44 | 2.9° | 0.5° |
| C40 | C41 | C42 | C43 | 0.9° | 0.0° |
| C40 | C41 | C42 | H7 | 179.1° | 180.0° |
| C45 | C40 | C41 | C42 | 2.5° | 0.3° |
| C40 | C45 | O50 | C44 | 177.9° | 179.7° |
| C40 | C45 | C44 | C43 | 1.7° | 0.5° |
| C40 | C45 | C44 | O51 | 178.4° | 179.7° |
| C40 | C45 | O50 | H13 | 180.0° | 90.0° |
| C45 | C40 | C41 | H5 | 177.5° | 179.7° |
| C41 | C42 | C43 | H7 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 0.4° | 0.0° |
| C41 | C42 | C43 | H10 | 179.6° | 179.9° |
| O50 | C45 | C44 | C43 | 179.6° | 179.8° |
| O50 | C45 | C44 | O51 | 0.5° | 0.0° |
| C45 | C44 | C43 | C42 | 0.1° | 0.2° |
| C45 | C44 | C43 | O51 | 179.9° | 179.8° |
| C44 | C45 | O50 | H13 | 2.1° | 89.8° |
| C45 | C44 | C43 | H10 | 179.9° | 179.8° |
| C45 | C44 | O51 | H11 | 180.0° | 89.7° |
| C42 | C43 | C44 | H10 | 180.0° | 180.0° |
| C42 | C43 | C44 | O51 | 180.0° | 180.0° |
| C43 | C42 | C41 | H5 | 179.1° | 180.0° |
| C44 | C43 | C42 | H7 | 179.7° | 180.0° |
| C43 | C44 | O51 | H11 | 0.1° | 90.1° |
| O51 | C44 | C43 | H10 | 0.0° | 0.0° |
| H1 | C29 | C30 | H4 | 56.5° | 180.0° |
| H1 | C29 | N1 | H2 | 119.4° | 120.0° |
| H1 | C29 | N1 | C2 | 90.0° | 150.0° |
| H1 | C29 | N1 | C4 | 90.0° | 30.0° |
| H1 | C29 | C30 | H3 | 62.6° | 60.0° |
| H4 | C30 | C31 | H6 | 16.7° | 179.9° |
| H4 | C30 | C29 | N1 | 63.8° | 60.0° |
| H4 | C30 | C29 | H2 | 175.9° | 60.0° |
| H4 | C30 | C31 | H9 | 103.1° | 60.0° |
| H6 | C31 | N32 | H8 | 148.2° | 119.9° |
| H6 | C31 | C30 | H3 | 102.3° | 60.0° |
| H8 | N32 | C31 | H9 | 91.9° | 120.0° |
| C29 | N1 | C2 | C4 | 90.0° | 180.0° |
| C29 | N1 | C2 | C3 | 90.0° | 174.5° |
| C29 | N1 | C4 | C5 | 90.0° | 95.2° |
| C29 | N1 | C2 | O1 | 90.0° | 5.6° |
| C29 | N1 | C4 | H12 | 90.0° | 144.8° |
| C29 | N1 | C4 | H14 | 90.0° | 24.9° |
| N1 | C29 | C30 | H3 | 177.2° | 60.0° |
| N1 | C2 | C3 | O1 | 90.0° | 179.9° |
| C2 | N1 | C4 | C5 | 90.0° | 84.9° |
| N1 | C2 | C3 | C1 | 90.0° | 55.0° |
| N1 | C2 | C3 | C18 | 90.0° | 124.7° |
| C2 | N1 | C4 | H12 | 90.0° | 35.1° |
| C2 | N1 | C4 | H14 | 90.0° | 155.1° |
| C2 | N1 | C29 | H2 | 90.0° | 29.9° |
| C3 | C2 | N1 | C4 | 90.0° | 5.5° |
| C2 | C3 | C1 | C18 | 90.0° | 179.8° |
| C2 | C3 | C1 | C8 | 90.0° | 179.9° |
| C2 | C3 | C18 | C17 | 90.0° | 179.7° |
| C2 | C3 | C18 | O4 | 90.0° | 0.2° |
| C2 | C3 | C1 | H28 | 90.0° | 0.0° |
| N1 | C4 | C5 | H12 | 90.0° | 120.0° |
| N1 | C4 | C5 | H14 | 90.0° | 120.0° |
| N1 | C4 | C5 | C6 | 90.0° | 180.0° |
| C4 | N1 | C2 | O1 | 90.0° | 174.4° |
| N1 | C4 | H12 | H14 | 90.0° | 120.0° |
| N1 | C4 | C5 | H15 | 90.0° | 60.0° |
| N1 | C4 | C5 | H16 | 90.0° | 60.0° |
| C4 | N1 | C29 | H2 | 90.0° | 150.0° |
| C4 | C5 | C6 | H15 | 90.0° | 120.1° |
| C4 | C5 | C6 | H16 | 90.0° | 120.0° |
| C4 | C5 | C6 | C7 | 90.0° | 180.0° |
| C5 | C4 | H12 | H14 | 90.0° | 120.0° |
| C4 | C5 | H15 | H16 | 90.0° | 120.0° |
| C4 | C5 | C6 | H17 | 90.0° | 60.0° |
| C4 | C5 | C6 | H18 | 90.0° | 60.1° |
| C5 | C6 | C7 | H17 | 90.0° | 120.0° |
| C5 | C6 | C7 | H18 | 90.0° | 120.0° |
| C5 | C6 | C7 | N2 | 90.0° | 180.0° |
| C6 | C5 | C4 | H12 | 90.0° | 60.0° |
| C6 | C5 | C4 | H14 | 90.0° | 60.0° |
| C6 | C5 | H15 | H16 | 90.0° | 120.0° |
| C5 | C6 | H17 | H18 | 90.0° | 120.1° |
| C5 | C6 | C7 | H19 | 90.0° | 60.0° |
| C5 | C6 | C7 | H20 | 90.0° | 60.0° |
| C6 | C7 | N2 | H19 | 90.0° | 120.0° |
| C6 | C7 | N2 | H20 | 90.0° | 120.1° |
| C6 | C7 | N2 | C9 | 90.0° | 90.0° |
| C6 | C7 | N2 | C11 | 90.0° | 90.0° |
| C7 | C6 | C5 | H15 | 90.0° | 60.0° |
| C7 | C6 | C5 | H16 | 90.0° | 60.0° |
| C7 | C6 | H17 | H18 | 90.0° | 120.0° |
| C6 | C7 | H19 | H20 | 90.0° | 120.0° |
| C7 | N2 | C9 | C11 | 90.0° | 180.0° |
| C7 | N2 | C9 | C10 | 90.0° | 174.5° |
| C7 | N2 | C11 | C12 | 90.0° | 95.1° |
| C7 | N2 | C9 | O2 | 90.0° | 5.5° |
| N2 | C7 | C6 | H17 | 90.0° | 60.0° |
| N2 | C7 | C6 | H18 | 90.0° | 60.0° |
| N2 | C7 | H19 | H20 | 90.0° | 120.0° |
| C7 | N2 | C11 | H21 | 90.0° | 144.8° |
| C7 | N2 | C11 | H22 | 90.0° | 24.8° |
| N2 | C9 | C10 | O2 | 90.0° | 180.0° |
| C9 | N2 | C11 | C12 | 90.0° | 84.9° |
| N2 | C9 | C10 | C24 | 90.0° | 55.0° |
| N2 | C9 | C10 | C28 | 90.0° | 124.8° |
| C9 | N2 | C7 | H19 | 90.0° | 30.0° |
| C9 | N2 | C7 | H20 | 90.0° | 150.0° |
| C9 | N2 | C11 | H21 | 90.0° | 35.2° |
| C9 | N2 | C11 | H22 | 90.0° | 155.2° |
| C10 | C9 | N2 | C11 | 90.0° | 5.5° |
| C9 | C10 | C24 | C28 | 90.0° | 179.7° |
| C9 | C10 | C24 | C25 | 90.0° | 180.0° |
| C9 | C10 | C28 | C27 | 90.0° | 179.7° |
| C9 | C10 | C24 | H34 | 90.0° | 0.0° |
| C9 | C10 | C28 | O8 | 90.0° | 0.2° |
| N2 | C11 | C12 | H21 | 90.0° | 120.0° |
| N2 | C11 | C12 | H22 | 90.0° | 119.9° |
| N2 | C11 | C12 | C13 | 90.0° | 180.0° |
| C11 | N2 | C9 | O2 | 90.0° | 174.5° |
| C11 | N2 | C7 | H19 | 90.0° | 150.0° |
| C11 | N2 | C7 | H20 | 90.0° | 30.0° |
| N2 | C11 | H21 | H22 | 90.0° | 119.9° |
| N2 | C11 | C12 | H23 | 90.0° | 60.0° |
| N2 | C11 | C12 | H24 | 90.0° | 60.0° |
| C11 | C12 | C13 | H23 | 90.0° | 120.0° |
| C11 | C12 | C13 | H24 | 90.0° | 120.0° |
| C11 | C12 | C13 | N3 | 90.0° | 180.0° |
| C12 | C11 | H21 | H22 | 90.0° | 120.1° |
| C11 | C12 | H23 | H24 | 90.0° | 120.0° |
| C11 | C12 | C13 | H25 | 90.0° | 60.0° |
| C11 | C12 | C13 | H26 | 90.0° | 60.0° |
| C12 | C13 | N3 | H25 | 90.0° | 120.0° |
| C12 | C13 | N3 | H26 | 90.0° | 120.0° |
| C12 | C13 | N3 | C15 | 90.0° | 180.0° |
| C13 | C12 | C11 | H21 | 90.0° | 60.0° |
| C13 | C12 | C11 | H22 | 90.0° | 60.1° |
| C13 | C12 | H23 | H24 | 90.0° | 120.0° |
| C12 | C13 | H25 | H26 | 90.0° | 120.0° |
| C12 | C13 | N3 | H27 | 90.0° | 0.0° |
| C13 | N3 | C15 | H27 | 90.0° | 180.0° |
| C13 | N3 | C15 | C16 | 90.0° | 180.0° |
| C13 | N3 | C15 | O3 | 90.0° | 0.1° |
| N3 | C13 | C12 | H23 | 90.0° | 60.0° |
| N3 | C13 | C12 | H24 | 90.0° | 60.1° |
| N3 | C13 | H25 | H26 | 90.0° | 120.0° |
| N3 | C15 | C16 | O3 | 90.0° | 180.0° |
| N3 | C15 | C16 | C19 | 90.0° | 0.0° |
| N3 | C15 | C16 | C23 | 90.0° | 179.8° |
| C15 | N3 | C13 | H25 | 90.0° | 60.0° |
| C15 | N3 | C13 | H26 | 90.0° | 60.1° |
| C15 | C16 | C19 | C23 | 90.0° | 179.8° |
| C15 | C16 | C19 | C20 | 90.0° | 180.0° |
| C15 | C16 | C23 | C22 | 90.0° | 179.7° |
| C15 | C16 | C23 | O6 | 90.0° | 0.2° |
| C16 | C15 | N3 | H27 | 90.0° | 0.0° |
| C15 | C16 | C19 | H31 | 90.0° | 0.0° |
| C3 | C1 | C8 | H28 | 90.0° | 179.9° |
| C3 | C1 | C8 | C14 | 90.0° | 0.0° |
| C1 | C3 | C18 | C17 | 90.0° | 0.6° |
| C1 | C3 | C2 | O1 | 90.0° | 125.1° |
| C1 | C3 | C18 | O4 | 90.0° | 180.0° |
| C3 | C1 | C8 | H29 | 90.0° | 179.9° |
| C1 | C8 | C14 | H29 | 90.0° | 180.0° |
| C1 | C8 | C14 | C17 | 90.0° | 0.0° |
| C8 | C1 | C3 | C18 | 90.0° | 0.3° |
| C1 | C8 | C14 | H30 | 90.0° | 180.0° |
| C8 | C14 | C17 | H30 | 90.0° | 179.9° |
| C8 | C14 | C17 | C18 | 90.0° | 0.3° |
| C8 | C14 | C17 | O5 | 90.0° | 180.0° |
| C14 | C8 | C1 | H28 | 90.0° | 180.0° |
| C14 | C17 | C18 | O5 | 90.0° | 179.7° |
| C14 | C17 | C18 | C3 | 90.0° | 0.6° |
| C14 | C17 | C18 | O4 | 90.0° | 180.0° |
| C17 | C14 | C8 | H29 | 90.0° | 179.9° |
| C14 | C17 | O5 | H40 | 90.0° | 90.0° |
| C17 | C18 | C3 | O4 | 90.0° | 179.5° |
| C18 | C17 | C14 | H30 | 90.0° | 179.8° |
| C17 | C18 | O4 | H39 | 90.0° | 90.0° |
| C18 | C17 | O5 | H40 | 90.0° | 89.7° |
| C18 | C3 | C2 | O1 | 90.0° | 55.2° |
| C3 | C18 | C17 | O5 | 90.0° | 179.7° |
| C18 | C3 | C1 | H28 | 90.0° | 179.8° |
| C3 | C18 | O4 | H39 | 90.0° | 90.5° |
| C16 | C19 | C20 | H31 | 90.0° | 180.0° |
| C16 | C19 | C20 | C21 | 90.0° | 0.0° |
| C19 | C16 | C23 | C22 | 90.0° | 0.5° |
| C19 | C16 | C15 | O3 | 90.0° | 180.0° |
| C19 | C16 | C23 | O6 | 90.0° | 180.0° |
| C16 | C19 | C20 | H32 | 90.0° | 180.0° |
| C19 | C20 | C21 | H32 | 90.0° | 180.0° |
| C19 | C20 | C21 | C22 | 90.0° | 0.0° |
| C20 | C19 | C16 | C23 | 90.0° | 0.2° |
| C19 | C20 | C21 | H33 | 90.0° | 179.9° |
| C20 | C21 | C22 | H33 | 90.0° | 179.9° |
| C20 | C21 | C22 | C23 | 90.0° | 0.3° |
| C20 | C21 | C22 | O7 | 90.0° | 180.0° |
| C21 | C20 | C19 | H31 | 90.0° | 180.0° |
| C21 | C22 | C23 | O7 | 90.0° | 179.8° |
| C21 | C22 | C23 | C16 | 90.0° | 0.5° |
| C21 | C22 | C23 | O6 | 90.0° | 180.0° |
| C22 | C21 | C20 | H32 | 90.0° | 180.0° |
| C21 | C22 | O7 | H42 | 90.0° | 90.0° |
| C22 | C23 | C16 | O6 | 90.0° | 179.5° |
| C23 | C22 | C21 | H33 | 90.0° | 179.8° |
| C22 | C23 | O6 | H41 | 90.0° | 90.0° |
| C23 | C22 | O7 | H42 | 90.0° | 89.8° |
| C23 | C16 | C15 | O3 | 90.0° | 0.3° |
| C16 | C23 | C22 | O7 | 90.0° | 179.7° |
| C23 | C16 | C19 | H31 | 90.0° | 179.7° |
| C16 | C23 | O6 | H41 | 90.0° | 90.5° |
| O3 | C15 | N3 | H27 | 90.0° | 180.0° |
| O2 | C9 | C10 | C24 | 90.0° | 125.0° |
| O2 | C9 | C10 | C28 | 90.0° | 55.2° |
| C10 | C24 | C25 | H34 | 90.0° | 180.0° |
| C10 | C24 | C25 | C26 | 90.0° | 0.0° |
| C24 | C10 | C28 | C27 | 90.0° | 0.5° |
| C10 | C24 | C25 | H35 | 90.0° | 179.9° |
| C24 | C10 | C28 | O8 | 90.0° | 179.9° |
| C24 | C25 | C26 | H35 | 90.0° | 180.0° |
| C24 | C25 | C26 | C27 | 90.0° | 0.1° |
| C25 | C24 | C10 | C28 | 90.0° | 0.3° |
| C24 | C25 | C26 | H36 | 90.0° | 180.0° |
| C25 | C26 | C27 | H36 | 90.0° | 179.9° |
| C25 | C26 | C27 | C28 | 90.0° | 0.3° |
| C26 | C25 | C24 | H34 | 90.0° | 180.0° |
| C25 | C26 | C27 | O9 | 90.0° | 179.9° |
| C26 | C27 | C28 | O9 | 90.0° | 179.8° |
| C26 | C27 | C28 | C10 | 90.0° | 0.5° |
| C27 | C26 | C25 | H35 | 90.0° | 179.9° |
| C26 | C27 | C28 | O8 | 90.0° | 179.9° |
| C26 | C27 | O9 | H37 | 90.0° | 90.0° |
| C27 | C28 | C10 | O8 | 90.0° | 179.6° |
| C28 | C27 | C26 | H36 | 90.0° | 179.8° |
| C27 | C28 | O8 | H38 | 90.0° | 89.9° |
| C28 | C27 | O9 | H37 | 90.0° | 89.7° |
| C28 | C10 | C24 | H34 | 90.0° | 179.8° |
| C10 | C28 | O8 | H38 | 90.0° | 90.5° |
| C10 | C28 | C27 | O9 | 90.0° | 179.7° |
| O4 | C18 | C17 | O5 | 90.0° | 0.3° |
| O5 | C17 | C14 | H30 | 90.0° | 0.0° |
| O6 | C23 | C22 | O7 | 90.0° | 0.2° |
| O7 | C22 | C21 | H33 | 90.0° | 0.0° |
| H12 | C4 | C5 | H15 | 90.0° | 180.0° |
| H12 | C4 | C5 | H16 | 90.0° | 60.0° |
| H14 | C4 | C5 | H15 | 90.0° | 60.0° |
| H14 | C4 | C5 | H16 | 90.0° | 180.0° |
| H15 | C5 | C6 | H17 | 90.0° | 179.9° |
| H15 | C5 | C6 | H18 | 90.0° | 60.0° |
| H16 | C5 | C6 | H17 | 90.0° | 60.0° |
| H16 | C5 | C6 | H18 | 90.0° | 180.0° |
| H17 | C6 | C7 | H19 | 90.0° | 180.0° |
| H17 | C6 | C7 | H20 | 90.0° | 60.0° |
| H18 | C6 | C7 | H19 | 90.0° | 60.0° |
| H18 | C6 | C7 | H20 | 90.0° | 180.0° |
| H21 | C11 | C12 | H23 | 90.0° | 180.0° |
| H21 | C11 | C12 | H24 | 90.0° | 60.0° |
| H22 | C11 | C12 | H23 | 90.0° | 60.0° |
| H22 | C11 | C12 | H24 | 90.0° | 180.0° |
| H23 | C12 | C13 | H25 | 90.0° | 180.0° |
| H23 | C12 | C13 | H26 | 90.0° | 60.0° |
| H24 | C12 | C13 | H25 | 90.0° | 60.0° |
| H24 | C12 | C13 | H26 | 90.0° | 180.0° |
| H25 | C13 | N3 | H27 | 90.0° | 120.0° |
| H26 | C13 | N3 | H27 | 90.0° | 120.0° |
| H28 | C1 | C8 | H29 | 90.0° | 0.0° |
| H29 | C8 | C14 | H30 | 90.0° | 0.0° |
| H31 | C19 | C20 | H32 | 90.0° | 0.0° |
| H32 | C20 | C21 | H33 | 90.0° | 0.1° |
| H34 | C24 | C25 | H35 | 90.0° | 0.0° |
| H35 | C25 | C26 | H36 | 90.0° | 0.0° |
| H36 | C26 | C27 | O9 | 90.0° | 0.0° |
| O8 | C28 | C27 | O9 | 90.0° | 0.1° |
| H2 | C29 | C30 | H3 | 56.9° | 180.0° |
| H3 | C30 | C31 | H9 | 137.9° | 180.0° |
| H5 | C41 | C42 | H7 | 0.9° | 0.0° |
| H7 | C42 | C43 | H10 | 0.3° | 0.0° |
