UIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N6 | sing | 1.46Å | 1.45Å | |
| N6 | N7 | sing | 1.29Å | 1.33Å | Aromatic |
| N6 | N5 | sing | 1.29Å | 1.34Å | Aromatic |
| N7 | N8 | doub | 1.29Å | 1.38Å | Aromatic |
| N5 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| N8 | C13 | sing | 1.34Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| F1 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N3 | sing | 1.40Å | 1.41Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| N3 | C19 | sing | 1.34Å | 1.40Å | |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| O2 | C19 | doub | 1.21Å | 1.23Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C19 | O1 | sing | 1.34Å | 1.35Å | |
| C5 | C4 | sing | 1.54Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| O1 | C4 | sing | 1.46Å | 1.41Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.53Å | 0.00Å | |
| C21 | C22 | sing | 1.53Å | 0.00Å | |
| C22 | O4 | sing | 1.43Å | 0.00Å | |
| O4 | C24 | sing | 1.43Å | 0.00Å | |
| C24 | C25 | sing | 1.53Å | 0.00Å | |
| C25 | C20 | sing | 1.53Å | 0.00Å | |
| C20 | N1 | sing | 1.47Å | 306.55Å | |
| C22 | C26 | sing | 1.53Å | 0.00Å | |
| C24 | O5 | sing | 1.45Å | 0.00Å | |
| C25 | O6 | sing | 1.45Å | 0.00Å | |
| O5 | C23 | sing | 1.35Å | 0.00Å | |
| C23 | O7 | doub | 1.21Å | 0.00Å | |
| C23 | C28 | sing | 1.48Å | 0.00Å | |
| C28 | C29 | sing | 1.40Å | 0.00Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 0.00Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 0.00Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 0.00Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 0.00Å | Aromatic |
| C33 | C28 | doub | 1.40Å | 0.00Å | Aromatic |
| O6 | C34 | sing | 1.35Å | 0.00Å | |
| C34 | O8 | doub | 1.21Å | 0.00Å | |
| C34 | C36 | sing | 1.48Å | 0.00Å | |
| C36 | C37 | sing | 1.40Å | 0.00Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 0.00Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 0.00Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 0.00Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 0.00Å | Aromatic |
| C41 | C36 | doub | 1.40Å | 0.00Å | Aromatic |
| N1 | C27 | sing | 1.47Å | 306.55Å | |
| C20 | H1 | sing | 1.09Å | 0.00Å | |
| C21 | H2 | sing | 1.09Å | 0.00Å | |
| C21 | H3 | sing | 1.09Å | 0.00Å | |
| C22 | H21 | sing | 1.09Å | 0.00Å | |
| C24 | H22 | sing | 1.09Å | 0.00Å | |
| C25 | H23 | sing | 1.09Å | 0.00Å | |
| C26 | H24 | sing | 1.09Å | 0.00Å | |
| C26 | H25 | sing | 1.09Å | 0.00Å | |
| C26 | H26 | sing | 1.09Å | 0.00Å | |
| C29 | H27 | sing | 1.08Å | 0.00Å | |
| C30 | H28 | sing | 1.08Å | 0.00Å | |
| C31 | H29 | sing | 1.08Å | 0.00Å | |
| C32 | H30 | sing | 1.08Å | 0.00Å | |
| C33 | H31 | sing | 1.08Å | 0.00Å | |
| C37 | H32 | sing | 1.08Å | 0.00Å | |
| C38 | H33 | sing | 1.08Å | 0.00Å | |
| C39 | H34 | sing | 1.08Å | 0.00Å | |
| C40 | H35 | sing | 1.08Å | 0.00Å | |
| C41 | H36 | sing | 1.08Å | 0.00Å | |
| C27 | H37 | sing | 1.09Å | 0.00Å | |
| C27 | H38 | sing | 1.09Å | 0.00Å | |
| C27 | H39 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N6 | N7 | 122.5° | 125.3° |
| C14 | N6 | N5 | 122.3° | 125.3° |
| N6 | C14 | H14 | 109.5° | 109.5° |
| N6 | C14 | H16 | 109.5° | 109.5° |
| N6 | C14 | H15 | 109.5° | 109.5° |
| N7 | N6 | N5 | 114.8° | 109.3° |
| N6 | N7 | N8 | 103.5° | 109.0° |
| N6 | N5 | C13 | 101.7° | 107.8° |
| N7 | N8 | C13 | 106.1° | 107.2° |
| N5 | C13 | N8 | 113.8° | 106.6° |
| N5 | C13 | C12 | 122.6° | 126.7° |
| N8 | C13 | C12 | 123.6° | 126.7° |
| C13 | C12 | C15 | 121.8° | 119.6° |
| C13 | C12 | N4 | 116.7° | 119.6° |
| C15 | C12 | N4 | 121.5° | 120.8° |
| C12 | C15 | C16 | 119.1° | 119.2° |
| C12 | C15 | H17 | 120.5° | 120.4° |
| C12 | N4 | C11 | 118.6° | 121.8° |
| C15 | C16 | C10 | 120.2° | 118.4° |
| C16 | C15 | H17 | 120.4° | 120.4° |
| C15 | C16 | H18 | 119.9° | 120.8° |
| N4 | C11 | C10 | 123.5° | 120.7° |
| N4 | C11 | H13 | 118.3° | 119.6° |
| C16 | C10 | C11 | 117.2° | 119.2° |
| C16 | C10 | C9 | 121.5° | 120.4° |
| C10 | C16 | H18 | 119.9° | 120.8° |
| C11 | C10 | C9 | 121.4° | 120.4° |
| C10 | C11 | H13 | 118.3° | 119.7° |
| C10 | C9 | C17 | 120.0° | 120.1° |
| C10 | C9 | C8 | 121.6° | 120.1° |
| C17 | C9 | C8 | 118.3° | 119.8° |
| C9 | C17 | C18 | 121.0° | 120.0° |
| C9 | C17 | H19 | 119.5° | 120.0° |
| C9 | C8 | F1 | 120.8° | 120.0° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C17 | C18 | C6 | 120.7° | 120.1° |
| C18 | C17 | H19 | 119.5° | 120.0° |
| C17 | C18 | H20 | 119.7° | 119.9° |
| N1 | C1 | C2 | 107.9° | 109.5° |
| N1 | C1 | H5 | 109.9° | 109.5° |
| N1 | C1 | H6 | 109.8° | 109.5° |
| C1 | N1 | C20 | 68.1° | 111.0° |
| C1 | N1 | C27 | 68.1° | 111.0° |
| F1 | C8 | C7 | 118.5° | 120.0° |
| C8 | C7 | C6 | 120.9° | 120.0° |
| C8 | C7 | H12 | 119.5° | 120.0° |
| C18 | C6 | C7 | 118.3° | 120.1° |
| C18 | C6 | N3 | 122.1° | 119.9° |
| C6 | C18 | H20 | 119.7° | 119.9° |
| C1 | C2 | O3 | 119.9° | 119.9° |
| C1 | C2 | N2 | 118.0° | 120.0° |
| C2 | C1 | H5 | 109.9° | 109.5° |
| C2 | C1 | H6 | 109.9° | 109.5° |
| C7 | C6 | N3 | 119.5° | 120.0° |
| C6 | C7 | H12 | 119.5° | 120.0° |
| C6 | N3 | C19 | 126.0° | 125.6° |
| C6 | N3 | C5 | 124.9° | 125.5° |
| O3 | C2 | N2 | 122.1° | 120.0° |
| C2 | N2 | C3 | 124.5° | 120.0° |
| C2 | N2 | H4 | 117.7° | 120.0° |
| C19 | N3 | C5 | 108.1° | 108.9° |
| N3 | C19 | O2 | 131.1° | 123.1° |
| N3 | C19 | O1 | 107.5° | 113.8° |
| N3 | C5 | C4 | 104.6° | 103.8° |
| N3 | C5 | H10 | 110.7° | 110.5° |
| N3 | C5 | H11 | 110.7° | 110.6° |
| O2 | C19 | O1 | 121.3° | 123.1° |
| N2 | C3 | C4 | 114.9° | 109.5° |
| C3 | N2 | H4 | 117.8° | 120.0° |
| N2 | C3 | H7 | 108.1° | 109.4° |
| N2 | C3 | H8 | 108.1° | 109.5° |
| C19 | O1 | C4 | 113.9° | 109.5° |
| C5 | C4 | C3 | 116.3° | 110.5° |
| C5 | C4 | O1 | 101.8° | 104.0° |
| C5 | C4 | H9 | 109.4° | 110.5° |
| C4 | C5 | H10 | 110.7° | 110.5° |
| C4 | C5 | H11 | 110.7° | 110.6° |
| C3 | C4 | O1 | 109.2° | 110.6° |
| C3 | C4 | H9 | 108.9° | 110.5° |
| C4 | C3 | H7 | 108.1° | 109.5° |
| C4 | C3 | H8 | 108.1° | 109.5° |
| O1 | C4 | H9 | 110.9° | 110.5° |
| H10 | C5 | H11 | 109.5° | 110.7° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H16 | C14 | H15 | 109.4° | 109.5° |
| C20 | C21 | C22 | 90.0° | 109.2° |
| C21 | C20 | C25 | 90.0° | 109.0° |
| C21 | C20 | N1 | 90.0° | 109.5° |
| C21 | C20 | H1 | 90.0° | 109.5° |
| C20 | C21 | H2 | 90.0° | 109.5° |
| C20 | C21 | H3 | 90.0° | 109.5° |
| C21 | C22 | O4 | 90.0° | 109.4° |
| C21 | C22 | C26 | 90.0° | 109.5° |
| C22 | C21 | H2 | 90.0° | 109.5° |
| C22 | C21 | H3 | 90.0° | 109.5° |
| C21 | C22 | H21 | 90.0° | 109.5° |
| C22 | O4 | C24 | 90.0° | 114.1° |
| O4 | C22 | C26 | 90.0° | 109.5° |
| O4 | C22 | H21 | 90.0° | 109.4° |
| O4 | C24 | C25 | 90.0° | 109.4° |
| O4 | C24 | O5 | 90.0° | 109.5° |
| O4 | C24 | H22 | 90.0° | 109.5° |
| C24 | C25 | C20 | 90.0° | 109.2° |
| C25 | C24 | O5 | 90.0° | 109.5° |
| C24 | C25 | O6 | 90.0° | 109.5° |
| C25 | C24 | H22 | 90.0° | 109.5° |
| C24 | C25 | H23 | 90.0° | 109.5° |
| C25 | C20 | N1 | 90.0° | 109.6° |
| C20 | C25 | O6 | 90.0° | 109.5° |
| C25 | C20 | H1 | 90.0° | 109.6° |
| C20 | C25 | H23 | 90.0° | 109.6° |
| C20 | N1 | C27 | 0.0° | 111.0° |
| N1 | C20 | H1 | 90.0° | 109.6° |
| C26 | C22 | H21 | 90.0° | 109.5° |
| C22 | C26 | H24 | 90.0° | 109.5° |
| C22 | C26 | H25 | 90.0° | 109.5° |
| C22 | C26 | H26 | 90.0° | 109.5° |
| C24 | O5 | C23 | 90.0° | 117.0° |
| O5 | C24 | H22 | 90.0° | 109.5° |
| C25 | O6 | C34 | 90.0° | 117.0° |
| O6 | C25 | H23 | 90.0° | 109.6° |
| O5 | C23 | O7 | 90.0° | 119.9° |
| O5 | C23 | C28 | 90.0° | 120.1° |
| O7 | C23 | C28 | 90.0° | 120.0° |
| C23 | C28 | C29 | 90.0° | 120.2° |
| C23 | C28 | C33 | 90.0° | 120.1° |
| C28 | C29 | C30 | 90.0° | 119.8° |
| C29 | C28 | C33 | 90.0° | 119.7° |
| C28 | C29 | H27 | 90.0° | 120.1° |
| C29 | C30 | C31 | 90.0° | 120.2° |
| C30 | C29 | H27 | 90.0° | 120.1° |
| C29 | C30 | H28 | 90.0° | 119.9° |
| C30 | C31 | C32 | 90.0° | 120.3° |
| C31 | C30 | H28 | 90.0° | 119.9° |
| C30 | C31 | H29 | 90.0° | 119.8° |
| C31 | C32 | C33 | 90.0° | 120.1° |
| C32 | C31 | H29 | 90.0° | 119.9° |
| C31 | C32 | H30 | 90.0° | 119.9° |
| C32 | C33 | C28 | 90.0° | 119.9° |
| C33 | C32 | H30 | 90.0° | 119.9° |
| C32 | C33 | H31 | 90.0° | 120.1° |
| C28 | C33 | H31 | 90.0° | 120.0° |
| O6 | C34 | O8 | 90.0° | 120.0° |
| O6 | C34 | C36 | 90.0° | 120.0° |
| O8 | C34 | C36 | 90.0° | 120.0° |
| C34 | C36 | C37 | 90.0° | 120.2° |
| C34 | C36 | C41 | 90.0° | 120.1° |
| C36 | C37 | C38 | 90.0° | 119.9° |
| C37 | C36 | C41 | 90.0° | 119.7° |
| C36 | C37 | H32 | 90.0° | 120.1° |
| C37 | C38 | C39 | 90.0° | 120.1° |
| C38 | C37 | H32 | 90.0° | 120.0° |
| C37 | C38 | H33 | 90.0° | 120.0° |
| C38 | C39 | C40 | 90.0° | 120.3° |
| C39 | C38 | H33 | 90.0° | 119.9° |
| C38 | C39 | H34 | 90.0° | 119.8° |
| C39 | C40 | C41 | 90.0° | 120.1° |
| C40 | C39 | H34 | 90.0° | 119.8° |
| C39 | C40 | H35 | 90.0° | 120.0° |
| C40 | C41 | C36 | 90.0° | 119.8° |
| C41 | C40 | H35 | 90.0° | 119.9° |
| C40 | C41 | H36 | 90.0° | 120.0° |
| C36 | C41 | H36 | 90.0° | 120.1° |
| N1 | C27 | H37 | 90.0° | 109.5° |
| N1 | C27 | H38 | 90.0° | 109.5° |
| N1 | C27 | H39 | 90.0° | 109.5° |
| H2 | C21 | H3 | 90.0° | 109.6° |
| H24 | C26 | H25 | 90.0° | 109.5° |
| H24 | C26 | H26 | 90.0° | 109.5° |
| H25 | C26 | H26 | 90.0° | 109.4° |
| H37 | C27 | H38 | 90.0° | 109.5° |
| H37 | C27 | H39 | 90.0° | 109.4° |
| H38 | C27 | H39 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N6 | N7 | N5 | 171.8° | 179.7° |
| C14 | N6 | N7 | N8 | 174.7° | 180.0° |
| C14 | N6 | N5 | C13 | 174.6° | 179.7° |
| N6 | C14 | H14 | H16 | 120.0° | 120.0° |
| N6 | C14 | H14 | H15 | 120.0° | 120.0° |
| N6 | C14 | H16 | H15 | 120.0° | 120.0° |
| N7 | N6 | N5 | C13 | 2.8° | 0.0° |
| N6 | N7 | N8 | C13 | 1.7° | 0.4° |
| N7 | N6 | C14 | H14 | 0.0° | 90.0° |
| N7 | N6 | C14 | H16 | 120.0° | 150.1° |
| N7 | N6 | C14 | H15 | 120.0° | 30.0° |
| N5 | N6 | N7 | N8 | 2.9° | 0.3° |
| N6 | N5 | C13 | N8 | 1.5° | 0.3° |
| N6 | N5 | C13 | C12 | 178.9° | 180.0° |
| N5 | N6 | C14 | H14 | 171.2° | 89.7° |
| N5 | N6 | C14 | H16 | 51.1° | 30.3° |
| N5 | N6 | C14 | H15 | 68.8° | 150.3° |
| N7 | N8 | C13 | N5 | 0.1° | 0.4° |
| N7 | N8 | C13 | C12 | 179.4° | 179.9° |
| N5 | C13 | N8 | C12 | 179.5° | 179.7° |
| N5 | C13 | C12 | C15 | 4.7° | 180.0° |
| N5 | C13 | C12 | N4 | 175.4° | 0.3° |
| N8 | C13 | C12 | C15 | 174.8° | 0.4° |
| N8 | C13 | C12 | N4 | 5.1° | 179.3° |
| C13 | C12 | C15 | N4 | 179.9° | 179.7° |
| C13 | C12 | C15 | C16 | 179.5° | 180.0° |
| C13 | C12 | N4 | C11 | 179.6° | 180.0° |
| C13 | C12 | C15 | H17 | 0.5° | 0.0° |
| C12 | C15 | C16 | H17 | 180.0° | 179.9° |
| C15 | C12 | N4 | C11 | 0.3° | 0.3° |
| C12 | C15 | C16 | C10 | 0.0° | 0.0° |
| C12 | C15 | C16 | H18 | 180.0° | 180.0° |
| N4 | C12 | C15 | C16 | 0.4° | 0.3° |
| C12 | N4 | C11 | C10 | 0.2° | 0.0° |
| N4 | C12 | C15 | H17 | 179.6° | 179.7° |
| C12 | N4 | C11 | H13 | 179.8° | 179.9° |
| C15 | C16 | C10 | H18 | 180.0° | 180.0° |
| C15 | C16 | C10 | C11 | 0.5° | 0.3° |
| C15 | C16 | C10 | C9 | 179.3° | 180.0° |
| N4 | C11 | C10 | C16 | 0.6° | 0.3° |
| N4 | C11 | C10 | H13 | 180.0° | 179.9° |
| N4 | C11 | C10 | C9 | 179.2° | 180.0° |
| C16 | C10 | C11 | C9 | 179.8° | 179.7° |
| C16 | C10 | C9 | C17 | 133.9° | 129.7° |
| C16 | C10 | C9 | C8 | 46.1° | 50.3° |
| C10 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C10 | C11 | H13 | 179.4° | 179.8° |
| C11 | C10 | C9 | C17 | 46.3° | 50.0° |
| C11 | C10 | C9 | C8 | 133.7° | 130.0° |
| C11 | C10 | C16 | H18 | 179.5° | 179.7° |
| C10 | C9 | C17 | C8 | 180.0° | 179.9° |
| C10 | C9 | C17 | C18 | 180.0° | 179.7° |
| C10 | C9 | C8 | F1 | 1.5° | 0.0° |
| C10 | C9 | C8 | C7 | 179.3° | 179.9° |
| C10 | C9 | C17 | H19 | 0.0° | 0.2° |
| C9 | C10 | C11 | H13 | 0.8° | 0.1° |
| C9 | C10 | C16 | H18 | 0.6° | 0.0° |
| C9 | C17 | C18 | H19 | 180.0° | 179.4° |
| C17 | C9 | C8 | F1 | 178.5° | 180.0° |
| C17 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | C17 | C18 | C6 | 0.2° | 0.6° |
| C9 | C17 | C18 | H20 | 179.8° | 179.9° |
| C8 | C9 | C17 | C18 | 0.0° | 0.3° |
| C9 | C8 | F1 | C7 | 179.2° | 180.0° |
| C9 | C8 | C7 | C6 | 1.2° | 0.0° |
| C9 | C8 | C7 | H12 | 178.8° | 180.0° |
| C8 | C9 | C17 | H19 | 180.0° | 179.7° |
| C17 | C18 | C6 | H20 | 180.0° | 179.4° |
| C17 | C18 | C6 | C7 | 0.3° | 0.6° |
| C17 | C18 | C6 | N3 | 178.4° | 179.7° |
| N1 | C1 | C2 | H5 | 119.7° | 120.1° |
| N1 | C1 | C2 | H6 | 119.7° | 120.0° |
| N1 | C1 | C2 | O3 | 102.3° | 0.1° |
| N1 | C1 | C2 | N2 | 78.5° | 180.0° |
| N1 | C1 | H5 | H6 | 120.7° | 120.0° |
| C1 | N1 | C20 | C21 | 90.0° | 163.4° |
| C1 | N1 | C20 | C25 | 90.0° | 77.1° |
| C1 | N1 | C20 | C27 | 90.0° | 123.9° |
| C1 | N1 | C20 | H1 | 90.0° | 43.2° |
| C1 | N1 | C27 | H37 | 90.0° | 52.9° |
| C1 | N1 | C27 | H38 | 90.0° | 173.0° |
| C1 | N1 | C27 | H39 | 90.0° | 67.0° |
| F1 | C8 | C7 | C6 | 178.0° | 180.0° |
| F1 | C8 | C7 | H12 | 2.0° | 0.0° |
| C8 | C7 | C6 | C18 | 1.0° | 0.4° |
| C8 | C7 | C6 | H12 | 180.0° | 179.9° |
| C8 | C7 | C6 | N3 | 179.1° | 180.0° |
| C18 | C6 | C7 | N3 | 178.2° | 179.7° |
| C18 | C6 | N3 | C19 | 28.2° | 5.5° |
| C18 | C6 | N3 | C5 | 164.2° | 174.7° |
| C18 | C6 | C7 | H12 | 179.0° | 179.7° |
| C6 | C18 | C17 | H19 | 179.8° | 180.0° |
| C1 | C2 | O3 | N2 | 179.2° | 179.9° |
| C1 | C2 | N2 | C3 | 178.2° | 180.0° |
| C2 | C1 | H5 | H6 | 120.7° | 120.0° |
| C1 | C2 | N2 | H4 | 1.8° | 0.1° |
| C2 | C1 | N1 | C20 | 120.7° | 170.0° |
| C2 | C1 | N1 | C27 | 120.7° | 66.0° |
| C7 | C6 | N3 | C19 | 153.7° | 174.2° |
| C7 | C6 | N3 | C5 | 13.9° | 5.6° |
| C7 | C6 | C18 | H20 | 179.7° | 180.0° |
| C6 | N3 | C19 | C5 | 169.3° | 179.8° |
| C6 | N3 | C19 | O2 | 4.9° | 0.2° |
| C6 | N3 | C19 | O1 | 176.3° | 179.8° |
| C6 | N3 | C5 | C4 | 173.7° | 179.8° |
| C6 | N3 | C5 | H10 | 54.5° | 61.3° |
| C6 | N3 | C5 | H11 | 67.1° | 61.6° |
| N3 | C6 | C7 | H12 | 0.9° | 0.0° |
| N3 | C6 | C18 | H20 | 1.6° | 0.4° |
| O3 | C2 | N2 | C3 | 2.6° | 0.1° |
| O3 | C2 | C1 | H5 | 137.9° | 120.0° |
| O3 | C2 | C1 | H6 | 17.4° | 120.0° |
| O3 | C2 | N2 | H4 | 177.4° | 180.0° |
| C2 | N2 | C3 | H4 | 180.0° | 179.9° |
| C2 | N2 | C3 | C4 | 96.1° | 180.0° |
| N2 | C2 | C1 | H5 | 41.3° | 59.9° |
| N2 | C2 | C1 | H6 | 161.8° | 60.0° |
| C2 | N2 | C3 | H7 | 143.1° | 60.0° |
| C2 | N2 | C3 | H8 | 24.7° | 59.9° |
| N3 | C19 | O2 | O1 | 178.7° | 179.9° |
| C19 | N3 | C5 | C4 | 16.9° | 0.1° |
| N3 | C19 | O1 | C4 | 7.0° | 0.1° |
| C19 | N3 | C5 | H10 | 136.0° | 118.6° |
| C19 | N3 | C5 | H11 | 102.4° | 118.5° |
| C5 | N3 | C19 | O2 | 174.2° | 180.0° |
| C5 | N3 | C19 | O1 | 7.0° | 0.1° |
| N3 | C5 | C4 | H10 | 119.2° | 118.5° |
| N3 | C5 | C4 | H11 | 119.2° | 118.6° |
| N3 | C5 | C4 | C3 | 99.0° | 118.7° |
| N3 | C5 | C4 | O1 | 19.7° | 0.0° |
| N3 | C5 | C4 | H9 | 137.1° | 118.7° |
| N3 | C5 | H10 | H11 | 122.3° | 122.9° |
| O2 | C19 | O1 | C4 | 172.0° | 180.0° |
| N2 | C3 | C4 | C5 | 54.5° | 178.0° |
| N2 | C3 | C4 | H7 | 120.8° | 120.0° |
| N2 | C3 | C4 | H8 | 120.8° | 120.0° |
| N2 | C3 | C4 | O1 | 60.0° | 63.4° |
| N2 | C3 | C4 | H9 | 178.7° | 59.3° |
| N2 | C3 | H7 | H8 | 117.5° | 120.0° |
| C19 | O1 | C4 | C5 | 17.0° | 0.0° |
| C19 | O1 | C4 | C3 | 106.6° | 118.7° |
| C19 | O1 | C4 | H9 | 133.3° | 118.6° |
| C5 | C4 | C3 | O1 | 114.5° | 114.7° |
| C5 | C4 | C3 | H9 | 124.2° | 122.6° |
| C5 | C4 | O1 | H9 | 116.3° | 118.6° |
| C4 | C5 | H10 | H11 | 122.3° | 122.8° |
| C5 | C4 | C3 | H7 | 175.3° | 58.0° |
| C5 | C4 | C3 | H8 | 66.3° | 61.9° |
| C3 | C4 | O1 | H9 | 120.1° | 122.7° |
| C3 | C4 | C5 | H10 | 20.2° | 0.2° |
| C3 | C4 | C5 | H11 | 141.8° | 122.7° |
| C4 | C3 | N2 | H4 | 83.9° | 0.1° |
| C4 | C3 | H7 | H8 | 117.5° | 120.0° |
| O1 | C4 | C5 | H10 | 138.8° | 118.5° |
| O1 | C4 | C5 | H11 | 99.6° | 118.6° |
| O1 | C4 | C3 | H7 | 60.8° | 56.6° |
| O1 | C4 | C3 | H8 | 179.2° | 176.6° |
| H9 | C4 | C5 | H10 | 103.7° | 122.8° |
| H9 | C4 | C5 | H11 | 17.9° | 0.1° |
| H9 | C4 | C3 | H7 | 60.5° | 179.3° |
| H9 | C4 | C3 | H8 | 57.9° | 60.7° |
| H17 | C15 | C16 | H18 | 0.0° | 0.1° |
| H19 | C17 | C18 | H20 | 0.2° | 0.6° |
| H5 | C1 | N1 | C20 | 119.6° | 70.0° |
| H5 | C1 | N1 | C27 | 119.6° | 54.0° |
| H6 | C1 | N1 | C20 | 0.9° | 50.0° |
| H6 | C1 | N1 | C27 | 0.9° | 174.0° |
| H4 | N2 | C3 | H7 | 36.9° | 120.1° |
| H4 | N2 | C3 | H8 | 155.3° | 120.0° |
| H14 | C14 | H16 | H15 | 120.0° | 119.9° |
| C20 | C21 | C22 | H2 | 90.0° | 119.9° |
| C20 | C21 | C22 | H3 | 90.0° | 119.9° |
| C20 | C21 | C22 | O4 | 90.0° | 57.6° |
| C21 | C20 | C25 | C24 | 90.0° | 57.0° |
| C21 | C20 | C25 | N1 | 90.0° | 119.8° |
| C21 | C20 | C25 | H1 | 90.0° | 119.9° |
| C21 | C20 | N1 | H1 | 90.0° | 120.1° |
| C20 | C21 | C22 | C26 | 90.0° | 177.6° |
| C21 | C20 | C25 | O6 | 90.0° | 176.9° |
| C21 | C20 | N1 | C27 | 90.0° | 39.4° |
| C20 | C21 | H2 | H3 | 90.0° | 120.2° |
| C20 | C21 | C22 | H21 | 90.0° | 62.4° |
| C21 | C20 | C25 | H23 | 90.0° | 62.9° |
| C21 | C22 | O4 | C26 | 90.0° | 120.0° |
| C21 | C22 | O4 | H21 | 90.0° | 120.0° |
| C21 | C22 | O4 | C24 | 90.0° | 61.2° |
| C22 | C21 | C20 | C25 | 90.0° | 57.0° |
| C22 | C21 | C20 | N1 | 90.0° | 62.9° |
| C21 | C22 | C26 | H21 | 90.0° | 120.1° |
| C22 | C21 | C20 | H1 | 90.0° | 176.9° |
| C22 | C21 | H2 | H3 | 90.0° | 120.2° |
| C21 | C22 | C26 | H24 | 90.0° | 60.0° |
| C21 | C22 | C26 | H25 | 90.0° | 180.0° |
| C21 | C22 | C26 | H26 | 90.0° | 60.0° |
| C22 | O4 | C24 | C25 | 90.0° | 61.2° |
| O4 | C22 | C26 | H21 | 90.0° | 120.0° |
| C22 | O4 | C24 | O5 | 90.0° | 178.9° |
| O4 | C22 | C21 | H2 | 90.0° | 62.3° |
| O4 | C22 | C21 | H3 | 90.0° | 177.5° |
| C22 | O4 | C24 | H22 | 90.0° | 58.8° |
| O4 | C22 | C26 | H24 | 90.0° | 179.9° |
| O4 | C22 | C26 | H25 | 90.0° | 60.0° |
| O4 | C22 | C26 | H26 | 90.0° | 59.9° |
| O4 | C24 | C25 | O5 | 90.0° | 119.9° |
| O4 | C24 | C25 | H22 | 90.0° | 120.0° |
| O4 | C24 | C25 | C20 | 90.0° | 57.6° |
| C24 | O4 | C22 | C26 | 90.0° | 178.8° |
| O4 | C24 | O5 | H22 | 90.0° | 120.0° |
| O4 | C24 | C25 | O6 | 90.0° | 177.5° |
| O4 | C24 | O5 | C23 | 90.0° | 70.1° |
| C24 | O4 | C22 | H21 | 90.0° | 58.8° |
| O4 | C24 | C25 | H23 | 90.0° | 62.3° |
| C24 | C25 | C20 | O6 | 90.0° | 119.9° |
| C24 | C25 | C20 | H23 | 90.0° | 119.9° |
| C24 | C25 | C20 | N1 | 90.0° | 62.8° |
| C25 | C24 | O5 | H22 | 90.0° | 120.1° |
| C24 | C25 | O6 | H23 | 90.0° | 120.1° |
| C25 | C24 | O5 | C23 | 90.0° | 170.0° |
| C24 | C25 | O6 | C34 | 90.0° | 90.0° |
| C24 | C25 | C20 | H1 | 90.0° | 176.9° |
| C25 | C20 | N1 | H1 | 90.0° | 120.3° |
| C20 | C25 | C24 | O5 | 90.0° | 177.6° |
| C20 | C25 | O6 | H23 | 90.0° | 120.2° |
| C20 | C25 | O6 | C34 | 90.0° | 150.3° |
| C25 | C20 | N1 | C27 | 90.0° | 159.0° |
| C25 | C20 | C21 | H2 | 90.0° | 62.9° |
| C25 | C20 | C21 | H3 | 90.0° | 176.9° |
| C20 | C25 | C24 | H22 | 90.0° | 62.4° |
| N1 | C20 | C25 | O6 | 90.0° | 57.0° |
| N1 | C20 | C21 | H2 | 90.0° | 177.2° |
| N1 | C20 | C21 | H3 | 90.0° | 57.0° |
| N1 | C20 | C25 | H23 | 90.0° | 177.3° |
| C20 | N1 | C27 | H37 | 90.0° | 176.9° |
| C20 | N1 | C27 | H38 | 90.0° | 63.0° |
| C20 | N1 | C27 | H39 | 90.0° | 56.9° |
| C26 | C22 | C21 | H2 | 90.0° | 57.7° |
| C26 | C22 | C21 | H3 | 90.0° | 62.5° |
| C22 | C26 | H24 | H25 | 90.0° | 120.0° |
| C22 | C26 | H24 | H26 | 90.0° | 120.0° |
| C22 | C26 | H25 | H26 | 90.0° | 120.0° |
| O5 | C24 | C25 | O6 | 90.0° | 62.5° |
| C24 | O5 | C23 | O7 | 90.0° | 0.0° |
| C24 | O5 | C23 | C28 | 90.0° | 180.0° |
| O5 | C24 | C25 | H23 | 90.0° | 57.7° |
| C25 | O6 | C34 | O8 | 90.0° | 0.1° |
| C25 | O6 | C34 | C36 | 90.0° | 180.0° |
| O6 | C25 | C20 | H1 | 90.0° | 63.2° |
| O6 | C25 | C24 | H22 | 90.0° | 57.5° |
| O5 | C23 | O7 | C28 | 90.0° | 180.0° |
| O5 | C23 | C28 | C29 | 90.0° | 180.0° |
| O5 | C23 | C28 | C33 | 90.0° | 0.3° |
| C23 | O5 | C24 | H22 | 90.0° | 50.0° |
| O7 | C23 | C28 | C29 | 90.0° | 0.0° |
| O7 | C23 | C28 | C33 | 90.0° | 179.7° |
| C23 | C28 | C29 | C33 | 90.0° | 179.7° |
| C23 | C28 | C29 | C30 | 90.0° | 179.9° |
| C23 | C28 | C33 | C32 | 90.0° | 179.8° |
| C23 | C28 | C29 | H27 | 90.0° | 0.0° |
| C23 | C28 | C33 | H31 | 90.0° | 0.3° |
| C28 | C29 | C30 | H27 | 90.0° | 179.9° |
| C28 | C29 | C30 | C31 | 90.0° | 0.1° |
| C29 | C28 | C33 | C32 | 90.0° | 0.5° |
| C28 | C29 | C30 | H28 | 90.0° | 180.0° |
| C29 | C28 | C33 | H31 | 90.0° | 180.0° |
| C29 | C30 | C31 | H28 | 90.0° | 179.9° |
| C29 | C30 | C31 | C32 | 90.0° | 0.1° |
| C30 | C29 | C28 | C33 | 90.0° | 0.2° |
| C29 | C30 | C31 | H29 | 90.0° | 180.0° |
| C30 | C31 | C32 | H29 | 90.0° | 179.9° |
| C30 | C31 | C32 | C33 | 90.0° | 0.2° |
| C31 | C30 | C29 | H27 | 90.0° | 179.9° |
| C30 | C31 | C32 | H30 | 90.0° | 180.0° |
| C31 | C32 | C33 | H30 | 90.0° | 179.8° |
| C31 | C32 | C33 | C28 | 90.0° | 0.5° |
| C32 | C31 | C30 | H28 | 90.0° | 180.0° |
| C31 | C32 | C33 | H31 | 90.0° | 180.0° |
| C32 | C33 | C28 | H31 | 90.0° | 179.5° |
| C33 | C32 | C31 | H29 | 90.0° | 179.7° |
| C33 | C28 | C29 | H27 | 90.0° | 179.7° |
| C28 | C33 | C32 | H30 | 90.0° | 179.7° |
| O6 | C34 | O8 | C36 | 90.0° | 179.9° |
| O6 | C34 | C36 | C37 | 90.0° | 180.0° |
| O6 | C34 | C36 | C41 | 90.0° | 0.2° |
| C34 | O6 | C25 | H23 | 90.0° | 30.1° |
| O8 | C34 | C36 | C37 | 90.0° | 0.1° |
| O8 | C34 | C36 | C41 | 90.0° | 179.7° |
| C34 | C36 | C37 | C41 | 90.0° | 179.8° |
| C34 | C36 | C37 | C38 | 90.0° | 180.0° |
| C34 | C36 | C41 | C40 | 90.0° | 179.7° |
| C34 | C36 | C37 | H32 | 90.0° | 0.1° |
| C34 | C36 | C41 | H36 | 90.0° | 0.3° |
| C36 | C37 | C38 | H32 | 90.0° | 179.9° |
| C36 | C37 | C38 | C39 | 90.0° | 0.1° |
| C37 | C36 | C41 | C40 | 90.0° | 0.5° |
| C36 | C37 | C38 | H33 | 90.0° | 180.0° |
| C37 | C36 | C41 | H36 | 90.0° | 179.9° |
| C37 | C38 | C39 | H33 | 90.0° | 179.9° |
| C37 | C38 | C39 | C40 | 90.0° | 0.0° |
| C38 | C37 | C36 | C41 | 90.0° | 0.2° |
| C37 | C38 | C39 | H34 | 90.0° | 179.9° |
| C38 | C39 | C40 | H34 | 90.0° | 180.0° |
| C38 | C39 | C40 | C41 | 90.0° | 0.3° |
| C39 | C38 | C37 | H32 | 90.0° | 180.0° |
| C38 | C39 | C40 | H35 | 90.0° | 180.0° |
| C39 | C40 | C41 | H35 | 90.0° | 179.7° |
| C39 | C40 | C41 | C36 | 90.0° | 0.6° |
| C40 | C39 | C38 | H33 | 90.0° | 180.0° |
| C39 | C40 | C41 | H36 | 90.0° | 180.0° |
| C40 | C41 | C36 | H36 | 90.0° | 179.4° |
| C41 | C40 | C39 | H34 | 90.0° | 179.7° |
| C41 | C36 | C37 | H32 | 90.0° | 179.7° |
| C36 | C41 | C40 | H35 | 90.0° | 179.7° |
| C27 | N1 | C20 | H1 | 90.0° | 80.7° |
| N1 | C27 | H37 | H38 | 90.0° | 120.1° |
| N1 | C27 | H37 | H39 | 90.0° | 120.0° |
| N1 | C27 | H38 | H39 | 90.0° | 120.0° |
| H1 | C20 | C21 | H2 | 90.0° | 57.1° |
| H1 | C20 | C21 | H3 | 90.0° | 63.1° |
| H1 | C20 | C25 | H23 | 90.0° | 57.0° |
| H2 | C21 | C22 | H21 | 90.0° | 177.8° |
| H3 | C21 | C22 | H21 | 90.0° | 57.6° |
| H21 | C22 | C26 | H24 | 90.0° | 60.1° |
| H21 | C22 | C26 | H25 | 90.0° | 59.9° |
| H21 | C22 | C26 | H26 | 90.0° | 179.9° |
| H22 | C24 | C25 | H23 | 90.0° | 177.7° |
| H24 | C26 | H25 | H26 | 90.0° | 120.0° |
| H27 | C29 | C30 | H28 | 90.0° | 0.1° |
| H28 | C30 | C31 | H29 | 90.0° | 0.1° |
| H29 | C31 | C32 | H30 | 90.0° | 0.1° |
| H30 | C32 | C33 | H31 | 90.0° | 0.3° |
| H32 | C37 | C38 | H33 | 90.0° | 0.1° |
| H33 | C38 | C39 | H34 | 90.0° | 0.0° |
| H34 | C39 | C40 | H35 | 90.0° | 0.0° |
| H35 | C40 | C41 | H36 | 90.0° | 0.3° |
| H37 | C27 | H38 | H39 | 90.0° | 119.9° |
