4AI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C13 | doub | 1.30Å | 1.33Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.32Å | |
| C13 | N3 | sing | 1.37Å | 1.33Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| O2 | C14 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C17 | C22 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | N5 | sing | 1.47Å | 1.45Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | N5 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.33Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C15 | N6 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C23 | N6 | sing | 1.47Å | 1.47Å | |
| N6 | C24 | sing | 1.35Å | 1.35Å | |
| C7 | C4 | sing | 1.53Å | 1.52Å | |
| C24 | O3 | doub | 1.21Å | 1.22Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C31 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.47Å | 1.49Å | |
| C28 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | O4 | doub | 1.21Å | 1.21Å | |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | H28 | sing | 1.08Å | 1.08Å | |
| C32 | H29 | sing | 1.08Å | 1.08Å | |
| C33 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H33 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C6 | H35 | sing | 1.09Å | 1.10Å | |
| C7 | H36 | sing | 1.09Å | 1.10Å | |
| C7 | H37 | sing | 1.09Å | 1.10Å | |
| C9 | H38 | sing | 1.09Å | 1.10Å | |
| N1 | H39 | sing | 0.97Å | 1.00Å | |
| N2 | H40 | sing | 0.97Å | 1.00Å | |
| N3 | H41 | sing | 0.97Å | 1.00Å | |
| N3 | H42 | sing | 0.97Å | 1.00Å | |
| N4 | H43 | sing | 0.97Å | 1.00Å | |
| N5 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C13 | N2 | 121.5° | 120.0° |
| N4 | C13 | N3 | 117.6° | 120.0° |
| C13 | N4 | H43 | 112.0° | 120.0° |
| C11 | C12 | N2 | 110.4° | 109.5° |
| C12 | C11 | C10 | 110.7° | 109.5° |
| C12 | C11 | H5 | 109.2° | 109.4° |
| C12 | C11 | H6 | 109.2° | 109.5° |
| C11 | C12 | H7 | 109.3° | 109.5° |
| C11 | C12 | H8 | 109.2° | 109.5° |
| C12 | N2 | C13 | 121.1° | 120.0° |
| N2 | C12 | H7 | 109.2° | 109.4° |
| N2 | C12 | H8 | 109.2° | 109.5° |
| C12 | N2 | H40 | 119.5° | 120.0° |
| C11 | C10 | C9 | 114.4° | 109.5° |
| C11 | C10 | H3 | 108.2° | 109.5° |
| C11 | C10 | H4 | 108.2° | 109.4° |
| C10 | C11 | H5 | 109.1° | 109.5° |
| C10 | C11 | H6 | 109.1° | 109.5° |
| C18 | C19 | C20 | 119.8° | 119.8° |
| C19 | C18 | C17 | 120.4° | 120.6° |
| C19 | C18 | H12 | 119.8° | 119.7° |
| C18 | C19 | H13 | 120.1° | 120.1° |
| C19 | C20 | C21 | 120.2° | 119.7° |
| C20 | C19 | H13 | 120.1° | 120.1° |
| C19 | C20 | H16 | 119.9° | 120.2° |
| N2 | C13 | N3 | 121.0° | 120.0° |
| C13 | N2 | H40 | 119.5° | 120.0° |
| C13 | N3 | H41 | 120.0° | 120.0° |
| C13 | N3 | H42 | 120.0° | 120.0° |
| C18 | C17 | C16 | 122.2° | 117.6° |
| C18 | C17 | C22 | 119.7° | 119.5° |
| C17 | C18 | H12 | 119.8° | 119.7° |
| C20 | C21 | C22 | 120.4° | 120.3° |
| C21 | C20 | H16 | 119.9° | 120.1° |
| C20 | C21 | H17 | 119.8° | 119.7° |
| C10 | C9 | C8 | 110.6° | 109.5° |
| C10 | C9 | N5 | 111.0° | 109.4° |
| C9 | C10 | H3 | 108.3° | 109.5° |
| C9 | C10 | H4 | 108.2° | 109.4° |
| C10 | C9 | H38 | 107.9° | 109.5° |
| O2 | C14 | N5 | 121.1° | 120.0° |
| O2 | C14 | C15 | 121.5° | 120.1° |
| C16 | C17 | C22 | 118.0° | 122.9° |
| C17 | C16 | C15 | 110.2° | 110.8° |
| C17 | C16 | H10 | 109.3° | 109.2° |
| C17 | C16 | H11 | 109.3° | 109.1° |
| C17 | C22 | C21 | 119.4° | 120.1° |
| C17 | C22 | C23 | 119.6° | 122.5° |
| C8 | C9 | N5 | 110.4° | 109.5° |
| C9 | C8 | O1 | 120.5° | 120.0° |
| C9 | C8 | N1 | 116.6° | 120.0° |
| C8 | C9 | H38 | 107.9° | 109.5° |
| C9 | N5 | C14 | 121.7° | 120.0° |
| N5 | C9 | H38 | 108.9° | 109.5° |
| C9 | N5 | H44 | 119.1° | 119.9° |
| O1 | C8 | N1 | 122.9° | 120.0° |
| C16 | C15 | C14 | 109.0° | 109.8° |
| C16 | C15 | N6 | 110.8° | 107.9° |
| C16 | C15 | H9 | 108.1° | 109.8° |
| C15 | C16 | H10 | 109.3° | 109.2° |
| C15 | C16 | H11 | 109.3° | 109.2° |
| N5 | C14 | C15 | 117.4° | 120.0° |
| C14 | N5 | H44 | 119.1° | 120.0° |
| C14 | C15 | N6 | 111.8° | 109.8° |
| C14 | C15 | H9 | 108.1° | 109.7° |
| C21 | C22 | C23 | 121.0° | 117.4° |
| C22 | C21 | H17 | 119.8° | 120.1° |
| C8 | N1 | C7 | 122.0° | 120.0° |
| C8 | N1 | H39 | 119.0° | 120.0° |
| C22 | C23 | N6 | 113.6° | 109.7° |
| C22 | C23 | H18 | 108.5° | 109.4° |
| C22 | C23 | H19 | 108.4° | 109.4° |
| C15 | N6 | C23 | 120.6° | 117.3° |
| C15 | N6 | C24 | 117.0° | 121.3° |
| N6 | C15 | H9 | 108.9° | 109.7° |
| N1 | C7 | C4 | 112.0° | 109.5° |
| N1 | C7 | H36 | 108.9° | 109.5° |
| N1 | C7 | H37 | 108.8° | 109.4° |
| C7 | N1 | H39 | 119.0° | 120.0° |
| C23 | N6 | C24 | 122.4° | 121.3° |
| N6 | C23 | H18 | 108.4° | 109.4° |
| N6 | C23 | H19 | 108.4° | 109.5° |
| N6 | C24 | O3 | 121.1° | 120.0° |
| N6 | C24 | C25 | 118.4° | 120.0° |
| C7 | C4 | C5 | 111.3° | 109.5° |
| C7 | C4 | C3 | 111.6° | 109.5° |
| C7 | C4 | H31 | 107.9° | 109.5° |
| C4 | C7 | H36 | 108.8° | 109.5° |
| C4 | C7 | H37 | 108.9° | 109.5° |
| O3 | C24 | C25 | 120.5° | 120.0° |
| C24 | C25 | C26 | 111.6° | 109.5° |
| C24 | C25 | H20 | 108.9° | 109.5° |
| C24 | C25 | H21 | 108.9° | 109.5° |
| C5 | C4 | C3 | 110.0° | 109.4° |
| C4 | C5 | C6 | 111.7° | 109.5° |
| C5 | C4 | H31 | 107.9° | 109.5° |
| C4 | C5 | H32 | 108.9° | 109.5° |
| C4 | C5 | H33 | 108.9° | 109.4° |
| C4 | C3 | C2 | 111.6° | 109.5° |
| C4 | C3 | H25 | 108.9° | 109.5° |
| C4 | C3 | H26 | 108.9° | 109.5° |
| C3 | C4 | H31 | 108.0° | 109.5° |
| C5 | C6 | C1 | 111.2° | 109.4° |
| C6 | C5 | H32 | 108.9° | 109.5° |
| C6 | C5 | H33 | 108.9° | 109.5° |
| C5 | C6 | H34 | 109.1° | 109.5° |
| C5 | C6 | H35 | 109.0° | 109.5° |
| C33 | C32 | C31 | 120.2° | 120.2° |
| C32 | C33 | C28 | 120.3° | 119.8° |
| C33 | C32 | H29 | 119.9° | 119.9° |
| C32 | C33 | H30 | 119.8° | 120.1° |
| C32 | C31 | C30 | 120.1° | 120.4° |
| C32 | C31 | H28 | 120.0° | 119.8° |
| C31 | C32 | H29 | 119.9° | 119.9° |
| C33 | C28 | C27 | 120.4° | 120.2° |
| C33 | C28 | C29 | 119.0° | 119.7° |
| C28 | C33 | H30 | 119.8° | 120.1° |
| C25 | C26 | C27 | 111.8° | 109.5° |
| C26 | C25 | H20 | 108.9° | 109.4° |
| C26 | C25 | H21 | 108.9° | 109.4° |
| C25 | C26 | H22 | 108.9° | 109.5° |
| C25 | C26 | H23 | 108.9° | 109.5° |
| C26 | C27 | C28 | 118.8° | 120.0° |
| C26 | C27 | O4 | 120.6° | 120.0° |
| C27 | C26 | H22 | 108.9° | 109.5° |
| C27 | C26 | H23 | 108.9° | 109.5° |
| C6 | C1 | C2 | 110.8° | 109.5° |
| C6 | C1 | H1 | 109.1° | 109.4° |
| C6 | C1 | H2 | 109.1° | 109.5° |
| C1 | C6 | H34 | 109.0° | 109.5° |
| C1 | C6 | H35 | 109.1° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.4° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H14 | 109.1° | 109.5° |
| C1 | C2 | H15 | 109.1° | 109.5° |
| C31 | C30 | C29 | 120.1° | 120.1° |
| C31 | C30 | H27 | 119.9° | 120.0° |
| C30 | C31 | H28 | 119.9° | 119.8° |
| C3 | C2 | H14 | 109.1° | 109.5° |
| C3 | C2 | H15 | 109.1° | 109.5° |
| C2 | C3 | H25 | 108.9° | 109.5° |
| C2 | C3 | H26 | 109.0° | 109.5° |
| C27 | C28 | C29 | 120.6° | 120.1° |
| C28 | C27 | O4 | 120.6° | 120.0° |
| C28 | C29 | C30 | 120.3° | 119.8° |
| C28 | C29 | H24 | 119.9° | 120.1° |
| C30 | C29 | H24 | 119.8° | 120.1° |
| C29 | C30 | H27 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.3° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| H20 | C25 | H21 | 109.5° | 109.4° |
| H22 | C26 | H23 | 109.5° | 109.5° |
| H25 | C3 | H26 | 109.5° | 109.4° |
| H32 | C5 | H33 | 109.5° | 109.5° |
| H34 | C6 | H35 | 109.5° | 109.5° |
| H36 | C7 | H37 | 109.5° | 109.5° |
| H41 | N3 | H42 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C13 | N2 | C12 | 41.8° | 0.0° |
| N4 | C13 | N2 | N3 | 179.6° | 180.0° |
| N4 | C13 | N2 | H40 | 138.2° | 180.0° |
| N4 | C13 | N3 | H41 | 179.7° | 180.0° |
| N4 | C13 | N3 | H42 | 0.3° | 0.0° |
| C11 | C12 | N2 | H7 | 120.2° | 120.0° |
| C11 | C12 | N2 | H8 | 120.1° | 120.1° |
| C12 | C11 | C10 | H5 | 120.2° | 120.0° |
| C12 | C11 | C10 | H6 | 120.2° | 120.0° |
| C11 | C12 | N2 | C13 | 171.4° | 180.0° |
| C12 | C11 | C10 | C9 | 169.3° | 179.9° |
| C12 | C11 | C10 | H3 | 70.0° | 60.0° |
| C12 | C11 | C10 | H4 | 48.6° | 60.0° |
| C12 | C11 | H5 | H6 | 119.5° | 120.0° |
| C11 | C12 | H7 | H8 | 119.6° | 120.0° |
| C11 | C12 | N2 | H40 | 8.6° | 0.0° |
| N2 | C12 | C11 | C10 | 23.4° | 180.0° |
| C12 | N2 | C13 | H40 | 180.0° | 180.0° |
| C12 | N2 | C13 | N3 | 138.6° | 180.0° |
| N2 | C12 | C11 | H5 | 96.8° | 60.0° |
| N2 | C12 | C11 | H6 | 143.5° | 60.0° |
| N2 | C12 | H7 | H8 | 119.6° | 120.0° |
| C11 | C10 | C9 | H3 | 120.7° | 120.1° |
| C11 | C10 | C9 | H4 | 120.7° | 119.9° |
| C11 | C10 | C9 | C8 | 156.0° | 175.0° |
| C11 | C10 | C9 | N5 | 81.1° | 65.0° |
| C11 | C10 | H3 | H4 | 117.8° | 120.0° |
| C10 | C11 | H5 | H6 | 119.4° | 120.1° |
| C10 | C11 | C12 | H7 | 96.8° | 60.0° |
| C10 | C11 | C12 | H8 | 143.5° | 60.0° |
| C11 | C10 | C9 | H38 | 38.1° | 55.0° |
| C18 | C19 | C20 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | C16 | 179.8° | 179.4° |
| C19 | C18 | C17 | C22 | 1.0° | 0.3° |
| C18 | C19 | C20 | H16 | 179.9° | 179.8° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C20 | C19 | C18 | H12 | 179.6° | 179.9° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C13 | N2 | C12 | H7 | 51.3° | 60.0° |
| C13 | N2 | C12 | H8 | 68.4° | 59.9° |
| N2 | C13 | N3 | H41 | 0.0° | 0.0° |
| N2 | C13 | N3 | H42 | 180.0° | 180.0° |
| N2 | C13 | N4 | H43 | 179.7° | 180.0° |
| N3 | C13 | N2 | H40 | 41.4° | 0.0° |
| C13 | N3 | H41 | H42 | 180.0° | 180.0° |
| N3 | C13 | N4 | H43 | 0.0° | 0.0° |
| C18 | C17 | C16 | C22 | 178.8° | 179.7° |
| C18 | C17 | C16 | C15 | 136.6° | 159.9° |
| C18 | C17 | C22 | C21 | 1.1° | 0.3° |
| C18 | C17 | C22 | C23 | 179.9° | 178.7° |
| C18 | C17 | C16 | H10 | 103.3° | 39.6° |
| C18 | C17 | C16 | H11 | 16.5° | 79.8° |
| C17 | C18 | C19 | H13 | 179.6° | 180.0° |
| C20 | C21 | C22 | C17 | 0.6° | 0.1° |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 179.4° | 179.0° |
| C21 | C20 | C19 | H13 | 179.9° | 179.8° |
| C10 | C9 | C8 | N5 | 123.3° | 119.9° |
| C10 | C9 | C8 | H38 | 117.8° | 120.0° |
| C10 | C9 | N5 | H38 | 118.7° | 120.0° |
| C10 | C9 | C8 | O1 | 45.1° | 119.9° |
| C10 | C9 | N5 | C14 | 91.0° | 85.0° |
| C10 | C9 | C8 | N1 | 134.3° | 60.0° |
| C9 | C10 | H3 | H4 | 117.8° | 120.0° |
| C9 | C10 | C11 | H5 | 49.1° | 60.0° |
| C9 | C10 | C11 | H6 | 70.5° | 60.1° |
| C10 | C9 | N5 | H44 | 89.0° | 95.0° |
| O2 | C14 | N5 | C9 | 13.2° | 0.0° |
| O2 | C14 | C15 | C16 | 47.0° | 136.9° |
| O2 | C14 | N5 | C15 | 179.9° | 180.0° |
| O2 | C14 | C15 | N6 | 169.9° | 104.6° |
| O2 | C14 | C15 | H9 | 70.3° | 16.1° |
| O2 | C14 | N5 | H44 | 166.8° | 180.0° |
| C17 | C16 | C15 | H10 | 120.1° | 120.3° |
| C17 | C16 | C15 | H11 | 120.1° | 120.3° |
| C17 | C16 | C15 | C14 | 69.0° | 167.1° |
| C16 | C17 | C22 | C21 | 180.0° | 179.4° |
| C16 | C17 | C22 | C23 | 1.2° | 1.6° |
| C17 | C16 | C15 | N6 | 54.5° | 47.5° |
| C17 | C16 | C15 | H9 | 173.8° | 72.1° |
| C17 | C16 | H10 | H11 | 119.7° | 119.3° |
| C16 | C17 | C18 | H12 | 0.2° | 0.4° |
| C22 | C17 | C16 | C15 | 42.2° | 20.3° |
| C17 | C22 | C21 | C23 | 178.8° | 179.1° |
| C17 | C22 | C23 | N6 | 31.2° | 11.4° |
| C22 | C17 | C16 | H10 | 77.9° | 140.7° |
| C22 | C17 | C16 | H11 | 162.4° | 99.9° |
| C22 | C17 | C18 | H12 | 179.0° | 179.8° |
| C17 | C22 | C21 | H17 | 179.4° | 179.7° |
| C17 | C22 | C23 | H18 | 151.8° | 108.6° |
| C17 | C22 | C23 | H19 | 89.4° | 131.5° |
| C8 | C9 | N5 | H38 | 118.3° | 120.0° |
| C9 | C8 | O1 | N1 | 179.3° | 179.9° |
| C8 | C9 | N5 | C14 | 146.0° | 155.0° |
| C9 | C8 | N1 | C7 | 165.2° | 180.0° |
| C8 | C9 | C10 | H3 | 35.2° | 64.9° |
| C8 | C9 | C10 | H4 | 83.3° | 55.1° |
| C9 | C8 | N1 | H39 | 14.8° | 0.0° |
| C8 | C9 | N5 | H44 | 34.0° | 25.0° |
| N5 | C9 | C8 | O1 | 168.3° | 0.0° |
| C9 | N5 | C14 | H44 | 180.0° | 180.0° |
| C9 | N5 | C14 | C15 | 166.6° | 180.0° |
| N5 | C9 | C8 | N1 | 11.0° | 180.0° |
| N5 | C9 | C10 | H3 | 158.1° | 55.1° |
| N5 | C9 | C10 | H4 | 39.6° | 175.0° |
| O1 | C8 | N1 | C7 | 14.1° | 0.1° |
| O1 | C8 | C9 | H38 | 72.8° | 120.1° |
| O1 | C8 | N1 | H39 | 165.8° | 180.0° |
| C16 | C15 | C14 | N5 | 132.8° | 43.1° |
| C16 | C15 | C14 | N6 | 122.8° | 118.5° |
| C16 | C15 | C14 | H9 | 117.3° | 120.8° |
| C16 | C15 | N6 | H9 | 118.8° | 119.7° |
| C16 | C15 | N6 | C23 | 26.0° | 63.9° |
| C16 | C15 | N6 | C24 | 153.7° | 115.8° |
| C15 | C16 | H10 | H11 | 119.6° | 119.3° |
| N5 | C14 | C15 | N6 | 10.0° | 75.4° |
| N5 | C14 | C15 | H9 | 109.9° | 163.9° |
| C14 | N5 | C9 | H38 | 27.7° | 35.0° |
| C14 | C15 | N6 | H9 | 119.4° | 120.7° |
| C14 | C15 | N6 | C23 | 95.8° | 176.4° |
| C14 | C15 | N6 | C24 | 84.5° | 3.9° |
| C14 | C15 | C16 | H10 | 170.9° | 72.5° |
| C14 | C15 | C16 | H11 | 51.2° | 46.9° |
| C15 | C14 | N5 | H44 | 13.3° | 0.0° |
| C21 | C22 | C23 | N6 | 150.0° | 169.5° |
| C22 | C21 | C20 | H16 | 180.0° | 179.9° |
| C21 | C22 | C23 | H18 | 29.4° | 70.5° |
| C21 | C22 | C23 | H19 | 89.4° | 49.4° |
| C8 | N1 | C7 | H39 | 180.0° | 179.9° |
| C8 | N1 | C7 | C4 | 124.2° | 180.0° |
| C8 | N1 | C7 | H36 | 3.8° | 59.9° |
| C8 | N1 | C7 | H37 | 115.4° | 60.1° |
| N1 | C8 | C9 | H38 | 107.9° | 60.0° |
| C22 | C23 | N6 | C15 | 15.9° | 44.1° |
| C22 | C23 | N6 | H18 | 120.6° | 120.0° |
| C22 | C23 | N6 | H19 | 120.6° | 120.1° |
| C22 | C23 | N6 | C24 | 164.4° | 135.6° |
| C23 | C22 | C21 | H17 | 0.6° | 1.2° |
| C22 | C23 | H18 | H19 | 118.1° | 119.8° |
| C15 | N6 | C23 | C24 | 179.7° | 179.7° |
| C15 | N6 | C24 | O3 | 12.1° | 4.5° |
| C15 | N6 | C24 | C25 | 166.9° | 175.4° |
| N6 | C15 | C16 | H10 | 65.6° | 167.8° |
| N6 | C15 | C16 | H11 | 174.6° | 72.8° |
| C15 | N6 | C23 | H18 | 136.6° | 76.0° |
| C15 | N6 | C23 | H19 | 104.7° | 164.1° |
| N1 | C7 | C4 | H36 | 120.4° | 120.0° |
| N1 | C7 | C4 | H37 | 120.4° | 119.9° |
| N1 | C7 | C4 | C5 | 34.0° | 175.0° |
| N1 | C7 | C4 | C3 | 157.3° | 65.0° |
| N1 | C7 | C4 | H31 | 84.3° | 55.0° |
| N1 | C7 | H36 | H37 | 118.8° | 119.9° |
| C23 | N6 | C24 | O3 | 167.6° | 175.1° |
| C23 | N6 | C24 | C25 | 13.4° | 4.9° |
| C23 | N6 | C15 | H9 | 144.8° | 55.8° |
| N6 | C23 | H18 | H19 | 118.1° | 119.9° |
| N6 | C24 | O3 | C25 | 179.0° | 180.0° |
| N6 | C24 | C25 | C26 | 91.4° | 180.0° |
| C24 | N6 | C15 | H9 | 34.9° | 124.6° |
| C24 | N6 | C23 | H18 | 43.7° | 104.4° |
| C24 | N6 | C23 | H19 | 75.0° | 15.5° |
| N6 | C24 | C25 | H20 | 28.9° | 60.0° |
| N6 | C24 | C25 | H21 | 148.2° | 60.0° |
| C7 | C4 | C5 | C3 | 124.2° | 120.0° |
| C7 | C4 | C5 | H31 | 118.2° | 120.0° |
| C7 | C4 | C3 | H31 | 118.4° | 120.0° |
| C7 | C4 | C5 | C6 | 159.9° | 180.0° |
| C7 | C4 | C3 | C2 | 170.6° | 180.0° |
| C7 | C4 | C3 | H25 | 50.3° | 60.0° |
| C7 | C4 | C3 | H26 | 69.0° | 60.0° |
| C7 | C4 | C5 | H32 | 39.6° | 60.0° |
| C7 | C4 | C5 | H33 | 79.7° | 60.0° |
| C4 | C7 | H36 | H37 | 118.9° | 120.0° |
| C4 | C7 | N1 | H39 | 55.8° | 0.0° |
| O3 | C24 | C25 | C26 | 87.6° | 0.0° |
| O3 | C24 | C25 | H20 | 152.1° | 120.0° |
| O3 | C24 | C25 | H21 | 32.8° | 120.0° |
| C24 | C25 | C26 | H20 | 120.3° | 120.0° |
| C24 | C25 | C26 | H21 | 120.3° | 120.1° |
| C24 | C25 | C26 | C27 | 163.9° | 180.0° |
| C24 | C25 | H20 | H21 | 119.0° | 120.1° |
| C24 | C25 | C26 | H22 | 43.5° | 60.0° |
| C24 | C25 | C26 | H23 | 75.8° | 60.0° |
| C5 | C4 | C3 | H31 | 117.5° | 120.0° |
| C4 | C5 | C6 | H32 | 120.3° | 120.0° |
| C4 | C5 | C6 | H33 | 120.3° | 120.0° |
| C4 | C5 | C6 | C1 | 26.2° | 60.0° |
| C5 | C4 | C3 | C2 | 65.3° | 60.0° |
| C5 | C4 | C3 | H25 | 174.4° | 180.0° |
| C5 | C4 | C3 | H26 | 55.0° | 60.0° |
| C4 | C5 | H32 | H33 | 119.0° | 120.0° |
| C4 | C5 | C6 | H34 | 94.0° | 60.0° |
| C4 | C5 | C6 | H35 | 146.5° | 180.0° |
| C5 | C4 | C7 | H36 | 154.4° | 55.0° |
| C5 | C4 | C7 | H37 | 86.4° | 65.0° |
| C3 | C4 | C5 | C6 | 35.7° | 60.0° |
| C4 | C3 | C2 | C1 | 26.9° | 60.0° |
| C4 | C3 | C2 | H25 | 120.3° | 120.0° |
| C4 | C3 | C2 | H26 | 120.3° | 120.0° |
| C4 | C3 | C2 | H14 | 147.1° | 60.0° |
| C4 | C3 | C2 | H15 | 93.3° | 180.0° |
| C4 | C3 | H25 | H26 | 119.0° | 120.0° |
| C3 | C4 | C5 | H32 | 84.6° | 60.0° |
| C3 | C4 | C5 | H33 | 156.1° | 180.0° |
| C3 | C4 | C7 | H36 | 82.3° | 175.0° |
| C3 | C4 | C7 | H37 | 36.9° | 55.0° |
| C5 | C6 | C1 | H34 | 120.3° | 120.0° |
| C5 | C6 | C1 | H35 | 120.3° | 120.0° |
| C5 | C6 | C1 | C2 | 65.0° | 60.0° |
| C5 | C6 | C1 | H1 | 174.8° | 180.0° |
| C5 | C6 | C1 | H2 | 55.2° | 60.0° |
| C6 | C5 | C4 | H31 | 81.9° | 60.0° |
| C6 | C5 | H32 | H33 | 119.0° | 120.0° |
| C5 | C6 | H34 | H35 | 119.2° | 120.0° |
| C33 | C32 | C31 | H29 | 180.0° | 179.5° |
| C32 | C33 | C28 | H30 | 180.0° | 179.5° |
| C33 | C32 | C31 | C30 | 0.0° | 0.2° |
| C32 | C33 | C28 | C27 | 179.8° | 179.7° |
| C32 | C33 | C28 | C29 | 0.2° | 0.6° |
| C33 | C32 | C31 | H28 | 180.0° | 179.8° |
| C31 | C32 | C33 | C28 | 0.0° | 0.5° |
| C32 | C31 | C30 | H28 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.0° | 0.0° |
| C32 | C31 | C30 | H27 | 180.0° | 180.0° |
| C31 | C32 | C33 | H30 | 180.0° | 180.0° |
| C33 | C28 | C27 | C26 | 39.7° | 0.3° |
| C33 | C28 | C27 | C29 | 180.0° | 179.7° |
| C33 | C28 | C27 | O4 | 140.1° | 179.7° |
| C33 | C28 | C29 | C30 | 0.2° | 0.3° |
| C33 | C28 | C29 | H24 | 179.8° | 179.7° |
| C28 | C33 | C32 | H29 | 180.0° | 180.0° |
| C25 | C26 | C27 | H22 | 120.3° | 120.0° |
| C25 | C26 | C27 | H23 | 120.3° | 120.0° |
| C25 | C26 | C27 | C28 | 154.7° | 180.0° |
| C25 | C26 | C27 | O4 | 25.1° | 0.0° |
| C26 | C25 | H20 | H21 | 119.0° | 119.9° |
| C25 | C26 | H22 | H23 | 118.9° | 120.0° |
| C26 | C27 | C28 | O4 | 179.8° | 180.0° |
| C26 | C27 | C28 | C29 | 140.3° | 180.0° |
| C27 | C26 | C25 | H20 | 75.8° | 60.0° |
| C27 | C26 | C25 | H21 | 43.5° | 59.9° |
| C27 | C26 | H22 | H23 | 119.0° | 120.0° |
| C6 | C1 | C2 | H1 | 120.2° | 119.9° |
| C6 | C1 | C2 | H2 | 120.2° | 120.0° |
| C6 | C1 | C2 | C3 | 35.6° | 60.0° |
| C6 | C1 | H1 | H2 | 119.4° | 120.0° |
| C6 | C1 | C2 | H14 | 84.6° | 60.0° |
| C6 | C1 | C2 | H15 | 155.8° | 180.0° |
| C1 | C6 | C5 | H32 | 146.5° | 60.0° |
| C1 | C6 | C5 | H33 | 94.1° | 180.0° |
| C1 | C6 | H34 | H35 | 119.2° | 120.0° |
| C1 | C2 | C3 | H14 | 120.2° | 120.0° |
| C1 | C2 | C3 | H15 | 120.2° | 120.0° |
| C2 | C1 | H1 | H2 | 119.4° | 120.0° |
| C1 | C2 | H14 | H15 | 119.3° | 120.0° |
| C1 | C2 | C3 | H25 | 147.2° | 180.0° |
| C1 | C2 | C3 | H26 | 93.4° | 60.0° |
| C2 | C1 | C6 | H34 | 55.3° | 59.9° |
| C2 | C1 | C6 | H35 | 174.7° | 180.0° |
| C31 | C30 | C29 | C28 | 0.1° | 0.0° |
| C31 | C30 | C29 | H27 | 180.0° | 180.0° |
| C31 | C30 | C29 | H24 | 179.8° | 180.0° |
| C30 | C31 | C32 | H29 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 155.8° | 180.0° |
| C3 | C2 | C1 | H2 | 84.6° | 60.0° |
| C3 | C2 | H14 | H15 | 119.3° | 120.0° |
| C2 | C3 | H25 | H26 | 119.0° | 120.0° |
| C2 | C3 | C4 | H31 | 52.2° | 60.0° |
| C27 | C28 | C29 | C30 | 179.8° | 180.0° |
| C28 | C27 | C26 | H22 | 85.0° | 60.0° |
| C28 | C27 | C26 | H23 | 34.3° | 60.0° |
| C27 | C28 | C29 | H24 | 0.2° | 0.0° |
| C27 | C28 | C33 | H30 | 0.2° | 0.3° |
| C29 | C28 | C27 | O4 | 39.9° | 0.0° |
| C28 | C29 | C30 | H24 | 180.0° | 180.0° |
| C28 | C29 | C30 | H27 | 179.9° | 180.0° |
| C29 | C28 | C33 | H30 | 179.9° | 180.0° |
| O4 | C27 | C26 | H22 | 95.2° | 120.0° |
| O4 | C27 | C26 | H23 | 145.5° | 120.0° |
| C29 | C30 | C31 | H28 | 180.0° | 179.9° |
| H1 | C1 | C2 | H14 | 35.6° | 60.0° |
| H1 | C1 | C2 | H15 | 84.0° | 60.0° |
| H1 | C1 | C6 | H34 | 64.9° | 60.0° |
| H1 | C1 | C6 | H35 | 54.5° | 60.0° |
| H2 | C1 | C2 | H14 | 155.2° | 180.0° |
| H2 | C1 | C2 | H15 | 35.6° | 60.0° |
| H2 | C1 | C6 | H34 | 175.4° | 180.0° |
| H2 | C1 | C6 | H35 | 65.1° | 60.0° |
| H3 | C10 | C11 | H5 | 169.8° | 179.9° |
| H3 | C10 | C11 | H6 | 50.2° | 60.0° |
| H3 | C10 | C9 | H38 | 82.6° | 175.0° |
| H4 | C10 | C11 | H5 | 71.6° | 59.9° |
| H4 | C10 | C11 | H6 | 168.8° | 180.0° |
| H4 | C10 | C9 | H38 | 158.8° | 65.0° |
| H5 | C11 | C12 | H7 | 143.1° | 180.0° |
| H5 | C11 | C12 | H8 | 23.3° | 60.0° |
| H6 | C11 | C12 | H7 | 23.4° | 60.0° |
| H6 | C11 | C12 | H8 | 96.3° | 180.0° |
| H7 | C12 | N2 | H40 | 128.7° | 120.0° |
| H8 | C12 | N2 | H40 | 111.5° | 120.0° |
| H9 | C15 | C16 | H10 | 53.7° | 48.2° |
| H9 | C15 | C16 | H11 | 66.1° | 167.6° |
| H12 | C18 | C19 | H13 | 0.4° | 0.2° |
| H13 | C19 | C20 | H16 | 0.1° | 0.3° |
| H14 | C2 | C3 | H25 | 92.6° | 60.0° |
| H14 | C2 | C3 | H26 | 26.8° | 180.0° |
| H15 | C2 | C3 | H25 | 27.0° | 60.0° |
| H15 | C2 | C3 | H26 | 146.4° | 60.0° |
| H16 | C20 | C21 | H17 | 0.0° | 0.0° |
| H20 | C25 | C26 | H22 | 163.8° | 180.0° |
| H20 | C25 | C26 | H23 | 44.5° | 60.0° |
| H21 | C25 | C26 | H22 | 76.8° | 60.0° |
| H21 | C25 | C26 | H23 | 163.9° | 180.0° |
| H24 | C29 | C30 | H27 | 0.1° | 0.0° |
| H25 | C3 | C4 | H31 | 68.1° | 60.0° |
| H26 | C3 | C4 | H31 | 172.6° | 180.0° |
| H27 | C30 | C31 | H28 | 0.0° | 0.0° |
| H28 | C31 | C32 | H29 | 0.0° | 0.3° |
| H29 | C32 | C33 | H30 | 0.0° | 0.5° |
| H31 | C4 | C5 | H32 | 157.8° | 180.0° |
| H31 | C4 | C5 | H33 | 38.5° | 60.0° |
| H31 | C4 | C7 | H36 | 36.1° | 65.0° |
| H31 | C4 | C7 | H37 | 155.4° | 175.0° |
| H32 | C5 | C6 | H34 | 26.3° | 180.0° |
| H32 | C5 | C6 | H35 | 93.2° | 60.0° |
| H33 | C5 | C6 | H34 | 145.6° | 60.0° |
| H33 | C5 | C6 | H35 | 26.1° | 60.0° |
| H36 | C7 | N1 | H39 | 176.1° | 120.0° |
| H37 | C7 | N1 | H39 | 64.6° | 120.0° |
| H38 | C9 | N5 | H44 | 152.3° | 145.0° |
