A1AHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.49Å | 1.44Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.50Å | 1.50Å | |
| C9 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C21 | sing | 1.35Å | 1.33Å | |
| C21 | O4 | doub | 1.21Å | 1.22Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | O5 | sing | 1.44Å | 1.41Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | O6 | sing | 1.43Å | 1.41Å | |
| C23 | C24 | sing | 1.55Å | 1.50Å | |
| C24 | N3 | sing | 1.48Å | 1.45Å | |
| N3 | C25 | sing | 1.37Å | 1.33Å | |
| C25 | O7 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | sing | 1.52Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| C28 | N4 | sing | 1.35Å | 1.32Å | |
| C28 | O8 | doub | 1.21Å | 1.22Å | |
| C26 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C29 | sing | 1.37Å | 1.33Å | |
| C29 | O9 | doub | 1.22Å | 1.22Å | |
| C24 | C30 | sing | 1.51Å | 1.53Å | |
| C30 | O10 | doub | 1.21Å | 1.22Å | |
| C30 | N6 | sing | 1.35Å | 1.33Å | |
| N6 | C31 | sing | 1.46Å | 1.45Å | |
| C31 | C32 | sing | 1.53Å | 1.50Å | |
| C32 | C33 | sing | 1.53Å | 1.50Å | |
| C7 | C29 | sing | 1.51Å | 1.53Å | |
| C9 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C20 | doub | 1.43Å | 1.37Å | Aromatic |
| C19 | C22 | sing | 1.52Å | 1.50Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.11Å | 1.10Å | |
| C8 | H13 | sing | 1.10Å | 1.10Å | |
| C8 | H12 | sing | 1.10Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H39 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C33 | H40 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H31 | sing | 0.97Å | 1.00Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| O5 | H22 | sing | 0.97Å | 0.95Å | |
| O6 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.2° | 109.4° |
| C1 | C2 | C5 | 108.9° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C2 | C3 | C4 | 112.5° | 109.5° |
| C3 | C2 | C5 | 111.7° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | H5 | 108.7° | 109.5° |
| C2 | C3 | H6 | 108.7° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C4 | C3 | H5 | 108.7° | 109.5° |
| C4 | C3 | H6 | 108.7° | 109.4° |
| C2 | C5 | O1 | 117.7° | 120.0° |
| C2 | C5 | C6 | 124.4° | 120.0° |
| C5 | C2 | H4 | 108.5° | 109.5° |
| O1 | C5 | C6 | 117.8° | 120.0° |
| C5 | C6 | O2 | 121.6° | 120.0° |
| C5 | C6 | N1 | 114.7° | 120.0° |
| O2 | C6 | N1 | 123.6° | 120.0° |
| C6 | N1 | C7 | 123.4° | 120.0° |
| C6 | N1 | H10 | 118.3° | 120.0° |
| N1 | C7 | C8 | 109.2° | 111.8° |
| N1 | C7 | C29 | 113.0° | 111.3° |
| C7 | N1 | H10 | 118.3° | 120.0° |
| N1 | C7 | H11 | 108.7° | 107.6° |
| C7 | C8 | C9 | 113.1° | 112.4° |
| C8 | C7 | C29 | 110.4° | 110.8° |
| C8 | C7 | H11 | 107.7° | 107.8° |
| C7 | C8 | H13 | 108.6° | 109.4° |
| C7 | C8 | H12 | 108.6° | 109.2° |
| C8 | C9 | C10 | 120.8° | 119.8° |
| C8 | C9 | C14 | 121.7° | 120.9° |
| C9 | C8 | H13 | 108.6° | 109.2° |
| C9 | C8 | H12 | 108.5° | 108.9° |
| C9 | C10 | C11 | 122.4° | 120.7° |
| C10 | C9 | C14 | 117.5° | 119.3° |
| C9 | C10 | H14 | 118.8° | 119.4° |
| C10 | C11 | C12 | 118.4° | 119.6° |
| C10 | C11 | C15 | 118.3° | 113.7° |
| C11 | C10 | H14 | 118.8° | 119.9° |
| C11 | C12 | O3 | 120.9° | 120.4° |
| C11 | C12 | C13 | 120.0° | 119.5° |
| C12 | C11 | C15 | 123.2° | 126.6° |
| O3 | C12 | C13 | 119.1° | 120.1° |
| C12 | O3 | H15 | 109.5° | 114.0° |
| C12 | C13 | C14 | 120.0° | 120.4° |
| C12 | C13 | H16 | 120.0° | 119.7° |
| C13 | C14 | C9 | 121.7° | 120.6° |
| C14 | C13 | H16 | 120.0° | 119.9° |
| C13 | C14 | H17 | 119.2° | 120.0° |
| C11 | C15 | C16 | 124.1° | 129.2° |
| C11 | C15 | C20 | 118.3° | 111.8° |
| C15 | C16 | C17 | 121.0° | 119.3° |
| C16 | C15 | C20 | 117.6° | 119.0° |
| C15 | C16 | H18 | 119.5° | 120.7° |
| C16 | C17 | C18 | 120.5° | 120.8° |
| C16 | C17 | H19 | 119.7° | 119.7° |
| C17 | C16 | H18 | 119.5° | 120.1° |
| C17 | C18 | C19 | 118.4° | 121.0° |
| C18 | C17 | H19 | 119.8° | 119.6° |
| C17 | C18 | H20 | 120.8° | 118.9° |
| C18 | C19 | C20 | 120.6° | 118.3° |
| C18 | C19 | C22 | 131.6° | 138.1° |
| C19 | C18 | H20 | 120.8° | 120.1° |
| C19 | C20 | N2 | 109.4° | 109.4° |
| C19 | C20 | C15 | 121.8° | 120.2° |
| C20 | C19 | C22 | 107.7° | 103.1° |
| C20 | N2 | C21 | 110.4° | 112.4° |
| N2 | C20 | C15 | 128.8° | 130.4° |
| C20 | N2 | H21 | 124.8° | 124.5° |
| N2 | C21 | O4 | 126.9° | 127.8° |
| N2 | C21 | C22 | 106.7° | 103.6° |
| C21 | N2 | H21 | 124.8° | 123.1° |
| O4 | C21 | C22 | 126.3° | 128.6° |
| C21 | C22 | O5 | 108.8° | 107.9° |
| C21 | C22 | C23 | 109.8° | 111.1° |
| C21 | C22 | C19 | 99.9° | 102.3° |
| O5 | C22 | C23 | 115.0° | 110.2° |
| O5 | C22 | C19 | 114.0° | 105.9° |
| C22 | O5 | H22 | 109.5° | 114.0° |
| C22 | C23 | O6 | 107.3° | 111.0° |
| C22 | C23 | C24 | 117.2° | 106.2° |
| C23 | C22 | C19 | 108.3° | 118.8° |
| C22 | C23 | H23 | 107.6° | 110.5° |
| O6 | C23 | C24 | 107.7° | 109.8° |
| O6 | C23 | H23 | 109.0° | 109.7° |
| C23 | O6 | H24 | 109.5° | 114.0° |
| C23 | C24 | N3 | 112.7° | 106.9° |
| C23 | C24 | C30 | 111.4° | 109.7° |
| C23 | C24 | H25 | 107.2° | 110.2° |
| C24 | C23 | H23 | 107.9° | 109.5° |
| C24 | N3 | C25 | 124.7° | 116.9° |
| N3 | C24 | C30 | 110.5° | 109.9° |
| C24 | N3 | H26 | 117.6° | 121.5° |
| N3 | C24 | H25 | 107.8° | 110.6° |
| N3 | C25 | O7 | 123.5° | 121.6° |
| N3 | C25 | C26 | 116.6° | 117.5° |
| C25 | N3 | H26 | 117.6° | 121.6° |
| O7 | C25 | C26 | 119.8° | 120.9° |
| C25 | C26 | C27 | 110.6° | 108.9° |
| C25 | C26 | N5 | 113.6° | 111.4° |
| C25 | C26 | H27 | 106.2° | 109.1° |
| C26 | C27 | C28 | 110.9° | 109.5° |
| C27 | C26 | N5 | 112.8° | 109.0° |
| C27 | C26 | H27 | 106.2° | 108.9° |
| C26 | C27 | H28 | 109.1° | 109.5° |
| C26 | C27 | H29 | 109.1° | 109.4° |
| C27 | C28 | N4 | 116.9° | 120.0° |
| C27 | C28 | O8 | 119.7° | 120.0° |
| C28 | C27 | H28 | 109.1° | 109.5° |
| C28 | C27 | H29 | 109.1° | 109.5° |
| N4 | C28 | O8 | 123.3° | 120.0° |
| C28 | N4 | H31 | 120.0° | 120.0° |
| C28 | N4 | H30 | 120.0° | 120.0° |
| C26 | N5 | C29 | 123.1° | 116.6° |
| N5 | C26 | H27 | 106.9° | 109.6° |
| C26 | N5 | H32 | 118.5° | 121.5° |
| N5 | C29 | O9 | 123.3° | 120.2° |
| N5 | C29 | C7 | 115.3° | 119.9° |
| C29 | N5 | H32 | 118.5° | 121.9° |
| O9 | C29 | C7 | 121.4° | 120.0° |
| C24 | C30 | O10 | 120.3° | 120.0° |
| C24 | C30 | N6 | 117.3° | 120.0° |
| C30 | C24 | H25 | 107.0° | 109.6° |
| O10 | C30 | N6 | 122.4° | 120.0° |
| C30 | N6 | C31 | 123.9° | 120.0° |
| C30 | N6 | H33 | 118.1° | 120.0° |
| N6 | C31 | C32 | 111.5° | 109.5° |
| N6 | C31 | H34 | 109.0° | 109.5° |
| N6 | C31 | H35 | 109.0° | 109.5° |
| C31 | N6 | H33 | 118.1° | 120.0° |
| C31 | C32 | C33 | 111.5° | 109.5° |
| C32 | C31 | H34 | 108.9° | 109.4° |
| C32 | C31 | H35 | 108.9° | 109.5° |
| C31 | C32 | H37 | 108.9° | 109.5° |
| C31 | C32 | H36 | 108.9° | 109.5° |
| C33 | C32 | H37 | 108.9° | 109.5° |
| C33 | C32 | H36 | 109.0° | 109.4° |
| C32 | C33 | H39 | 109.5° | 109.5° |
| C32 | C33 | H38 | 109.4° | 109.5° |
| C32 | C33 | H40 | 109.5° | 109.5° |
| C29 | C7 | H11 | 107.7° | 107.4° |
| C9 | C14 | H17 | 119.2° | 119.4° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H13 | C8 | H12 | 109.5° | 107.6° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.6° |
| H28 | C27 | H29 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H34 | C31 | H35 | 109.5° | 109.4° |
| H37 | C32 | H36 | 109.5° | 109.5° |
| H39 | C33 | H38 | 109.5° | 109.5° |
| H39 | C33 | H40 | 109.5° | 109.4° |
| H38 | C33 | H40 | 109.4° | 109.5° |
| H31 | N4 | H30 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C5 | 121.8° | 120.0° |
| C1 | C2 | C3 | H4 | 118.9° | 119.9° |
| C1 | C2 | C3 | C4 | 164.9° | 65.0° |
| C1 | C2 | C5 | H4 | 117.7° | 120.0° |
| C1 | C2 | C5 | O1 | 20.4° | 90.0° |
| C1 | C2 | C5 | C6 | 158.5° | 90.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 44.4° | 175.0° |
| C1 | C2 | C3 | H6 | 74.7° | 55.0° |
| C2 | C3 | C4 | H5 | 120.5° | 120.0° |
| C2 | C3 | C4 | H6 | 120.4° | 120.0° |
| C3 | C2 | C5 | H4 | 119.2° | 120.0° |
| C3 | C2 | C5 | O1 | 102.8° | 30.0° |
| C3 | C2 | C5 | C6 | 78.4° | 150.0° |
| C2 | C3 | C4 | H7 | 180.0° | 60.0° |
| C2 | C3 | C4 | H8 | 60.0° | 180.0° |
| C2 | C3 | C4 | H9 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.1° |
| C2 | C3 | H5 | H6 | 118.6° | 120.0° |
| C4 | C3 | C2 | C5 | 73.3° | 175.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.1° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C4 | C3 | C2 | H4 | 46.0° | 55.0° |
| C4 | C3 | H5 | H6 | 118.6° | 119.9° |
| C2 | C5 | O1 | C6 | 178.9° | 180.0° |
| C2 | C5 | C6 | O2 | 29.0° | 0.0° |
| C2 | C5 | C6 | N1 | 148.0° | 180.0° |
| C5 | C2 | C1 | H3 | 56.6° | 60.0° |
| C5 | C2 | C1 | H1 | 63.5° | 60.0° |
| C5 | C2 | C1 | H2 | 176.6° | 179.9° |
| C5 | C2 | C3 | H5 | 166.2° | 55.0° |
| C5 | C2 | C3 | H6 | 47.1° | 65.0° |
| O1 | C5 | C6 | O2 | 152.2° | 180.0° |
| O1 | C5 | C6 | N1 | 30.9° | 0.0° |
| O1 | C5 | C2 | H4 | 138.0° | 150.0° |
| C5 | C6 | O2 | N1 | 176.6° | 180.0° |
| C5 | C6 | N1 | C7 | 160.3° | 180.0° |
| C5 | C6 | N1 | H10 | 19.7° | 0.2° |
| C6 | C5 | C2 | H4 | 40.8° | 30.0° |
| O2 | C6 | N1 | C7 | 22.8° | 0.0° |
| O2 | C6 | N1 | H10 | 157.2° | 179.8° |
| C6 | N1 | C7 | H10 | 180.0° | 179.8° |
| C6 | N1 | C7 | C8 | 102.6° | 154.7° |
| C6 | N1 | C7 | C29 | 134.1° | 80.8° |
| C6 | N1 | C7 | H11 | 14.6° | 36.6° |
| N1 | C7 | C8 | C29 | 124.8° | 124.7° |
| N1 | C7 | C8 | H11 | 117.8° | 118.0° |
| N1 | C7 | C8 | C9 | 49.2° | 35.5° |
| N1 | C7 | C29 | N5 | 176.1° | 56.1° |
| N1 | C7 | C29 | O9 | 3.6° | 124.2° |
| N1 | C7 | C29 | H11 | 120.0° | 117.5° |
| N1 | C7 | C8 | H13 | 169.8° | 157.0° |
| N1 | C7 | C8 | H12 | 71.3° | 85.5° |
| C7 | C8 | C9 | H13 | 120.5° | 121.6° |
| C7 | C8 | C9 | H12 | 120.6° | 121.1° |
| C7 | C8 | C9 | C10 | 80.3° | 33.8° |
| C8 | C7 | C29 | N5 | 61.3° | 178.9° |
| C8 | C7 | C29 | O9 | 119.0° | 0.8° |
| C8 | C7 | C29 | H11 | 117.4° | 117.5° |
| C7 | C8 | C9 | C14 | 100.4° | 147.0° |
| C8 | C7 | N1 | H10 | 77.4° | 25.1° |
| C7 | C8 | H13 | H12 | 118.4° | 118.5° |
| C8 | C9 | C10 | C14 | 179.3° | 179.3° |
| C8 | C9 | C10 | C11 | 178.4° | 179.5° |
| C8 | C9 | C14 | C13 | 179.6° | 178.8° |
| C9 | C8 | C7 | C29 | 75.5° | 89.3° |
| C9 | C8 | C7 | H11 | 167.1° | 153.5° |
| C9 | C8 | H13 | H12 | 118.3° | 118.1° |
| C8 | C9 | C10 | H14 | 1.6° | 2.0° |
| C8 | C9 | C14 | H17 | 0.4° | 0.9° |
| C9 | C10 | C11 | H14 | 180.0° | 178.6° |
| C9 | C10 | C11 | C12 | 2.1° | 0.9° |
| C10 | C9 | C14 | C13 | 0.3° | 0.5° |
| C9 | C10 | C11 | C15 | 179.1° | 178.7° |
| C10 | C9 | C8 | H13 | 40.2° | 87.9° |
| C10 | C9 | C8 | H12 | 159.1° | 154.9° |
| C10 | C9 | C14 | H17 | 179.7° | 179.8° |
| C10 | C11 | C12 | C15 | 176.8° | 179.6° |
| C10 | C11 | C12 | O3 | 178.8° | 179.2° |
| C10 | C11 | C12 | C13 | 2.1° | 0.9° |
| C10 | C11 | C15 | C16 | 129.3° | 149.3° |
| C11 | C10 | C9 | C14 | 0.9° | 0.2° |
| C10 | C11 | C15 | C20 | 49.4° | 28.0° |
| C11 | C12 | O3 | C13 | 179.0° | 179.8° |
| C11 | C12 | C13 | C14 | 1.0° | 0.3° |
| C12 | C11 | C15 | C16 | 53.9° | 30.4° |
| C12 | C11 | C15 | C20 | 127.4° | 152.4° |
| C12 | C11 | C10 | H14 | 177.9° | 179.5° |
| C11 | C12 | C13 | H16 | 179.0° | 179.7° |
| C11 | C12 | O3 | H15 | 180.0° | 90.0° |
| O3 | C12 | C13 | C14 | 179.9° | 179.9° |
| O3 | C12 | C11 | C15 | 2.0° | 1.2° |
| O3 | C12 | C13 | H16 | 0.1° | 0.2° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C13 | C12 | C11 | C15 | 178.9° | 178.7° |
| C12 | C13 | C14 | C9 | 0.2° | 0.4° |
| C12 | C13 | C14 | H17 | 179.8° | 179.8° |
| C13 | C12 | O3 | H15 | 1.0° | 90.1° |
| C13 | C14 | C9 | H17 | 180.0° | 179.7° |
| C11 | C15 | C16 | C20 | 178.7° | 177.1° |
| C11 | C15 | C16 | C17 | 178.9° | 172.4° |
| C11 | C15 | C20 | C19 | 179.5° | 164.1° |
| C11 | C15 | C20 | N2 | 3.3° | 17.0° |
| C15 | C11 | C10 | H14 | 1.0° | 0.2° |
| C11 | C15 | C16 | H18 | 1.2° | 7.2° |
| C15 | C16 | C17 | H18 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.4° | 3.7° |
| C16 | C15 | C20 | C19 | 1.8° | 13.5° |
| C16 | C15 | C20 | N2 | 177.9° | 165.4° |
| C15 | C16 | C17 | H19 | 179.6° | 177.5° |
| C16 | C17 | C18 | H19 | 180.0° | 178.8° |
| C16 | C17 | C18 | C19 | 0.6° | 3.5° |
| C17 | C16 | C15 | C20 | 0.2° | 4.7° |
| C16 | C17 | C18 | H20 | 179.4° | 176.6° |
| C17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 2.2° | 5.2° |
| C17 | C18 | C19 | C22 | 177.2° | 165.7° |
| C18 | C17 | C16 | H18 | 179.6° | 176.0° |
| C18 | C19 | C20 | C22 | 176.1° | 173.8° |
| C18 | C19 | C20 | N2 | 179.6° | 165.5° |
| C18 | C19 | C22 | C21 | 168.0° | 159.1° |
| C18 | C19 | C22 | O5 | 52.2° | 88.1° |
| C18 | C19 | C22 | C23 | 77.1° | 36.4° |
| C18 | C19 | C20 | C15 | 2.8° | 13.7° |
| C19 | C18 | C17 | H19 | 179.4° | 177.7° |
| C19 | C20 | N2 | C15 | 176.5° | 179.1° |
| C19 | C20 | N2 | C21 | 12.5° | 2.8° |
| C20 | C19 | C22 | C21 | 16.5° | 29.1° |
| C20 | C19 | C22 | O5 | 132.3° | 83.7° |
| C20 | C19 | C22 | C23 | 98.4° | 151.8° |
| C20 | C19 | C18 | H20 | 177.8° | 174.7° |
| C19 | C20 | N2 | H21 | 167.5° | 175.2° |
| C20 | N2 | C21 | H21 | 180.0° | 178.0° |
| C20 | N2 | C21 | O4 | 161.2° | 164.1° |
| C20 | N2 | C21 | C22 | 23.2° | 16.5° |
| N2 | C20 | C19 | C22 | 4.3° | 20.7° |
| N2 | C21 | O4 | C22 | 174.7° | 179.2° |
| N2 | C21 | C22 | O5 | 143.5° | 83.6° |
| N2 | C21 | C22 | C23 | 89.8° | 155.4° |
| C21 | N2 | C20 | C15 | 164.1° | 178.2° |
| N2 | C21 | C22 | C19 | 23.9° | 27.7° |
| O4 | C21 | C22 | O5 | 40.9° | 95.7° |
| O4 | C21 | C22 | C23 | 85.8° | 25.2° |
| O4 | C21 | C22 | C19 | 160.6° | 152.9° |
| O4 | C21 | N2 | H21 | 18.8° | 13.9° |
| C21 | C22 | O5 | C23 | 123.6° | 121.5° |
| C21 | C22 | O5 | C19 | 110.5° | 108.9° |
| C21 | C22 | C23 | C19 | 108.2° | 118.2° |
| C21 | C22 | C23 | O6 | 153.8° | 149.1° |
| C21 | C22 | C23 | C24 | 32.7° | 91.5° |
| C21 | C22 | C23 | H23 | 89.0° | 27.2° |
| C22 | C21 | N2 | H21 | 156.8° | 165.5° |
| C21 | C22 | O5 | H22 | 15.2° | 59.3° |
| O5 | C22 | C23 | C19 | 128.7° | 122.3° |
| O5 | C22 | C23 | O6 | 30.8° | 91.3° |
| O5 | C22 | C23 | C24 | 90.4° | 28.0° |
| O5 | C22 | C23 | H23 | 148.0° | 146.7° |
| C22 | C23 | O6 | C24 | 127.0° | 117.2° |
| C22 | C23 | O6 | H23 | 116.3° | 122.4° |
| C22 | C23 | C24 | H23 | 121.5° | 119.3° |
| C22 | C23 | C24 | N3 | 67.9° | 52.6° |
| C22 | C23 | C24 | C30 | 167.3° | 171.6° |
| C22 | C23 | C24 | H25 | 50.6° | 67.6° |
| C23 | C22 | O5 | H22 | 108.4° | 179.2° |
| C22 | C23 | O6 | H24 | 180.0° | 179.9° |
| O6 | C23 | C24 | H23 | 117.5° | 120.5° |
| O6 | C23 | C24 | N3 | 171.1° | 172.7° |
| O6 | C23 | C24 | C30 | 46.3° | 68.2° |
| O6 | C23 | C22 | C19 | 98.0° | 31.0° |
| O6 | C23 | C24 | H25 | 70.4° | 52.5° |
| C23 | C24 | N3 | C30 | 125.3° | 118.9° |
| C23 | C24 | N3 | H25 | 118.1° | 119.9° |
| C23 | C24 | N3 | C25 | 55.8° | 116.0° |
| C23 | C24 | C30 | H25 | 116.8° | 121.0° |
| C23 | C24 | C30 | O10 | 154.7° | 97.2° |
| C23 | C24 | C30 | N6 | 27.5° | 82.8° |
| C24 | C23 | C22 | C19 | 140.9° | 150.3° |
| C23 | C24 | N3 | H26 | 124.2° | 63.3° |
| C24 | C23 | O6 | H24 | 53.0° | 62.9° |
| C24 | N3 | C25 | H26 | 180.0° | 179.3° |
| C24 | N3 | C25 | O7 | 35.6° | 24.3° |
| C24 | N3 | C25 | C26 | 141.3° | 155.1° |
| N3 | C24 | C30 | H25 | 117.1° | 121.8° |
| N3 | C24 | C30 | O10 | 79.3° | 20.0° |
| N3 | C24 | C30 | N6 | 98.5° | 160.0° |
| N3 | C24 | C23 | H23 | 53.6° | 66.7° |
| N3 | C25 | O7 | C26 | 176.8° | 179.4° |
| N3 | C25 | C26 | C27 | 7.4° | 113.0° |
| N3 | C25 | C26 | N5 | 120.6° | 126.8° |
| C25 | N3 | C24 | C30 | 69.6° | 125.1° |
| C25 | N3 | C24 | H25 | 173.9° | 3.9° |
| N3 | C25 | C26 | H27 | 122.2° | 5.8° |
| O7 | C25 | C26 | C27 | 169.7° | 67.7° |
| O7 | C25 | C26 | N5 | 62.3° | 52.5° |
| O7 | C25 | N3 | H26 | 144.4° | 156.3° |
| O7 | C25 | C26 | H27 | 54.9° | 173.6° |
| C25 | C26 | C27 | N5 | 128.4° | 121.7° |
| C25 | C26 | C27 | H27 | 114.8° | 118.9° |
| C25 | C26 | C27 | C28 | 161.3° | 173.4° |
| C25 | C26 | N5 | H27 | 116.8° | 120.8° |
| C25 | C26 | N5 | C29 | 58.9° | 127.4° |
| C26 | C25 | N3 | H26 | 38.7° | 24.3° |
| C25 | C26 | C27 | H28 | 78.5° | 53.3° |
| C25 | C26 | C27 | H29 | 41.1° | 66.6° |
| C25 | C26 | N5 | H32 | 121.1° | 52.6° |
| C26 | C27 | C28 | H28 | 120.2° | 120.0° |
| C26 | C27 | C28 | H29 | 120.2° | 120.0° |
| C26 | C27 | C28 | N4 | 115.9° | 180.0° |
| C26 | C27 | C28 | O8 | 65.3° | 0.0° |
| C27 | C26 | N5 | H27 | 116.4° | 119.0° |
| C27 | C26 | N5 | C29 | 67.9° | 112.4° |
| C26 | C27 | H28 | H29 | 119.4° | 119.9° |
| C27 | C26 | N5 | H32 | 112.1° | 67.5° |
| C27 | C28 | N4 | O8 | 178.7° | 179.9° |
| C28 | C27 | C26 | N5 | 32.9° | 65.0° |
| C28 | C27 | C26 | H27 | 83.9° | 54.5° |
| C28 | C27 | H28 | H29 | 119.3° | 120.0° |
| C27 | C28 | N4 | H31 | 178.7° | 180.0° |
| C27 | C28 | N4 | H30 | 1.3° | 0.0° |
| N4 | C28 | C27 | H28 | 4.3° | 59.9° |
| N4 | C28 | C27 | H29 | 123.8° | 60.0° |
| C28 | N4 | H31 | H30 | 180.0° | 179.9° |
| O8 | C28 | C27 | H28 | 174.5° | 120.0° |
| O8 | C28 | C27 | H29 | 54.9° | 120.0° |
| O8 | C28 | N4 | H31 | 0.0° | 0.1° |
| O8 | C28 | N4 | H30 | 180.0° | 180.0° |
| C26 | N5 | C29 | H32 | 180.0° | 179.9° |
| C26 | N5 | C29 | O9 | 0.4° | 10.2° |
| C26 | N5 | C29 | C7 | 179.9° | 169.6° |
| N5 | C26 | C27 | H28 | 153.1° | 175.0° |
| N5 | C26 | C27 | H29 | 87.3° | 55.0° |
| N5 | C29 | O9 | C7 | 179.7° | 179.7° |
| N5 | C29 | C7 | H11 | 56.1° | 61.4° |
| C29 | N5 | C26 | H27 | 175.7° | 6.6° |
| O9 | C29 | C7 | H11 | 123.6° | 118.3° |
| O9 | C29 | N5 | H32 | 179.6° | 169.9° |
| C24 | C30 | O10 | N6 | 177.7° | 180.0° |
| C24 | C30 | N6 | C31 | 173.4° | 180.0° |
| C30 | C24 | N3 | H26 | 110.5° | 55.6° |
| C30 | C24 | C23 | H23 | 71.2° | 52.3° |
| C24 | C30 | N6 | H33 | 6.5° | 0.0° |
| O10 | C30 | N6 | C31 | 8.8° | 0.0° |
| O10 | C30 | C24 | H25 | 37.9° | 141.8° |
| O10 | C30 | N6 | H33 | 171.2° | 180.0° |
| C30 | N6 | C31 | H33 | 180.0° | 180.0° |
| C30 | N6 | C31 | C32 | 176.1° | 180.0° |
| N6 | C30 | C24 | H25 | 144.3° | 38.2° |
| C30 | N6 | C31 | H34 | 63.6° | 60.0° |
| C30 | N6 | C31 | H35 | 55.8° | 60.0° |
| N6 | C31 | C32 | H34 | 120.3° | 120.0° |
| N6 | C31 | C32 | H35 | 120.3° | 120.0° |
| N6 | C31 | C32 | C33 | 162.0° | 180.0° |
| N6 | C31 | H34 | H35 | 119.1° | 120.0° |
| N6 | C31 | C32 | H37 | 77.7° | 60.0° |
| N6 | C31 | C32 | H36 | 41.7° | 60.0° |
| C31 | C32 | C33 | H37 | 120.3° | 120.0° |
| C31 | C32 | C33 | H36 | 120.3° | 120.0° |
| C32 | C31 | H34 | H35 | 119.0° | 120.0° |
| C31 | C32 | H37 | H36 | 119.0° | 120.0° |
| C31 | C32 | C33 | H39 | 180.0° | 180.0° |
| C31 | C32 | C33 | H38 | 60.0° | 60.0° |
| C31 | C32 | C33 | H40 | 60.0° | 60.0° |
| C32 | C31 | N6 | H33 | 3.9° | 0.0° |
| C33 | C32 | C31 | H34 | 41.7° | 60.0° |
| C33 | C32 | C31 | H35 | 77.6° | 59.9° |
| C33 | C32 | H37 | H36 | 119.1° | 120.0° |
| C32 | C33 | H39 | H38 | 120.0° | 120.0° |
| C32 | C33 | H39 | H40 | 120.0° | 120.0° |
| C32 | C33 | H38 | H40 | 120.0° | 120.0° |
| C29 | C7 | N1 | H10 | 45.9° | 99.4° |
| C29 | C7 | C8 | H13 | 45.0° | 32.2° |
| C29 | C7 | C8 | H12 | 163.9° | 149.8° |
| C7 | C29 | N5 | H32 | 0.1° | 10.4° |
| C14 | C9 | C8 | H13 | 139.1° | 91.4° |
| C14 | C9 | C8 | H12 | 20.2° | 25.9° |
| C14 | C9 | C10 | H14 | 179.1° | 178.8° |
| C9 | C14 | C13 | H16 | 179.8° | 179.6° |
| C15 | C20 | C19 | C22 | 178.9° | 160.1° |
| C20 | C15 | C16 | H18 | 179.9° | 175.6° |
| C15 | C20 | N2 | H21 | 16.0° | 3.8° |
| C22 | C19 | C18 | H20 | 2.8° | 14.4° |
| C19 | C22 | C23 | H23 | 19.3° | 90.9° |
| C19 | C22 | O5 | H22 | 125.7° | 49.5° |
| H10 | N1 | C7 | H11 | 165.4° | 143.2° |
| H26 | N3 | C24 | H25 | 6.1° | 176.8° |
| H7 | C4 | H8 | H9 | 120.0° | 119.9° |
| H7 | C4 | C3 | H5 | 59.5° | 180.0° |
| H7 | C4 | C3 | H6 | 59.5° | 60.0° |
| H8 | C4 | C3 | H5 | 179.5° | 59.9° |
| H8 | C4 | C3 | H6 | 60.4° | 60.0° |
| H9 | C4 | C3 | H5 | 60.5° | 60.0° |
| H9 | C4 | C3 | H6 | 179.6° | 179.9° |
| H11 | C7 | C8 | H13 | 72.4° | 85.0° |
| H11 | C7 | C8 | H12 | 46.6° | 32.6° |
| H16 | C13 | C14 | H17 | 0.2° | 0.1° |
| H19 | C17 | C16 | H18 | 0.5° | 2.8° |
| H19 | C17 | C18 | H20 | 0.6° | 2.2° |
| H25 | C24 | C23 | H23 | 172.1° | 173.0° |
| H27 | C26 | C27 | H28 | 36.3° | 65.6° |
| H27 | C26 | C27 | H29 | 155.9° | 174.5° |
| H27 | C26 | N5 | H32 | 4.3° | 173.4° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 61.2° | 60.0° |
| H1 | C1 | C2 | H4 | 178.8° | 180.0° |
| H2 | C1 | C2 | H4 | 58.8° | 59.9° |
| H4 | C2 | C3 | H5 | 74.5° | 65.1° |
| H4 | C2 | C3 | H6 | 166.4° | 175.0° |
| H23 | C23 | O6 | H24 | 63.7° | 57.6° |
| H34 | C31 | C32 | H37 | 162.0° | 60.0° |
| H34 | C31 | C32 | H36 | 78.6° | 180.0° |
| H34 | C31 | N6 | H33 | 116.4° | 120.0° |
| H35 | C31 | C32 | H37 | 42.7° | 179.9° |
| H35 | C31 | C32 | H36 | 162.1° | 60.0° |
| H35 | C31 | N6 | H33 | 124.2° | 120.1° |
| H37 | C32 | C33 | H39 | 59.7° | 60.0° |
| H37 | C32 | C33 | H38 | 179.7° | 180.0° |
| H37 | C32 | C33 | H40 | 60.3° | 60.0° |
| H36 | C32 | C33 | H39 | 59.7° | 60.1° |
| H36 | C32 | C33 | H38 | 60.3° | 60.0° |
| H36 | C32 | C33 | H40 | 179.7° | 180.0° |
| H39 | C33 | H38 | H40 | 120.0° | 119.9° |
