A1CSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| C5 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C8 | sing | 1.43Å | 1.44Å | |
| C2 | F1 | sing | 1.35Å | 1.38Å | |
| N1 | C9 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.43Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.46Å | 1.48Å | |
| C19 | O3 | doub | 1.22Å | 1.25Å | |
| C19 | N4 | sing | 1.35Å | 1.34Å | |
| C17 | N5 | sing | 1.39Å | 1.39Å | |
| N5 | C20 | sing | 1.39Å | 1.38Å | |
| C20 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| N6 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C25 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | O4 | sing | 1.43Å | 1.45Å | |
| O4 | C27 | sing | 1.43Å | 1.44Å | |
| C22 | N7 | sing | 1.40Å | 1.46Å | |
| N7 | C28 | sing | 1.47Å | 1.46Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C29 | N8 | sing | 1.47Å | 1.45Å | |
| N8 | C30 | sing | 1.47Å | 1.47Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| N7 | C31 | sing | 1.47Å | 1.46Å | |
| N8 | C32 | sing | 1.47Å | 1.47Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C33 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C34 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 123.1° | 120.3° |
| C2 | C1 | C6 | 119.3° | 119.9° |
| C1 | C2 | F1 | 117.5° | 119.8° |
| C2 | C1 | H1 | 120.3° | 120.1° |
| C2 | C3 | C4 | 118.2° | 120.4° |
| C3 | C2 | F1 | 119.3° | 119.9° |
| C2 | C3 | H2 | 120.9° | 119.9° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C4 | C3 | H2 | 120.9° | 119.8° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.8° | 119.8° |
| C4 | C5 | O2 | 122.7° | 120.1° |
| C5 | C4 | H3 | 119.9° | 119.9° |
| C5 | C6 | C1 | 117.4° | 119.6° |
| C5 | C6 | C7 | 127.1° | 120.2° |
| C6 | C5 | O2 | 115.5° | 120.1° |
| C1 | C6 | C7 | 115.5° | 120.2° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C6 | C7 | O1 | 118.7° | 120.0° |
| C6 | C7 | N1 | 118.8° | 120.0° |
| O1 | C7 | N1 | 122.4° | 120.0° |
| C7 | N1 | C9 | 123.8° | 120.0° |
| C7 | N1 | H4 | 118.1° | 120.0° |
| C5 | O2 | C8 | 116.0° | 117.0° |
| O2 | C8 | H5 | 109.5° | 109.5° |
| O2 | C8 | H6 | 109.5° | 109.5° |
| O2 | C8 | H7 | 109.5° | 109.4° |
| N1 | C9 | C10 | 112.6° | 109.5° |
| C9 | N1 | H4 | 118.1° | 120.0° |
| N1 | C9 | H8 | 108.7° | 109.5° |
| N1 | C9 | H9 | 108.7° | 109.5° |
| C9 | C10 | C11 | 121.3° | 119.9° |
| C9 | C10 | C15 | 121.2° | 119.9° |
| C10 | C9 | H8 | 108.7° | 109.4° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C11 | C12 | 121.7° | 120.0° |
| C11 | C10 | C15 | 117.5° | 120.2° |
| C10 | C11 | H10 | 119.1° | 119.9° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H10 | 119.2° | 120.0° |
| C11 | C12 | H11 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.5° | 119.8° |
| C12 | C13 | N2 | 122.1° | 120.1° |
| C13 | C12 | H11 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| C14 | C13 | N2 | 117.3° | 120.1° |
| C13 | C14 | H12 | 120.1° | 120.0° |
| C14 | C15 | C10 | 121.5° | 120.0° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C14 | C15 | H13 | 119.2° | 120.0° |
| C10 | C15 | H13 | 119.2° | 120.0° |
| C13 | N2 | N3 | 118.4° | 126.1° |
| C13 | N2 | C18 | 130.3° | 126.1° |
| N2 | N3 | C16 | 106.1° | 109.1° |
| N3 | N2 | C18 | 110.9° | 107.7° |
| N3 | C16 | C17 | 111.0° | 108.9° |
| N3 | C16 | H14 | 124.5° | 125.5° |
| C16 | C17 | C18 | 106.3° | 107.5° |
| C16 | C17 | N5 | 131.2° | 126.3° |
| C17 | C16 | H14 | 124.5° | 125.6° |
| C17 | C18 | N2 | 105.7° | 106.8° |
| C17 | C18 | C19 | 126.9° | 126.6° |
| C18 | C17 | N5 | 122.4° | 126.3° |
| N2 | C18 | C19 | 127.3° | 126.6° |
| C18 | C19 | O3 | 119.1° | 120.0° |
| C18 | C19 | N4 | 119.7° | 120.0° |
| O3 | C19 | N4 | 121.0° | 119.9° |
| C19 | N4 | H15 | 120.0° | 120.0° |
| C19 | N4 | H16 | 120.0° | 120.1° |
| C17 | N5 | C20 | 128.5° | 120.0° |
| C17 | N5 | H17 | 115.8° | 120.0° |
| N5 | C20 | N6 | 115.1° | 119.6° |
| N5 | C20 | C24 | 121.8° | 119.6° |
| C20 | N5 | H17 | 115.8° | 120.0° |
| C20 | N6 | C21 | 118.9° | 121.7° |
| N6 | C20 | C24 | 123.0° | 120.7° |
| N6 | C21 | C22 | 120.8° | 120.8° |
| N6 | C21 | C25 | 118.0° | 119.6° |
| C21 | C22 | C23 | 120.0° | 119.2° |
| C22 | C21 | C25 | 121.1° | 119.6° |
| C21 | C22 | N7 | 123.3° | 120.5° |
| C22 | C23 | C24 | 119.0° | 118.4° |
| C23 | C22 | N7 | 116.2° | 120.4° |
| C22 | C23 | H18 | 120.5° | 120.8° |
| C23 | C24 | C20 | 117.7° | 119.2° |
| C24 | C23 | H18 | 120.5° | 120.8° |
| C23 | C24 | H19 | 121.1° | 120.4° |
| C20 | C24 | H19 | 121.2° | 120.4° |
| C21 | C25 | C26 | 117.4° | 109.4° |
| C21 | C25 | O4 | 99.4° | 109.5° |
| C21 | C25 | H20 | 109.5° | 109.5° |
| C26 | C25 | O4 | 110.4° | 109.4° |
| C26 | C25 | H20 | 109.4° | 109.5° |
| C25 | C26 | H21 | 109.5° | 109.4° |
| C25 | C26 | H22 | 109.5° | 109.4° |
| C25 | C26 | H23 | 109.5° | 109.5° |
| C25 | O4 | C27 | 113.3° | 114.0° |
| O4 | C25 | H20 | 110.4° | 109.5° |
| O4 | C27 | H24 | 109.5° | 109.5° |
| O4 | C27 | H25 | 109.5° | 109.5° |
| O4 | C27 | H26 | 109.5° | 109.5° |
| C22 | N7 | C28 | 117.3° | 111.0° |
| C22 | N7 | C31 | 117.5° | 111.0° |
| N7 | C28 | C29 | 112.7° | 109.4° |
| C28 | N7 | C31 | 115.9° | 110.9° |
| N7 | C28 | H27 | 108.7° | 109.6° |
| N7 | C28 | H28 | 108.7° | 109.5° |
| C28 | C29 | N8 | 111.4° | 109.4° |
| C29 | C28 | H27 | 108.6° | 109.5° |
| C29 | C28 | H28 | 108.7° | 109.4° |
| C28 | C29 | H29 | 109.0° | 109.5° |
| C28 | C29 | H30 | 109.0° | 109.5° |
| C29 | N8 | C30 | 107.3° | 110.9° |
| C29 | N8 | C32 | 110.4° | 111.0° |
| N8 | C29 | H29 | 109.0° | 109.5° |
| N8 | C29 | H30 | 109.0° | 109.5° |
| N8 | C30 | C31 | 112.2° | 109.3° |
| C30 | N8 | C32 | 108.4° | 111.0° |
| N8 | C30 | H31 | 108.8° | 109.5° |
| N8 | C30 | H32 | 108.8° | 109.5° |
| C30 | C31 | N7 | 113.1° | 109.4° |
| C31 | C30 | H31 | 108.8° | 109.5° |
| C31 | C30 | H32 | 108.8° | 109.5° |
| C30 | C31 | H33 | 108.6° | 109.5° |
| C30 | C31 | H34 | 108.6° | 109.4° |
| N7 | C31 | H33 | 108.5° | 109.5° |
| N7 | C31 | H34 | 108.5° | 109.5° |
| N8 | C32 | C33 | 113.5° | 109.4° |
| N8 | C32 | H35 | 108.4° | 109.5° |
| N8 | C32 | H36 | 108.5° | 109.5° |
| C32 | C33 | O5 | 110.4° | 109.5° |
| C33 | C32 | H35 | 108.5° | 109.5° |
| C33 | C32 | H36 | 108.5° | 109.5° |
| C32 | C33 | H37 | 109.2° | 109.4° |
| C32 | C33 | H38 | 109.2° | 109.5° |
| C33 | O5 | C34 | 113.6° | 114.0° |
| O5 | C33 | H37 | 109.2° | 109.5° |
| O5 | C33 | H38 | 109.2° | 109.5° |
| O5 | C34 | H39 | 109.5° | 109.5° |
| O5 | C34 | H40 | 109.5° | 109.5° |
| O5 | C34 | H41 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H15 | N4 | H16 | 120.0° | 120.0° |
| H21 | C26 | H22 | 109.5° | 109.5° |
| H21 | C26 | H23 | 109.4° | 109.5° |
| H22 | C26 | H23 | 109.4° | 109.5° |
| H24 | C27 | H25 | 109.5° | 109.5° |
| H24 | C27 | H26 | 109.5° | 109.4° |
| H25 | C27 | H26 | 109.5° | 109.4° |
| H27 | C28 | H28 | 109.5° | 109.5° |
| H29 | C29 | H30 | 109.5° | 109.5° |
| H31 | C30 | H32 | 109.5° | 109.5° |
| H33 | C31 | H34 | 109.5° | 109.5° |
| H35 | C32 | H36 | 109.5° | 109.5° |
| H37 | C33 | H38 | 109.5° | 109.4° |
| H39 | C34 | H40 | 109.5° | 109.4° |
| H39 | C34 | H41 | 109.4° | 109.5° |
| H40 | C34 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | F1 | 177.3° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C7 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 179.2° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.7° | 0.0° |
| C3 | C2 | C1 | C6 | 1.3° | 0.1° |
| C3 | C2 | C1 | H1 | 178.8° | 179.7° |
| C2 | C3 | C4 | H3 | 177.3° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.6° | 0.1° |
| C3 | C4 | C5 | O2 | 176.1° | 180.0° |
| C4 | C3 | C2 | F1 | 176.5° | 179.9° |
| C4 | C5 | C6 | O2 | 178.7° | 179.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C4 | C5 | O2 | C8 | 2.9° | 0.1° |
| C5 | C4 | C3 | H2 | 177.3° | 179.9° |
| C5 | C6 | C1 | C7 | 179.1° | 179.9° |
| C5 | C6 | C7 | O1 | 174.3° | 0.1° |
| C5 | C6 | C7 | N1 | 8.4° | 180.0° |
| C6 | C5 | O2 | C8 | 175.9° | 180.0° |
| C5 | C6 | C1 | H1 | 178.6° | 179.8° |
| C6 | C5 | C4 | H3 | 177.4° | 180.0° |
| C1 | C6 | C7 | O1 | 6.7° | 180.0° |
| C1 | C6 | C7 | N1 | 170.6° | 0.1° |
| C1 | C6 | C5 | O2 | 178.3° | 180.0° |
| C6 | C1 | C2 | F1 | 178.6° | 180.0° |
| C6 | C7 | O1 | N1 | 177.2° | 179.9° |
| C7 | C6 | C5 | O2 | 2.7° | 0.1° |
| C6 | C7 | N1 | C9 | 177.4° | 180.0° |
| C7 | C6 | C1 | H1 | 0.5° | 0.3° |
| C6 | C7 | N1 | H4 | 2.6° | 0.1° |
| O1 | C7 | N1 | C9 | 0.2° | 0.1° |
| O1 | C7 | N1 | H4 | 179.8° | 180.0° |
| C7 | N1 | C9 | H4 | 180.0° | 180.0° |
| C7 | N1 | C9 | C10 | 122.1° | 179.9° |
| C7 | N1 | C9 | H8 | 1.7° | 60.0° |
| C7 | N1 | C9 | H9 | 117.4° | 60.0° |
| O2 | C5 | C4 | H3 | 3.9° | 0.1° |
| C5 | O2 | C8 | H5 | 180.0° | 180.0° |
| C5 | O2 | C8 | H6 | 60.0° | 59.9° |
| C5 | O2 | C8 | H7 | 60.0° | 60.0° |
| O2 | C8 | H5 | H6 | 120.0° | 120.0° |
| O2 | C8 | H5 | H7 | 120.0° | 119.9° |
| O2 | C8 | H6 | H7 | 120.0° | 119.9° |
| F1 | C2 | C1 | H1 | 1.4° | 0.4° |
| F1 | C2 | C3 | H2 | 3.5° | 0.0° |
| N1 | C9 | C10 | H8 | 120.5° | 120.0° |
| N1 | C9 | C10 | H9 | 120.5° | 120.1° |
| N1 | C9 | C10 | C11 | 41.3° | 89.9° |
| N1 | C9 | C10 | C15 | 136.8° | 90.2° |
| N1 | C9 | H8 | H9 | 118.5° | 120.0° |
| C9 | C10 | C11 | C15 | 178.1° | 179.8° |
| C9 | C10 | C11 | C12 | 178.4° | 180.0° |
| C9 | C10 | C15 | C14 | 179.0° | 179.7° |
| C10 | C9 | N1 | H4 | 57.9° | 0.0° |
| C10 | C9 | H8 | H9 | 118.6° | 120.0° |
| C9 | C10 | C11 | H10 | 1.7° | 0.1° |
| C9 | C10 | C15 | H13 | 0.9° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 4.4° | 0.0° |
| C11 | C10 | C15 | C14 | 2.8° | 0.5° |
| C11 | C10 | C9 | H8 | 79.2° | 30.1° |
| C11 | C10 | C9 | H9 | 161.7° | 150.0° |
| C10 | C11 | C12 | H11 | 175.6° | 180.0° |
| C11 | C10 | C15 | H13 | 177.2° | 179.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 4.4° | 0.0° |
| C12 | C11 | C10 | C15 | 3.5° | 0.2° |
| C11 | C12 | C13 | N2 | 172.2° | 180.0° |
| C12 | C13 | C14 | N2 | 168.4° | 180.0° |
| C12 | C13 | C14 | C15 | 3.7° | 0.2° |
| C12 | C13 | N2 | N3 | 52.1° | 137.1° |
| C12 | C13 | N2 | C18 | 136.2° | 42.5° |
| C13 | C12 | C11 | H10 | 175.6° | 180.0° |
| C12 | C13 | C14 | H12 | 176.3° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 3.0° | 0.5° |
| C14 | C13 | N2 | N3 | 116.0° | 42.9° |
| C14 | C13 | N2 | C18 | 55.7° | 137.5° |
| C14 | C13 | C12 | H11 | 175.6° | 180.0° |
| C13 | C14 | C15 | H13 | 177.0° | 179.8° |
| C14 | C15 | C10 | H13 | 180.0° | 179.8° |
| C15 | C14 | C13 | N2 | 172.1° | 179.8° |
| C15 | C10 | C9 | H8 | 102.7° | 149.8° |
| C15 | C10 | C9 | H9 | 16.4° | 29.8° |
| C15 | C10 | C11 | H10 | 176.5° | 179.7° |
| C10 | C15 | C14 | H12 | 177.0° | 179.7° |
| C13 | N2 | N3 | C18 | 173.2° | 179.7° |
| C13 | N2 | N3 | C16 | 173.1° | 180.0° |
| C13 | N2 | C18 | C17 | 171.2° | 179.9° |
| C13 | N2 | C18 | C19 | 11.6° | 0.0° |
| N2 | C13 | C12 | H11 | 7.8° | 0.0° |
| N2 | C13 | C14 | H12 | 7.9° | 0.1° |
| N2 | N3 | C16 | C17 | 0.8° | 0.0° |
| N3 | N2 | C18 | C17 | 0.9° | 0.4° |
| N3 | N2 | C18 | C19 | 176.3° | 179.7° |
| N2 | N3 | C16 | H14 | 179.2° | 179.9° |
| N3 | C16 | C17 | H14 | 180.0° | 179.9° |
| N3 | C16 | C17 | C18 | 1.4° | 0.2° |
| C16 | N3 | N2 | C18 | 0.1° | 0.3° |
| N3 | C16 | C17 | N5 | 179.5° | 180.0° |
| C16 | C17 | C18 | N5 | 178.3° | 179.7° |
| C16 | C17 | C18 | N2 | 1.4° | 0.4° |
| C16 | C17 | C18 | C19 | 175.9° | 179.7° |
| C16 | C17 | N5 | C20 | 4.9° | 6.4° |
| C16 | C17 | N5 | H17 | 175.1° | 173.6° |
| C17 | C18 | N2 | C19 | 177.2° | 179.9° |
| C17 | C18 | C19 | O3 | 14.2° | 85.5° |
| C17 | C18 | C19 | N4 | 160.3° | 94.5° |
| C18 | C17 | N5 | C20 | 177.2° | 173.3° |
| C18 | C17 | C16 | H14 | 178.6° | 179.8° |
| C18 | C17 | N5 | H17 | 2.8° | 6.7° |
| N2 | C18 | C19 | O3 | 169.1° | 94.6° |
| N2 | C18 | C19 | N4 | 16.3° | 85.4° |
| N2 | C18 | C17 | N5 | 179.7° | 179.8° |
| C18 | C19 | O3 | N4 | 174.5° | 180.0° |
| C19 | C18 | C17 | N5 | 2.4° | 0.1° |
| C18 | C19 | N4 | H15 | 174.5° | 5.0° |
| C18 | C19 | N4 | H16 | 5.5° | 174.9° |
| O3 | C19 | N4 | H15 | 0.0° | 175.0° |
| O3 | C19 | N4 | H16 | 180.0° | 5.0° |
| C19 | N4 | H15 | H16 | 180.0° | 180.0° |
| C17 | N5 | C20 | H17 | 180.0° | 180.0° |
| C17 | N5 | C20 | N6 | 8.8° | 4.8° |
| C17 | N5 | C20 | C24 | 168.0° | 175.5° |
| N5 | C17 | C16 | H14 | 0.5° | 0.1° |
| N5 | C20 | N6 | C24 | 176.8° | 179.8° |
| N5 | C20 | N6 | C21 | 177.8° | 180.0° |
| N5 | C20 | C24 | C23 | 179.6° | 179.8° |
| N5 | C20 | C24 | H19 | 0.4° | 0.0° |
| C20 | N6 | C21 | C22 | 7.7° | 0.1° |
| N6 | C20 | C24 | C23 | 3.0° | 0.5° |
| C20 | N6 | C21 | C25 | 174.4° | 180.0° |
| N6 | C20 | N5 | H17 | 171.2° | 175.2° |
| N6 | C20 | C24 | H19 | 176.9° | 179.7° |
| N6 | C21 | C22 | C25 | 177.8° | 179.9° |
| N6 | C21 | C22 | C23 | 7.8° | 0.1° |
| C21 | N6 | C20 | C24 | 5.4° | 0.2° |
| N6 | C21 | C25 | C26 | 15.4° | 75.0° |
| N6 | C21 | C25 | O4 | 103.5° | 44.9° |
| N6 | C21 | C22 | N7 | 179.2° | 180.0° |
| N6 | C21 | C25 | H20 | 140.9° | 165.0° |
| C21 | C22 | C23 | N7 | 171.9° | 180.0° |
| C21 | C22 | C23 | C24 | 5.3° | 0.2° |
| C22 | C21 | C25 | C26 | 162.4° | 105.1° |
| C22 | C21 | C25 | O4 | 78.7° | 135.0° |
| C21 | C22 | N7 | C28 | 118.9° | 119.9° |
| C21 | C22 | N7 | C31 | 95.9° | 116.2° |
| C21 | C22 | C23 | H18 | 174.7° | 180.0° |
| C22 | C21 | C25 | H20 | 37.0° | 14.9° |
| C22 | C23 | C24 | H18 | 180.0° | 179.8° |
| C22 | C23 | C24 | C20 | 2.9° | 0.4° |
| C23 | C22 | C21 | C25 | 174.4° | 180.0° |
| C23 | C22 | N7 | C28 | 69.5° | 60.0° |
| C23 | C22 | N7 | C31 | 75.7° | 63.8° |
| C22 | C23 | C24 | H19 | 177.1° | 179.7° |
| C23 | C24 | C20 | H19 | 180.0° | 179.8° |
| C24 | C23 | C22 | N7 | 177.3° | 179.8° |
| C24 | C20 | N5 | H17 | 12.0° | 4.6° |
| C20 | C24 | C23 | H18 | 177.1° | 179.7° |
| C21 | C25 | C26 | O4 | 112.8° | 120.0° |
| C21 | C25 | C26 | H20 | 125.5° | 120.0° |
| C21 | C25 | O4 | H20 | 114.9° | 120.1° |
| C21 | C25 | O4 | C27 | 157.9° | 90.0° |
| C25 | C21 | C22 | N7 | 3.0° | 0.1° |
| C21 | C25 | C26 | H21 | 180.0° | 60.0° |
| C21 | C25 | C26 | H22 | 60.0° | 180.0° |
| C21 | C25 | C26 | H23 | 60.0° | 60.0° |
| C26 | C25 | O4 | H20 | 121.1° | 120.0° |
| C26 | C25 | O4 | C27 | 78.2° | 150.0° |
| C25 | C26 | H21 | H22 | 120.0° | 119.9° |
| C25 | C26 | H21 | H23 | 120.0° | 120.0° |
| C25 | C26 | H22 | H23 | 120.0° | 120.0° |
| O4 | C25 | C26 | H21 | 67.2° | 180.0° |
| O4 | C25 | C26 | H22 | 52.9° | 60.0° |
| O4 | C25 | C26 | H23 | 172.8° | 60.0° |
| C25 | O4 | C27 | H24 | 180.0° | 180.0° |
| C25 | O4 | C27 | H25 | 60.0° | 60.0° |
| C25 | O4 | C27 | H26 | 60.0° | 60.0° |
| C27 | O4 | C25 | H20 | 43.0° | 30.0° |
| O4 | C27 | H24 | H25 | 120.0° | 120.1° |
| O4 | C27 | H24 | H26 | 120.0° | 120.0° |
| O4 | C27 | H25 | H26 | 120.0° | 120.0° |
| C22 | N7 | C28 | C31 | 145.8° | 123.9° |
| C22 | N7 | C28 | C29 | 172.7° | 176.8° |
| C22 | N7 | C31 | C30 | 174.7° | 176.8° |
| N7 | C22 | C23 | H18 | 2.7° | 0.0° |
| C22 | N7 | C28 | H27 | 52.2° | 56.8° |
| C22 | N7 | C28 | H28 | 66.8° | 63.3° |
| C22 | N7 | C31 | H33 | 54.1° | 63.2° |
| C22 | N7 | C31 | H34 | 64.8° | 56.9° |
| N7 | C28 | C29 | H27 | 120.5° | 120.1° |
| N7 | C28 | C29 | H28 | 120.5° | 119.9° |
| N7 | C28 | C29 | N8 | 53.8° | 58.4° |
| C28 | N7 | C31 | C30 | 39.6° | 59.3° |
| N7 | C28 | H27 | H28 | 118.5° | 120.1° |
| N7 | C28 | C29 | H29 | 66.5° | 61.7° |
| N7 | C28 | C29 | H30 | 174.1° | 178.3° |
| C28 | N7 | C31 | H33 | 160.2° | 60.7° |
| C28 | N7 | C31 | H34 | 80.9° | 179.2° |
| C28 | C29 | N8 | H29 | 120.3° | 120.0° |
| C28 | C29 | N8 | H30 | 120.3° | 120.0° |
| C28 | C29 | N8 | C30 | 62.9° | 59.3° |
| C29 | C28 | N7 | C31 | 41.5° | 59.3° |
| C28 | C29 | N8 | C32 | 179.2° | 176.9° |
| C29 | C28 | H27 | H28 | 118.5° | 120.0° |
| C28 | C29 | H29 | H30 | 119.1° | 120.1° |
| C29 | N8 | C30 | C32 | 119.2° | 123.8° |
| C29 | N8 | C30 | C31 | 61.1° | 59.3° |
| C29 | N8 | C32 | C33 | 118.2° | 76.0° |
| N8 | C29 | C28 | H27 | 174.3° | 178.4° |
| N8 | C29 | C28 | H28 | 66.7° | 61.5° |
| N8 | C29 | H29 | H30 | 119.1° | 120.0° |
| C29 | N8 | C30 | H31 | 59.3° | 60.6° |
| C29 | N8 | C30 | H32 | 178.5° | 179.3° |
| C29 | N8 | C32 | H35 | 121.2° | 164.0° |
| C29 | N8 | C32 | H36 | 2.4° | 44.0° |
| N8 | C30 | C31 | H31 | 120.4° | 120.0° |
| N8 | C30 | C31 | H32 | 120.4° | 119.9° |
| N8 | C30 | C31 | N7 | 49.8° | 58.4° |
| C30 | N8 | C32 | C33 | 124.6° | 160.2° |
| C30 | N8 | C29 | H29 | 57.4° | 60.7° |
| C30 | N8 | C29 | H30 | 176.8° | 179.3° |
| N8 | C30 | H31 | H32 | 118.8° | 120.1° |
| N8 | C30 | C31 | H33 | 170.3° | 61.6° |
| N8 | C30 | C31 | H34 | 70.8° | 178.4° |
| C30 | N8 | C32 | H35 | 4.0° | 40.3° |
| C30 | N8 | C32 | H36 | 114.8° | 79.7° |
| C30 | C31 | N7 | H33 | 120.5° | 120.0° |
| C30 | C31 | N7 | H34 | 120.6° | 119.9° |
| C31 | C30 | N8 | C32 | 179.7° | 176.9° |
| C31 | C30 | H31 | H32 | 118.7° | 120.1° |
| C30 | C31 | H33 | H34 | 118.4° | 120.0° |
| C31 | N7 | C28 | H27 | 162.0° | 179.3° |
| C31 | N7 | C28 | H28 | 79.0° | 60.6° |
| N7 | C31 | C30 | H31 | 70.7° | 61.6° |
| N7 | C31 | C30 | H32 | 170.2° | 178.4° |
| N7 | C31 | H33 | H34 | 118.3° | 120.1° |
| N8 | C32 | C33 | H35 | 120.6° | 119.9° |
| N8 | C32 | C33 | H36 | 120.6° | 120.0° |
| N8 | C32 | C33 | O5 | 58.6° | 63.2° |
| C32 | N8 | C29 | H29 | 60.5° | 63.1° |
| C32 | N8 | C29 | H30 | 58.9° | 56.9° |
| C32 | N8 | C30 | H31 | 59.9° | 63.2° |
| C32 | N8 | C30 | H32 | 59.3° | 56.9° |
| N8 | C32 | H35 | H36 | 118.2° | 120.0° |
| N8 | C32 | C33 | H37 | 178.8° | 176.8° |
| N8 | C32 | C33 | H38 | 61.5° | 56.9° |
| C32 | C33 | O5 | H37 | 120.2° | 120.0° |
| C32 | C33 | O5 | H38 | 120.1° | 120.0° |
| C32 | C33 | O5 | C34 | 146.0° | 180.0° |
| C33 | C32 | H35 | H36 | 118.2° | 120.0° |
| C32 | C33 | H37 | H38 | 119.6° | 119.9° |
| O5 | C33 | C32 | H35 | 62.0° | 56.8° |
| O5 | C33 | C32 | H36 | 179.2° | 176.8° |
| O5 | C33 | H37 | H38 | 119.6° | 120.0° |
| C33 | O5 | C34 | H39 | 180.0° | 60.0° |
| C33 | O5 | C34 | H40 | 60.0° | 60.0° |
| C33 | O5 | C34 | H41 | 60.0° | 180.0° |
| C34 | O5 | C33 | H37 | 25.9° | 60.0° |
| C34 | O5 | C33 | H38 | 93.8° | 60.0° |
| O5 | C34 | H39 | H40 | 120.0° | 120.0° |
| O5 | C34 | H39 | H41 | 120.0° | 120.1° |
| O5 | C34 | H40 | H41 | 120.0° | 120.1° |
| H2 | C3 | C4 | H3 | 2.7° | 0.0° |
| H4 | N1 | C9 | H8 | 178.3° | 120.0° |
| H4 | N1 | C9 | H9 | 62.6° | 120.0° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 4.4° | 0.0° |
| H12 | C14 | C15 | H13 | 3.0° | 0.1° |
| H18 | C23 | C24 | H19 | 2.9° | 0.1° |
| H20 | C25 | C26 | H21 | 54.5° | 60.0° |
| H20 | C25 | C26 | H22 | 174.5° | 60.0° |
| H20 | C25 | C26 | H23 | 65.5° | 180.0° |
| H21 | C26 | H22 | H23 | 120.0° | 120.1° |
| H24 | C27 | H25 | H26 | 120.0° | 119.9° |
| H27 | C28 | C29 | H29 | 54.0° | 58.4° |
| H27 | C28 | C29 | H30 | 65.4° | 61.6° |
| H28 | C28 | C29 | H29 | 173.0° | 178.4° |
| H28 | C28 | C29 | H30 | 53.6° | 58.4° |
| H31 | C30 | C31 | H33 | 49.9° | 178.4° |
| H31 | C30 | C31 | H34 | 168.8° | 58.4° |
| H32 | C30 | C31 | H33 | 69.3° | 58.3° |
| H32 | C30 | C31 | H34 | 49.7° | 61.7° |
| H35 | C32 | C33 | H37 | 58.2° | 63.3° |
| H35 | C32 | C33 | H38 | 177.9° | 176.8° |
| H36 | C32 | C33 | H37 | 60.7° | 56.8° |
| H36 | C32 | C33 | H38 | 59.1° | 63.2° |
| H39 | C34 | H40 | H41 | 120.0° | 120.0° |
