A1ADQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | N2 | sing | 1.35Å | 1.32Å | |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | F1 | sing | 1.35Å | 1.35Å | |
| C10 | F2 | sing | 1.35Å | 1.37Å | |
| C4 | N3 | sing | 1.36Å | 1.39Å | |
| N3 | C12 | sing | 1.35Å | 1.41Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | N4 | sing | 1.36Å | 1.41Å | |
| C4 | N4 | doub | 1.30Å | 1.29Å | |
| C13 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O2 | doub | 1.22Å | 1.21Å | |
| N3 | C19 | sing | 1.40Å | 1.45Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.37Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | CL1 | sing | 1.74Å | 1.73Å | |
| C23 | C25 | sing | 1.46Å | 1.40Å | Aromatic |
| C25 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| C24 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C26 | sing | 1.35Å | 1.35Å | Aromatic |
| C26 | C27 | doub | 1.35Å | 1.36Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | N7 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N7 | sing | 1.40Å | 1.36Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.47Å | |
| C29 | F3 | sing | 1.40Å | 1.32Å | |
| C29 | F4 | sing | 1.40Å | 1.31Å | |
| C29 | F5 | sing | 1.40Å | 1.31Å | |
| C25 | N8 | sing | 1.40Å | 1.38Å | |
| N8 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | C30 | sing | 1.81Å | 1.75Å | |
| S1 | O3 | doub | 1.42Å | 1.45Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| N6 | C32 | sing | 1.46Å | 1.46Å | |
| C32 | C33 | sing | 1.53Å | 1.49Å | |
| C33 | F6 | sing | 1.40Å | 1.33Å | |
| C33 | F7 | sing | 1.40Å | 1.33Å | |
| C33 | F8 | sing | 1.40Å | 1.35Å | |
| C26 | C34 | sing | 1.51Å | 1.49Å | |
| C34 | C35 | sing | 1.54Å | 1.54Å | |
| C35 | C36 | sing | 1.54Å | 1.54Å | |
| C27 | C36 | sing | 1.51Å | 1.49Å | |
| C17 | C37 | sing | 1.48Å | 1.50Å | |
| C37 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.36Å | Aromatic |
| C39 | C40 | doub | 1.40Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.40Å | 1.40Å | Aromatic |
| C41 | C42 | doub | 1.36Å | 1.39Å | Aromatic |
| C37 | C42 | sing | 1.40Å | 1.40Å | Aromatic |
| C39 | F9 | sing | 1.35Å | 1.36Å | |
| C40 | C43 | sing | 1.47Å | 1.47Å | |
| C43 | O5 | doub | 1.21Å | 1.21Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C34 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C38 | H29 | sing | 1.08Å | 1.08Å | |
| C41 | H30 | sing | 1.08Å | 1.08Å | |
| C42 | H31 | sing | 1.08Å | 1.08Å | |
| C43 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.3° | 109.5° |
| C1 | N1 | C26 | 129.4° | 126.1° |
| C1 | N1 | N7 | 119.1° | 126.0° |
| N1 | C1 | H1 | 108.8° | 109.4° |
| N1 | C1 | H2 | 108.8° | 109.4° |
| C1 | C2 | O1 | 122.2° | 120.0° |
| C1 | C2 | N2 | 114.3° | 120.0° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C2 | C1 | H2 | 108.7° | 109.5° |
| O1 | C2 | N2 | 123.4° | 120.0° |
| C2 | N2 | C3 | 121.2° | 120.0° |
| C2 | N2 | H3 | 119.4° | 120.0° |
| N2 | C3 | C4 | 111.1° | 109.5° |
| N2 | C3 | C5 | 108.9° | 109.5° |
| C3 | N2 | H3 | 119.4° | 120.0° |
| N2 | C3 | H4 | 110.0° | 109.5° |
| C4 | C3 | C5 | 108.8° | 109.5° |
| C3 | C4 | N3 | 117.4° | 118.3° |
| C3 | C4 | N4 | 118.4° | 118.3° |
| C4 | C3 | H4 | 109.2° | 109.4° |
| C3 | C5 | C6 | 112.6° | 109.5° |
| C3 | C5 | H5 | 108.7° | 109.5° |
| C3 | C5 | H6 | 108.7° | 109.5° |
| C5 | C3 | H4 | 108.7° | 109.5° |
| C5 | C6 | C7 | 123.2° | 120.0° |
| C5 | C6 | C11 | 117.5° | 120.0° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C6 | C5 | H6 | 108.7° | 109.4° |
| C6 | C7 | C8 | 118.8° | 120.0° |
| C7 | C6 | C11 | 119.0° | 120.0° |
| C6 | C7 | H7 | 120.6° | 120.0° |
| C7 | C8 | C9 | 123.0° | 120.0° |
| C7 | C8 | F1 | 119.5° | 120.0° |
| C8 | C7 | H7 | 120.6° | 120.0° |
| C8 | C9 | C10 | 116.8° | 120.0° |
| C9 | C8 | F1 | 117.4° | 120.0° |
| C8 | C9 | H8 | 121.6° | 120.1° |
| C9 | C10 | C11 | 123.5° | 120.0° |
| C9 | C10 | F2 | 118.6° | 120.0° |
| C10 | C9 | H8 | 121.6° | 120.0° |
| C10 | C11 | C6 | 118.8° | 120.0° |
| C11 | C10 | F2 | 117.9° | 120.0° |
| C10 | C11 | H9 | 120.6° | 120.0° |
| C6 | C11 | H9 | 120.6° | 119.9° |
| C4 | N3 | C12 | 121.7° | 120.6° |
| N3 | C4 | N4 | 124.1° | 123.4° |
| C4 | N3 | C19 | 119.7° | 119.7° |
| N3 | C12 | C13 | 115.2° | 117.4° |
| N3 | C12 | O2 | 119.6° | 121.3° |
| C12 | N3 | C19 | 118.6° | 119.7° |
| C12 | C13 | C14 | 118.4° | 118.0° |
| C12 | C13 | C15 | 120.6° | 121.8° |
| C13 | C12 | O2 | 125.0° | 121.3° |
| C13 | C14 | N4 | 122.8° | 119.1° |
| C14 | C13 | C15 | 121.0° | 120.2° |
| C13 | C14 | C18 | 118.6° | 119.4° |
| C14 | N4 | C4 | 117.6° | 121.6° |
| N4 | C14 | C18 | 118.6° | 121.6° |
| C13 | C15 | C16 | 119.0° | 119.8° |
| C13 | C15 | H10 | 120.5° | 120.1° |
| C15 | C16 | C17 | 121.4° | 120.5° |
| C16 | C15 | H10 | 120.5° | 120.1° |
| C15 | C16 | H11 | 119.3° | 119.8° |
| C16 | C17 | C18 | 119.1° | 120.6° |
| C16 | C17 | C37 | 120.3° | 119.7° |
| C17 | C16 | H11 | 119.3° | 119.7° |
| C17 | C18 | C14 | 120.8° | 119.4° |
| C18 | C17 | C37 | 120.6° | 119.7° |
| C17 | C18 | H12 | 119.6° | 120.3° |
| C14 | C18 | H12 | 119.6° | 120.2° |
| N3 | C19 | C20 | 119.4° | 120.2° |
| N3 | C19 | C24 | 122.0° | 120.2° |
| C19 | C20 | C21 | 120.9° | 120.6° |
| C20 | C19 | C24 | 118.6° | 119.6° |
| C19 | C20 | H13 | 119.6° | 119.7° |
| C20 | C21 | C22 | 120.0° | 120.7° |
| C21 | C20 | H13 | 119.5° | 119.7° |
| C20 | C21 | H14 | 120.0° | 119.7° |
| C21 | C22 | C23 | 121.2° | 119.9° |
| C21 | C22 | CL1 | 118.7° | 120.0° |
| C22 | C21 | H14 | 120.0° | 119.7° |
| C22 | C23 | C24 | 118.8° | 119.8° |
| C23 | C22 | CL1 | 119.2° | 120.1° |
| C22 | C23 | C25 | 135.5° | 133.9° |
| C23 | C24 | C19 | 120.3° | 119.4° |
| C24 | C23 | C25 | 105.7° | 106.3° |
| C23 | C24 | N6 | 105.0° | 106.8° |
| C19 | C24 | N6 | 134.7° | 133.8° |
| C23 | C25 | N5 | 111.8° | 107.7° |
| C23 | C25 | N8 | 125.7° | 126.2° |
| C25 | N5 | N6 | 105.2° | 110.0° |
| N5 | C25 | N8 | 122.5° | 126.2° |
| N5 | N6 | C24 | 112.3° | 109.2° |
| N5 | N6 | C32 | 117.4° | 125.4° |
| C24 | N6 | C32 | 128.8° | 125.4° |
| N1 | C26 | C27 | 106.7° | 107.7° |
| C26 | N1 | N7 | 111.3° | 107.9° |
| N1 | C26 | C34 | 139.2° | 141.9° |
| C26 | C27 | C28 | 105.9° | 107.9° |
| C27 | C26 | C34 | 113.9° | 110.3° |
| C26 | C27 | C36 | 111.2° | 110.2° |
| C27 | C28 | N7 | 110.6° | 108.2° |
| C27 | C28 | C29 | 128.3° | 125.9° |
| C28 | C27 | C36 | 142.7° | 141.9° |
| C28 | N7 | N1 | 105.4° | 108.3° |
| N7 | C28 | C29 | 121.0° | 125.9° |
| C28 | C29 | F3 | 111.0° | 109.4° |
| C28 | C29 | F4 | 114.2° | 109.5° |
| C28 | C29 | F5 | 112.7° | 109.5° |
| F3 | C29 | F4 | 110.2° | 109.5° |
| F3 | C29 | F5 | 103.9° | 109.4° |
| F4 | C29 | F5 | 104.2° | 109.5° |
| C25 | N8 | S1 | 121.6° | 120.0° |
| C25 | N8 | H15 | 106.3° | 120.0° |
| N8 | S1 | C30 | 104.0° | 104.5° |
| N8 | S1 | O3 | 106.1° | 104.3° |
| N8 | S1 | O4 | 108.2° | 104.3° |
| S1 | N8 | H15 | 106.4° | 120.0° |
| C30 | S1 | O3 | 108.0° | 110.6° |
| C30 | S1 | O4 | 113.2° | 110.5° |
| S1 | C30 | C31 | 113.9° | 109.5° |
| S1 | C30 | H17 | 108.4° | 109.5° |
| S1 | C30 | H16 | 108.4° | 109.5° |
| O3 | S1 | O4 | 116.4° | 121.0° |
| C31 | C30 | H17 | 108.4° | 109.5° |
| C31 | C30 | H16 | 108.4° | 109.5° |
| C30 | C31 | H20 | 109.5° | 109.5° |
| C30 | C31 | H19 | 109.4° | 109.5° |
| C30 | C31 | H18 | 109.5° | 109.5° |
| N6 | C32 | C33 | 113.8° | 109.5° |
| N6 | C32 | H21 | 108.4° | 109.5° |
| N6 | C32 | H22 | 108.4° | 109.5° |
| C32 | C33 | F6 | 110.3° | 109.4° |
| C32 | C33 | F7 | 111.0° | 109.5° |
| C32 | C33 | F8 | 110.7° | 109.5° |
| C33 | C32 | H21 | 108.4° | 109.4° |
| C33 | C32 | H22 | 108.4° | 109.5° |
| F6 | C33 | F7 | 105.6° | 109.5° |
| F6 | C33 | F8 | 109.6° | 109.5° |
| F7 | C33 | F8 | 109.5° | 109.5° |
| C26 | C34 | C35 | 101.3° | 105.0° |
| C26 | C34 | H23 | 111.5° | 110.4° |
| C26 | C34 | H24 | 111.5° | 110.3° |
| C34 | C35 | C36 | 108.9° | 102.0° |
| C35 | C34 | H23 | 111.5° | 110.4° |
| C35 | C34 | H24 | 111.4° | 110.4° |
| C34 | C35 | H25 | 109.6° | 110.9° |
| C34 | C35 | H26 | 109.6° | 110.9° |
| C35 | C36 | C27 | 102.4° | 105.0° |
| C36 | C35 | H25 | 109.6° | 110.9° |
| C36 | C35 | H26 | 109.6° | 111.0° |
| C35 | C36 | H27 | 111.2° | 110.3° |
| C35 | C36 | H28 | 111.2° | 110.4° |
| C27 | C36 | H27 | 111.2° | 110.3° |
| C27 | C36 | H28 | 111.2° | 110.4° |
| C17 | C37 | C38 | 120.8° | 119.9° |
| C17 | C37 | C42 | 121.2° | 120.0° |
| C37 | C38 | C39 | 120.8° | 119.9° |
| C38 | C37 | C42 | 117.5° | 120.1° |
| C37 | C38 | H29 | 119.6° | 120.1° |
| C38 | C39 | C40 | 122.2° | 119.7° |
| C38 | C39 | F9 | 117.6° | 120.1° |
| C39 | C38 | H29 | 119.6° | 120.0° |
| C39 | C40 | C41 | 117.6° | 119.9° |
| C40 | C39 | F9 | 120.2° | 120.1° |
| C39 | C40 | C43 | 122.8° | 120.0° |
| C40 | C41 | C42 | 120.5° | 120.1° |
| C41 | C40 | C43 | 119.6° | 120.1° |
| C40 | C41 | H30 | 119.7° | 119.9° |
| C41 | C42 | C37 | 121.0° | 120.3° |
| C42 | C41 | H30 | 119.7° | 120.0° |
| C41 | C42 | H31 | 119.5° | 119.9° |
| C37 | C42 | H31 | 119.5° | 119.8° |
| C40 | C43 | O5 | 123.8° | 120.0° |
| C40 | C43 | H32 | 118.1° | 120.0° |
| O5 | C43 | H32 | 118.1° | 120.0° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H17 | C30 | H16 | 109.4° | 109.5° |
| H20 | C31 | H19 | 109.5° | 109.5° |
| H20 | C31 | H18 | 109.4° | 109.5° |
| H19 | C31 | H18 | 109.5° | 109.4° |
| H21 | C32 | H22 | 109.5° | 109.5° |
| H23 | C34 | H24 | 109.5° | 110.3° |
| H25 | C35 | H26 | 109.5° | 110.8° |
| H27 | C36 | H28 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 120.4° | 120.0° |
| N1 | C1 | C2 | H2 | 120.4° | 119.9° |
| N1 | C1 | C2 | O1 | 19.5° | 0.0° |
| N1 | C1 | C2 | N2 | 157.8° | 180.0° |
| C1 | N1 | C26 | N7 | 174.8° | 179.7° |
| C1 | N1 | C26 | C27 | 178.1° | 180.0° |
| C1 | N1 | N7 | C28 | 177.0° | 179.8° |
| C1 | N1 | C26 | C34 | 7.9° | 0.0° |
| N1 | C1 | H1 | H2 | 118.7° | 119.9° |
| C1 | C2 | O1 | N2 | 177.0° | 180.0° |
| C1 | C2 | N2 | C3 | 174.8° | 180.0° |
| C2 | C1 | N1 | C26 | 82.3° | 90.0° |
| C2 | C1 | N1 | N7 | 103.2° | 89.7° |
| C2 | C1 | H1 | H2 | 118.7° | 120.1° |
| C1 | C2 | N2 | H3 | 5.2° | 0.0° |
| O1 | C2 | N2 | C3 | 2.4° | 0.0° |
| O1 | C2 | C1 | H1 | 139.9° | 119.9° |
| O1 | C2 | C1 | H2 | 101.0° | 120.0° |
| O1 | C2 | N2 | H3 | 177.6° | 180.0° |
| C2 | N2 | C3 | H3 | 180.0° | 180.0° |
| C2 | N2 | C3 | C4 | 110.5° | 85.0° |
| C2 | N2 | C3 | C5 | 129.6° | 155.0° |
| N2 | C2 | C1 | H1 | 37.4° | 60.0° |
| N2 | C2 | C1 | H2 | 81.7° | 60.0° |
| C2 | N2 | C3 | H4 | 10.5° | 35.0° |
| N2 | C3 | C4 | C5 | 120.0° | 120.0° |
| N2 | C3 | C4 | H4 | 121.5° | 120.0° |
| N2 | C3 | C5 | H4 | 119.8° | 120.0° |
| N2 | C3 | C5 | C6 | 64.4° | 65.0° |
| N2 | C3 | C4 | N3 | 141.2° | 145.0° |
| N2 | C3 | C4 | N4 | 42.5° | 35.0° |
| N2 | C3 | C5 | H5 | 56.1° | 175.0° |
| N2 | C3 | C5 | H6 | 175.1° | 55.0° |
| C4 | C3 | C5 | H4 | 118.8° | 119.9° |
| C4 | C3 | C5 | C6 | 174.3° | 175.0° |
| C3 | C4 | N3 | N4 | 176.1° | 180.0° |
| C3 | C4 | N3 | C12 | 172.6° | 180.0° |
| C3 | C4 | N4 | C14 | 176.5° | 180.0° |
| C3 | C4 | N3 | C19 | 3.5° | 0.2° |
| C4 | C3 | C5 | H5 | 65.2° | 55.0° |
| C4 | C3 | C5 | H6 | 53.8° | 65.0° |
| C4 | C3 | N2 | H3 | 69.5° | 95.0° |
| C3 | C5 | C6 | H5 | 120.4° | 120.0° |
| C3 | C5 | C6 | H6 | 120.5° | 120.0° |
| C3 | C5 | C6 | C7 | 84.8° | 90.0° |
| C3 | C5 | C6 | C11 | 88.9° | 90.3° |
| C5 | C3 | C4 | N3 | 98.8° | 95.0° |
| C5 | C3 | C4 | N4 | 77.5° | 85.0° |
| C3 | C5 | H5 | H6 | 118.6° | 120.0° |
| C5 | C3 | N2 | H3 | 50.4° | 25.0° |
| C5 | C6 | C7 | C11 | 173.6° | 179.7° |
| C5 | C6 | C7 | C8 | 175.8° | 180.0° |
| C5 | C6 | C11 | C10 | 176.7° | 179.8° |
| C6 | C5 | H5 | H6 | 118.6° | 120.0° |
| C5 | C6 | C7 | H7 | 4.2° | 0.1° |
| C6 | C5 | C3 | H4 | 55.4° | 55.1° |
| C5 | C6 | C11 | H9 | 3.3° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.3° | 0.1° |
| C7 | C6 | C11 | C10 | 2.8° | 0.5° |
| C6 | C7 | C8 | F1 | 179.5° | 179.9° |
| C7 | C6 | C5 | H5 | 35.6° | 149.9° |
| C7 | C6 | C5 | H6 | 154.7° | 30.0° |
| C7 | C6 | C11 | H9 | 177.2° | 179.7° |
| C7 | C8 | C9 | F1 | 178.3° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C6 | C11 | 2.2° | 0.3° |
| C7 | C8 | C9 | H8 | 179.1° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.6° | 0.2° |
| C8 | C9 | C10 | F2 | 179.5° | 179.8° |
| C9 | C8 | C7 | H7 | 178.7° | 180.0° |
| C9 | C10 | C11 | F2 | 178.9° | 179.6° |
| C9 | C10 | C11 | C6 | 2.6° | 0.4° |
| C10 | C9 | C8 | F1 | 179.2° | 180.0° |
| C9 | C10 | C11 | H9 | 177.4° | 179.8° |
| C10 | C11 | C6 | H9 | 180.0° | 179.8° |
| C11 | C10 | C9 | H8 | 178.4° | 179.8° |
| C6 | C11 | C10 | F2 | 178.6° | 180.0° |
| C11 | C6 | C5 | H5 | 150.7° | 29.8° |
| C11 | C6 | C5 | H6 | 31.6° | 149.7° |
| C11 | C6 | C7 | H7 | 177.8° | 179.8° |
| F1 | C8 | C7 | H7 | 0.5° | 0.0° |
| F1 | C8 | C9 | H8 | 0.8° | 0.1° |
| F2 | C10 | C9 | H8 | 0.5° | 0.2° |
| F2 | C10 | C11 | H9 | 1.4° | 0.2° |
| C4 | N3 | C12 | C19 | 176.1° | 179.8° |
| C4 | N3 | C12 | C13 | 6.0° | 0.2° |
| N3 | C4 | N4 | C14 | 0.4° | 0.0° |
| C4 | N3 | C12 | O2 | 179.5° | 179.7° |
| C4 | N3 | C19 | C20 | 91.6° | 92.3° |
| C4 | N3 | C19 | C24 | 90.7° | 87.7° |
| N3 | C4 | C3 | H4 | 19.7° | 25.0° |
| N3 | C12 | C13 | O2 | 174.2° | 180.0° |
| N3 | C12 | C13 | C14 | 4.9° | 0.6° |
| C12 | N3 | C4 | N4 | 3.5° | 0.0° |
| N3 | C12 | C13 | C15 | 176.5° | 180.0° |
| C12 | N3 | C19 | C20 | 84.6° | 87.5° |
| C12 | N3 | C19 | C24 | 93.1° | 92.5° |
| C12 | C13 | C14 | C15 | 178.6° | 179.5° |
| C12 | C13 | C14 | N4 | 1.4° | 0.6° |
| C12 | C13 | C15 | C16 | 177.3° | 179.4° |
| C12 | C13 | C14 | C18 | 179.1° | 179.4° |
| C13 | C12 | N3 | C19 | 177.9° | 180.0° |
| C12 | C13 | C15 | H10 | 2.7° | 0.5° |
| C13 | C14 | N4 | C18 | 177.7° | 179.9° |
| C13 | C14 | N4 | C4 | 1.4° | 0.3° |
| C14 | C13 | C15 | C16 | 4.1° | 0.1° |
| C13 | C14 | C18 | C17 | 1.6° | 0.0° |
| C14 | C13 | C12 | O2 | 179.1° | 179.4° |
| C14 | C13 | C15 | H10 | 175.9° | 179.9° |
| C13 | C14 | C18 | H12 | 178.5° | 180.0° |
| N4 | C14 | C13 | C15 | 180.0° | 179.9° |
| N4 | C14 | C18 | C17 | 176.2° | 180.0° |
| N4 | C14 | C18 | H12 | 3.7° | 0.1° |
| C4 | N4 | C14 | C18 | 176.3° | 179.7° |
| N4 | C4 | N3 | C19 | 179.6° | 179.7° |
| N4 | C4 | C3 | H4 | 164.0° | 155.0° |
| C13 | C15 | C16 | H10 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 2.1° | 0.1° |
| C15 | C13 | C14 | C18 | 2.3° | 0.0° |
| C15 | C13 | C12 | O2 | 2.3° | 0.0° |
| C13 | C15 | C16 | H11 | 177.9° | 179.9° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.7° | 0.0° |
| C15 | C16 | C17 | C37 | 179.2° | 180.0° |
| C16 | C17 | C18 | C37 | 179.1° | 180.0° |
| C16 | C17 | C18 | C14 | 3.5° | 0.0° |
| C16 | C17 | C37 | C38 | 176.2° | 0.0° |
| C16 | C17 | C37 | C42 | 11.9° | 179.7° |
| C17 | C16 | C15 | H10 | 177.9° | 179.9° |
| C16 | C17 | C18 | H12 | 176.5° | 180.0° |
| C17 | C18 | C14 | H12 | 180.0° | 179.9° |
| C18 | C17 | C37 | C38 | 2.9° | 180.0° |
| C18 | C17 | C37 | C42 | 169.0° | 0.3° |
| C18 | C17 | C16 | H11 | 178.3° | 180.0° |
| C14 | C18 | C17 | C37 | 177.3° | 180.0° |
| O2 | C12 | N3 | C19 | 3.4° | 0.1° |
| N3 | C19 | C20 | C24 | 177.8° | 180.0° |
| N3 | C19 | C20 | C21 | 178.1° | 179.9° |
| N3 | C19 | C24 | C23 | 178.4° | 179.5° |
| N3 | C19 | C24 | N6 | 0.8° | 1.0° |
| N3 | C19 | C20 | H13 | 1.9° | 0.3° |
| C19 | C20 | C21 | H13 | 180.0° | 179.6° |
| C19 | C20 | C21 | C22 | 6.2° | 0.3° |
| C20 | C19 | C24 | C23 | 0.6° | 0.5° |
| C20 | C19 | C24 | N6 | 176.9° | 179.0° |
| C19 | C20 | C21 | H14 | 173.7° | 179.7° |
| C20 | C21 | C22 | H14 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 4.9° | 0.1° |
| C21 | C20 | C19 | C24 | 4.1° | 0.1° |
| C20 | C21 | C22 | CL1 | 174.0° | 179.9° |
| C21 | C22 | C23 | CL1 | 169.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.5° | 0.5° |
| C21 | C22 | C23 | C25 | 179.7° | 180.0° |
| C22 | C21 | C20 | H13 | 173.8° | 180.0° |
| C22 | C23 | C24 | C25 | 178.7° | 179.6° |
| C22 | C23 | C24 | C19 | 0.6° | 0.8° |
| C22 | C23 | C25 | N5 | 179.6° | 180.0° |
| C22 | C23 | C24 | N6 | 178.8° | 179.7° |
| C22 | C23 | C25 | N8 | 2.5° | 0.0° |
| C23 | C22 | C21 | H14 | 175.1° | 180.0° |
| C23 | C24 | C19 | N6 | 177.5° | 178.5° |
| C24 | C23 | C22 | CL1 | 170.5° | 179.5° |
| C24 | C23 | C25 | N5 | 2.0° | 0.5° |
| C23 | C24 | N6 | N5 | 1.7° | 0.7° |
| C24 | C23 | C25 | N8 | 175.9° | 179.6° |
| C23 | C24 | N6 | C32 | 167.2° | 178.7° |
| C19 | C24 | C23 | C25 | 178.1° | 179.6° |
| C19 | C24 | N6 | N5 | 179.5° | 179.4° |
| C19 | C24 | N6 | C32 | 15.0° | 0.0° |
| C24 | C19 | C20 | H13 | 175.9° | 179.7° |
| CL1 | C22 | C23 | C25 | 11.3° | 0.0° |
| CL1 | C22 | C21 | H14 | 6.0° | 0.0° |
| C23 | C25 | N5 | N8 | 178.0° | 179.9° |
| C23 | C25 | N5 | N6 | 3.0° | 0.1° |
| C25 | C23 | C24 | N6 | 0.1° | 0.7° |
| C23 | C25 | N8 | S1 | 179.0° | 180.0° |
| C23 | C25 | N8 | H15 | 59.3° | 0.0° |
| C25 | N5 | N6 | C24 | 2.9° | 0.4° |
| N5 | C25 | N8 | S1 | 1.3° | 0.1° |
| C25 | N5 | N6 | C32 | 170.2° | 179.0° |
| N5 | C25 | N8 | H15 | 123.0° | 179.9° |
| N5 | N6 | C24 | C32 | 165.5° | 179.4° |
| N6 | N5 | C25 | N8 | 175.0° | 180.0° |
| N5 | N6 | C32 | C33 | 84.5° | 80.7° |
| N5 | N6 | C32 | H21 | 154.9° | 39.3° |
| N5 | N6 | C32 | H22 | 36.2° | 159.3° |
| C24 | N6 | C32 | C33 | 110.6° | 98.6° |
| C24 | N6 | C32 | H21 | 10.0° | 141.4° |
| C24 | N6 | C32 | H22 | 128.7° | 21.4° |
| N1 | C26 | C27 | C34 | 175.7° | 180.0° |
| N1 | C26 | C27 | C28 | 3.5° | 0.0° |
| C26 | N1 | N7 | C28 | 1.6° | 0.5° |
| N1 | C26 | C34 | C35 | 169.0° | 163.1° |
| N1 | C26 | C27 | C36 | 179.2° | 180.0° |
| C26 | N1 | C1 | H1 | 38.1° | 150.0° |
| C26 | N1 | C1 | H2 | 157.3° | 30.0° |
| N1 | C26 | C34 | H23 | 72.3° | 78.0° |
| N1 | C26 | C34 | H24 | 50.4° | 44.2° |
| C26 | C27 | C28 | C36 | 173.3° | 179.9° |
| C26 | C27 | C28 | N7 | 2.7° | 0.3° |
| C27 | C26 | N1 | N7 | 3.3° | 0.3° |
| C26 | C27 | C28 | C29 | 173.2° | 179.8° |
| C27 | C26 | C34 | C35 | 4.7° | 16.9° |
| C26 | C27 | C36 | C35 | 12.4° | 17.0° |
| C27 | C26 | C34 | H23 | 114.0° | 102.0° |
| C27 | C26 | C34 | H24 | 123.4° | 135.8° |
| C26 | C27 | C36 | H27 | 106.4° | 135.8° |
| C26 | C27 | C36 | H28 | 131.3° | 101.9° |
| C27 | C28 | N7 | C29 | 176.3° | 179.6° |
| C27 | C28 | N7 | N1 | 0.7° | 0.4° |
| C27 | C28 | C29 | F3 | 107.9° | 174.5° |
| C27 | C28 | C29 | F4 | 126.9° | 54.5° |
| C27 | C28 | C29 | F5 | 8.2° | 65.5° |
| C28 | C27 | C26 | C34 | 179.2° | 180.0° |
| C28 | C27 | C36 | C35 | 174.5° | 163.1° |
| C28 | C27 | C36 | H27 | 66.7° | 44.3° |
| C28 | C27 | C36 | H28 | 55.6° | 78.0° |
| N7 | C28 | C29 | F3 | 67.7° | 4.9° |
| N7 | C28 | C29 | F4 | 57.6° | 125.0° |
| N7 | C28 | C29 | F5 | 176.3° | 115.0° |
| N7 | C28 | C27 | C36 | 176.0° | 179.6° |
| N1 | N7 | C28 | C29 | 175.6° | 180.0° |
| N7 | N1 | C26 | C34 | 177.3° | 179.7° |
| N7 | N1 | C1 | H1 | 136.4° | 30.4° |
| N7 | N1 | C1 | H2 | 17.2° | 150.3° |
| C28 | C29 | F3 | F4 | 127.5° | 120.0° |
| C28 | C29 | F3 | F5 | 121.4° | 120.0° |
| C28 | C29 | F4 | F5 | 123.4° | 120.0° |
| C29 | C28 | C27 | C36 | 0.1° | 0.1° |
| F3 | C29 | F4 | F5 | 110.9° | 120.0° |
| C25 | N8 | S1 | H15 | 121.7° | 180.0° |
| C25 | N8 | S1 | C30 | 178.3° | 65.0° |
| C25 | N8 | S1 | O3 | 64.5° | 178.9° |
| C25 | N8 | S1 | O4 | 61.1° | 51.1° |
| N8 | S1 | C30 | O3 | 112.4° | 111.7° |
| N8 | S1 | C30 | O4 | 117.2° | 111.6° |
| N8 | S1 | O3 | O4 | 120.4° | 116.8° |
| N8 | S1 | C30 | C31 | 127.7° | 180.0° |
| N8 | S1 | C30 | H17 | 111.6° | 60.0° |
| N8 | S1 | C30 | H16 | 7.0° | 60.0° |
| C30 | S1 | O3 | O4 | 128.6° | 131.5° |
| S1 | C30 | C31 | H17 | 120.7° | 120.0° |
| S1 | C30 | C31 | H16 | 120.7° | 120.0° |
| C30 | S1 | N8 | H15 | 60.0° | 115.0° |
| S1 | C30 | H17 | H16 | 118.0° | 120.0° |
| S1 | C30 | C31 | H20 | 180.0° | 60.0° |
| S1 | C30 | C31 | H19 | 60.0° | 60.0° |
| S1 | C30 | C31 | H18 | 60.0° | 180.0° |
| O3 | S1 | C30 | C31 | 15.3° | 68.3° |
| O3 | S1 | N8 | H15 | 173.8° | 1.1° |
| O3 | S1 | C30 | H17 | 135.9° | 171.7° |
| O3 | S1 | C30 | H16 | 105.4° | 51.6° |
| O4 | S1 | C30 | C31 | 115.1° | 68.3° |
| O4 | S1 | N8 | H15 | 60.6° | 129.0° |
| O4 | S1 | C30 | H17 | 5.5° | 51.6° |
| O4 | S1 | C30 | H16 | 124.2° | 171.7° |
| C31 | C30 | H17 | H16 | 118.0° | 120.0° |
| C30 | C31 | H20 | H19 | 120.0° | 120.0° |
| C30 | C31 | H20 | H18 | 120.0° | 120.0° |
| C30 | C31 | H19 | H18 | 120.0° | 120.0° |
| N6 | C32 | C33 | H21 | 120.7° | 120.0° |
| N6 | C32 | C33 | H22 | 120.6° | 120.0° |
| N6 | C32 | C33 | F6 | 65.9° | 65.7° |
| N6 | C32 | C33 | F7 | 50.8° | 174.3° |
| N6 | C32 | C33 | F8 | 172.6° | 54.2° |
| N6 | C32 | H21 | H22 | 118.0° | 120.1° |
| C32 | C33 | F6 | F7 | 120.0° | 120.0° |
| C32 | C33 | F6 | F8 | 122.1° | 120.0° |
| C32 | C33 | F7 | F8 | 122.5° | 120.0° |
| C33 | C32 | H21 | H22 | 118.0° | 120.0° |
| F6 | C33 | F7 | F8 | 117.9° | 120.0° |
| F6 | C33 | C32 | H21 | 54.8° | 54.3° |
| F6 | C33 | C32 | H22 | 173.5° | 174.2° |
| F7 | C33 | C32 | H21 | 171.4° | 65.8° |
| F7 | C33 | C32 | H22 | 69.9° | 54.2° |
| F8 | C33 | C32 | H21 | 66.7° | 174.2° |
| F8 | C33 | C32 | H22 | 52.0° | 65.8° |
| C26 | C34 | C35 | H23 | 118.7° | 118.9° |
| C26 | C34 | C35 | H24 | 118.7° | 118.9° |
| C26 | C34 | C35 | C36 | 12.3° | 25.8° |
| C34 | C26 | C27 | C36 | 5.1° | 0.0° |
| C26 | C34 | H23 | H24 | 123.8° | 122.2° |
| C26 | C34 | C35 | H25 | 132.2° | 143.9° |
| C26 | C34 | C35 | H26 | 107.6° | 92.5° |
| C34 | C35 | C36 | H25 | 119.9° | 118.2° |
| C34 | C35 | C36 | H26 | 119.9° | 118.2° |
| C34 | C35 | C36 | C27 | 15.2° | 25.8° |
| C35 | C34 | H23 | H24 | 123.8° | 122.2° |
| C34 | C35 | H25 | H26 | 120.3° | 123.7° |
| C34 | C35 | C36 | H27 | 103.7° | 144.6° |
| C34 | C35 | C36 | H28 | 134.0° | 93.2° |
| C35 | C36 | C27 | H27 | 118.8° | 118.8° |
| C35 | C36 | C27 | H28 | 118.9° | 118.9° |
| C36 | C35 | C34 | H23 | 106.3° | 93.2° |
| C36 | C35 | C34 | H24 | 131.0° | 144.6° |
| C36 | C35 | H25 | H26 | 120.2° | 123.8° |
| C35 | C36 | H27 | H28 | 123.3° | 122.2° |
| C27 | C36 | C35 | H25 | 135.1° | 143.9° |
| C27 | C36 | C35 | H26 | 104.8° | 92.4° |
| C27 | C36 | H27 | H28 | 123.3° | 122.3° |
| C17 | C37 | C38 | C42 | 172.2° | 179.7° |
| C17 | C37 | C38 | C39 | 179.0° | 180.0° |
| C17 | C37 | C42 | C41 | 178.4° | 179.7° |
| C37 | C17 | C16 | H11 | 0.8° | 0.0° |
| C37 | C17 | C18 | H12 | 2.6° | 0.0° |
| C17 | C37 | C38 | H29 | 1.0° | 0.1° |
| C17 | C37 | C42 | H31 | 1.6° | 0.0° |
| C37 | C38 | C39 | H29 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 3.9° | 0.1° |
| C38 | C37 | C42 | C41 | 6.2° | 0.6° |
| C37 | C38 | C39 | F9 | 175.8° | 180.0° |
| C38 | C37 | C42 | H31 | 173.8° | 179.7° |
| C38 | C39 | C40 | F9 | 179.8° | 179.9° |
| C38 | C39 | C40 | C41 | 0.2° | 0.1° |
| C39 | C38 | C37 | C42 | 6.8° | 0.3° |
| C38 | C39 | C40 | C43 | 179.9° | 180.0° |
| C39 | C40 | C41 | C43 | 180.0° | 179.8° |
| C39 | C40 | C41 | C42 | 0.5° | 0.4° |
| C39 | C40 | C43 | O5 | 112.2° | 180.0° |
| C40 | C39 | C38 | H29 | 176.1° | 180.0° |
| C39 | C40 | C41 | H30 | 179.5° | 179.9° |
| C39 | C40 | C43 | H32 | 67.8° | 0.1° |
| C40 | C41 | C42 | H30 | 180.0° | 179.7° |
| C40 | C41 | C42 | C37 | 2.7° | 0.6° |
| C41 | C40 | C39 | F9 | 179.6° | 180.0° |
| C41 | C40 | C43 | O5 | 67.8° | 0.1° |
| C40 | C41 | C42 | H31 | 177.3° | 179.7° |
| C41 | C40 | C43 | H32 | 112.2° | 180.0° |
| C41 | C42 | C37 | H31 | 180.0° | 179.7° |
| C42 | C41 | C40 | C43 | 179.5° | 179.8° |
| C42 | C37 | C38 | H29 | 173.2° | 179.8° |
| C37 | C42 | C41 | H30 | 177.3° | 179.7° |
| F9 | C39 | C40 | C43 | 0.4° | 0.1° |
| F9 | C39 | C38 | H29 | 4.2° | 0.1° |
| C40 | C43 | O5 | H32 | 180.0° | 179.9° |
| C43 | C40 | C41 | H30 | 0.5° | 0.1° |
| H5 | C5 | C3 | H4 | 175.9° | 65.0° |
| H6 | C5 | C3 | H4 | 65.0° | 175.0° |
| H10 | C15 | C16 | H11 | 2.1° | 0.1° |
| H13 | C20 | C21 | H14 | 6.3° | 0.1° |
| H3 | N2 | C3 | H4 | 169.5° | 145.0° |
| H17 | C30 | C31 | H20 | 59.3° | 180.0° |
| H17 | C30 | C31 | H19 | 179.3° | 60.0° |
| H17 | C30 | C31 | H18 | 60.7° | 60.0° |
| H16 | C30 | C31 | H20 | 59.3° | 60.0° |
| H16 | C30 | C31 | H19 | 60.7° | 180.0° |
| H16 | C30 | C31 | H18 | 179.3° | 60.0° |
| H20 | C31 | H19 | H18 | 119.9° | 120.0° |
| H23 | C34 | C35 | H25 | 13.6° | 25.0° |
| H23 | C34 | C35 | H26 | 133.8° | 148.6° |
| H24 | C34 | C35 | H25 | 109.1° | 97.2° |
| H24 | C34 | C35 | H26 | 11.1° | 26.4° |
| H25 | C35 | C36 | H27 | 16.2° | 97.2° |
| H25 | C35 | C36 | H28 | 106.1° | 25.0° |
| H26 | C35 | C36 | H27 | 136.4° | 26.4° |
| H26 | C35 | C36 | H28 | 14.1° | 148.6° |
| H30 | C41 | C42 | H31 | 2.7° | 0.0° |
