A1A27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | O3 | sing | 1.43Å | 1.41Å | |
| C13 | N5 | sing | 1.47Å | 1.45Å | |
| O3 | C11 | sing | 1.36Å | 1.40Å | |
| C11 | C10 | doub | 1.39Å | 1.54Å | Aromatic |
| C11 | C20 | sing | 1.39Å | 1.32Å | Aromatic |
| N5 | C20 | sing | 1.40Å | 1.46Å | |
| N5 | C14 | sing | 1.40Å | 1.47Å | |
| C10 | C9 | sing | 1.38Å | 1.32Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.54Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.53Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.31Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.33Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.54Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.52Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.53Å | Aromatic |
| C21 | C8 | sing | 1.39Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.47Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | N6 | sing | 1.47Å | 1.44Å | |
| F1 | C27 | sing | 1.35Å | 1.36Å | |
| C25 | N7 | sing | 1.47Å | 1.45Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| O1 | C6 | doub | 1.22Å | 1.18Å | |
| C37 | C22 | sing | 1.53Å | 1.48Å | |
| C23 | N6 | sing | 1.47Å | 1.43Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| N6 | C35 | sing | 1.47Å | 1.48Å | |
| N4 | C3 | sing | 1.40Å | 1.45Å | |
| N4 | C7 | sing | 1.35Å | 1.37Å | |
| C4 | C3 | sing | 1.39Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.35Å | Aromatic |
| N7 | C32 | sing | 1.34Å | 1.37Å | Aromatic |
| N7 | N9 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | N8 | doub | 1.31Å | 1.28Å | Aromatic |
| C24 | C26 | sing | 1.51Å | 1.53Å | |
| C24 | O4 | sing | 1.43Å | 1.39Å | |
| C6 | C5 | sing | 1.47Å | 1.55Å | |
| C6 | N3 | sing | 1.35Å | 1.48Å | |
| O2 | C7 | doub | 1.22Å | 1.38Å | |
| C27 | C28 | doub | 1.38Å | 1.32Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.53Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.47Å | Aromatic |
| C22 | N3 | sing | 1.47Å | 1.47Å | |
| C22 | C34 | sing | 1.53Å | 1.52Å | |
| N9 | C33 | doub | 1.31Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.82Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.46Å | |
| N8 | C33 | sing | 1.33Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.52Å | Aromatic |
| C26 | C31 | doub | 1.38Å | 1.31Å | Aromatic |
| C35 | C34 | sing | 1.53Å | 1.56Å | |
| C2 | S1 | sing | 1.76Å | 1.88Å | Aromatic |
| C2 | N2 | sing | 1.35Å | 1.41Å | |
| C1 | N2 | doub | 1.31Å | 1.32Å | |
| C1 | N1 | sing | 1.38Å | 1.45Å | |
| C31 | C30 | sing | 1.38Å | 1.53Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.32Å | Aromatic |
| C29 | F2 | sing | 1.35Å | 1.36Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å | |
| C32 | H26 | sing | 1.08Å | 1.08Å | |
| C33 | H27 | sing | 1.08Å | 1.08Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | O3 | 109.1° | 108.8° |
| C12 | C13 | N5 | 109.4° | 107.6° |
| C13 | C12 | H8 | 109.6° | 109.6° |
| C13 | C12 | H7 | 109.6° | 109.6° |
| C12 | C13 | H9 | 109.5° | 109.8° |
| C12 | C13 | H10 | 109.5° | 109.8° |
| C12 | O3 | C11 | 115.1° | 117.8° |
| O3 | C12 | H8 | 109.6° | 109.6° |
| O3 | C12 | H7 | 109.5° | 109.6° |
| C13 | N5 | C20 | 118.9° | 117.7° |
| C13 | N5 | C14 | 119.0° | 121.1° |
| N5 | C13 | H9 | 109.5° | 109.9° |
| N5 | C13 | H10 | 109.5° | 109.9° |
| O3 | C11 | C10 | 118.5° | 119.6° |
| O3 | C11 | C20 | 121.5° | 120.7° |
| C10 | C11 | C20 | 120.0° | 119.7° |
| C11 | C10 | C9 | 120.0° | 120.2° |
| C11 | C10 | H6 | 120.0° | 119.9° |
| C11 | C20 | N5 | 119.4° | 119.7° |
| C11 | C20 | C21 | 120.2° | 120.2° |
| C20 | N5 | C14 | 122.1° | 121.2° |
| N5 | C20 | C21 | 120.4° | 120.0° |
| N5 | C14 | C19 | 119.3° | 120.1° |
| N5 | C14 | C15 | 120.6° | 120.1° |
| C10 | C9 | C8 | 120.1° | 120.2° |
| C9 | C10 | H6 | 120.0° | 119.9° |
| C10 | C9 | H5 | 120.0° | 119.9° |
| C20 | C21 | C8 | 119.3° | 119.8° |
| C20 | C21 | H16 | 120.3° | 120.0° |
| C19 | C14 | C15 | 120.2° | 119.8° |
| C14 | C19 | C18 | 120.3° | 119.9° |
| C14 | C19 | H15 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C14 | C15 | H11 | 120.2° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.1° |
| C19 | C18 | H14 | 120.1° | 119.9° |
| C18 | C19 | H15 | 119.9° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C16 | C15 | H11 | 120.2° | 120.0° |
| C15 | C16 | H12 | 119.8° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.2° |
| C18 | C17 | H13 | 120.0° | 119.9° |
| C17 | C18 | H14 | 120.1° | 120.0° |
| C17 | C16 | H12 | 119.8° | 119.9° |
| C16 | C17 | H13 | 120.0° | 119.9° |
| C9 | C8 | C21 | 120.5° | 119.9° |
| C9 | C8 | N4 | 118.2° | 120.0° |
| C8 | C9 | H5 | 120.0° | 119.9° |
| C21 | C8 | N4 | 121.3° | 120.1° |
| C8 | C21 | H16 | 120.4° | 120.1° |
| C8 | N4 | C3 | 119.7° | 120.1° |
| C8 | N4 | C7 | 121.6° | 120.1° |
| C37 | C36 | N6 | 107.9° | 109.6° |
| C36 | C37 | C22 | 112.8° | 109.3° |
| C37 | C36 | H33 | 109.9° | 109.4° |
| C37 | C36 | H32 | 109.8° | 109.4° |
| C36 | C37 | H35 | 108.7° | 109.5° |
| C36 | C37 | H34 | 108.6° | 109.5° |
| C36 | N6 | C23 | 108.4° | 111.0° |
| C36 | N6 | C35 | 110.7° | 111.2° |
| N6 | C36 | H33 | 109.9° | 109.5° |
| N6 | C36 | H32 | 109.9° | 109.5° |
| F1 | C27 | C28 | 119.8° | 120.0° |
| F1 | C27 | C26 | 120.0° | 120.0° |
| N7 | C25 | C24 | 109.2° | 109.5° |
| C25 | N7 | C32 | 124.9° | 126.8° |
| C25 | N7 | N9 | 124.7° | 126.8° |
| N7 | C25 | H21 | 109.5° | 109.5° |
| N7 | C25 | H20 | 109.5° | 109.4° |
| C25 | C24 | C23 | 109.3° | 109.5° |
| C25 | C24 | C26 | 109.8° | 109.5° |
| C25 | C24 | O4 | 109.3° | 109.5° |
| C24 | C25 | H21 | 109.5° | 109.5° |
| C24 | C25 | H20 | 109.6° | 109.5° |
| O1 | C6 | C5 | 120.4° | 119.9° |
| O1 | C6 | N3 | 122.2° | 120.0° |
| C37 | C22 | N3 | 106.5° | 109.5° |
| C37 | C22 | C34 | 110.8° | 109.2° |
| C37 | C22 | H17 | 110.3° | 109.6° |
| C22 | C37 | H35 | 108.6° | 109.5° |
| C22 | C37 | H34 | 108.6° | 109.5° |
| N6 | C23 | C24 | 109.4° | 109.5° |
| C23 | N6 | C35 | 110.5° | 111.0° |
| N6 | C23 | H18 | 109.5° | 109.4° |
| N6 | C23 | H19 | 109.5° | 109.5° |
| C23 | C24 | C26 | 108.3° | 109.5° |
| C23 | C24 | O4 | 110.2° | 109.4° |
| C24 | C23 | H18 | 109.5° | 109.4° |
| C24 | C23 | H19 | 109.5° | 109.5° |
| N6 | C35 | C34 | 107.6° | 109.5° |
| N6 | C35 | H31 | 110.0° | 109.4° |
| N6 | C35 | H30 | 109.9° | 109.5° |
| C3 | N4 | C7 | 118.6° | 119.8° |
| N4 | C3 | C4 | 133.0° | 127.6° |
| N4 | C3 | C2 | 115.7° | 119.2° |
| N4 | C7 | O2 | 119.1° | 120.6° |
| N4 | C7 | C1 | 120.3° | 118.9° |
| C3 | C4 | C5 | 120.5° | 115.4° |
| C4 | C3 | C2 | 111.3° | 113.3° |
| C3 | C4 | H3 | 119.8° | 122.3° |
| C4 | C5 | C6 | 124.2° | 125.0° |
| C4 | C5 | S1 | 111.4° | 110.1° |
| C5 | C4 | H3 | 119.7° | 122.3° |
| C32 | N7 | N9 | 110.4° | 106.4° |
| N7 | C32 | N8 | 108.5° | 108.0° |
| N7 | C32 | H26 | 125.8° | 126.0° |
| N7 | N9 | C33 | 102.7° | 106.8° |
| C32 | N8 | C33 | 109.4° | 109.8° |
| N8 | C32 | H26 | 125.8° | 125.9° |
| C26 | C24 | O4 | 109.8° | 109.5° |
| C24 | C26 | C27 | 119.4° | 120.0° |
| C24 | C26 | C31 | 120.6° | 120.0° |
| C24 | O4 | H22 | 109.5° | 114.0° |
| C5 | C6 | N3 | 117.4° | 120.0° |
| C6 | C5 | S1 | 124.4° | 124.9° |
| C6 | N3 | C22 | 119.5° | 120.0° |
| C6 | N3 | H4 | 120.2° | 120.0° |
| O2 | C7 | C1 | 120.6° | 120.6° |
| C28 | C27 | C26 | 120.2° | 120.0° |
| C27 | C28 | C29 | 119.9° | 120.0° |
| C27 | C28 | H23 | 120.1° | 120.0° |
| C27 | C26 | C31 | 120.0° | 120.0° |
| C3 | C2 | S1 | 109.2° | 109.7° |
| C3 | C2 | N2 | 125.5° | 121.0° |
| N3 | C22 | C34 | 109.0° | 109.5° |
| N3 | C22 | H17 | 110.5° | 109.5° |
| C22 | N3 | H4 | 120.3° | 120.1° |
| C22 | C34 | C35 | 112.6° | 109.2° |
| C34 | C22 | H17 | 109.8° | 109.5° |
| C22 | C34 | H29 | 108.7° | 109.5° |
| C22 | C34 | H28 | 108.7° | 109.5° |
| N9 | C33 | N8 | 109.0° | 109.0° |
| N9 | C33 | H27 | 125.5° | 125.5° |
| C5 | S1 | C2 | 87.6° | 91.5° |
| C7 | C1 | N2 | 125.3° | 119.4° |
| C7 | C1 | N1 | 116.8° | 120.3° |
| N8 | C33 | H27 | 125.5° | 125.5° |
| C28 | C29 | C30 | 119.9° | 120.0° |
| C28 | C29 | F2 | 120.0° | 120.0° |
| C29 | C28 | H23 | 120.0° | 120.0° |
| C26 | C31 | C30 | 119.7° | 120.1° |
| C26 | C31 | H25 | 120.2° | 120.0° |
| C35 | C34 | H29 | 108.7° | 109.5° |
| C35 | C34 | H28 | 108.7° | 109.5° |
| C34 | C35 | H31 | 109.9° | 109.4° |
| C34 | C35 | H30 | 109.9° | 109.5° |
| S1 | C2 | N2 | 125.4° | 129.3° |
| C2 | N2 | C1 | 114.5° | 121.7° |
| N2 | C1 | N1 | 117.8° | 120.2° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C31 | C30 | C29 | 120.2° | 120.0° |
| C31 | C30 | H24 | 119.9° | 120.0° |
| C30 | C31 | H25 | 120.1° | 119.9° |
| C30 | C29 | F2 | 120.1° | 120.0° |
| C29 | C30 | H24 | 119.9° | 120.0° |
| H8 | C12 | H7 | 109.5° | 109.7° |
| H9 | C13 | H10 | 109.5° | 109.9° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H21 | C25 | H20 | 109.5° | 109.5° |
| H29 | C34 | H28 | 109.5° | 109.5° |
| H31 | C35 | H30 | 109.5° | 109.5° |
| H33 | C36 | H32 | 109.5° | 109.5° |
| H35 | C37 | H34 | 109.5° | 109.6° |
| H2 | N1 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | O3 | H8 | 119.9° | 119.8° |
| C13 | C12 | O3 | H7 | 119.9° | 119.8° |
| C12 | C13 | N5 | H9 | 120.0° | 119.5° |
| C12 | C13 | N5 | H10 | 120.0° | 119.5° |
| C13 | C12 | O3 | C11 | 55.2° | 49.4° |
| C12 | C13 | N5 | C20 | 30.2° | 42.1° |
| C12 | C13 | N5 | C14 | 149.5° | 138.0° |
| C13 | C12 | H8 | H7 | 120.2° | 120.4° |
| C12 | C13 | H9 | H10 | 120.1° | 120.8° |
| O3 | C12 | C13 | N5 | 55.1° | 58.2° |
| C12 | O3 | C11 | C10 | 152.1° | 159.8° |
| C12 | O3 | C11 | C20 | 28.1° | 20.3° |
| O3 | C12 | H8 | H7 | 120.2° | 120.4° |
| O3 | C12 | C13 | H9 | 64.9° | 61.4° |
| O3 | C12 | C13 | H10 | 175.0° | 177.7° |
| C13 | N5 | C20 | C11 | 3.1° | 14.0° |
| C13 | N5 | C20 | C14 | 179.7° | 179.9° |
| C13 | N5 | C20 | C21 | 176.8° | 166.2° |
| C13 | N5 | C14 | C19 | 80.7° | 112.7° |
| C13 | N5 | C14 | C15 | 98.6° | 67.0° |
| N5 | C13 | C12 | H8 | 64.9° | 61.6° |
| N5 | C13 | C12 | H7 | 175.0° | 178.0° |
| N5 | C13 | H9 | H10 | 120.0° | 121.0° |
| O3 | C11 | C10 | C20 | 179.8° | 179.9° |
| O3 | C11 | C20 | N5 | 0.1° | 0.6° |
| O3 | C11 | C10 | C9 | 180.0° | 179.7° |
| O3 | C11 | C20 | C21 | 179.8° | 179.6° |
| O3 | C11 | C10 | H6 | 0.1° | 0.6° |
| C11 | O3 | C12 | H8 | 64.8° | 70.4° |
| C11 | O3 | C12 | H7 | 175.1° | 169.2° |
| C10 | C11 | C20 | N5 | 179.8° | 179.6° |
| C11 | C10 | C9 | H6 | 180.0° | 179.8° |
| C10 | C11 | C20 | C21 | 0.1° | 0.3° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H5 | 179.8° | 179.8° |
| C11 | C20 | N5 | C21 | 179.9° | 179.9° |
| C11 | C20 | N5 | C14 | 176.6° | 166.1° |
| C20 | C11 | C10 | C9 | 0.3° | 0.2° |
| C11 | C20 | C21 | C8 | 0.2° | 0.2° |
| C20 | C11 | C10 | H6 | 179.7° | 179.6° |
| C11 | C20 | C21 | H16 | 179.8° | 179.8° |
| C20 | N5 | C14 | C19 | 98.9° | 67.3° |
| C20 | N5 | C14 | C15 | 81.7° | 112.9° |
| N5 | C20 | C21 | C8 | 179.9° | 179.6° |
| C20 | N5 | C13 | H9 | 89.8° | 77.4° |
| C20 | N5 | C13 | H10 | 150.2° | 161.6° |
| N5 | C20 | C21 | H16 | 0.1° | 0.3° |
| C14 | N5 | C20 | C21 | 3.5° | 13.8° |
| N5 | C14 | C19 | C15 | 179.4° | 179.7° |
| N5 | C14 | C19 | C18 | 179.5° | 179.7° |
| N5 | C14 | C15 | C16 | 179.8° | 179.7° |
| C14 | N5 | C13 | H9 | 90.5° | 102.5° |
| C14 | N5 | C13 | H10 | 29.5° | 18.5° |
| N5 | C14 | C15 | H11 | 0.2° | 0.2° |
| N5 | C14 | C19 | H15 | 0.4° | 0.3° |
| C10 | C9 | C8 | H5 | 180.0° | 179.7° |
| C10 | C9 | C8 | C21 | 0.1° | 0.0° |
| C10 | C9 | C8 | N4 | 179.8° | 179.9° |
| C20 | C21 | C8 | C9 | 0.3° | 0.0° |
| C20 | C21 | C8 | H16 | 180.0° | 180.0° |
| C20 | C21 | C8 | N4 | 180.0° | 180.0° |
| C14 | C19 | C18 | H15 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C14 | C15 | H11 | 179.6° | 180.0° |
| C14 | C19 | C18 | H14 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H12 | 179.5° | 180.0° |
| C15 | C14 | C19 | H15 | 179.8° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H13 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | H13 | 179.7° | 180.0° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | H12 | 179.7° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C16 | C15 | H11 | 179.5° | 180.0° |
| C16 | C17 | C18 | H14 | 179.9° | 180.0° |
| C9 | C8 | C21 | N4 | 179.7° | 179.9° |
| C9 | C8 | N4 | C3 | 85.0° | 68.3° |
| C9 | C8 | N4 | C7 | 94.3° | 111.7° |
| C8 | C9 | C10 | H6 | 179.8° | 179.7° |
| C9 | C8 | C21 | H16 | 179.7° | 180.0° |
| C21 | C8 | N4 | C3 | 94.7° | 111.8° |
| C21 | C8 | N4 | C7 | 86.1° | 68.2° |
| C21 | C8 | C9 | H5 | 179.9° | 179.7° |
| C8 | N4 | C3 | C7 | 179.3° | 179.9° |
| C8 | N4 | C3 | C4 | 0.6° | 0.0° |
| C8 | N4 | C7 | O2 | 0.7° | 0.0° |
| C8 | N4 | C3 | C2 | 179.7° | 179.8° |
| C8 | N4 | C7 | C1 | 179.6° | 180.0° |
| N4 | C8 | C21 | H16 | 0.0° | 0.1° |
| N4 | C8 | C9 | H5 | 0.2° | 0.4° |
| C37 | C36 | N6 | H33 | 119.8° | 120.0° |
| C37 | C36 | N6 | H32 | 119.7° | 120.0° |
| C36 | C37 | C22 | H35 | 120.5° | 120.0° |
| C36 | C37 | C22 | H34 | 120.5° | 119.9° |
| C37 | C36 | N6 | C23 | 171.8° | 174.2° |
| C37 | C36 | N6 | C35 | 66.8° | 61.7° |
| C36 | C37 | C22 | N3 | 169.5° | 177.5° |
| C36 | C37 | C22 | C34 | 51.1° | 57.6° |
| C36 | C37 | C22 | H17 | 70.6° | 62.3° |
| C37 | C36 | H33 | H32 | 120.7° | 119.9° |
| C36 | C37 | H35 | H34 | 118.5° | 120.1° |
| N6 | C36 | C37 | C22 | 60.3° | 59.2° |
| C36 | N6 | C23 | C35 | 121.5° | 124.2° |
| C36 | N6 | C23 | C24 | 157.2° | 162.4° |
| C36 | N6 | C35 | C34 | 63.1° | 61.8° |
| C36 | N6 | C23 | H18 | 82.8° | 42.4° |
| C36 | N6 | C23 | H19 | 37.2° | 77.6° |
| C36 | N6 | C35 | H31 | 56.5° | 178.3° |
| C36 | N6 | C35 | H30 | 177.2° | 58.2° |
| N6 | C36 | H33 | H32 | 120.7° | 120.0° |
| N6 | C36 | C37 | H35 | 60.1° | 179.1° |
| N6 | C36 | C37 | H34 | 179.2° | 60.7° |
| F1 | C27 | C26 | C24 | 0.1° | 0.0° |
| F1 | C27 | C28 | C26 | 180.0° | 180.0° |
| F1 | C27 | C28 | C29 | 180.0° | 180.0° |
| F1 | C27 | C26 | C31 | 180.0° | 179.8° |
| F1 | C27 | C28 | H23 | 0.0° | 0.0° |
| N7 | C25 | C24 | H21 | 119.9° | 120.0° |
| N7 | C25 | C24 | H20 | 120.0° | 120.0° |
| N7 | C25 | C24 | C23 | 170.8° | 175.0° |
| C25 | N7 | C32 | N9 | 179.9° | 180.0° |
| C25 | N7 | C32 | N8 | 179.9° | 180.0° |
| N7 | C25 | C24 | C26 | 52.1° | 55.0° |
| N7 | C25 | C24 | O4 | 68.5° | 65.0° |
| C25 | N7 | N9 | C33 | 179.9° | 179.8° |
| N7 | C25 | H21 | H20 | 120.1° | 120.0° |
| C25 | N7 | C32 | H26 | 0.1° | 0.3° |
| C25 | C24 | C23 | N6 | 128.5° | 53.8° |
| C25 | C24 | C23 | C26 | 119.6° | 120.0° |
| C25 | C24 | C23 | O4 | 120.2° | 120.0° |
| C24 | C25 | N7 | C32 | 91.3° | 125.0° |
| C24 | C25 | N7 | N9 | 88.6° | 55.0° |
| C25 | C24 | C26 | O4 | 120.2° | 120.0° |
| C25 | C24 | C26 | C27 | 62.4° | 59.8° |
| C25 | C24 | C26 | C31 | 117.6° | 120.0° |
| C25 | C24 | C23 | H18 | 111.5° | 66.1° |
| C25 | C24 | C23 | H19 | 8.5° | 173.9° |
| C24 | C25 | H21 | H20 | 120.1° | 120.0° |
| C25 | C24 | O4 | H22 | 180.0° | 180.0° |
| O1 | C6 | C5 | C4 | 40.0° | 0.1° |
| O1 | C6 | C5 | N3 | 179.6° | 179.9° |
| O1 | C6 | N3 | C22 | 0.5° | 0.1° |
| O1 | C6 | C5 | S1 | 141.2° | 180.0° |
| O1 | C6 | N3 | H4 | 179.5° | 180.0° |
| C37 | C22 | N3 | C6 | 68.6° | 85.3° |
| C37 | C22 | N3 | C34 | 119.6° | 119.7° |
| C37 | C22 | N3 | H17 | 119.7° | 120.2° |
| C37 | C22 | C34 | H17 | 122.1° | 120.0° |
| C37 | C22 | C34 | C35 | 47.8° | 57.7° |
| C37 | C22 | C34 | H29 | 72.7° | 62.3° |
| C37 | C22 | C34 | H28 | 168.2° | 177.6° |
| C22 | C37 | C36 | H33 | 59.4° | 60.9° |
| C22 | C37 | C36 | H32 | 179.9° | 179.2° |
| C22 | C37 | H35 | H34 | 118.5° | 120.1° |
| C37 | C22 | N3 | H4 | 111.4° | 94.7° |
| N6 | C23 | C24 | H18 | 120.0° | 119.9° |
| N6 | C23 | C24 | H19 | 120.0° | 120.0° |
| N6 | C23 | C24 | C26 | 111.9° | 173.9° |
| N6 | C23 | C24 | O4 | 8.3° | 66.1° |
| C23 | N6 | C35 | C34 | 176.7° | 174.1° |
| N6 | C23 | H18 | H19 | 120.1° | 120.0° |
| C23 | N6 | C35 | H31 | 63.6° | 54.2° |
| C23 | N6 | C35 | H30 | 57.0° | 65.8° |
| C23 | N6 | C36 | H33 | 68.4° | 65.8° |
| C23 | N6 | C36 | H32 | 52.1° | 54.2° |
| C24 | C23 | N6 | C35 | 81.3° | 73.5° |
| C23 | C24 | C26 | O4 | 120.4° | 120.0° |
| C23 | C24 | C26 | C27 | 57.0° | 60.3° |
| C23 | C24 | C26 | C31 | 123.1° | 119.9° |
| C24 | C23 | H18 | H19 | 120.0° | 120.0° |
| C23 | C24 | C25 | H21 | 69.3° | 55.0° |
| C23 | C24 | C25 | H20 | 50.8° | 65.0° |
| C23 | C24 | O4 | H22 | 59.8° | 60.1° |
| N6 | C35 | C34 | C22 | 52.8° | 59.2° |
| N6 | C35 | C34 | H31 | 119.7° | 120.0° |
| N6 | C35 | C34 | H30 | 119.7° | 120.0° |
| C35 | N6 | C23 | H18 | 38.7° | 166.6° |
| C35 | N6 | C23 | H19 | 158.7° | 46.6° |
| N6 | C35 | C34 | H29 | 67.7° | 60.7° |
| N6 | C35 | C34 | H28 | 173.3° | 179.2° |
| N6 | C35 | H31 | H30 | 120.9° | 120.0° |
| C35 | N6 | C36 | H33 | 53.0° | 58.3° |
| C35 | N6 | C36 | H32 | 173.5° | 178.3° |
| N4 | C3 | C4 | C2 | 179.7° | 179.8° |
| N4 | C3 | C4 | C5 | 179.9° | 179.8° |
| C3 | N4 | C7 | O2 | 180.0° | 180.0° |
| C3 | N4 | C7 | C1 | 0.3° | 0.1° |
| N4 | C3 | C2 | S1 | 179.8° | 179.8° |
| N4 | C3 | C2 | N2 | 0.4° | 0.5° |
| N4 | C3 | C4 | H3 | 0.1° | 0.3° |
| C7 | N4 | C3 | C4 | 179.9° | 179.9° |
| N4 | C7 | O2 | C1 | 179.7° | 180.0° |
| C7 | N4 | C3 | C2 | 0.4° | 0.3° |
| N4 | C7 | C1 | N2 | 0.1° | 0.0° |
| N4 | C7 | C1 | N1 | 179.9° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C3 | C4 | C5 | S1 | 0.6° | 0.1° |
| C4 | C3 | C2 | S1 | 0.0° | 0.0° |
| C4 | C3 | C2 | N2 | 179.8° | 179.7° |
| C4 | C5 | C6 | S1 | 178.8° | 179.9° |
| C4 | C5 | C6 | N3 | 139.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | S1 | C2 | 0.5° | 0.0° |
| N7 | C32 | N8 | H26 | 180.0° | 179.8° |
| C32 | N7 | N9 | C33 | 0.0° | 0.2° |
| N7 | C32 | N8 | C33 | 0.0° | 0.2° |
| C32 | N7 | C25 | H21 | 148.8° | 5.0° |
| C32 | N7 | C25 | H20 | 28.7° | 115.0° |
| N9 | N7 | C32 | N8 | 0.0° | 0.0° |
| N7 | N9 | C33 | N8 | 0.0° | 0.3° |
| N9 | N7 | C25 | H21 | 31.3° | 175.0° |
| N9 | N7 | C25 | H20 | 151.4° | 65.0° |
| N9 | N7 | C32 | H26 | 180.0° | 179.8° |
| N7 | N9 | C33 | H27 | 180.0° | 180.0° |
| C32 | N8 | C33 | N9 | 0.0° | 0.3° |
| C32 | N8 | C33 | H27 | 180.0° | 180.0° |
| C24 | C26 | C27 | C28 | 179.9° | 180.0° |
| C24 | C26 | C27 | C31 | 179.9° | 179.8° |
| C24 | C26 | C31 | C30 | 179.9° | 179.8° |
| C26 | C24 | C23 | H18 | 8.1° | 54.0° |
| C26 | C24 | C23 | H19 | 128.2° | 66.1° |
| C26 | C24 | C25 | H21 | 172.0° | 65.0° |
| C26 | C24 | C25 | H20 | 67.9° | 175.0° |
| C24 | C26 | C31 | H25 | 0.1° | 0.0° |
| C26 | C24 | O4 | H22 | 59.5° | 59.9° |
| O4 | C24 | C26 | C27 | 177.4° | 179.8° |
| O4 | C24 | C26 | C31 | 2.7° | 0.0° |
| O4 | C24 | C23 | H18 | 128.3° | 174.0° |
| O4 | C24 | C23 | H19 | 111.7° | 53.9° |
| O4 | C24 | C25 | H21 | 51.5° | 175.0° |
| O4 | C24 | C25 | H20 | 171.6° | 54.9° |
| C5 | C6 | N3 | C22 | 179.1° | 180.0° |
| C6 | C5 | S1 | C2 | 179.4° | 180.0° |
| C6 | C5 | C4 | H3 | 0.5° | 0.1° |
| C5 | C6 | N3 | H4 | 0.8° | 0.0° |
| C6 | N3 | C22 | H4 | 180.0° | 180.0° |
| C6 | N3 | C22 | C34 | 171.8° | 155.0° |
| N3 | C6 | C5 | S1 | 39.1° | 0.1° |
| C6 | N3 | C22 | H17 | 51.1° | 34.9° |
| O2 | C7 | C1 | N2 | 179.9° | 180.0° |
| O2 | C7 | C1 | N1 | 0.2° | 0.3° |
| C27 | C28 | C29 | H23 | 180.0° | 179.9° |
| C28 | C27 | C26 | C31 | 0.0° | 0.2° |
| C27 | C28 | C29 | C30 | 0.0° | 0.0° |
| C27 | C28 | C29 | F2 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C27 | C26 | C31 | C30 | 0.0° | 0.4° |
| C26 | C27 | C28 | H23 | 180.0° | 179.9° |
| C27 | C26 | C31 | H25 | 180.0° | 179.8° |
| C3 | C2 | S1 | C5 | 0.3° | 0.0° |
| C3 | C2 | S1 | N2 | 179.9° | 179.6° |
| C3 | C2 | N2 | C1 | 0.2° | 0.5° |
| C2 | C3 | C4 | H3 | 179.6° | 180.0° |
| N3 | C22 | C34 | H17 | 121.1° | 120.1° |
| N3 | C22 | C34 | C35 | 164.6° | 177.6° |
| N3 | C22 | C34 | H29 | 44.2° | 57.7° |
| N3 | C22 | C34 | H28 | 74.9° | 62.5° |
| N3 | C22 | C37 | H35 | 49.0° | 62.5° |
| N3 | C22 | C37 | H34 | 70.0° | 57.6° |
| C22 | C34 | C35 | H29 | 120.5° | 119.9° |
| C22 | C34 | C35 | H28 | 120.5° | 120.0° |
| C22 | C34 | H29 | H28 | 118.6° | 120.1° |
| C22 | C34 | C35 | H31 | 66.9° | 179.2° |
| C22 | C34 | C35 | H30 | 172.5° | 60.8° |
| C34 | C22 | C37 | H35 | 69.4° | 177.6° |
| C34 | C22 | C37 | H34 | 171.6° | 62.3° |
| C34 | C22 | N3 | H4 | 8.2° | 25.0° |
| N9 | C33 | N8 | H27 | 180.0° | 179.7° |
| C5 | S1 | C2 | N2 | 179.6° | 179.6° |
| S1 | C5 | C4 | H3 | 179.4° | 180.0° |
| C7 | C1 | N2 | C2 | 0.1° | 0.3° |
| C7 | C1 | N2 | N1 | 179.9° | 179.7° |
| C7 | C1 | N1 | H2 | 180.0° | 179.8° |
| C7 | C1 | N1 | H1 | 0.1° | 0.4° |
| C33 | N8 | C32 | H26 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.0° | 0.3° |
| C28 | C29 | C30 | F2 | 180.0° | 179.9° |
| C28 | C29 | C30 | H24 | 180.0° | 179.9° |
| C26 | C31 | C30 | H25 | 180.0° | 179.8° |
| C26 | C31 | C30 | C29 | 0.0° | 0.5° |
| C26 | C31 | C30 | H24 | 180.0° | 179.7° |
| C35 | C34 | C22 | H17 | 74.3° | 62.3° |
| C35 | C34 | H29 | H28 | 118.6° | 120.1° |
| C34 | C35 | H31 | H30 | 120.8° | 120.0° |
| S1 | C2 | N2 | C1 | 180.0° | 179.9° |
| C2 | N2 | C1 | N1 | 180.0° | 179.9° |
| N2 | C1 | N1 | H2 | 0.0° | 0.1° |
| N2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C1 | N1 | H2 | H1 | 179.9° | 179.9° |
| C31 | C30 | C29 | H24 | 180.0° | 179.8° |
| C31 | C30 | C29 | F2 | 180.0° | 179.8° |
| C30 | C29 | C28 | H23 | 180.0° | 180.0° |
| C29 | C30 | C31 | H25 | 180.0° | 179.7° |
| F2 | C29 | C28 | H23 | 0.0° | 0.1° |
| F2 | C29 | C30 | H24 | 0.0° | 0.0° |
| H6 | C10 | C9 | H5 | 0.2° | 0.0° |
| H8 | C12 | C13 | H9 | 175.1° | 178.9° |
| H8 | C12 | C13 | H10 | 55.1° | 58.0° |
| H7 | C12 | C13 | H9 | 55.0° | 58.4° |
| H7 | C12 | C13 | H10 | 65.1° | 62.5° |
| H11 | C15 | C16 | H12 | 0.5° | 0.0° |
| H12 | C16 | C17 | H13 | 0.3° | 0.0° |
| H13 | C17 | C18 | H14 | 0.1° | 0.0° |
| H14 | C18 | C19 | H15 | 0.0° | 0.0° |
| H17 | C22 | C34 | H29 | 165.2° | 177.7° |
| H17 | C22 | C34 | H28 | 46.2° | 57.6° |
| H17 | C22 | C37 | H35 | 168.9° | 57.6° |
| H17 | C22 | C37 | H34 | 49.9° | 177.8° |
| H17 | C22 | N3 | H4 | 128.9° | 145.1° |
| H24 | C30 | C31 | H25 | 0.0° | 0.0° |
| H29 | C34 | C35 | H31 | 172.6° | 59.3° |
| H29 | C34 | C35 | H30 | 52.0° | 179.3° |
| H28 | C34 | C35 | H31 | 53.6° | 60.9° |
| H28 | C34 | C35 | H30 | 67.0° | 59.1° |
| H33 | C36 | C37 | H35 | 179.9° | 59.1° |
| H33 | C36 | C37 | H34 | 61.1° | 179.2° |
| H32 | C36 | C37 | H35 | 59.6° | 60.9° |
| H32 | C36 | C37 | H34 | 59.4° | 59.3° |
