XZM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| O3 | S3 | doub | 1.42Å | 1.43Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C11 | sing | 1.48Å | 1.51Å | |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.38Å | 1.36Å | |
| O2 | C21 | doub | 1.22Å | 1.23Å | |
| N4 | C10 | doub | 1.29Å | 1.30Å | Aromatic |
| N4 | C20 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C11 | sing | 1.35Å | 1.38Å | |
| N2 | C12 | sing | 1.38Å | 1.38Å | |
| C10 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C21 | C20 | sing | 1.47Å | 1.47Å | |
| C21 | N5 | sing | 1.35Å | 1.38Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| N3 | C12 | doub | 1.29Å | 1.30Å | Aromatic |
| N3 | C14 | sing | 1.35Å | 1.40Å | Aromatic |
| N5 | S3 | sing | 1.66Å | 1.61Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C29 | C28 | sing | 1.53Å | 1.56Å | |
| C29 | S4 | sing | 1.81Å | 1.81Å | |
| S3 | C22 | sing | 1.76Å | 1.76Å | |
| S3 | O4 | doub | 1.42Å | 1.43Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| S2 | C19 | sing | 1.76Å | 1.70Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C28 | C36 | sing | 1.53Å | 1.53Å | |
| C28 | N6 | sing | 1.46Å | 1.46Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | N7 | sing | 1.47Å | 1.49Å | |
| C37 | N7 | sing | 1.47Å | 1.47Å | |
| C37 | C36 | sing | 1.53Å | 1.53Å | |
| S4 | C30 | sing | 1.76Å | 1.77Å | |
| C30 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | C13 | sing | 1.76Å | 1.74Å | Aromatic |
| C25 | N6 | sing | 1.40Å | 1.38Å | |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C39 | O5 | sing | 1.43Å | 1.43Å | |
| C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C41 | sing | 1.47Å | 1.49Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | S5 | sing | 1.76Å | 1.76Å | |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| O5 | C40 | sing | 1.43Å | 1.45Å | |
| C41 | C40 | sing | 1.53Å | 1.52Å | |
| S5 | O6 | doub | 1.42Å | 1.44Å | |
| S5 | C42 | sing | 1.81Å | 1.84Å | |
| S5 | O7 | doub | 1.42Å | 1.43Å | |
| F1 | C42 | sing | 1.40Å | 1.33Å | |
| F2 | C42 | sing | 1.40Å | 1.34Å | |
| C42 | F3 | sing | 1.40Å | 1.33Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.08Å | 1.08Å | |
| C32 | H25 | sing | 1.08Å | 1.08Å | |
| C33 | H26 | sing | 1.08Å | 1.08Å | |
| C34 | H27 | sing | 1.08Å | 1.08Å | |
| C35 | H28 | sing | 1.08Å | 1.08Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.09Å | 1.10Å | |
| C39 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | H38 | sing | 1.09Å | 1.10Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.4° | 120.0° |
| C1 | C6 | C5 | 120.8° | 120.7° |
| C1 | C6 | H1 | 119.6° | 119.7° |
| C6 | C1 | H10 | 119.8° | 120.0° |
| C1 | C2 | C3 | 119.9° | 119.7° |
| C2 | C1 | H10 | 119.8° | 120.0° |
| C1 | C2 | H11 | 120.0° | 120.1° |
| C6 | C5 | C9 | 119.8° | 118.4° |
| C6 | C5 | C4 | 119.4° | 119.9° |
| C5 | C6 | H1 | 119.6° | 119.7° |
| C9 | C8 | N1 | 111.2° | 108.5° |
| C8 | C9 | C5 | 111.2° | 110.0° |
| C9 | C8 | H4 | 109.0° | 109.6° |
| C9 | C8 | H5 | 109.0° | 109.6° |
| C8 | C9 | H12 | 109.0° | 109.4° |
| C8 | C9 | H13 | 109.1° | 109.4° |
| C8 | N1 | C7 | 121.9° | 110.2° |
| C8 | N1 | C10 | 121.1° | 111.0° |
| N1 | C8 | H4 | 109.0° | 109.7° |
| N1 | C8 | H5 | 109.0° | 109.6° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | C11 | 118.1° | 120.0° |
| C3 | C2 | H11 | 120.0° | 120.2° |
| C9 | C5 | C4 | 120.8° | 121.7° |
| C5 | C9 | H12 | 109.0° | 109.4° |
| C5 | C9 | H13 | 109.0° | 109.4° |
| C5 | C4 | C3 | 119.7° | 119.7° |
| C5 | C4 | C7 | 121.0° | 121.9° |
| O3 | S3 | N5 | 109.2° | 106.4° |
| O3 | S3 | C22 | 107.1° | 106.4° |
| O3 | S3 | O4 | 119.5° | 123.1° |
| C4 | C3 | C11 | 121.4° | 120.0° |
| C3 | C4 | C7 | 119.2° | 118.4° |
| C3 | C11 | N2 | 117.8° | 119.9° |
| C3 | C11 | O1 | 121.3° | 120.0° |
| C4 | C7 | N1 | 114.3° | 110.5° |
| C4 | C7 | H2 | 108.3° | 109.3° |
| C4 | C7 | H3 | 108.3° | 109.3° |
| C7 | N1 | C10 | 116.4° | 111.0° |
| N1 | C7 | H2 | 108.3° | 109.2° |
| N1 | C7 | H3 | 108.3° | 109.3° |
| N1 | C10 | N4 | 124.9° | 125.2° |
| N1 | C10 | S2 | 119.8° | 125.2° |
| O2 | C21 | C20 | 122.7° | 120.0° |
| O2 | C21 | N5 | 123.7° | 120.0° |
| C10 | N4 | C20 | 109.3° | 116.9° |
| N4 | C10 | S2 | 115.3° | 109.6° |
| N4 | C20 | C21 | 120.4° | 122.5° |
| N4 | C20 | C19 | 116.1° | 115.0° |
| C11 | N2 | C12 | 122.0° | 119.9° |
| N2 | C11 | O1 | 120.9° | 120.1° |
| C11 | N2 | H14 | 119.0° | 120.1° |
| N2 | C12 | N3 | 121.9° | 124.8° |
| N2 | C12 | S1 | 121.0° | 124.8° |
| C12 | N2 | H14 | 119.0° | 120.0° |
| C10 | S2 | C19 | 89.1° | 90.2° |
| C20 | C21 | N5 | 113.6° | 120.0° |
| C21 | C20 | C19 | 123.4° | 122.5° |
| C21 | N5 | S3 | 122.3° | 120.0° |
| C21 | N5 | H18 | 118.9° | 120.0° |
| C24 | C23 | C22 | 119.6° | 120.1° |
| C23 | C24 | C25 | 120.4° | 119.9° |
| C23 | C24 | H8 | 119.8° | 120.0° |
| C24 | C23 | H19 | 120.2° | 120.0° |
| C23 | C22 | S3 | 120.4° | 119.9° |
| C23 | C22 | C27 | 121.1° | 120.1° |
| C22 | C23 | H19 | 120.2° | 119.9° |
| C20 | C19 | S2 | 110.1° | 108.3° |
| C20 | C19 | H17 | 124.9° | 125.8° |
| C12 | N3 | C14 | 109.8° | 117.9° |
| N3 | C12 | S1 | 116.9° | 110.4° |
| N3 | C14 | C18 | 125.4° | 128.8° |
| N3 | C14 | C13 | 115.2° | 112.9° |
| N5 | S3 | C22 | 103.9° | 107.2° |
| N5 | S3 | O4 | 108.0° | 106.4° |
| S3 | N5 | H18 | 118.8° | 120.0° |
| C24 | C25 | N6 | 123.1° | 120.1° |
| C24 | C25 | C26 | 118.4° | 119.8° |
| C25 | C24 | H8 | 119.8° | 120.1° |
| C12 | S1 | C13 | 88.5° | 90.4° |
| C28 | C29 | S4 | 114.0° | 109.5° |
| C29 | C28 | C36 | 110.6° | 109.5° |
| C29 | C28 | N6 | 110.6° | 109.4° |
| C29 | C28 | H9 | 108.4° | 109.5° |
| C28 | C29 | H22 | 108.3° | 109.5° |
| C28 | C29 | H23 | 108.3° | 109.5° |
| C29 | S4 | C30 | 103.7° | 103.0° |
| S4 | C29 | H22 | 108.3° | 109.5° |
| S4 | C29 | H23 | 108.3° | 109.4° |
| C22 | S3 | O4 | 108.1° | 106.4° |
| S3 | C22 | C27 | 118.5° | 120.0° |
| C32 | C31 | C30 | 119.8° | 119.9° |
| C31 | C32 | C33 | 120.3° | 120.0° |
| C32 | C31 | H24 | 120.1° | 120.0° |
| C31 | C32 | H25 | 119.9° | 120.0° |
| C31 | C30 | S4 | 123.9° | 120.1° |
| C31 | C30 | C35 | 119.9° | 119.9° |
| C30 | C31 | H24 | 120.1° | 120.1° |
| S2 | C19 | H17 | 124.9° | 125.9° |
| C32 | C33 | C34 | 119.8° | 120.2° |
| C33 | C32 | H25 | 119.9° | 120.0° |
| C32 | C33 | H26 | 120.1° | 119.9° |
| C22 | C27 | C26 | 119.3° | 120.1° |
| C22 | C27 | H20 | 120.3° | 119.9° |
| C18 | C14 | C13 | 119.4° | 118.3° |
| C14 | C18 | C17 | 119.5° | 120.5° |
| C14 | C18 | H16 | 120.3° | 119.7° |
| C14 | C13 | S1 | 109.7° | 108.4° |
| C14 | C13 | C15 | 121.1° | 120.4° |
| C18 | C17 | C16 | 120.8° | 120.6° |
| C18 | C17 | H7 | 119.6° | 119.7° |
| C17 | C18 | H16 | 120.2° | 119.8° |
| C36 | C28 | N6 | 108.6° | 109.5° |
| C28 | C36 | C37 | 115.5° | 109.5° |
| C36 | C28 | H9 | 108.8° | 109.5° |
| C28 | C36 | H29 | 107.9° | 109.5° |
| C28 | C36 | H30 | 108.0° | 109.5° |
| C28 | N6 | C25 | 124.8° | 120.0° |
| N6 | C28 | H9 | 109.7° | 109.5° |
| C28 | N6 | H21 | 105.5° | 120.0° |
| C39 | C38 | N7 | 109.9° | 109.3° |
| C38 | C39 | O5 | 111.3° | 109.2° |
| C39 | C38 | H34 | 109.3° | 109.6° |
| C39 | C38 | H35 | 109.4° | 109.5° |
| C38 | C39 | H36 | 109.0° | 109.5° |
| C38 | C39 | H37 | 109.0° | 109.5° |
| C38 | N7 | C37 | 110.3° | 111.0° |
| C38 | N7 | C41 | 109.7° | 110.7° |
| N7 | C38 | H34 | 109.4° | 109.5° |
| N7 | C38 | H35 | 109.4° | 109.4° |
| N7 | C37 | C36 | 110.7° | 109.5° |
| C37 | N7 | C41 | 113.0° | 111.0° |
| N7 | C37 | H31 | 109.2° | 109.5° |
| N7 | C37 | H32 | 109.2° | 109.5° |
| C37 | C36 | H29 | 107.9° | 109.5° |
| C37 | C36 | H30 | 107.9° | 109.5° |
| C36 | C37 | H31 | 109.2° | 109.4° |
| C36 | C37 | H32 | 109.2° | 109.4° |
| S4 | C30 | C35 | 116.2° | 120.1° |
| C30 | C35 | C34 | 119.9° | 119.9° |
| C30 | C35 | H28 | 120.0° | 120.0° |
| S1 | C13 | C15 | 129.2° | 131.2° |
| N6 | C25 | C26 | 118.5° | 120.1° |
| C25 | N6 | H21 | 105.5° | 120.0° |
| C25 | C26 | C27 | 121.2° | 119.9° |
| C25 | C26 | S5 | 123.4° | 120.0° |
| C39 | O5 | C40 | 110.5° | 113.8° |
| O5 | C39 | H36 | 109.0° | 109.5° |
| O5 | C39 | H37 | 109.0° | 109.5° |
| C33 | C34 | C35 | 120.3° | 120.0° |
| C34 | C33 | H26 | 120.1° | 119.9° |
| C33 | C34 | H27 | 119.8° | 119.9° |
| C13 | C15 | C16 | 118.8° | 120.2° |
| C13 | C15 | H6 | 120.6° | 119.9° |
| N7 | C41 | C40 | 110.5° | 109.3° |
| N7 | C41 | H40 | 109.2° | 109.5° |
| N7 | C41 | H41 | 109.2° | 109.5° |
| C17 | C16 | C15 | 120.4° | 119.9° |
| C16 | C17 | H7 | 119.6° | 119.7° |
| C17 | C16 | H15 | 119.8° | 120.1° |
| C27 | C26 | S5 | 115.3° | 120.1° |
| C26 | C27 | H20 | 120.3° | 120.0° |
| C26 | S5 | O6 | 112.0° | 104.3° |
| C26 | S5 | C42 | 105.0° | 104.5° |
| C26 | S5 | O7 | 110.3° | 104.2° |
| C35 | C34 | H27 | 119.8° | 120.0° |
| C34 | C35 | H28 | 120.0° | 120.1° |
| C16 | C15 | H6 | 120.6° | 119.9° |
| C15 | C16 | H15 | 119.8° | 120.0° |
| O5 | C40 | C41 | 111.7° | 109.2° |
| O5 | C40 | H38 | 108.9° | 109.5° |
| O5 | C40 | H39 | 108.9° | 109.4° |
| C41 | C40 | H38 | 108.9° | 109.6° |
| C41 | C40 | H39 | 108.9° | 109.6° |
| C40 | C41 | H40 | 109.2° | 109.5° |
| C40 | C41 | H41 | 109.2° | 109.5° |
| O6 | S5 | C42 | 104.2° | 110.6° |
| O6 | S5 | O7 | 119.1° | 121.0° |
| C42 | S5 | O7 | 104.8° | 110.6° |
| S5 | C42 | F1 | 110.0° | 109.4° |
| S5 | C42 | F2 | 110.9° | 109.5° |
| S5 | C42 | F3 | 109.6° | 109.5° |
| F1 | C42 | F2 | 108.4° | 109.5° |
| F1 | C42 | F3 | 108.5° | 109.5° |
| F2 | C42 | F3 | 109.3° | 109.5° |
| H2 | C7 | H3 | 109.4° | 109.2° |
| H4 | C8 | H5 | 109.5° | 109.8° |
| H12 | C9 | H13 | 109.5° | 109.3° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H29 | C36 | H30 | 109.4° | 109.4° |
| H31 | C37 | H32 | 109.5° | 109.5° |
| H34 | C38 | H35 | 109.5° | 109.6° |
| H36 | C39 | H37 | 109.5° | 109.6° |
| H38 | C40 | H39 | 109.5° | 109.5° |
| H40 | C41 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H10 | 180.0° | 180.0° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C9 | 178.6° | 179.9° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C6 | C1 | C2 | H11 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.3° | 0.0° |
| C1 | C2 | C3 | C11 | 167.0° | 180.0° |
| C2 | C1 | C6 | H1 | 178.5° | 180.0° |
| C6 | C5 | C9 | C8 | 148.6° | 163.2° |
| C6 | C5 | C9 | C4 | 177.8° | 180.0° |
| C6 | C5 | C4 | C3 | 1.4° | 0.2° |
| C6 | C5 | C4 | C7 | 179.0° | 179.7° |
| C5 | C6 | C1 | H10 | 178.5° | 180.0° |
| C6 | C5 | C9 | H12 | 28.3° | 76.7° |
| C6 | C5 | C9 | H13 | 91.2° | 43.0° |
| C9 | C8 | N1 | H4 | 120.3° | 119.7° |
| C9 | C8 | N1 | H5 | 120.3° | 119.7° |
| C8 | C9 | C5 | H12 | 120.3° | 120.1° |
| C8 | C9 | C5 | H13 | 120.3° | 120.2° |
| C8 | C9 | C5 | C4 | 33.7° | 16.8° |
| C9 | C8 | N1 | C7 | 39.6° | 71.2° |
| C9 | C8 | N1 | C10 | 149.9° | 165.4° |
| C9 | C8 | H4 | H5 | 119.2° | 120.5° |
| C8 | C9 | H12 | H13 | 119.2° | 119.8° |
| N1 | C8 | C9 | C5 | 50.4° | 50.4° |
| C8 | N1 | C7 | C4 | 7.5° | 52.4° |
| C8 | N1 | C7 | C10 | 170.9° | 123.4° |
| C8 | N1 | C10 | N4 | 5.6° | 57.3° |
| C8 | N1 | C10 | S2 | 173.5° | 123.0° |
| C8 | N1 | C7 | H2 | 113.2° | 172.7° |
| C8 | N1 | C7 | H3 | 128.3° | 67.9° |
| N1 | C8 | H4 | H5 | 119.2° | 120.5° |
| N1 | C8 | C9 | H12 | 170.7° | 69.7° |
| N1 | C8 | C9 | H13 | 69.9° | 170.5° |
| C2 | C3 | C4 | C5 | 3.0° | 0.2° |
| C2 | C3 | C4 | C11 | 169.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.3° | 179.8° |
| C2 | C3 | C11 | N2 | 17.8° | 0.0° |
| C2 | C3 | C11 | O1 | 164.0° | 180.0° |
| C3 | C2 | C1 | H10 | 179.9° | 179.9° |
| C9 | C5 | C4 | C3 | 176.4° | 179.8° |
| C9 | C5 | C4 | C7 | 1.3° | 0.3° |
| C9 | C5 | C6 | H1 | 1.4° | 0.2° |
| C5 | C9 | C8 | H4 | 170.7° | 69.3° |
| C5 | C9 | C8 | H5 | 69.9° | 170.1° |
| C5 | C9 | H12 | H13 | 119.2° | 119.7° |
| C5 | C4 | C3 | C7 | 177.7° | 180.0° |
| C5 | C4 | C3 | C11 | 166.0° | 179.9° |
| C5 | C4 | C7 | N1 | 12.8° | 17.3° |
| C4 | C5 | C6 | H1 | 179.2° | 179.8° |
| C5 | C4 | C7 | H2 | 133.6° | 137.6° |
| C5 | C4 | C7 | H3 | 107.9° | 102.9° |
| C4 | C5 | C9 | H12 | 153.9° | 103.3° |
| C4 | C5 | C9 | H13 | 86.6° | 137.0° |
| O3 | S3 | N5 | C21 | 64.3° | 48.5° |
| O3 | S3 | C22 | C23 | 18.6° | 23.8° |
| O3 | S3 | N5 | C22 | 114.0° | 113.6° |
| O3 | S3 | N5 | O4 | 131.3° | 132.9° |
| O3 | S3 | C22 | O4 | 130.0° | 132.9° |
| O3 | S3 | C22 | C27 | 159.6° | 156.4° |
| O3 | S3 | N5 | H18 | 115.7° | 131.4° |
| C3 | C4 | C7 | N1 | 169.5° | 162.7° |
| C4 | C3 | C11 | N2 | 173.0° | 180.0° |
| C4 | C3 | C11 | O1 | 5.2° | 0.0° |
| C3 | C4 | C7 | H2 | 48.8° | 42.4° |
| C3 | C4 | C7 | H3 | 69.7° | 77.1° |
| C4 | C3 | C2 | H11 | 177.6° | 179.9° |
| C11 | C3 | C4 | C7 | 11.6° | 0.2° |
| C3 | C11 | N2 | O1 | 178.2° | 180.0° |
| C3 | C11 | N2 | C12 | 169.0° | 180.0° |
| C11 | C3 | C2 | H11 | 13.0° | 0.0° |
| C3 | C11 | N2 | H14 | 11.0° | 0.0° |
| C4 | C7 | N1 | H2 | 120.7° | 120.3° |
| C4 | C7 | N1 | H3 | 120.7° | 120.3° |
| C4 | C7 | N1 | C10 | 178.5° | 175.8° |
| C4 | C7 | H2 | H3 | 117.8° | 119.5° |
| C7 | N1 | C10 | N4 | 176.6° | 179.7° |
| C7 | N1 | C10 | S2 | 2.5° | 0.1° |
| N1 | C7 | H2 | H3 | 117.8° | 119.5° |
| C7 | N1 | C8 | H4 | 159.8° | 48.5° |
| C7 | N1 | C8 | H5 | 80.7° | 169.1° |
| N1 | C10 | N4 | S2 | 179.1° | 179.7° |
| N1 | C10 | N4 | C20 | 177.6° | 179.9° |
| N1 | C10 | S2 | C19 | 177.8° | 179.9° |
| C10 | N1 | C7 | H2 | 57.7° | 64.0° |
| C10 | N1 | C7 | H3 | 60.8° | 55.5° |
| C10 | N1 | C8 | H4 | 29.7° | 74.9° |
| C10 | N1 | C8 | H5 | 89.8° | 45.7° |
| O2 | C21 | C20 | N4 | 3.9° | 179.7° |
| O2 | C21 | C20 | N5 | 179.7° | 179.9° |
| O2 | C21 | C20 | C19 | 172.6° | 0.1° |
| O2 | C21 | N5 | S3 | 6.4° | 0.1° |
| O2 | C21 | N5 | H18 | 173.6° | 180.0° |
| C10 | N4 | C20 | C21 | 177.8° | 179.8° |
| C10 | N4 | C20 | C19 | 0.9° | 0.4° |
| N4 | C10 | S2 | C19 | 1.4° | 0.2° |
| C20 | N4 | C10 | S2 | 1.5° | 0.4° |
| N4 | C20 | C21 | C19 | 176.6° | 179.8° |
| N4 | C20 | C21 | N5 | 176.3° | 0.2° |
| N4 | C20 | C19 | S2 | 0.1° | 0.2° |
| N4 | C20 | C19 | H17 | 179.9° | 180.0° |
| C11 | N2 | C12 | H14 | 180.0° | 180.0° |
| C11 | N2 | C12 | N3 | 179.6° | 180.0° |
| C11 | N2 | C12 | S1 | 5.5° | 0.1° |
| C12 | N2 | C11 | O1 | 12.8° | 0.0° |
| N2 | C12 | N3 | S1 | 174.4° | 179.9° |
| N2 | C12 | N3 | C14 | 173.8° | 179.9° |
| N2 | C12 | S1 | C13 | 174.1° | 179.9° |
| C10 | S2 | C19 | C20 | 0.8° | 0.0° |
| C10 | S2 | C19 | H17 | 179.2° | 179.8° |
| O1 | C11 | N2 | H14 | 167.2° | 180.0° |
| C20 | C21 | N5 | S3 | 173.4° | 180.0° |
| C21 | C20 | C19 | S2 | 176.6° | 180.0° |
| C21 | C20 | C19 | H17 | 3.4° | 0.2° |
| C20 | C21 | N5 | H18 | 6.6° | 0.1° |
| N5 | C21 | C20 | C19 | 7.1° | 180.0° |
| C21 | N5 | S3 | H18 | 180.0° | 180.0° |
| C21 | N5 | S3 | C22 | 178.3° | 65.0° |
| C21 | N5 | S3 | O4 | 67.1° | 178.6° |
| C24 | C23 | C22 | H19 | 180.0° | 180.0° |
| C23 | C24 | C25 | H8 | 180.0° | 179.7° |
| C24 | C23 | C22 | S3 | 178.9° | 179.7° |
| C24 | C23 | C22 | C27 | 0.7° | 0.0° |
| C23 | C24 | C25 | N6 | 179.7° | 179.8° |
| C23 | C24 | C25 | C26 | 1.9° | 0.3° |
| C23 | C22 | S3 | N5 | 96.8° | 89.7° |
| C22 | C23 | C24 | C25 | 0.7° | 0.0° |
| C23 | C22 | S3 | C27 | 178.2° | 179.7° |
| C23 | C22 | S3 | O4 | 148.6° | 156.7° |
| C23 | C22 | C27 | C26 | 0.9° | 0.2° |
| C22 | C23 | C24 | H8 | 179.3° | 179.7° |
| C23 | C22 | C27 | H20 | 179.1° | 179.7° |
| C20 | C19 | S2 | H17 | 180.0° | 179.8° |
| C12 | N3 | C14 | C18 | 179.7° | 180.0° |
| C12 | N3 | C14 | C13 | 0.6° | 0.0° |
| N3 | C12 | S1 | C13 | 0.4° | 0.0° |
| N3 | C12 | N2 | H14 | 0.3° | 0.0° |
| C14 | N3 | C12 | S1 | 0.6° | 0.0° |
| N3 | C14 | C18 | C13 | 179.1° | 180.0° |
| N3 | C14 | C18 | C17 | 177.6° | 180.0° |
| N3 | C14 | C13 | S1 | 0.4° | 0.0° |
| N3 | C14 | C13 | C15 | 178.8° | 180.0° |
| N3 | C14 | C18 | H16 | 2.4° | 0.0° |
| N5 | S3 | C22 | O4 | 114.6° | 113.5° |
| N5 | S3 | C22 | C27 | 85.0° | 90.0° |
| C24 | C25 | N6 | C28 | 5.0° | 0.0° |
| C24 | C25 | N6 | C26 | 178.4° | 180.0° |
| C24 | C25 | C26 | C27 | 1.7° | 0.5° |
| C24 | C25 | C26 | S5 | 176.0° | 180.0° |
| C25 | C24 | C23 | H19 | 179.3° | 179.9° |
| C24 | C25 | N6 | H21 | 117.1° | 180.0° |
| C12 | S1 | C13 | C14 | 0.0° | 0.0° |
| C12 | S1 | C13 | C15 | 179.1° | 180.0° |
| S1 | C12 | N2 | H14 | 174.5° | 179.9° |
| C28 | C29 | S4 | H22 | 120.7° | 120.0° |
| C28 | C29 | S4 | H23 | 120.7° | 120.0° |
| C29 | C28 | C36 | N6 | 121.6° | 120.0° |
| C29 | C28 | C36 | H9 | 119.0° | 120.0° |
| C29 | C28 | N6 | H9 | 119.6° | 120.0° |
| C29 | C28 | C36 | C37 | 74.0° | 175.0° |
| C28 | C29 | S4 | C30 | 89.5° | 180.0° |
| C29 | C28 | N6 | C25 | 68.5° | 155.0° |
| C29 | C28 | N6 | H21 | 169.4° | 25.0° |
| C28 | C29 | H22 | H23 | 117.9° | 120.0° |
| C29 | C28 | C36 | H29 | 46.8° | 55.0° |
| C29 | C28 | C36 | H30 | 165.0° | 65.0° |
| C29 | S4 | C30 | C31 | 43.8° | 0.3° |
| S4 | C29 | C28 | C36 | 64.6° | 180.0° |
| S4 | C29 | C28 | N6 | 55.7° | 60.0° |
| C29 | S4 | C30 | C35 | 135.2° | 180.0° |
| S4 | C29 | C28 | H9 | 176.1° | 60.0° |
| S4 | C29 | H22 | H23 | 117.9° | 120.0° |
| S3 | C22 | C27 | C26 | 179.1° | 180.0° |
| C22 | S3 | N5 | H18 | 1.7° | 115.0° |
| S3 | C22 | C23 | H19 | 1.1° | 0.2° |
| S3 | C22 | C27 | H20 | 0.9° | 0.0° |
| O4 | S3 | C22 | C27 | 29.6° | 23.6° |
| O4 | S3 | N5 | H18 | 112.9° | 1.5° |
| C32 | C31 | C30 | H24 | 180.0° | 179.9° |
| C31 | C32 | C33 | H25 | 180.0° | 180.0° |
| C32 | C31 | C30 | S4 | 179.0° | 180.0° |
| C32 | C31 | C30 | C35 | 0.1° | 0.3° |
| C31 | C32 | C33 | C34 | 2.0° | 0.1° |
| C31 | C32 | C33 | H26 | 178.1° | 179.9° |
| C30 | C31 | C32 | C33 | 0.9° | 0.0° |
| C31 | C30 | S4 | C35 | 178.9° | 179.7° |
| C31 | C30 | C35 | C34 | 0.4° | 0.6° |
| C30 | C31 | C32 | H25 | 179.1° | 179.9° |
| C31 | C30 | C35 | H28 | 179.6° | 179.7° |
| C32 | C33 | C34 | H26 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 2.3° | 0.4° |
| C33 | C32 | C31 | H24 | 179.1° | 180.0° |
| C32 | C33 | C34 | H27 | 177.8° | 180.0° |
| C22 | C27 | C26 | C25 | 0.3° | 0.5° |
| C22 | C27 | C26 | H20 | 180.0° | 179.9° |
| C22 | C27 | C26 | S5 | 177.5° | 180.0° |
| C27 | C22 | C23 | H19 | 179.3° | 180.0° |
| C14 | C18 | C17 | H16 | 180.0° | 180.0° |
| C18 | C14 | C13 | S1 | 179.5° | 180.0° |
| C18 | C14 | C13 | C15 | 0.3° | 0.0° |
| C14 | C18 | C17 | C16 | 1.1° | 0.1° |
| C14 | C18 | C17 | H7 | 178.9° | 180.0° |
| C13 | C14 | C18 | C17 | 1.5° | 0.0° |
| C14 | C13 | S1 | C15 | 179.1° | 180.0° |
| C14 | C13 | C15 | C16 | 1.3° | 0.0° |
| C14 | C13 | C15 | H6 | 178.7° | 180.0° |
| C13 | C14 | C18 | H16 | 178.5° | 180.0° |
| C18 | C17 | C16 | H7 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | H15 | 179.5° | 180.0° |
| C36 | C28 | N6 | H9 | 118.8° | 120.0° |
| C28 | C36 | C37 | N7 | 152.0° | 180.0° |
| C28 | C36 | C37 | H29 | 120.9° | 120.0° |
| C28 | C36 | C37 | H30 | 120.9° | 120.0° |
| C36 | C28 | N6 | C25 | 169.9° | 85.0° |
| C36 | C28 | N6 | H21 | 47.8° | 95.0° |
| C36 | C28 | C29 | H22 | 56.0° | 60.0° |
| C36 | C28 | C29 | H23 | 174.7° | 60.0° |
| C28 | C36 | H29 | H30 | 117.2° | 120.0° |
| C28 | C36 | C37 | H31 | 31.8° | 60.0° |
| C28 | C36 | C37 | H32 | 87.8° | 60.0° |
| N6 | C28 | C36 | C37 | 164.4° | 65.0° |
| C28 | N6 | C25 | H21 | 122.1° | 180.0° |
| C28 | N6 | C25 | C26 | 176.6° | 180.0° |
| N6 | C28 | C29 | H22 | 176.4° | 60.0° |
| N6 | C28 | C29 | H23 | 65.0° | 180.0° |
| N6 | C28 | C36 | H29 | 74.7° | 175.0° |
| N6 | C28 | C36 | H30 | 43.5° | 55.0° |
| C39 | C38 | N7 | H34 | 120.0° | 120.0° |
| C39 | C38 | N7 | H35 | 120.1° | 119.9° |
| C39 | C38 | N7 | C37 | 178.8° | 177.6° |
| C38 | C39 | O5 | H36 | 120.3° | 119.9° |
| C38 | C39 | O5 | H37 | 120.3° | 120.0° |
| C39 | C38 | N7 | C41 | 56.1° | 58.6° |
| C38 | C39 | O5 | C40 | 58.9° | 58.7° |
| C39 | C38 | H34 | H35 | 119.8° | 120.2° |
| C38 | C39 | H36 | H37 | 119.2° | 120.1° |
| C38 | N7 | C37 | C41 | 123.3° | 123.6° |
| C38 | N7 | C37 | C36 | 174.3° | 66.4° |
| N7 | C38 | C39 | O5 | 58.7° | 56.9° |
| C38 | N7 | C41 | C40 | 55.1° | 58.6° |
| C38 | N7 | C37 | H31 | 54.1° | 173.6° |
| C38 | N7 | C37 | H32 | 65.5° | 53.6° |
| N7 | C38 | H34 | H35 | 119.8° | 120.0° |
| N7 | C38 | C39 | H36 | 178.9° | 176.8° |
| N7 | C38 | C39 | H37 | 61.6° | 63.0° |
| C38 | N7 | C41 | H40 | 175.3° | 178.6° |
| C38 | N7 | C41 | H41 | 65.0° | 61.3° |
| N7 | C37 | C36 | H31 | 120.2° | 120.0° |
| N7 | C37 | C36 | H32 | 120.2° | 120.0° |
| C37 | N7 | C41 | C40 | 178.7° | 177.6° |
| N7 | C37 | C36 | H29 | 31.1° | 60.0° |
| N7 | C37 | C36 | H30 | 87.1° | 60.0° |
| N7 | C37 | H31 | H32 | 119.4° | 120.0° |
| C37 | N7 | C38 | H34 | 58.8° | 62.4° |
| C37 | N7 | C38 | H35 | 61.1° | 57.7° |
| C37 | N7 | C41 | H40 | 61.1° | 57.6° |
| C37 | N7 | C41 | H41 | 58.5° | 62.4° |
| C36 | C37 | N7 | C41 | 62.5° | 170.0° |
| C37 | C36 | C28 | H9 | 45.0° | 55.0° |
| C37 | C36 | H29 | H30 | 117.2° | 120.0° |
| C36 | C37 | H31 | H32 | 119.4° | 120.0° |
| S4 | C30 | C35 | C34 | 179.3° | 179.7° |
| C30 | S4 | C29 | H22 | 149.8° | 60.0° |
| C30 | S4 | C29 | H23 | 31.2° | 60.0° |
| S4 | C30 | C31 | H24 | 1.0° | 0.1° |
| S4 | C30 | C35 | H28 | 0.6° | 0.0° |
| C30 | C35 | C34 | C33 | 1.5° | 0.7° |
| C30 | C35 | C34 | H28 | 180.0° | 179.7° |
| C35 | C30 | C31 | H24 | 179.9° | 179.7° |
| C30 | C35 | C34 | H27 | 178.5° | 179.7° |
| S1 | C13 | C15 | C16 | 177.7° | 180.0° |
| S1 | C13 | C15 | H6 | 2.3° | 0.1° |
| N6 | C25 | C26 | C27 | 179.8° | 179.5° |
| N6 | C25 | C26 | S5 | 2.5° | 0.0° |
| N6 | C25 | C24 | H8 | 0.3° | 0.1° |
| C25 | N6 | C28 | H9 | 51.1° | 35.0° |
| C25 | C26 | C27 | S5 | 177.9° | 179.6° |
| C25 | C26 | S5 | O6 | 27.5° | 51.1° |
| C25 | C26 | S5 | C42 | 84.9° | 65.0° |
| C25 | C26 | S5 | O7 | 162.6° | 178.9° |
| C26 | C25 | C24 | H8 | 178.1° | 180.0° |
| C25 | C26 | C27 | H20 | 179.7° | 179.5° |
| C26 | C25 | N6 | H21 | 61.3° | 0.0° |
| C39 | O5 | C40 | C41 | 57.7° | 58.7° |
| O5 | C39 | C38 | H34 | 178.7° | 63.0° |
| O5 | C39 | C38 | H35 | 61.4° | 176.8° |
| O5 | C39 | H36 | H37 | 119.1° | 120.1° |
| C39 | O5 | C40 | H38 | 178.0° | 178.6° |
| C39 | O5 | C40 | H39 | 62.6° | 61.3° |
| C33 | C34 | C35 | H27 | 180.0° | 179.6° |
| C34 | C33 | C32 | H25 | 178.0° | 179.9° |
| C33 | C34 | C35 | H28 | 178.5° | 179.6° |
| C13 | C15 | C16 | C17 | 1.7° | 0.0° |
| C13 | C15 | C16 | H6 | 180.0° | 179.9° |
| C13 | C15 | C16 | H15 | 178.3° | 180.0° |
| N7 | C41 | C40 | O5 | 56.1° | 56.8° |
| N7 | C41 | C40 | H40 | 120.2° | 119.9° |
| N7 | C41 | C40 | H41 | 120.2° | 119.9° |
| C41 | N7 | C37 | H31 | 177.3° | 50.0° |
| C41 | N7 | C37 | H32 | 57.7° | 70.0° |
| C41 | N7 | C38 | H34 | 176.1° | 61.4° |
| C41 | N7 | C38 | H35 | 64.0° | 178.5° |
| N7 | C41 | C40 | H38 | 176.4° | 176.8° |
| N7 | C41 | C40 | H39 | 64.2° | 63.1° |
| N7 | C41 | H40 | H41 | 119.5° | 120.1° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | H6 | 178.3° | 180.0° |
| C16 | C17 | C18 | H16 | 178.9° | 180.0° |
| C27 | C26 | S5 | O6 | 154.7° | 128.5° |
| C27 | C26 | S5 | C42 | 92.9° | 115.5° |
| C27 | C26 | S5 | O7 | 19.5° | 0.6° |
| C26 | S5 | O6 | C42 | 113.0° | 111.7° |
| C26 | S5 | O6 | O7 | 130.8° | 116.7° |
| C26 | S5 | C42 | O7 | 116.3° | 111.6° |
| C26 | S5 | C42 | F1 | 63.7° | 180.0° |
| C26 | S5 | C42 | F2 | 56.3° | 60.0° |
| C26 | S5 | C42 | F3 | 177.1° | 60.0° |
| S5 | C26 | C27 | H20 | 2.5° | 0.1° |
| C35 | C34 | C33 | H26 | 177.8° | 179.7° |
| C15 | C16 | C17 | H7 | 179.5° | 180.0° |
| O5 | C40 | C41 | H38 | 120.3° | 119.9° |
| O5 | C40 | C41 | H39 | 120.3° | 119.9° |
| C40 | O5 | C39 | H36 | 179.2° | 178.6° |
| C40 | O5 | C39 | H37 | 61.4° | 61.3° |
| O5 | C40 | H38 | H39 | 119.0° | 120.0° |
| O5 | C40 | C41 | H40 | 176.2° | 176.8° |
| O5 | C40 | C41 | H41 | 64.1° | 63.1° |
| C41 | C40 | H38 | H39 | 119.0° | 120.2° |
| C40 | C41 | H40 | H41 | 119.5° | 120.1° |
| O6 | S5 | C42 | O7 | 125.9° | 136.8° |
| O6 | S5 | C42 | F1 | 54.2° | 68.4° |
| O6 | S5 | C42 | F2 | 174.2° | 171.6° |
| O6 | S5 | C42 | F3 | 65.0° | 51.6° |
| S5 | C42 | F1 | F2 | 121.5° | 120.0° |
| S5 | C42 | F1 | F3 | 119.9° | 120.0° |
| S5 | C42 | F2 | F3 | 121.0° | 120.0° |
| O7 | S5 | C42 | F1 | 179.9° | 68.4° |
| O7 | S5 | C42 | F2 | 59.9° | 51.6° |
| O7 | S5 | C42 | F3 | 60.8° | 171.6° |
| F1 | C42 | F2 | F3 | 118.1° | 120.1° |
| H1 | C6 | C1 | H10 | 1.5° | 0.0° |
| H4 | C8 | C9 | H12 | 69.1° | 170.6° |
| H4 | C8 | C9 | H13 | 50.4° | 50.8° |
| H5 | C8 | C9 | H12 | 50.4° | 50.0° |
| H5 | C8 | C9 | H13 | 169.9° | 69.8° |
| H6 | C15 | C16 | H15 | 1.7° | 0.0° |
| H7 | C17 | C16 | H15 | 0.5° | 0.0° |
| H7 | C17 | C18 | H16 | 1.1° | 0.0° |
| H8 | C24 | C23 | H19 | 0.7° | 0.2° |
| H9 | C28 | N6 | H21 | 71.0° | 145.0° |
| H9 | C28 | C29 | H22 | 63.2° | 180.0° |
| H9 | C28 | C29 | H23 | 55.4° | 60.0° |
| H9 | C28 | C36 | H29 | 165.9° | 65.0° |
| H9 | C28 | C36 | H30 | 75.9° | 175.0° |
| H10 | C1 | C2 | H11 | 0.1° | 0.0° |
| H24 | C31 | C32 | H25 | 0.9° | 0.0° |
| H25 | C32 | C33 | H26 | 1.9° | 0.0° |
| H26 | C33 | C34 | H27 | 2.2° | 0.1° |
| H27 | C34 | C35 | H28 | 1.5° | 0.0° |
| H29 | C36 | C37 | H31 | 89.1° | 180.0° |
| H29 | C36 | C37 | H32 | 151.3° | 60.0° |
| H30 | C36 | C37 | H31 | 152.7° | 60.0° |
| H30 | C36 | C37 | H32 | 33.1° | 180.0° |
| H34 | C38 | C39 | H36 | 61.0° | 56.9° |
| H34 | C38 | C39 | H37 | 58.4° | 177.0° |
| H35 | C38 | C39 | H36 | 58.9° | 63.3° |
| H35 | C38 | C39 | H37 | 178.3° | 56.8° |
| H38 | C40 | C41 | H40 | 63.4° | 63.3° |
| H38 | C40 | C41 | H41 | 56.2° | 56.8° |
| H39 | C40 | C41 | H40 | 55.9° | 56.9° |
| H39 | C40 | C41 | H41 | 175.6° | 177.0° |
