B26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C21 | sing | 2.09Å | 2.17Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.37Å | |
| C16 | O5 | doub | 1.22Å | 1.22Å | |
| C16 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| BR | C27 | sing | 1.89Å | 1.89Å | |
| C30 | C26 | sing | 1.51Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| O7 | C12 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C11 | N2 | sing | 1.47Å | 1.48Å | |
| C12 | N4 | sing | 1.35Å | 1.38Å | |
| C25 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| N4 | C31 | sing | 1.47Å | 1.48Å | |
| N2 | C10 | sing | 1.35Å | 1.38Å | |
| C24 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.48Å | 1.36Å | |
| C33 | C31 | sing | 1.53Å | 1.56Å | |
| C33 | N6 | sing | 1.46Å | 1.48Å | |
| N1 | C23 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.45Å | |
| C31 | C32 | sing | 1.51Å | 1.54Å | |
| C42 | O10 | sing | 1.43Å | 1.42Å | |
| C23 | O6 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| C10 | O4 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | C5 | sing | 1.51Å | 1.52Å | |
| N6 | C34 | sing | 1.35Å | 1.38Å | |
| O10 | C38 | sing | 1.36Å | 1.39Å | |
| C35 | C34 | sing | 1.51Å | 1.54Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C37 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | O9 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C38 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | N5 | sing | 1.35Å | 1.37Å | |
| C32 | O8 | doub | 1.21Å | 1.21Å | |
| C36 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | O11 | sing | 1.36Å | 1.36Å | |
| C39 | C40 | doub | 1.39Å | 1.38Å | Aromatic |
| O2 | P1 | doub | 1.48Å | 1.62Å | |
| C41 | C40 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| F2 | C1 | sing | 1.40Å | 1.38Å | |
| C1 | P1 | sing | 1.82Å | 1.85Å | |
| C1 | F1 | sing | 1.40Å | 1.37Å | |
| P1 | O3 | sing | 1.61Å | 1.60Å | |
| P1 | O1 | sing | 1.61Å | 1.49Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C40 | H38 | sing | 1.08Å | 1.08Å | |
| C41 | H39 | sing | 1.08Å | 1.08Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| O1 | H43 | sing | 0.97Å | 0.95Å | |
| O3 | H44 | sing | 0.97Å | 0.95Å | |
| O11 | H45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C21 | C20 | 119.6° | 119.9° |
| I | C21 | C22 | 120.4° | 119.9° |
| C21 | C20 | C19 | 119.4° | 120.3° |
| C20 | C21 | C22 | 120.0° | 120.1° |
| C21 | C20 | H24 | 120.3° | 119.9° |
| C20 | C19 | C18 | 120.3° | 120.2° |
| C20 | C19 | H23 | 119.8° | 119.9° |
| C19 | C20 | H24 | 120.3° | 119.8° |
| C21 | C22 | C17 | 121.5° | 119.9° |
| C21 | C22 | H25 | 119.2° | 120.1° |
| C19 | C18 | C17 | 121.5° | 119.8° |
| C19 | C18 | H22 | 119.3° | 120.1° |
| C18 | C19 | H23 | 119.9° | 119.9° |
| C22 | C17 | C18 | 117.3° | 119.7° |
| C22 | C17 | C16 | 119.8° | 120.1° |
| C17 | C22 | H25 | 119.3° | 120.1° |
| C18 | C17 | C16 | 122.8° | 120.1° |
| C17 | C18 | H22 | 119.3° | 120.1° |
| C17 | C16 | O5 | 119.8° | 120.0° |
| C17 | C16 | N3 | 125.2° | 120.0° |
| O5 | C16 | N3 | 115.0° | 120.0° |
| C16 | N3 | C15 | 128.2° | 120.0° |
| C16 | N3 | H3 | 115.9° | 120.0° |
| N3 | C15 | C14 | 110.2° | 109.4° |
| C15 | N3 | H3 | 115.9° | 120.0° |
| N3 | C15 | H20 | 109.3° | 109.5° |
| N3 | C15 | H21 | 109.3° | 109.4° |
| C15 | C14 | C13 | 111.9° | 109.4° |
| C15 | C14 | H18 | 108.9° | 109.5° |
| C15 | C14 | H19 | 108.9° | 109.5° |
| C14 | C15 | H20 | 109.3° | 109.5° |
| C14 | C15 | H21 | 109.3° | 109.5° |
| C14 | C13 | C11 | 114.7° | 109.5° |
| C14 | C13 | H16 | 108.2° | 109.4° |
| C14 | C13 | H17 | 108.1° | 109.5° |
| C13 | C14 | H18 | 108.9° | 109.4° |
| C13 | C14 | H19 | 108.9° | 109.5° |
| BR | C27 | C26 | 123.2° | 119.8° |
| BR | C27 | C28 | 116.9° | 119.9° |
| C30 | C26 | C27 | 123.9° | 120.0° |
| C30 | C26 | C25 | 118.5° | 119.9° |
| C26 | C30 | H29 | 109.5° | 109.4° |
| C26 | C30 | H30 | 109.5° | 109.5° |
| C26 | C30 | H31 | 109.5° | 109.4° |
| C13 | C11 | C12 | 106.6° | 109.5° |
| C13 | C11 | N2 | 107.4° | 109.5° |
| C13 | C11 | H15 | 108.1° | 109.5° |
| C11 | C13 | H16 | 108.1° | 109.5° |
| C11 | C13 | H17 | 108.2° | 109.5° |
| C27 | C26 | C25 | 117.5° | 120.1° |
| C26 | C27 | C28 | 119.9° | 120.3° |
| C26 | C25 | C24 | 124.0° | 119.8° |
| C26 | C25 | H26 | 118.0° | 120.1° |
| C27 | C28 | C29 | 120.6° | 120.1° |
| C27 | C28 | H27 | 119.7° | 119.9° |
| O7 | C12 | C11 | 120.9° | 120.0° |
| O7 | C12 | N4 | 122.1° | 120.0° |
| C12 | C11 | N2 | 117.5° | 109.5° |
| C11 | C12 | N4 | 116.9° | 120.0° |
| C12 | C11 | H15 | 108.0° | 109.4° |
| C11 | N2 | C10 | 126.0° | 120.0° |
| C11 | N2 | H2 | 117.0° | 120.0° |
| N2 | C11 | H15 | 108.9° | 109.5° |
| C12 | N4 | C31 | 122.7° | 120.0° |
| C12 | N4 | H4 | 118.6° | 120.0° |
| C25 | C24 | C29 | 116.7° | 119.8° |
| C25 | C24 | C23 | 117.2° | 120.1° |
| C24 | C25 | H26 | 118.0° | 120.1° |
| C28 | C29 | C24 | 121.1° | 119.9° |
| C29 | C28 | H27 | 119.7° | 120.0° |
| C28 | C29 | H28 | 119.5° | 120.1° |
| N4 | C31 | C33 | 109.6° | 109.5° |
| N4 | C31 | C32 | 111.7° | 109.5° |
| C31 | N4 | H4 | 118.7° | 120.0° |
| N4 | C31 | H32 | 108.6° | 109.5° |
| N2 | C10 | C9 | 113.8° | 120.0° |
| N2 | C10 | O4 | 123.9° | 120.0° |
| C10 | N2 | H2 | 117.0° | 120.0° |
| C29 | C24 | C23 | 126.1° | 120.1° |
| C24 | C29 | H28 | 119.4° | 120.1° |
| C24 | C23 | N1 | 126.3° | 120.0° |
| C24 | C23 | O6 | 119.2° | 120.0° |
| C31 | C33 | N6 | 111.9° | 109.5° |
| C33 | C31 | C32 | 111.2° | 109.5° |
| C33 | C31 | H32 | 107.6° | 109.5° |
| C31 | C33 | H33 | 108.8° | 109.5° |
| C31 | C33 | H34 | 108.9° | 109.5° |
| C33 | N6 | C34 | 126.8° | 120.0° |
| C33 | N6 | H7 | 116.6° | 120.0° |
| N6 | C33 | H33 | 108.9° | 109.5° |
| N6 | C33 | H34 | 108.9° | 109.5° |
| C23 | N1 | C9 | 133.4° | 120.0° |
| N1 | C23 | O6 | 114.5° | 120.0° |
| C23 | N1 | H1 | 113.3° | 120.0° |
| N1 | C9 | C10 | 112.0° | 109.5° |
| N1 | C9 | C8 | 106.4° | 109.5° |
| C9 | N1 | H1 | 113.3° | 120.0° |
| N1 | C9 | H14 | 109.5° | 109.4° |
| C31 | C32 | N5 | 115.9° | 120.0° |
| C31 | C32 | O8 | 123.1° | 120.0° |
| C32 | C31 | H32 | 107.8° | 109.5° |
| C42 | O10 | C38 | 115.6° | 117.0° |
| O10 | C42 | H40 | 109.5° | 109.5° |
| O10 | C42 | H41 | 109.5° | 109.5° |
| O10 | C42 | H42 | 109.5° | 109.5° |
| C9 | C10 | O4 | 122.3° | 120.0° |
| C10 | C9 | C8 | 112.4° | 109.5° |
| C10 | C9 | H14 | 108.4° | 109.5° |
| C9 | C8 | C5 | 110.5° | 109.5° |
| C9 | C8 | H12 | 109.2° | 109.5° |
| C9 | C8 | H13 | 109.2° | 109.5° |
| C8 | C9 | H14 | 108.1° | 109.5° |
| C8 | C5 | C6 | 119.5° | 119.9° |
| C8 | C5 | C4 | 122.1° | 120.0° |
| C5 | C8 | H12 | 109.2° | 109.4° |
| C5 | C8 | H13 | 109.2° | 109.5° |
| N6 | C34 | C35 | 117.5° | 120.0° |
| N6 | C34 | O9 | 119.7° | 120.0° |
| C34 | N6 | H7 | 116.6° | 120.0° |
| O10 | C38 | C37 | 121.0° | 120.1° |
| O10 | C38 | C39 | 121.0° | 120.0° |
| C34 | C35 | C36 | 115.2° | 109.5° |
| C35 | C34 | O9 | 122.7° | 120.0° |
| C34 | C35 | H35 | 108.0° | 109.5° |
| C34 | C35 | H36 | 108.0° | 109.5° |
| C35 | C36 | C37 | 120.6° | 119.9° |
| C35 | C36 | C41 | 121.7° | 119.9° |
| C36 | C35 | H35 | 108.0° | 109.5° |
| C36 | C35 | H36 | 108.0° | 109.4° |
| C38 | C37 | C36 | 122.8° | 120.0° |
| C37 | C38 | C39 | 118.0° | 119.8° |
| C38 | C37 | H37 | 118.6° | 120.0° |
| C37 | C36 | C41 | 117.7° | 120.2° |
| C36 | C37 | H37 | 118.6° | 120.0° |
| C5 | C6 | C7 | 120.9° | 119.9° |
| C6 | C5 | C4 | 118.4° | 120.0° |
| C5 | C6 | H10 | 119.5° | 120.0° |
| C6 | C7 | C2 | 121.4° | 120.0° |
| C7 | C6 | H10 | 119.6° | 120.0° |
| C6 | C7 | H11 | 119.3° | 120.0° |
| C38 | C39 | O11 | 120.4° | 120.1° |
| C38 | C39 | C40 | 119.7° | 119.8° |
| N5 | C32 | O8 | 121.0° | 120.0° |
| C32 | N5 | H5 | 120.0° | 120.1° |
| C32 | N5 | H6 | 120.0° | 120.0° |
| C36 | C41 | C40 | 120.4° | 120.1° |
| C36 | C41 | H39 | 119.8° | 119.9° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C5 | C4 | H9 | 119.7° | 120.0° |
| C7 | C2 | C3 | 117.6° | 120.0° |
| C7 | C2 | C1 | 120.3° | 120.0° |
| C2 | C7 | H11 | 119.3° | 120.0° |
| O11 | C39 | C40 | 119.9° | 120.1° |
| C39 | O11 | H45 | 109.5° | 114.0° |
| C39 | C40 | C41 | 121.4° | 120.0° |
| C39 | C40 | H38 | 119.3° | 120.0° |
| O2 | P1 | C1 | 108.7° | 109.5° |
| O2 | P1 | O3 | 111.0° | 109.5° |
| O2 | P1 | O1 | 110.4° | 109.4° |
| C41 | C40 | H38 | 119.3° | 120.0° |
| C40 | C41 | H39 | 119.8° | 119.9° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C4 | C3 | H8 | 119.4° | 120.0° |
| C3 | C4 | H9 | 119.7° | 120.0° |
| C3 | C2 | C1 | 122.1° | 120.0° |
| C2 | C3 | H8 | 119.4° | 119.9° |
| C2 | C1 | F2 | 112.1° | 109.5° |
| C2 | C1 | P1 | 113.6° | 109.4° |
| C2 | C1 | F1 | 111.3° | 109.5° |
| F2 | C1 | P1 | 107.0° | 109.4° |
| F2 | C1 | F1 | 107.0° | 109.5° |
| P1 | C1 | F1 | 105.5° | 109.4° |
| C1 | P1 | O3 | 106.0° | 109.5° |
| C1 | P1 | O1 | 111.8° | 109.5° |
| O3 | P1 | O1 | 108.9° | 109.5° |
| P1 | O3 | H44 | 109.5° | 114.0° |
| P1 | O1 | H43 | 109.5° | 114.0° |
| H5 | N5 | H6 | 120.0° | 120.0° |
| H12 | C8 | H13 | 109.4° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H29 | C30 | H31 | 109.4° | 109.5° |
| H30 | C30 | H31 | 109.5° | 109.5° |
| H33 | C33 | H34 | 109.5° | 109.5° |
| H35 | C35 | H36 | 109.5° | 109.5° |
| H40 | C42 | H41 | 109.5° | 109.5° |
| H40 | C42 | H42 | 109.5° | 109.4° |
| H41 | C42 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C21 | C20 | C22 | 180.0° | 179.8° |
| I | C21 | C20 | C19 | 180.0° | 180.0° |
| I | C21 | C22 | C17 | 180.0° | 179.7° |
| I | C21 | C20 | H24 | 0.0° | 0.2° |
| I | C21 | C22 | H25 | 0.0° | 0.2° |
| C21 | C20 | C19 | H24 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C20 | C21 | C22 | C17 | 0.0° | 0.6° |
| C21 | C20 | C19 | H23 | 179.9° | 180.0° |
| C20 | C21 | C22 | H25 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C19 | C18 | H23 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H22 | 179.9° | 180.0° |
| C21 | C22 | C17 | H25 | 180.0° | 179.4° |
| C21 | C22 | C17 | C18 | 0.0° | 0.6° |
| C21 | C22 | C17 | C16 | 179.8° | 179.7° |
| C22 | C21 | C20 | H24 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.1° | 0.3° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H24 | 180.0° | 179.7° |
| C22 | C17 | C18 | C16 | 179.7° | 179.7° |
| C22 | C17 | C16 | O5 | 64.2° | 179.7° |
| C22 | C17 | C16 | N3 | 116.0° | 0.3° |
| C22 | C17 | C18 | H22 | 179.9° | 179.7° |
| C18 | C17 | C16 | O5 | 116.0° | 0.0° |
| C18 | C17 | C16 | N3 | 63.7° | 180.0° |
| C17 | C18 | C19 | H23 | 179.9° | 179.9° |
| C18 | C17 | C22 | H25 | 180.0° | 180.0° |
| C17 | C16 | O5 | N3 | 179.8° | 180.0° |
| C17 | C16 | N3 | C15 | 149.7° | 180.0° |
| C17 | C16 | N3 | H3 | 30.3° | 0.1° |
| C16 | C17 | C18 | H22 | 0.2° | 0.0° |
| C16 | C17 | C22 | H25 | 0.2° | 0.3° |
| O5 | C16 | N3 | C15 | 30.5° | 0.0° |
| O5 | C16 | N3 | H3 | 149.5° | 180.0° |
| C16 | N3 | C15 | H3 | 180.0° | 179.9° |
| C16 | N3 | C15 | C14 | 134.0° | 180.0° |
| C16 | N3 | C15 | H20 | 105.9° | 60.0° |
| C16 | N3 | C15 | H21 | 13.9° | 60.1° |
| N3 | C15 | C14 | H20 | 120.1° | 120.0° |
| N3 | C15 | C14 | H21 | 120.1° | 120.0° |
| N3 | C15 | C14 | C13 | 70.3° | 180.0° |
| N3 | C15 | C14 | H18 | 50.0° | 60.0° |
| N3 | C15 | C14 | H19 | 169.4° | 60.0° |
| N3 | C15 | H20 | H21 | 119.7° | 120.0° |
| C15 | C14 | C13 | H18 | 120.3° | 120.0° |
| C15 | C14 | C13 | H19 | 120.4° | 120.0° |
| C15 | C14 | C13 | C11 | 140.2° | 180.0° |
| C14 | C15 | N3 | H3 | 46.0° | 0.0° |
| C15 | C14 | C13 | H16 | 19.4° | 60.0° |
| C15 | C14 | C13 | H17 | 99.0° | 60.0° |
| C15 | C14 | H18 | H19 | 118.9° | 120.1° |
| C14 | C15 | H20 | H21 | 119.6° | 120.1° |
| C14 | C13 | C11 | H16 | 120.8° | 120.0° |
| C14 | C13 | C11 | H17 | 120.8° | 120.0° |
| C14 | C13 | C11 | C12 | 121.6° | 175.0° |
| C14 | C13 | C11 | N2 | 111.7° | 65.0° |
| C14 | C13 | C11 | H15 | 5.7° | 55.0° |
| C14 | C13 | H16 | H17 | 117.6° | 120.0° |
| C13 | C14 | H18 | H19 | 118.9° | 120.0° |
| C13 | C14 | C15 | H20 | 169.6° | 60.0° |
| C13 | C14 | C15 | H21 | 49.8° | 60.0° |
| BR | C27 | C26 | C30 | 0.2° | 0.0° |
| BR | C27 | C26 | C28 | 179.8° | 180.0° |
| BR | C27 | C26 | C25 | 179.5° | 180.0° |
| BR | C27 | C28 | C29 | 179.5° | 179.9° |
| BR | C27 | C28 | H27 | 0.5° | 0.0° |
| C30 | C26 | C27 | C25 | 179.7° | 180.0° |
| C30 | C26 | C27 | C28 | 180.0° | 179.9° |
| C30 | C26 | C25 | C24 | 179.8° | 180.0° |
| C30 | C26 | C25 | H26 | 0.2° | 0.1° |
| C26 | C30 | H29 | H30 | 120.0° | 120.0° |
| C26 | C30 | H29 | H31 | 120.0° | 119.9° |
| C26 | C30 | H30 | H31 | 120.0° | 120.0° |
| C13 | C11 | C12 | O7 | 55.2° | 120.0° |
| C13 | C11 | C12 | N2 | 120.5° | 120.0° |
| C13 | C11 | C12 | H15 | 115.9° | 120.0° |
| C13 | C11 | N2 | H15 | 116.8° | 120.0° |
| C13 | C11 | C12 | N4 | 123.9° | 60.0° |
| C13 | C11 | N2 | C10 | 165.6° | 85.0° |
| C13 | C11 | N2 | H2 | 14.4° | 95.0° |
| C11 | C13 | H16 | H17 | 117.6° | 120.0° |
| C11 | C13 | C14 | H18 | 99.5° | 60.0° |
| C11 | C13 | C14 | H19 | 19.8° | 60.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.1° |
| C27 | C26 | C25 | H26 | 179.9° | 179.9° |
| C26 | C27 | C28 | H27 | 179.7° | 180.0° |
| C27 | C26 | C30 | H29 | 90.2° | 90.0° |
| C27 | C26 | C30 | H30 | 149.8° | 150.0° |
| C27 | C26 | C30 | H31 | 29.8° | 30.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.1° |
| C26 | C25 | C24 | H26 | 180.0° | 179.9° |
| C26 | C25 | C24 | C29 | 0.1° | 0.0° |
| C26 | C25 | C24 | C23 | 178.8° | 179.8° |
| C25 | C26 | C30 | H29 | 90.2° | 90.0° |
| C25 | C26 | C30 | H30 | 29.9° | 30.0° |
| C25 | C26 | C30 | H31 | 149.9° | 150.0° |
| C27 | C28 | C29 | H27 | 180.0° | 179.9° |
| C27 | C28 | C29 | C24 | 0.2° | 0.1° |
| C27 | C28 | C29 | H28 | 179.8° | 179.8° |
| O7 | C12 | C11 | N4 | 179.2° | 179.9° |
| O7 | C12 | C11 | N2 | 65.2° | 0.0° |
| O7 | C12 | N4 | C31 | 51.7° | 0.0° |
| O7 | C12 | N4 | H4 | 128.3° | 180.0° |
| O7 | C12 | C11 | H15 | 171.2° | 120.0° |
| C12 | C11 | N2 | H15 | 123.1° | 120.0° |
| C11 | C12 | N4 | C31 | 129.2° | 180.0° |
| C12 | C11 | N2 | C10 | 74.3° | 155.0° |
| C12 | C11 | N2 | H2 | 105.7° | 25.0° |
| C11 | C12 | N4 | H4 | 50.8° | 0.0° |
| C12 | C11 | C13 | H16 | 0.8° | 65.0° |
| C12 | C11 | C13 | H17 | 117.6° | 55.0° |
| N2 | C11 | C12 | N4 | 115.6° | 180.0° |
| C11 | N2 | C10 | H2 | 180.0° | 180.0° |
| C11 | N2 | C10 | C9 | 151.5° | 180.0° |
| C11 | N2 | C10 | O4 | 29.3° | 0.0° |
| N2 | C11 | C13 | H16 | 127.6° | 55.0° |
| N2 | C11 | C13 | H17 | 9.1° | 175.0° |
| C12 | N4 | C31 | H4 | 180.0° | 180.0° |
| C12 | N4 | C31 | C33 | 118.2° | 155.0° |
| C12 | N4 | C31 | C32 | 118.0° | 85.0° |
| N4 | C12 | C11 | H15 | 8.0° | 60.0° |
| C12 | N4 | C31 | H32 | 0.9° | 35.0° |
| C25 | C24 | C29 | C28 | 0.0° | 0.1° |
| C25 | C24 | C29 | C23 | 178.8° | 179.7° |
| C25 | C24 | C23 | N1 | 59.2° | 180.0° |
| C25 | C24 | C23 | O6 | 121.0° | 0.2° |
| C25 | C24 | C29 | H28 | 180.0° | 179.8° |
| C28 | C29 | C24 | H28 | 180.0° | 179.9° |
| C28 | C29 | C24 | C23 | 178.7° | 179.8° |
| N4 | C31 | C33 | C32 | 124.1° | 120.0° |
| N4 | C31 | C33 | H32 | 118.0° | 120.0° |
| N4 | C31 | C33 | N6 | 174.8° | 55.0° |
| N4 | C31 | C32 | H32 | 119.3° | 120.0° |
| N4 | C31 | C32 | N5 | 15.4° | 180.0° |
| N4 | C31 | C32 | O8 | 165.2° | 0.0° |
| N4 | C31 | C33 | H33 | 54.4° | 65.0° |
| N4 | C31 | C33 | H34 | 64.8° | 175.0° |
| N2 | C10 | C9 | N1 | 46.9° | 160.0° |
| N2 | C10 | C9 | O4 | 179.2° | 179.9° |
| N2 | C10 | C9 | C8 | 72.9° | 80.0° |
| N2 | C10 | C9 | H14 | 167.8° | 40.0° |
| C10 | N2 | C11 | H15 | 48.8° | 35.0° |
| C29 | C24 | C23 | N1 | 119.6° | 0.2° |
| C29 | C24 | C23 | O6 | 60.3° | 180.0° |
| C29 | C24 | C25 | H26 | 179.9° | 180.0° |
| C24 | C29 | C28 | H27 | 179.8° | 180.0° |
| C24 | C23 | N1 | O6 | 179.9° | 179.8° |
| C24 | C23 | N1 | C9 | 172.5° | 179.8° |
| C24 | C23 | N1 | H1 | 7.5° | 0.2° |
| C23 | C24 | C25 | H26 | 1.2° | 0.3° |
| C23 | C24 | C29 | H28 | 1.2° | 0.1° |
| C31 | C33 | N6 | H33 | 120.3° | 120.0° |
| C31 | C33 | N6 | H34 | 120.4° | 120.0° |
| C33 | C31 | C32 | H32 | 117.8° | 120.0° |
| C31 | C33 | N6 | C34 | 136.7° | 180.0° |
| C33 | C31 | C32 | N5 | 138.3° | 60.0° |
| C33 | C31 | C32 | O8 | 42.3° | 120.0° |
| C33 | C31 | N4 | H4 | 61.8° | 25.0° |
| C31 | C33 | N6 | H7 | 43.3° | 0.0° |
| C31 | C33 | H33 | H34 | 118.9° | 120.0° |
| N6 | C33 | C31 | C32 | 50.7° | 175.0° |
| C33 | N6 | C34 | H7 | 180.0° | 180.0° |
| C33 | N6 | C34 | C35 | 115.7° | 180.0° |
| C33 | N6 | C34 | O9 | 64.0° | 0.0° |
| N6 | C33 | C31 | H32 | 67.2° | 65.0° |
| N6 | C33 | H33 | H34 | 118.9° | 120.0° |
| C23 | N1 | C9 | H1 | 180.0° | 180.0° |
| C23 | N1 | C9 | C10 | 129.1° | 60.0° |
| C23 | N1 | C9 | C8 | 107.7° | 60.0° |
| C23 | N1 | C9 | H14 | 8.9° | 180.0° |
| C9 | N1 | C23 | O6 | 7.4° | 0.0° |
| N1 | C9 | C10 | C8 | 119.8° | 120.0° |
| N1 | C9 | C10 | H14 | 120.9° | 120.0° |
| N1 | C9 | C10 | O4 | 132.3° | 20.1° |
| N1 | C9 | C8 | H14 | 117.5° | 120.0° |
| N1 | C9 | C8 | C5 | 168.9° | 65.0° |
| N1 | C9 | C8 | H12 | 48.8° | 55.0° |
| N1 | C9 | C8 | H13 | 70.9° | 175.0° |
| C31 | C32 | N5 | O8 | 179.4° | 180.0° |
| C32 | C31 | N4 | H4 | 62.0° | 95.0° |
| C31 | C32 | N5 | H5 | 179.4° | 0.0° |
| C31 | C32 | N5 | H6 | 0.6° | 180.0° |
| C32 | C31 | C33 | H33 | 69.7° | 55.0° |
| C32 | C31 | C33 | H34 | 171.1° | 65.0° |
| C42 | O10 | C38 | C37 | 89.5° | 0.0° |
| C42 | O10 | C38 | C39 | 90.8° | 179.9° |
| O10 | C42 | H40 | H41 | 120.0° | 120.0° |
| O10 | C42 | H40 | H42 | 120.0° | 119.9° |
| O10 | C42 | H41 | H42 | 120.0° | 120.0° |
| O6 | C23 | N1 | H1 | 172.6° | 180.0° |
| C10 | C9 | C8 | H14 | 119.6° | 120.0° |
| C10 | C9 | C8 | C5 | 68.1° | 175.0° |
| C10 | C9 | N1 | H1 | 50.9° | 119.9° |
| C9 | C10 | N2 | H2 | 28.5° | 0.0° |
| C10 | C9 | C8 | H12 | 171.7° | 65.0° |
| C10 | C9 | C8 | H13 | 52.1° | 55.0° |
| O4 | C10 | C9 | C8 | 108.0° | 100.0° |
| O4 | C10 | N2 | H2 | 150.7° | 179.9° |
| O4 | C10 | C9 | H14 | 11.4° | 140.0° |
| C9 | C8 | C5 | H12 | 120.2° | 120.0° |
| C9 | C8 | C5 | H13 | 120.2° | 120.0° |
| C9 | C8 | C5 | C6 | 107.7° | 89.7° |
| C9 | C8 | C5 | C4 | 72.1° | 90.0° |
| C8 | C9 | N1 | H1 | 72.4° | 120.0° |
| C9 | C8 | H12 | H13 | 119.5° | 120.0° |
| C8 | C5 | C6 | C4 | 179.8° | 179.7° |
| C8 | C5 | C6 | C7 | 179.7° | 180.0° |
| C8 | C5 | C4 | C3 | 179.6° | 180.0° |
| C8 | C5 | C4 | H9 | 0.4° | 0.0° |
| C8 | C5 | C6 | H10 | 0.3° | 0.1° |
| C5 | C8 | H12 | H13 | 119.5° | 120.0° |
| C5 | C8 | C9 | H14 | 51.4° | 55.0° |
| N6 | C34 | C35 | O9 | 179.7° | 180.0° |
| N6 | C34 | C35 | C36 | 165.7° | 180.0° |
| C34 | N6 | C33 | H33 | 16.3° | 60.0° |
| C34 | N6 | C33 | H34 | 102.9° | 60.0° |
| N6 | C34 | C35 | H35 | 73.5° | 60.0° |
| N6 | C34 | C35 | H36 | 44.9° | 60.0° |
| O10 | C38 | C37 | C39 | 179.6° | 179.9° |
| O10 | C38 | C37 | C36 | 179.7° | 180.0° |
| O10 | C38 | C39 | O11 | 0.3° | 0.0° |
| O10 | C38 | C39 | C40 | 179.7° | 180.0° |
| O10 | C38 | C37 | H37 | 0.3° | 0.0° |
| C38 | O10 | C42 | H40 | 180.0° | 179.9° |
| C38 | O10 | C42 | H41 | 60.0° | 60.0° |
| C38 | O10 | C42 | H42 | 60.0° | 60.0° |
| C34 | C35 | C36 | H35 | 120.8° | 120.0° |
| C34 | C35 | C36 | H36 | 120.8° | 120.0° |
| C34 | C35 | C36 | C37 | 117.6° | 89.7° |
| C34 | C35 | C36 | C41 | 62.9° | 90.0° |
| C35 | C34 | N6 | H7 | 64.3° | 0.0° |
| C34 | C35 | H35 | H36 | 117.4° | 120.0° |
| C35 | C36 | C37 | C38 | 179.6° | 180.0° |
| C35 | C36 | C37 | C41 | 179.5° | 179.7° |
| C36 | C35 | C34 | O9 | 14.6° | 0.0° |
| C35 | C36 | C41 | C40 | 179.7° | 179.8° |
| C36 | C35 | H35 | H36 | 117.4° | 119.9° |
| C35 | C36 | C37 | H37 | 0.4° | 0.1° |
| C35 | C36 | C41 | H39 | 0.3° | 0.0° |
| C38 | C37 | C36 | H37 | 180.0° | 180.0° |
| C38 | C37 | C36 | C41 | 0.1° | 0.3° |
| C37 | C38 | C39 | O11 | 179.9° | 179.9° |
| C37 | C38 | C39 | C40 | 0.0° | 0.1° |
| C36 | C37 | C38 | C39 | 0.0° | 0.0° |
| C37 | C36 | C41 | C40 | 0.2° | 0.5° |
| C37 | C36 | C35 | H35 | 3.2° | 150.3° |
| C37 | C36 | C35 | H36 | 121.5° | 30.3° |
| C37 | C36 | C41 | H39 | 179.8° | 179.7° |
| O9 | C34 | N6 | H7 | 116.0° | 180.0° |
| O9 | C34 | C35 | H35 | 106.2° | 120.0° |
| O9 | C34 | C35 | H36 | 135.4° | 120.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | H9 | 179.9° | 179.6° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C6 | C5 | C8 | H12 | 132.2° | 150.3° |
| C6 | C5 | C8 | H13 | 12.5° | 30.3° |
| C7 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C7 | C2 | H11 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 0.1° | 0.3° |
| C6 | C7 | C2 | C1 | 179.7° | 180.0° |
| C38 | C39 | O11 | C40 | 179.9° | 180.0° |
| C38 | C39 | C40 | C41 | 0.1° | 0.2° |
| C39 | C38 | C37 | H37 | 180.0° | 179.9° |
| C38 | C39 | C40 | H38 | 179.9° | 180.0° |
| C38 | C39 | O11 | H45 | 180.0° | 90.0° |
| C32 | N5 | H5 | H6 | 180.0° | 180.0° |
| N5 | C32 | C31 | H32 | 103.9° | 60.0° |
| O8 | C32 | N5 | H5 | 0.0° | 180.0° |
| O8 | C32 | N5 | H6 | 180.0° | 0.0° |
| O8 | C32 | C31 | H32 | 75.5° | 120.0° |
| C36 | C41 | C40 | C39 | 0.2° | 0.5° |
| C36 | C41 | C40 | H39 | 180.0° | 179.8° |
| C41 | C36 | C35 | H35 | 176.3° | 30.1° |
| C41 | C36 | C35 | H36 | 57.9° | 150.0° |
| C41 | C36 | C37 | H37 | 179.9° | 179.8° |
| C36 | C41 | C40 | H38 | 179.7° | 179.7° |
| C5 | C4 | C3 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | H10 | 179.9° | 179.8° |
| C4 | C5 | C8 | H12 | 48.1° | 30.0° |
| C4 | C5 | C8 | H13 | 167.7° | 150.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.3° |
| C7 | C2 | C3 | C1 | 179.8° | 179.7° |
| C7 | C2 | C1 | F2 | 38.5° | 151.7° |
| C7 | C2 | C1 | P1 | 82.9° | 88.4° |
| C7 | C2 | C1 | F1 | 158.2° | 31.6° |
| C7 | C2 | C3 | H8 | 179.9° | 179.7° |
| C2 | C7 | C6 | H10 | 180.0° | 179.9° |
| O11 | C39 | C40 | C41 | 179.8° | 179.8° |
| O11 | C39 | C40 | H38 | 0.2° | 0.0° |
| C39 | C40 | C41 | H38 | 180.0° | 179.8° |
| C39 | C40 | C41 | H39 | 179.8° | 179.7° |
| C40 | C39 | O11 | H45 | 0.1° | 90.0° |
| O2 | P1 | C1 | C2 | 37.3° | 176.4° |
| O2 | P1 | C1 | F2 | 86.9° | 63.6° |
| O2 | P1 | C1 | O3 | 119.4° | 120.0° |
| O2 | P1 | C1 | O1 | 122.1° | 119.9° |
| O2 | P1 | C1 | F1 | 159.5° | 56.3° |
| O2 | P1 | O3 | O1 | 121.8° | 119.9° |
| O2 | P1 | O1 | H43 | 0.0° | 60.0° |
| O2 | P1 | O3 | H44 | 0.0° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| C3 | C2 | C1 | F2 | 141.3° | 28.0° |
| C3 | C2 | C1 | P1 | 97.3° | 92.0° |
| C3 | C2 | C1 | F1 | 21.6° | 148.1° |
| C2 | C3 | C4 | H9 | 179.9° | 180.0° |
| C3 | C2 | C7 | H11 | 179.9° | 179.8° |
| C2 | C1 | F2 | P1 | 125.2° | 119.9° |
| C2 | C1 | F2 | F1 | 122.2° | 120.1° |
| C2 | C1 | P1 | F1 | 122.1° | 120.0° |
| C2 | C1 | P1 | O3 | 156.7° | 63.6° |
| C2 | C1 | P1 | O1 | 84.8° | 56.4° |
| C1 | C2 | C3 | H8 | 0.3° | 0.0° |
| C1 | C2 | C7 | H11 | 0.3° | 0.1° |
| F2 | C1 | P1 | F1 | 113.7° | 120.0° |
| F2 | C1 | P1 | O3 | 32.5° | 56.4° |
| F2 | C1 | P1 | O1 | 151.0° | 176.4° |
| C1 | P1 | O3 | O1 | 120.4° | 120.0° |
| C1 | P1 | O1 | H43 | 121.1° | 180.0° |
| C1 | P1 | O3 | H44 | 117.8° | 60.0° |
| F1 | C1 | P1 | O3 | 81.2° | 176.4° |
| F1 | C1 | P1 | O1 | 37.3° | 63.6° |
| O3 | P1 | O1 | H43 | 122.1° | 59.9° |
| O1 | P1 | O3 | H44 | 121.8° | 60.1° |
| H1 | N1 | C9 | H14 | 171.1° | 0.0° |
| H2 | N2 | C11 | H15 | 131.2° | 144.9° |
| H3 | N3 | C15 | H20 | 74.1° | 119.9° |
| H3 | N3 | C15 | H21 | 166.1° | 120.0° |
| H4 | N4 | C31 | H32 | 179.2° | 145.0° |
| H7 | N6 | C33 | H33 | 163.7° | 120.0° |
| H7 | N6 | C33 | H34 | 77.1° | 120.0° |
| H8 | C3 | C4 | H9 | 0.0° | 0.1° |
| H10 | C6 | C7 | H11 | 0.0° | 0.0° |
| H12 | C8 | C9 | H14 | 68.7° | 175.0° |
| H13 | C8 | C9 | H14 | 171.6° | 65.0° |
| H15 | C11 | C13 | H16 | 115.0° | 175.0° |
| H15 | C11 | C13 | H17 | 126.5° | 65.0° |
| H16 | C13 | C14 | H18 | 139.8° | 180.0° |
| H16 | C13 | C14 | H19 | 100.9° | 60.0° |
| H17 | C13 | C14 | H18 | 21.3° | 60.0° |
| H17 | C13 | C14 | H19 | 140.6° | 179.9° |
| H18 | C14 | C15 | H20 | 70.1° | 59.9° |
| H18 | C14 | C15 | H21 | 170.1° | NaN° |
| H19 | C14 | C15 | H20 | 49.2° | 180.0° |
| H19 | C14 | C15 | H21 | 70.6° | 59.9° |
| H22 | C18 | C19 | H23 | 0.1° | 0.0° |
| H23 | C19 | C20 | H24 | 0.1° | 0.2° |
| H27 | C28 | C29 | H28 | 0.2° | 0.1° |
| H29 | C30 | H30 | H31 | 119.9° | 120.0° |
| H32 | C31 | C33 | H33 | 172.4° | 175.0° |
| H32 | C31 | C33 | H34 | 53.1° | 55.0° |
| H38 | C40 | C41 | H39 | 0.2° | 0.1° |
| H40 | C42 | H41 | H42 | 120.0° | 120.0° |
