A1H8N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | sing | 1.35Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.41Å | 1.44Å | |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C36 | sing | 1.41Å | 1.43Å | |
| C31 | C30 | sing | 1.51Å | 1.52Å | |
| C31 | N4 | sing | 1.47Å | 1.48Å | |
| C29 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | N4 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| O5 | C39 | doub | 1.22Å | 1.19Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | O3 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C4 | N8 | sing | 1.40Å | 1.42Å | |
| N4 | C23 | sing | 1.47Å | 1.47Å | |
| C35 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C39 | sing | 1.40Å | 1.42Å | |
| C36 | C37 | doub | 1.38Å | 1.42Å | |
| C39 | N7 | sing | 1.35Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | N3 | sing | 1.47Å | 1.47Å | |
| C34 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.51Å | |
| N8 | C37 | sing | 1.38Å | 1.41Å | |
| N8 | C40 | sing | 1.46Å | 1.47Å | |
| C15 | N2 | sing | 1.40Å | 1.41Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C37 | N6 | sing | 1.37Å | 1.36Å | |
| N7 | C38 | sing | 1.35Å | 1.36Å | |
| N2 | C16 | sing | 1.39Å | 1.36Å | |
| N3 | C19 | sing | 1.35Å | 1.35Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| O6 | C41 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C38 | sing | 1.35Å | 1.41Å | |
| N5 | C33 | doub | 1.32Å | 1.35Å | Aromatic |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C38 | O4 | doub | 1.22Å | 1.22Å | |
| C18 | C19 | sing | 1.48Å | 1.51Å | |
| C18 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | O2 | doub | 1.22Å | 1.23Å | |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| O17 | C53 | sing | 1.43Å | 1.41Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | O7 | sing | 1.43Å | 1.42Å | |
| O13 | P2 | doub | 1.48Å | 1.49Å | |
| C43 | O8 | sing | 1.43Å | 1.43Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C48 | N10 | doub | 1.30Å | 1.31Å | Aromatic |
| C48 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| N10 | C49 | sing | 1.36Å | 1.38Å | Aromatic |
| C53 | C47 | sing | 1.55Å | 1.52Å | |
| C53 | C54 | sing | 1.55Å | 1.53Å | |
| O18 | C54 | sing | 1.43Å | 1.42Å | |
| O14 | P2 | sing | 1.61Å | 1.49Å | |
| C47 | N9 | sing | 1.46Å | 1.46Å | |
| C47 | O16 | sing | 1.44Å | 1.42Å | |
| N9 | C52 | sing | 1.37Å | 1.37Å | Aromatic |
| P2 | O15 | sing | 1.61Å | 1.60Å | |
| P2 | O12 | sing | 1.61Å | 1.60Å | |
| C49 | C52 | doub | 1.40Å | 1.38Å | Aromatic |
| C49 | C50 | sing | 1.41Å | 1.40Å | Aromatic |
| C54 | C46 | sing | 1.54Å | 1.53Å | |
| C46 | O16 | sing | 1.44Å | 1.44Å | |
| C46 | C45 | sing | 1.53Å | 1.51Å | |
| C52 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C44 | O9 | sing | 1.43Å | 1.45Å | |
| N11 | C50 | sing | 1.38Å | 1.33Å | |
| C50 | N12 | doub | 1.33Å | 1.36Å | Aromatic |
| O15 | C45 | sing | 1.43Å | 1.47Å | |
| O12 | P1 | sing | 1.61Å | 1.61Å | |
| O9 | P1 | sing | 1.61Å | 1.60Å | |
| N13 | C51 | doub | 1.32Å | 1.33Å | Aromatic |
| N12 | C51 | sing | 1.32Å | 1.34Å | Aromatic |
| P1 | O10 | doub | 1.48Å | 1.49Å | |
| P1 | O11 | sing | 1.61Å | 1.49Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.08Å | 1.08Å | |
| C27 | H28 | sing | 1.08Å | 1.08Å | |
| C28 | H29 | sing | 1.08Å | 1.08Å | |
| C29 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| C33 | H34 | sing | 1.08Å | 1.08Å | |
| C34 | H35 | sing | 1.08Å | 1.08Å | |
| C35 | H36 | sing | 1.08Å | 1.08Å | |
| C40 | H38 | sing | 1.09Å | 1.10Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H42 | sing | 1.09Å | 1.10Å | |
| C44 | H43 | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H49 | sing | 1.08Å | 1.08Å | |
| C51 | H50 | sing | 1.08Å | 1.08Å | |
| C53 | H51 | sing | 1.09Å | 1.10Å | |
| C54 | H52 | sing | 1.09Å | 1.10Å | |
| N11 | H53 | sing | 0.97Å | 1.00Å | |
| N11 | H54 | sing | 0.97Å | 1.00Å | |
| N7 | H56 | sing | 0.97Å | 1.00Å | |
| O11 | H57 | sing | 0.97Å | 0.95Å | |
| O14 | H58 | sing | 0.97Å | 0.95Å | |
| O17 | H59 | sing | 0.97Å | 0.95Å | |
| O18 | H60 | sing | 0.97Å | 0.95Å | |
| O3 | H61 | sing | 0.97Å | 0.95Å | |
| O6 | H62 | sing | 0.97Å | 0.95Å | |
| O7 | H63 | sing | 0.97Å | 0.95Å | |
| O8 | H64 | sing | 0.97Å | 0.95Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.3° | 119.9° |
| C8 | C7 | C2 | 119.4° | 119.9° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.6° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| O1 | C9 | C10 | 121.5° | 120.0° |
| O1 | C9 | N1 | 122.6° | 120.0° |
| C6 | C7 | C2 | 120.4° | 120.2° |
| C7 | C6 | C5 | 120.1° | 119.8° |
| C7 | C6 | H2 | 119.9° | 120.1° |
| C7 | C2 | C1 | 119.0° | 119.9° |
| C7 | C2 | C3 | 120.3° | 120.3° |
| C6 | C5 | N1 | 121.3° | 120.7° |
| C6 | C5 | C4 | 119.5° | 120.1° |
| C5 | C6 | H2 | 120.0° | 120.1° |
| C10 | C9 | N1 | 115.2° | 120.0° |
| C9 | C10 | C11 | 117.5° | 109.4° |
| C9 | C10 | H8 | 107.4° | 109.5° |
| C9 | C10 | H9 | 107.4° | 109.5° |
| C9 | N1 | C5 | 124.9° | 120.7° |
| C9 | N1 | C36 | 119.4° | 120.7° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| C2 | C1 | H16 | 109.4° | 109.5° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C2 | C3 | H12 | 119.6° | 120.1° |
| C10 | C11 | C12 | 100.5° | 109.5° |
| C10 | C11 | H3 | 111.7° | 109.5° |
| C10 | C11 | H4 | 111.7° | 109.5° |
| C11 | C10 | H8 | 107.4° | 109.4° |
| C11 | C10 | H9 | 107.4° | 109.5° |
| C11 | C12 | C13 | 122.1° | 119.9° |
| C11 | C12 | C35 | 118.6° | 120.0° |
| C12 | C11 | H3 | 111.6° | 109.5° |
| C12 | C11 | H4 | 111.7° | 109.5° |
| N1 | C5 | C4 | 119.0° | 119.2° |
| C5 | N1 | C36 | 115.7° | 118.6° |
| C5 | C4 | C3 | 118.9° | 119.8° |
| C5 | C4 | N8 | 119.4° | 119.6° |
| N1 | C36 | C39 | 121.0° | 120.8° |
| N1 | C36 | C37 | 119.8° | 120.0° |
| C30 | C31 | N4 | 116.0° | 110.5° |
| C31 | C30 | C29 | 118.4° | 118.4° |
| C31 | C30 | C25 | 122.8° | 121.8° |
| C30 | C31 | H31 | 107.8° | 109.3° |
| C30 | C31 | H32 | 107.8° | 109.3° |
| C31 | N4 | C22 | 114.3° | 111.0° |
| C31 | N4 | C23 | 111.7° | 110.3° |
| N4 | C31 | H31 | 107.8° | 109.3° |
| N4 | C31 | H32 | 107.8° | 109.3° |
| C30 | C29 | C28 | 120.8° | 120.4° |
| C29 | C30 | C25 | 118.7° | 119.7° |
| C30 | C29 | H30 | 119.6° | 119.8° |
| C29 | C28 | C27 | 120.3° | 119.9° |
| C29 | C28 | H29 | 119.9° | 120.0° |
| C28 | C29 | H30 | 119.6° | 119.9° |
| C13 | C12 | C35 | 119.2° | 120.1° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C12 | C13 | H10 | 119.9° | 119.9° |
| C12 | C35 | C34 | 121.1° | 120.1° |
| C12 | C35 | H36 | 119.5° | 120.0° |
| C21 | C22 | N4 | 116.2° | 109.5° |
| C22 | C21 | O3 | 112.1° | 109.5° |
| C22 | C21 | C20 | 114.3° | 109.5° |
| C22 | C21 | H20 | 104.6° | 109.5° |
| C21 | C22 | H21 | 107.8° | 109.4° |
| C21 | C22 | H22 | 107.8° | 109.5° |
| C22 | N4 | C23 | 110.5° | 111.0° |
| N4 | C22 | H21 | 107.8° | 109.5° |
| N4 | C22 | H22 | 107.8° | 109.5° |
| C3 | C4 | N8 | 121.7° | 120.5° |
| C4 | C3 | H12 | 119.6° | 120.1° |
| O5 | C39 | C36 | 123.3° | 120.4° |
| O5 | C39 | N7 | 118.9° | 120.4° |
| C13 | C14 | C15 | 119.7° | 119.9° |
| C13 | C14 | H1 | 120.2° | 120.0° |
| C14 | C13 | H10 | 119.8° | 120.0° |
| C30 | C25 | C26 | 119.7° | 119.8° |
| C30 | C25 | C24 | 117.9° | 121.7° |
| C28 | C27 | C26 | 119.7° | 119.8° |
| C28 | C27 | H28 | 120.1° | 120.1° |
| C27 | C28 | H29 | 119.8° | 120.1° |
| O3 | C21 | C20 | 114.7° | 109.4° |
| O3 | C21 | H20 | 105.6° | 109.5° |
| C21 | O3 | H61 | 109.5° | 114.0° |
| C21 | C20 | N3 | 129.3° | 109.5° |
| C21 | C20 | H18 | 104.3° | 109.5° |
| C21 | C20 | H19 | 104.3° | 109.5° |
| C20 | C21 | H20 | 104.4° | 109.5° |
| C4 | N8 | C37 | 118.7° | 119.7° |
| C4 | N8 | C40 | 120.8° | 120.1° |
| N4 | C23 | C24 | 112.5° | 108.5° |
| N4 | C23 | H23 | 108.7° | 109.6° |
| N4 | C23 | H24 | 108.7° | 109.8° |
| C35 | C34 | C15 | 119.5° | 119.9° |
| C35 | C34 | H35 | 120.2° | 120.1° |
| C34 | C35 | H36 | 119.5° | 119.9° |
| C39 | C36 | C37 | 119.2° | 119.2° |
| C36 | C39 | N7 | 117.7° | 119.3° |
| C36 | C37 | N8 | 119.0° | 120.2° |
| C36 | C37 | N6 | 119.0° | 119.2° |
| C39 | N7 | C38 | 124.9° | 120.7° |
| C39 | N7 | H56 | 117.6° | 119.6° |
| C14 | C15 | C34 | 120.2° | 119.9° |
| C14 | C15 | N2 | 121.9° | 120.0° |
| C15 | C14 | H1 | 120.1° | 120.1° |
| C20 | N3 | C19 | 124.1° | 120.0° |
| C20 | N3 | H13 | 117.9° | 120.0° |
| N3 | C20 | H18 | 104.3° | 109.5° |
| N3 | C20 | H19 | 104.3° | 109.5° |
| C34 | C15 | N2 | 117.9° | 120.1° |
| C15 | C34 | H35 | 120.3° | 120.0° |
| C27 | C26 | C25 | 120.7° | 120.4° |
| C27 | C26 | H27 | 119.7° | 119.8° |
| C26 | C27 | H28 | 120.1° | 120.1° |
| C26 | C25 | C24 | 122.3° | 118.5° |
| C25 | C26 | H27 | 119.7° | 119.8° |
| C25 | C24 | C23 | 108.1° | 109.9° |
| C25 | C24 | H25 | 109.8° | 109.4° |
| C25 | C24 | H26 | 109.8° | 109.3° |
| C37 | N8 | C40 | 120.3° | 120.2° |
| N8 | C37 | N6 | 121.9° | 120.6° |
| N8 | C40 | C41 | 115.5° | 109.5° |
| N8 | C40 | H38 | 108.0° | 109.4° |
| N8 | C40 | H39 | 107.9° | 109.5° |
| C15 | N2 | C16 | 127.7° | 120.0° |
| C15 | N2 | H11 | 116.1° | 120.0° |
| C24 | C23 | H23 | 108.7° | 109.7° |
| C24 | C23 | H24 | 108.7° | 109.6° |
| C23 | C24 | H25 | 109.8° | 109.4° |
| C23 | C24 | H26 | 109.8° | 109.4° |
| C37 | N6 | C38 | 123.3° | 120.2° |
| C37 | N6 | H37 | 118.4° | 119.9° |
| N7 | C38 | N6 | 115.9° | 121.4° |
| N7 | C38 | O4 | 120.8° | 119.3° |
| C38 | N7 | H56 | 117.5° | 119.6° |
| N2 | C16 | C17 | 107.1° | 119.6° |
| N2 | C16 | N5 | 131.0° | 119.7° |
| C16 | N2 | H11 | 116.1° | 120.0° |
| N3 | C19 | C18 | 119.1° | 120.0° |
| N3 | C19 | O2 | 121.4° | 120.0° |
| C19 | N3 | H13 | 118.0° | 120.0° |
| C40 | C41 | O6 | 106.6° | 109.4° |
| C40 | C41 | C42 | 114.7° | 109.5° |
| C41 | C40 | H38 | 107.9° | 109.5° |
| C41 | C40 | H39 | 107.9° | 109.5° |
| C40 | C41 | H40 | 107.7° | 109.5° |
| C17 | C16 | N5 | 121.8° | 120.7° |
| C16 | C17 | C18 | 121.1° | 119.0° |
| C16 | C17 | H17 | 119.5° | 120.5° |
| C16 | N5 | C33 | 116.6° | 122.0° |
| O6 | C41 | C42 | 111.2° | 109.5° |
| O6 | C41 | H40 | 108.9° | 109.5° |
| C41 | O6 | H62 | 109.5° | 114.0° |
| C17 | C18 | C19 | 114.7° | 120.9° |
| C17 | C18 | C32 | 117.7° | 118.2° |
| C18 | C17 | H17 | 119.5° | 120.5° |
| N6 | C38 | O4 | 123.3° | 119.4° |
| C38 | N6 | H37 | 118.4° | 119.9° |
| N5 | C33 | C32 | 124.9° | 121.0° |
| N5 | C33 | H34 | 117.6° | 119.5° |
| C41 | C42 | C43 | 114.3° | 109.5° |
| C41 | C42 | O7 | 107.7° | 109.5° |
| C42 | C41 | H40 | 107.6° | 109.5° |
| C41 | C42 | H41 | 108.4° | 109.5° |
| C19 | C18 | C32 | 127.6° | 120.8° |
| C18 | C19 | O2 | 119.6° | 120.0° |
| C18 | C32 | C33 | 117.8° | 119.1° |
| C18 | C32 | H33 | 121.1° | 120.5° |
| C33 | C32 | H33 | 121.1° | 120.4° |
| C32 | C33 | H34 | 117.6° | 119.5° |
| O17 | C53 | C47 | 105.0° | 110.5° |
| O17 | C53 | C54 | 110.8° | 110.5° |
| O17 | C53 | H51 | 114.3° | 110.6° |
| C53 | O17 | H59 | 109.5° | 114.0° |
| C43 | C42 | O7 | 108.1° | 109.5° |
| C42 | C43 | O8 | 113.0° | 109.5° |
| C42 | C43 | C44 | 112.6° | 109.5° |
| C43 | C42 | H41 | 108.4° | 109.5° |
| C42 | C43 | H42 | 107.0° | 109.5° |
| O7 | C42 | H41 | 109.9° | 109.4° |
| C42 | O7 | H63 | 109.5° | 114.0° |
| O13 | P2 | O14 | 122.1° | 109.4° |
| O13 | P2 | O15 | 108.1° | 109.5° |
| O13 | P2 | O12 | 111.0° | 109.4° |
| O8 | C43 | C44 | 108.6° | 109.4° |
| O8 | C43 | H42 | 108.2° | 109.5° |
| C43 | O8 | H64 | 109.5° | 114.0° |
| C43 | C44 | O9 | 111.7° | 109.5° |
| C44 | C43 | H42 | 107.1° | 109.5° |
| C43 | C44 | H43 | 108.9° | 109.5° |
| C43 | C44 | H44 | 108.9° | 109.5° |
| N10 | C48 | N9 | 113.9° | 110.0° |
| C48 | N10 | C49 | 103.4° | 109.4° |
| N10 | C48 | H49 | 123.1° | 125.0° |
| C48 | N9 | C47 | 121.9° | 126.3° |
| C48 | N9 | C52 | 106.1° | 107.5° |
| N9 | C48 | H49 | 123.0° | 125.0° |
| N10 | C49 | C52 | 111.5° | 107.2° |
| N10 | C49 | C50 | 130.8° | 134.7° |
| C47 | C53 | C54 | 101.1° | 104.0° |
| C53 | C47 | N9 | 119.7° | 110.3° |
| C53 | C47 | O16 | 106.7° | 104.8° |
| C53 | C47 | H48 | 105.8° | 110.5° |
| C47 | C53 | H51 | 112.4° | 110.5° |
| C53 | C54 | O18 | 109.2° | 110.5° |
| C53 | C54 | C46 | 99.3° | 104.1° |
| C54 | C53 | H51 | 112.3° | 110.5° |
| C53 | C54 | H52 | 109.0° | 110.5° |
| O18 | C54 | C46 | 119.0° | 110.5° |
| O18 | C54 | H52 | 110.5° | 110.6° |
| C54 | O18 | H60 | 109.5° | 114.0° |
| O14 | P2 | O15 | 106.4° | 109.5° |
| O14 | P2 | O12 | 103.5° | 109.5° |
| P2 | O14 | H58 | 109.5° | 114.0° |
| N9 | C47 | O16 | 110.6° | 110.3° |
| C47 | N9 | C52 | 131.9° | 126.2° |
| N9 | C47 | H48 | 106.5° | 110.4° |
| C47 | O16 | C46 | 95.1° | 105.3° |
| O16 | C47 | H48 | 107.0° | 110.4° |
| N9 | C52 | C49 | 105.1° | 106.0° |
| N9 | C52 | N13 | 128.5° | 134.9° |
| O15 | P2 | O12 | 104.3° | 109.5° |
| P2 | O15 | C45 | 120.6° | 123.0° |
| P2 | O12 | P1 | 130.8° | 134.0° |
| C52 | C49 | C50 | 117.7° | 118.2° |
| C49 | C52 | N13 | 126.4° | 119.1° |
| C49 | C50 | N11 | 122.6° | 120.8° |
| C49 | C50 | N12 | 117.3° | 118.5° |
| C54 | C46 | O16 | 100.5° | 104.8° |
| C54 | C46 | C45 | 118.8° | 110.4° |
| C54 | C46 | H47 | 108.3° | 110.4° |
| C46 | C54 | H52 | 109.0° | 110.5° |
| O16 | C46 | C45 | 110.8° | 110.4° |
| O16 | C46 | H47 | 109.5° | 110.4° |
| C46 | C45 | O15 | 111.4° | 109.5° |
| C46 | C45 | H45 | 109.0° | 109.5° |
| C46 | C45 | H46 | 109.0° | 109.5° |
| C45 | C46 | H47 | 108.5° | 110.3° |
| C52 | N13 | C51 | 110.6° | 120.7° |
| C44 | O9 | P1 | 119.1° | 123.0° |
| O9 | C44 | H43 | 108.9° | 109.5° |
| O9 | C44 | H44 | 108.9° | 109.4° |
| N11 | C50 | N12 | 120.1° | 120.7° |
| C50 | N11 | H53 | 109.5° | 120.0° |
| C50 | N11 | H54 | 109.5° | 120.0° |
| C50 | N12 | C51 | 118.6° | 121.1° |
| O15 | C45 | H45 | 109.0° | 109.5° |
| O15 | C45 | H46 | 109.0° | 109.4° |
| O12 | P1 | O9 | 100.9° | 109.5° |
| O12 | P1 | O10 | 103.7° | 109.4° |
| O12 | P1 | O11 | 115.8° | 109.5° |
| O9 | P1 | O10 | 116.9° | 109.5° |
| O9 | P1 | O11 | 101.0° | 109.5° |
| N13 | C51 | N12 | 129.4° | 122.5° |
| N13 | C51 | H50 | 115.3° | 118.8° |
| N12 | C51 | H50 | 115.3° | 118.7° |
| O10 | P1 | O11 | 117.8° | 109.5° |
| P1 | O11 | H57 | 109.5° | 114.0° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.4° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.5° | 109.6° |
| H25 | C24 | H26 | 109.5° | 109.5° |
| H31 | C31 | H32 | 109.5° | 109.2° |
| H38 | C40 | H39 | 109.5° | 109.5° |
| H43 | C44 | H44 | 109.5° | 109.4° |
| H45 | C45 | H46 | 109.5° | 109.5° |
| H53 | N11 | H54 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | C2 | 179.2° | 180.0° |
| C8 | C7 | C6 | C5 | 178.4° | 180.0° |
| C8 | C7 | C2 | C1 | 0.4° | 0.1° |
| C8 | C7 | C2 | C3 | 180.0° | 179.8° |
| C8 | C7 | C6 | H2 | 1.6° | 0.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H7 | 120.0° | 120.1° |
| C7 | C8 | H6 | H7 | 120.0° | 120.1° |
| O1 | C9 | C10 | N1 | 171.3° | 180.0° |
| O1 | C9 | C10 | C11 | 70.8° | 10.0° |
| O1 | C9 | N1 | C5 | 52.0° | 173.5° |
| O1 | C9 | N1 | C36 | 129.6° | 6.6° |
| O1 | C9 | C10 | H8 | 50.4° | 129.9° |
| O1 | C9 | C10 | H9 | 168.1° | 110.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 178.8° | 180.0° |
| C6 | C7 | C2 | C3 | 0.8° | 0.2° |
| C7 | C6 | C5 | N1 | 178.3° | 180.0° |
| C7 | C6 | C5 | C4 | 3.6° | 0.0° |
| C6 | C7 | C8 | H5 | 90.4° | 90.0° |
| C6 | C7 | C8 | H6 | 149.6° | 150.0° |
| C6 | C7 | C8 | H7 | 29.6° | 30.0° |
| C2 | C7 | C6 | C5 | 2.4° | 0.0° |
| C7 | C2 | C1 | C3 | 179.6° | 179.7° |
| C7 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C7 | C6 | H2 | 177.6° | 179.9° |
| C2 | C7 | C8 | H5 | 90.4° | 90.0° |
| C2 | C7 | C8 | H6 | 29.6° | 30.0° |
| C2 | C7 | C8 | H7 | 149.6° | 150.0° |
| C7 | C2 | C3 | H12 | 179.6° | 179.7° |
| C7 | C2 | C1 | H14 | 90.2° | 90.0° |
| C7 | C2 | C1 | H15 | 149.8° | 150.0° |
| C7 | C2 | C1 | H16 | 29.8° | 30.0° |
| C6 | C5 | N1 | C9 | 23.0° | 13.3° |
| C6 | C5 | N1 | C4 | 174.8° | 180.0° |
| C6 | C5 | N1 | C36 | 158.5° | 166.7° |
| C6 | C5 | C4 | C3 | 3.1° | 0.3° |
| C6 | C5 | C4 | N8 | 179.2° | 180.0° |
| C9 | C10 | C11 | H8 | 121.1° | 120.0° |
| C9 | C10 | C11 | H9 | 121.2° | 120.0° |
| C9 | C10 | C11 | C12 | 154.6° | 180.0° |
| C10 | C9 | N1 | C5 | 119.2° | 6.5° |
| C10 | C9 | N1 | C36 | 59.2° | 173.4° |
| C9 | C10 | C11 | H3 | 36.1° | 60.0° |
| C9 | C10 | C11 | H4 | 86.9° | 60.0° |
| C9 | C10 | H8 | H9 | 116.4° | 120.0° |
| N1 | C9 | C10 | C11 | 117.9° | 170.0° |
| C9 | N1 | C5 | C36 | 178.4° | 179.9° |
| C9 | N1 | C5 | C4 | 151.8° | 166.8° |
| C9 | N1 | C36 | C39 | 27.7° | 13.3° |
| C9 | N1 | C36 | C37 | 151.6° | 166.6° |
| N1 | C9 | C10 | H8 | 121.0° | 50.1° |
| N1 | C9 | C10 | H9 | 3.2° | 70.0° |
| C1 | C2 | C3 | C4 | 179.2° | 179.8° |
| C1 | C2 | C3 | H12 | 0.8° | 0.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H16 | 120.0° | 119.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.5° |
| C2 | C3 | C4 | H12 | 180.0° | 179.8° |
| C2 | C3 | C4 | N8 | 179.2° | 179.8° |
| C3 | C2 | C1 | H14 | 90.2° | 89.8° |
| C3 | C2 | C1 | H15 | 29.8° | 30.3° |
| C3 | C2 | C1 | H16 | 149.8° | 150.2° |
| C10 | C11 | C12 | H3 | 118.5° | 120.1° |
| C10 | C11 | C12 | H4 | 118.5° | 120.0° |
| C10 | C11 | C12 | C13 | 163.5° | 90.0° |
| C10 | C11 | C12 | C35 | 14.2° | 90.5° |
| C10 | C11 | H3 | H4 | 124.2° | 120.0° |
| C11 | C10 | H8 | H9 | 116.3° | 120.0° |
| C11 | C12 | C13 | C35 | 177.6° | 179.5° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C35 | C34 | 178.2° | 179.7° |
| C12 | C11 | H3 | H4 | 124.2° | 119.9° |
| C12 | C11 | C10 | H8 | 84.3° | 60.0° |
| C12 | C11 | C10 | H9 | 33.4° | 60.0° |
| C11 | C12 | C13 | H10 | 0.7° | 0.0° |
| C11 | C12 | C35 | H36 | 1.8° | 0.5° |
| N1 | C5 | C4 | C3 | 178.0° | 179.7° |
| N1 | C5 | C4 | N8 | 4.3° | 0.0° |
| C5 | N1 | C36 | C39 | 153.8° | 166.6° |
| C5 | N1 | C36 | C37 | 26.9° | 13.5° |
| N1 | C5 | C6 | H2 | 1.7° | 0.1° |
| C4 | C5 | N1 | C36 | 26.7° | 13.3° |
| C5 | C4 | C3 | N8 | 177.6° | 179.7° |
| C5 | C4 | N8 | C37 | 18.9° | 13.6° |
| C5 | C4 | N8 | C40 | 166.4° | 166.3° |
| C4 | C5 | C6 | H2 | 176.4° | 179.9° |
| C5 | C4 | C3 | H12 | 178.4° | 179.7° |
| N1 | C36 | C39 | O5 | 2.4° | 0.0° |
| N1 | C36 | C39 | C37 | 179.3° | 179.9° |
| N1 | C36 | C39 | N7 | 179.0° | 180.0° |
| N1 | C36 | C37 | N8 | 4.4° | 0.0° |
| N1 | C36 | C37 | N6 | 179.5° | 180.0° |
| C30 | C31 | N4 | H31 | 121.0° | 120.3° |
| C30 | C31 | N4 | H32 | 120.9° | 120.3° |
| C31 | C30 | C29 | C25 | 179.2° | 179.7° |
| C31 | C30 | C29 | C28 | 179.9° | 179.6° |
| C30 | C31 | N4 | C22 | 104.3° | 176.0° |
| C30 | C31 | N4 | C23 | 22.1° | 52.6° |
| C31 | C30 | C25 | C26 | 179.7° | 179.5° |
| C31 | C30 | C25 | C24 | 1.3° | 0.7° |
| C31 | C30 | C29 | H30 | 0.1° | 0.4° |
| C30 | C31 | H31 | H32 | 117.0° | 119.5° |
| N4 | C31 | C30 | C29 | 173.7° | 162.6° |
| C31 | N4 | C22 | C21 | 157.9° | 66.0° |
| C31 | N4 | C22 | C23 | 127.0° | 123.0° |
| N4 | C31 | C30 | C25 | 7.2° | 17.7° |
| C31 | N4 | C23 | C24 | 58.0° | 71.3° |
| C31 | N4 | C22 | H21 | 36.9° | 53.9° |
| C31 | N4 | C22 | H22 | 81.2° | 173.9° |
| C31 | N4 | C23 | H23 | 178.5° | 169.0° |
| C31 | N4 | C23 | H24 | 62.4° | 48.5° |
| N4 | C31 | H31 | H32 | 117.0° | 119.5° |
| C30 | C29 | C28 | H30 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.3° | 0.0° |
| C29 | C30 | C25 | C26 | 1.2° | 0.1° |
| C29 | C30 | C25 | C24 | 179.5° | 179.6° |
| C30 | C29 | C28 | H29 | 179.7° | 180.0° |
| C29 | C30 | C31 | H31 | 65.4° | 77.1° |
| C29 | C30 | C31 | H32 | 52.7° | 42.3° |
| C28 | C29 | C30 | C25 | 0.9° | 0.1° |
| C29 | C28 | C27 | H29 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.0° | 0.1° |
| C29 | C28 | C27 | H28 | 180.0° | 179.9° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C12 | C35 | C34 | 0.5° | 0.8° |
| C12 | C13 | C14 | C15 | 1.9° | 0.0° |
| C12 | C13 | C14 | H1 | 178.2° | 179.8° |
| C13 | C12 | C11 | H3 | 78.0° | 30.1° |
| C13 | C12 | C11 | H4 | 44.9° | 150.0° |
| C13 | C12 | C35 | H36 | 179.5° | 180.0° |
| C35 | C12 | C13 | C14 | 1.7° | 0.5° |
| C12 | C35 | C34 | H36 | 180.0° | 179.3° |
| C12 | C35 | C34 | C15 | 0.6° | 0.5° |
| C35 | C12 | C11 | H3 | 104.4° | 149.4° |
| C35 | C12 | C11 | H4 | 132.7° | 29.5° |
| C35 | C12 | C13 | H10 | 178.3° | 179.5° |
| C12 | C35 | C34 | H35 | 179.5° | 179.4° |
| C21 | C22 | N4 | H21 | 121.0° | 120.0° |
| C21 | C22 | N4 | H22 | 121.0° | 120.0° |
| C22 | C21 | O3 | C20 | 132.4° | 120.0° |
| C22 | C21 | O3 | H20 | 113.2° | 120.0° |
| C22 | C21 | C20 | H20 | 113.7° | 120.0° |
| C21 | C22 | N4 | C23 | 75.2° | 171.0° |
| C22 | C21 | C20 | N3 | 63.1° | 180.0° |
| C22 | C21 | C20 | H18 | 59.4° | 60.0° |
| C22 | C21 | C20 | H19 | 174.3° | 60.0° |
| C21 | C22 | H21 | H22 | 117.0° | 120.0° |
| C22 | C21 | O3 | H61 | 180.0° | 60.0° |
| N4 | C22 | C21 | O3 | 9.5° | 65.0° |
| N4 | C22 | C21 | C20 | 123.1° | 175.0° |
| C22 | N4 | C23 | C24 | 70.4° | 165.3° |
| N4 | C22 | C21 | H20 | 123.3° | 55.0° |
| N4 | C22 | H21 | H22 | 117.0° | 120.1° |
| C22 | N4 | C23 | H23 | 50.1° | 45.6° |
| C22 | N4 | C23 | H24 | 169.2° | 74.9° |
| C22 | N4 | C31 | H31 | 16.7° | 55.7° |
| C22 | N4 | C31 | H32 | 134.8° | 63.7° |
| C3 | C4 | N8 | C37 | 158.7° | 166.1° |
| C3 | C4 | N8 | C40 | 16.0° | 14.0° |
| O5 | C39 | C36 | N7 | 178.6° | 180.0° |
| O5 | C39 | C36 | C37 | 178.3° | 179.9° |
| O5 | C39 | N7 | C38 | 178.2° | 180.0° |
| O5 | C39 | N7 | H56 | 1.8° | 0.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.8° |
| C13 | C14 | C15 | C34 | 0.8° | 0.3° |
| C13 | C14 | C15 | N2 | 177.2° | 179.8° |
| C30 | C25 | C26 | C27 | 0.9° | 0.0° |
| C30 | C25 | C26 | C24 | 178.3° | 179.8° |
| C30 | C25 | C24 | C23 | 31.6° | 17.0° |
| C30 | C25 | C24 | H25 | 151.4° | 137.2° |
| C30 | C25 | C24 | H26 | 88.2° | 103.0° |
| C30 | C25 | C26 | H27 | 179.1° | 179.9° |
| C25 | C30 | C29 | H30 | 179.1° | 179.9° |
| C25 | C30 | C31 | H31 | 113.8° | 102.6° |
| C25 | C30 | C31 | H32 | 128.1° | 138.0° |
| C28 | C27 | C26 | H28 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.1° |
| C28 | C27 | C26 | H27 | 179.7° | 180.0° |
| C27 | C28 | C29 | H30 | 179.7° | 180.0° |
| O3 | C21 | C20 | H20 | 115.0° | 120.0° |
| O3 | C21 | C20 | N3 | 68.2° | 60.0° |
| O3 | C21 | C20 | H18 | 169.2° | 180.0° |
| O3 | C21 | C20 | H19 | 54.4° | 60.0° |
| O3 | C21 | C22 | H21 | 111.5° | 175.0° |
| O3 | C21 | C22 | H22 | 130.4° | 55.0° |
| C21 | C20 | N3 | H18 | 122.6° | 120.0° |
| C21 | C20 | N3 | H19 | 122.6° | 120.0° |
| C21 | C20 | N3 | C19 | 157.2° | 180.0° |
| C21 | C20 | N3 | H13 | 22.8° | 0.0° |
| C21 | C20 | H18 | H19 | 111.1° | 120.0° |
| C20 | C21 | C22 | H21 | 115.9° | 55.0° |
| C20 | C21 | C22 | H22 | 2.1° | 64.9° |
| C20 | C21 | O3 | H61 | 47.6° | 60.0° |
| C4 | N8 | C37 | C36 | 18.9° | 13.6° |
| C4 | N8 | C37 | C40 | 174.7° | 180.0° |
| C4 | N8 | C37 | N6 | 157.0° | 166.3° |
| C4 | N8 | C40 | C41 | 69.8° | 90.3° |
| N8 | C4 | C3 | H12 | 0.8° | 0.0° |
| C4 | N8 | C40 | H38 | 169.3° | 149.7° |
| C4 | N8 | C40 | H39 | 51.0° | 29.7° |
| N4 | C23 | C24 | C25 | 62.6° | 50.4° |
| N4 | C23 | C24 | H23 | 120.5° | 119.7° |
| N4 | C23 | C24 | H24 | 120.4° | 119.9° |
| C23 | N4 | C22 | H21 | 163.8° | 69.1° |
| C23 | N4 | C22 | H22 | 45.8° | 51.0° |
| N4 | C23 | H23 | H24 | 118.6° | 120.6° |
| N4 | C23 | C24 | H25 | 177.6° | 170.5° |
| N4 | C23 | C24 | H26 | 57.2° | 69.6° |
| C23 | N4 | C31 | H31 | 143.0° | 67.7° |
| C23 | N4 | C31 | H32 | 98.9° | 172.9° |
| C35 | C34 | C15 | C14 | 0.4° | 0.0° |
| C35 | C34 | C15 | H35 | 180.0° | 179.9° |
| C35 | C34 | C15 | N2 | 178.5° | 180.0° |
| C39 | C36 | C37 | N8 | 176.2° | 179.9° |
| C39 | C36 | C37 | N6 | 0.2° | 0.1° |
| C36 | C39 | N7 | C38 | 0.5° | 0.0° |
| C36 | C39 | N7 | H56 | 179.5° | 180.0° |
| C37 | C36 | C39 | N7 | 0.3° | 0.1° |
| C36 | C37 | N8 | N6 | 175.9° | 180.0° |
| C36 | C37 | N8 | C40 | 166.4° | 166.3° |
| C36 | C37 | N6 | C38 | 0.6° | 0.1° |
| C36 | C37 | N6 | H37 | 179.4° | 180.0° |
| C39 | N7 | C38 | H56 | 180.0° | 180.0° |
| C39 | N7 | C38 | N6 | 0.1° | 0.0° |
| C39 | N7 | C38 | O4 | 179.8° | 179.9° |
| C14 | C15 | C34 | N2 | 178.1° | 179.9° |
| C14 | C15 | N2 | C16 | 159.9° | 144.0° |
| C15 | C14 | C13 | H10 | 178.2° | 180.0° |
| C14 | C15 | N2 | H11 | 20.1° | 36.0° |
| C14 | C15 | C34 | H35 | 179.6° | 180.0° |
| C20 | N3 | C19 | H13 | 180.0° | 179.9° |
| C20 | N3 | C19 | C18 | 37.3° | 180.0° |
| C20 | N3 | C19 | O2 | 142.6° | 0.0° |
| N3 | C20 | H18 | H19 | 111.2° | 120.0° |
| N3 | C20 | C21 | H20 | 176.8° | 60.0° |
| C34 | C15 | N2 | C16 | 18.1° | 35.9° |
| C34 | C15 | C14 | H1 | 179.2° | 179.9° |
| C34 | C15 | N2 | H11 | 161.9° | 144.0° |
| C15 | C34 | C35 | H36 | 179.5° | 179.8° |
| C27 | C26 | C25 | H27 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 179.2° | 179.7° |
| C26 | C27 | C28 | H29 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 146.7° | 163.2° |
| C26 | C25 | C24 | H25 | 27.0° | 43.1° |
| C26 | C25 | C24 | H26 | 93.5° | 76.8° |
| C25 | C26 | C27 | H28 | 179.7° | 179.9° |
| C25 | C24 | C23 | H25 | 119.8° | 120.1° |
| C25 | C24 | C23 | H26 | 119.8° | 120.0° |
| C25 | C24 | C23 | H23 | 177.0° | 170.1° |
| C25 | C24 | C23 | H24 | 57.8° | 69.5° |
| C25 | C24 | H25 | H26 | 120.7° | 119.7° |
| C24 | C25 | C26 | H27 | 0.8° | 0.3° |
| C37 | N8 | C40 | C41 | 104.8° | 89.7° |
| N8 | C37 | N6 | C38 | 176.5° | 179.9° |
| C37 | N8 | C40 | H38 | 16.1° | 30.3° |
| C37 | N8 | C40 | H39 | 134.4° | 150.3° |
| N8 | C37 | N6 | H37 | 3.5° | 0.0° |
| C40 | N8 | C37 | N6 | 17.7° | 13.7° |
| N8 | C40 | C41 | H38 | 120.9° | 119.9° |
| N8 | C40 | C41 | H39 | 120.9° | 120.1° |
| N8 | C40 | C41 | O6 | 32.6° | 65.4° |
| N8 | C40 | C41 | C42 | 156.1° | 174.6° |
| N8 | C40 | H38 | H39 | 117.3° | 120.0° |
| N8 | C40 | C41 | H40 | 84.2° | 54.6° |
| C15 | N2 | C16 | H11 | 180.0° | 180.0° |
| C15 | N2 | C16 | C17 | 146.3° | 177.2° |
| C15 | N2 | C16 | N5 | 33.3° | 3.0° |
| N2 | C15 | C14 | H1 | 2.8° | 0.0° |
| N2 | C15 | C34 | H35 | 1.6° | 0.1° |
| C24 | C23 | H23 | H24 | 118.6° | 120.4° |
| C23 | C24 | H25 | H26 | 120.6° | 119.8° |
| C37 | N6 | C38 | N7 | 0.5° | 0.0° |
| C37 | N6 | C38 | H37 | 180.0° | 179.9° |
| C37 | N6 | C38 | O4 | 179.7° | 179.9° |
| N7 | C38 | N6 | O4 | 179.9° | 179.9° |
| N7 | C38 | N6 | H37 | 179.6° | 179.9° |
| N2 | C16 | C17 | N5 | 179.7° | 179.7° |
| N2 | C16 | C17 | C18 | 177.8° | 180.0° |
| N2 | C16 | N5 | C33 | 178.4° | 179.7° |
| N2 | C16 | C17 | H17 | 2.2° | 0.0° |
| N3 | C19 | C18 | C17 | 30.6° | 180.0° |
| N3 | C19 | C18 | O2 | 179.9° | 180.0° |
| N3 | C19 | C18 | C32 | 147.3° | 0.0° |
| C19 | N3 | C20 | H18 | 80.2° | 60.0° |
| C19 | N3 | C20 | H19 | 34.6° | 60.0° |
| C40 | C41 | O6 | C42 | 125.7° | 120.0° |
| C40 | C41 | O6 | H40 | 115.9° | 120.0° |
| C40 | C41 | C42 | H40 | 119.8° | 120.0° |
| C40 | C41 | C42 | C43 | 176.7° | 175.0° |
| C40 | C41 | C42 | O7 | 56.6° | 55.0° |
| C41 | C40 | H38 | H39 | 117.2° | 120.0° |
| C40 | C41 | C42 | H41 | 62.3° | 65.0° |
| C40 | C41 | O6 | H62 | 180.0° | 64.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | N5 | C33 | 1.2° | 0.5° |
| C16 | C17 | C18 | C19 | 176.7° | 180.0° |
| C16 | C17 | C18 | C32 | 1.4° | 0.0° |
| C17 | C16 | N2 | H11 | 33.6° | 2.8° |
| N5 | C16 | C17 | C18 | 1.9° | 0.3° |
| C16 | N5 | C33 | C32 | 0.1° | 0.5° |
| N5 | C16 | N2 | H11 | 146.7° | 177.0° |
| N5 | C16 | C17 | H17 | 178.1° | 179.7° |
| C16 | N5 | C33 | H34 | 179.9° | 179.7° |
| O6 | C41 | C42 | H40 | 119.2° | 120.0° |
| O6 | C41 | C42 | C43 | 55.7° | 55.0° |
| O6 | C41 | C42 | O7 | 64.5° | 65.0° |
| O6 | C41 | C40 | H38 | 88.3° | 174.6° |
| O6 | C41 | C40 | H39 | 153.4° | 54.6° |
| O6 | C41 | C42 | H41 | 176.7° | 175.0° |
| C17 | C18 | C19 | C32 | 177.9° | 179.9° |
| C17 | C18 | C19 | O2 | 149.4° | 0.0° |
| C17 | C18 | C32 | C33 | 0.4° | 0.0° |
| C17 | C18 | C32 | H33 | 179.7° | 179.9° |
| N6 | C38 | N7 | H56 | 179.9° | 180.0° |
| N5 | C33 | C32 | C18 | 0.3° | 0.3° |
| N5 | C33 | C32 | H34 | 180.0° | 179.7° |
| N5 | C33 | C32 | H33 | 179.7° | 179.8° |
| C41 | C42 | C43 | O7 | 119.9° | 120.0° |
| C41 | C42 | C43 | H41 | 121.0° | 120.0° |
| C41 | C42 | O7 | H41 | 117.9° | 120.0° |
| C41 | C42 | C43 | O8 | 65.9° | 55.0° |
| C41 | C42 | C43 | C44 | 170.6° | 175.0° |
| C42 | C41 | C40 | H38 | 35.2° | 54.6° |
| C42 | C41 | C40 | H39 | 83.0° | 65.4° |
| C41 | C42 | C43 | H42 | 53.1° | 65.0° |
| C42 | C41 | O6 | H62 | 54.3° | 56.0° |
| C41 | C42 | O7 | H63 | 180.0° | 60.0° |
| O4 | C38 | N7 | H56 | 0.2° | 0.1° |
| O4 | C38 | N6 | H37 | 0.3° | 0.1° |
| C19 | C18 | C32 | C33 | 177.5° | 180.0° |
| C18 | C19 | N3 | H13 | 142.7° | 0.1° |
| C19 | C18 | C17 | H17 | 3.3° | 0.0° |
| C19 | C18 | C32 | H33 | 2.5° | 0.1° |
| C32 | C18 | C19 | O2 | 32.7° | 180.0° |
| C18 | C32 | C33 | H33 | 180.0° | 179.9° |
| C32 | C18 | C17 | H17 | 178.6° | 180.0° |
| C18 | C32 | C33 | H34 | 179.7° | 180.0° |
| O2 | C19 | N3 | H13 | 37.4° | 179.9° |
| O17 | C53 | C47 | C54 | 115.3° | 118.6° |
| O17 | C53 | C47 | H51 | 124.9° | 122.7° |
| O17 | C53 | C54 | H51 | 129.1° | 122.8° |
| O17 | C53 | C54 | O18 | 31.0° | 0.0° |
| O17 | C53 | C47 | N9 | 98.5° | 98.6° |
| O17 | C53 | C47 | O16 | 135.1° | 142.6° |
| O17 | C53 | C54 | C46 | 94.3° | 118.6° |
| O17 | C53 | C47 | H48 | 21.5° | 23.7° |
| O17 | C53 | C54 | H52 | 151.8° | 122.7° |
| C43 | C42 | O7 | H41 | 118.2° | 120.0° |
| C42 | C43 | O8 | C44 | 125.7° | 120.0° |
| C42 | C43 | O8 | H42 | 118.3° | 120.0° |
| C42 | C43 | C44 | H42 | 117.4° | 120.0° |
| C42 | C43 | C44 | O9 | 171.3° | 175.0° |
| C43 | C42 | C41 | H40 | 63.6° | 65.0° |
| C42 | C43 | C44 | H43 | 51.0° | 65.0° |
| C42 | C43 | C44 | H44 | 68.3° | 55.0° |
| C43 | C42 | O7 | H63 | 56.1° | 60.0° |
| C42 | C43 | O8 | H64 | 180.0° | 59.9° |
| O7 | C42 | C43 | O8 | 54.0° | 65.0° |
| O7 | C42 | C43 | C44 | 69.6° | 55.0° |
| O7 | C42 | C41 | H40 | 176.3° | 175.0° |
| O7 | C42 | C43 | H42 | 173.0° | 175.0° |
| O13 | P2 | O14 | O15 | 124.6° | 120.0° |
| O13 | P2 | O14 | O12 | 125.8° | 119.9° |
| O13 | P2 | O15 | O12 | 118.2° | 120.0° |
| O13 | P2 | O15 | C45 | 46.9° | 55.1° |
| O13 | P2 | O12 | P1 | 163.5° | 39.9° |
| O13 | P2 | O14 | H58 | 0.0° | 180.0° |
| O8 | C43 | C44 | H42 | 116.7° | 120.0° |
| O8 | C43 | C44 | O9 | 45.4° | 65.0° |
| O8 | C43 | C42 | H41 | 173.1° | 175.1° |
| O8 | C43 | C44 | H43 | 74.9° | 55.1° |
| O8 | C43 | C44 | H44 | 165.8° | 175.0° |
| C43 | C44 | O9 | H43 | 120.3° | 120.1° |
| C43 | C44 | O9 | H44 | 120.4° | 120.0° |
| C43 | C44 | O9 | P1 | 151.2° | 180.0° |
| C44 | C43 | C42 | H41 | 49.6° | 65.0° |
| C43 | C44 | H43 | H44 | 119.0° | 120.0° |
| C44 | C43 | O8 | H64 | 54.3° | 60.1° |
| N10 | C48 | N9 | H49 | 180.0° | 179.8° |
| N10 | C48 | N9 | C47 | 178.6° | 180.0° |
| N10 | C48 | N9 | C52 | 0.1° | 0.0° |
| C48 | N10 | C49 | C52 | 0.3° | 0.0° |
| C48 | N10 | C49 | C50 | 178.9° | 180.0° |
| N9 | C48 | N10 | C49 | 0.3° | 0.0° |
| C48 | N9 | C47 | C53 | 139.0° | 91.9° |
| C48 | N9 | C47 | C52 | 178.4° | 179.9° |
| C48 | N9 | C47 | O16 | 96.5° | 23.5° |
| C48 | N9 | C52 | C49 | 0.1° | 0.0° |
| C48 | N9 | C52 | N13 | 179.4° | 180.0° |
| C48 | N9 | C47 | H48 | 19.3° | 145.7° |
| N10 | C49 | C52 | N9 | 0.3° | 0.0° |
| N10 | C49 | C52 | C50 | 179.4° | 180.0° |
| N10 | C49 | C52 | N13 | 179.2° | 180.0° |
| N10 | C49 | C50 | N11 | 0.1° | 0.1° |
| N10 | C49 | C50 | N12 | 179.9° | 180.0° |
| C49 | N10 | C48 | H49 | 179.7° | 179.8° |
| C47 | C53 | C54 | H51 | 120.0° | 118.6° |
| C47 | C53 | C54 | O18 | 141.9° | 118.6° |
| C53 | C47 | N9 | O16 | 124.5° | 115.4° |
| C53 | C47 | N9 | H48 | 119.6° | 122.4° |
| C53 | C47 | O16 | H48 | 112.8° | 119.0° |
| C53 | C47 | N9 | C52 | 39.4° | 88.2° |
| C47 | C53 | C54 | C46 | 16.6° | 0.0° |
| C53 | C47 | O16 | C46 | 49.6° | 40.5° |
| C47 | C53 | C54 | H52 | 97.3° | 118.7° |
| C47 | C53 | O17 | H59 | 180.0° | 180.0° |
| C53 | C54 | O18 | C46 | 112.9° | 114.7° |
| C53 | C54 | O18 | H52 | 119.9° | 122.7° |
| C54 | C53 | C47 | N9 | 146.2° | 142.8° |
| C54 | C53 | C47 | O16 | 19.9° | 24.0° |
| C53 | C54 | C46 | H52 | 113.9° | 118.6° |
| C53 | C54 | C46 | O16 | 48.2° | 23.9° |
| C53 | C54 | C46 | C45 | 169.1° | 142.8° |
| C53 | C54 | C46 | H47 | 66.5° | 94.9° |
| C54 | C53 | C47 | H48 | 93.8° | 94.9° |
| C54 | C53 | O17 | H59 | 71.7° | 65.4° |
| C53 | C54 | O18 | H60 | 180.0° | 61.5° |
| O18 | C54 | C46 | H52 | 127.9° | 122.7° |
| O18 | C54 | C46 | O16 | 166.4° | 142.6° |
| O18 | C54 | C46 | C45 | 72.7° | 98.5° |
| O18 | C54 | C46 | H47 | 51.7° | 23.8° |
| O18 | C54 | C53 | H51 | 98.1° | 122.7° |
| O14 | P2 | O15 | O12 | 109.1° | 120.0° |
| O14 | P2 | O15 | C45 | 179.6° | 65.0° |
| O14 | P2 | O12 | P1 | 30.9° | 80.0° |
| N9 | C47 | O16 | H48 | 115.6° | 122.3° |
| C47 | N9 | C52 | C49 | 178.7° | 179.9° |
| N9 | C47 | O16 | C46 | 178.8° | 159.3° |
| C47 | N9 | C52 | N13 | 0.9° | 0.0° |
| C47 | N9 | C48 | H49 | 1.4° | 0.2° |
| N9 | C47 | C53 | H51 | 26.3° | 24.1° |
| O16 | C47 | N9 | C52 | 85.1° | 156.5° |
| C47 | O16 | C46 | C54 | 60.1° | 40.5° |
| C47 | O16 | C46 | C45 | 173.4° | 159.3° |
| C47 | O16 | C46 | H47 | 53.8° | 78.4° |
| O16 | C47 | C53 | H51 | 100.0° | 94.7° |
| N9 | C52 | C49 | N13 | 179.5° | 180.0° |
| N9 | C52 | C49 | C50 | 179.1° | 180.0° |
| N9 | C52 | N13 | C51 | 179.3° | 179.9° |
| C52 | N9 | C47 | H48 | 159.0° | 34.2° |
| C52 | N9 | C48 | H49 | 179.9° | 179.8° |
| P2 | O15 | C45 | C46 | 92.6° | 180.0° |
| O15 | P2 | O12 | P1 | 80.2° | 159.9° |
| P2 | O15 | C45 | H45 | 27.7° | 59.9° |
| P2 | O15 | C45 | H46 | 147.1° | 60.0° |
| O15 | P2 | O14 | H58 | 124.5° | 60.0° |
| O12 | P2 | O15 | C45 | 71.3° | 175.0° |
| P2 | O12 | P1 | O9 | 57.3° | 160.0° |
| P2 | O12 | P1 | O10 | 178.7° | 40.0° |
| P2 | O12 | P1 | O11 | 50.7° | 79.9° |
| O12 | P2 | O14 | H58 | 125.8° | 60.1° |
| C52 | C49 | C50 | N11 | 179.4° | 180.0° |
| C52 | C49 | C50 | N12 | 0.7° | 0.0° |
| C49 | C52 | N13 | C51 | 1.3° | 0.1° |
| C50 | C49 | C52 | N13 | 1.4° | 0.1° |
| C49 | C50 | N11 | N12 | 180.0° | 180.0° |
| C49 | C50 | N12 | C51 | 0.1° | 0.1° |
| C49 | C50 | N11 | H53 | 180.0° | 0.0° |
| C49 | C50 | N11 | H54 | 60.0° | 179.9° |
| C54 | C46 | O16 | C45 | 126.5° | 118.9° |
| C54 | C46 | O16 | H47 | 113.8° | 118.9° |
| C54 | C46 | C45 | H47 | 124.3° | 122.4° |
| C54 | C46 | C45 | O15 | 68.7° | 178.2° |
| C54 | C46 | C45 | H45 | 170.9° | 61.8° |
| C54 | C46 | C45 | H46 | 51.5° | 58.2° |
| C46 | C54 | C53 | H51 | 136.6° | 118.6° |
| C46 | C54 | O18 | H60 | 67.1° | 176.2° |
| O16 | C46 | C45 | H47 | 120.2° | 122.2° |
| O16 | C46 | C45 | O15 | 175.7° | 66.4° |
| O16 | C46 | C45 | H45 | 55.4° | 53.6° |
| O16 | C46 | C45 | H46 | 64.0° | 173.6° |
| C46 | O16 | C47 | H48 | 63.2° | 78.5° |
| O16 | C46 | C54 | H52 | 65.7° | 94.7° |
| C46 | C45 | O15 | H45 | 120.3° | 120.0° |
| C46 | C45 | O15 | H46 | 120.3° | 120.0° |
| C46 | C45 | H45 | H46 | 119.1° | 120.0° |
| C45 | C46 | C54 | H52 | 55.3° | 24.1° |
| C52 | N13 | C51 | N12 | 0.6° | 0.1° |
| C52 | N13 | C51 | H50 | 179.4° | 180.0° |
| C44 | O9 | P1 | O12 | 93.6° | 175.0° |
| C44 | O9 | P1 | O10 | 18.1° | 55.0° |
| C44 | O9 | P1 | O11 | 147.2° | 65.0° |
| O9 | C44 | C43 | H42 | 71.2° | 55.0° |
| O9 | C44 | H43 | H44 | 118.9° | 119.9° |
| N11 | C50 | N12 | C51 | 180.0° | 180.0° |
| C50 | N11 | H53 | H54 | 120.0° | 179.9° |
| C50 | N12 | C51 | N13 | 0.0° | 0.1° |
| C50 | N12 | C51 | H50 | 179.9° | 180.0° |
| N12 | C50 | N11 | H53 | 0.0° | 179.9° |
| N12 | C50 | N11 | H54 | 120.0° | 0.0° |
| O15 | C45 | H45 | H46 | 119.1° | 119.9° |
| O15 | C45 | C46 | H47 | 55.5° | 55.8° |
| O12 | P1 | O9 | O10 | 111.7° | 119.9° |
| O12 | P1 | O9 | O11 | 119.3° | 120.0° |
| O12 | P1 | O10 | O11 | 129.5° | 120.0° |
| O12 | P1 | O11 | H57 | 123.6° | 60.1° |
| O9 | P1 | O10 | O11 | 120.5° | 120.0° |
| P1 | O9 | C44 | H43 | 88.5° | 60.0° |
| P1 | O9 | C44 | H44 | 30.8° | 60.0° |
| O9 | P1 | O11 | H57 | 128.5° | 59.9° |
| N13 | C51 | N12 | H50 | 180.0° | 179.9° |
| O10 | P1 | O11 | H57 | 0.0° | 180.0° |
| H1 | C14 | C13 | H10 | 1.8° | 0.2° |
| H3 | C11 | C10 | H8 | 157.2° | 60.0° |
| H3 | C11 | C10 | H9 | 85.1° | 180.0° |
| H4 | C11 | C10 | H8 | 34.3° | 180.0° |
| H4 | C11 | C10 | H9 | 152.0° | 60.0° |
| H5 | C8 | H6 | H7 | 120.0° | 119.9° |
| H13 | N3 | C20 | H18 | 99.7° | 119.9° |
| H13 | N3 | C20 | H19 | 145.4° | 120.1° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H18 | C20 | C21 | H20 | 54.2° | 60.0° |
| H19 | C20 | C21 | H20 | 60.6° | NaN° |
| H20 | C21 | C22 | H21 | 2.3° | 65.0° |
| H20 | C21 | C22 | H22 | 115.7° | 175.1° |
| H20 | C21 | O3 | H61 | 66.8° | 180.0° |
| H23 | C23 | C24 | H25 | 57.2° | 69.8° |
| H23 | C23 | C24 | H26 | 63.2° | 50.1° |
| H24 | C23 | C24 | H25 | 61.9° | 50.6° |
| H24 | C23 | C24 | H26 | 177.6° | 170.5° |
| H27 | C26 | C27 | H28 | 0.4° | 0.1° |
| H28 | C27 | C28 | H29 | 0.0° | 0.1° |
| H29 | C28 | C29 | H30 | 0.3° | 0.0° |
| H33 | C32 | C33 | H34 | 0.3° | 0.1° |
| H35 | C34 | C35 | H36 | 0.5° | 0.2° |
| H38 | C40 | C41 | H40 | 155.0° | 65.3° |
| H39 | C40 | C41 | H40 | 36.7° | 174.7° |
| H40 | C41 | C42 | H41 | 57.5° | 55.0° |
| H40 | C41 | O6 | H62 | 64.1° | 176.0° |
| H41 | C42 | C43 | H42 | 67.9° | 55.0° |
| H41 | C42 | O7 | H63 | 62.1° | 180.0° |
| H42 | C43 | C44 | H43 | 168.4° | 175.0° |
| H42 | C43 | C44 | H44 | 49.1° | 65.0° |
| H42 | C43 | O8 | H64 | 61.7° | 180.0° |
| H45 | C45 | C46 | H47 | 64.8° | 175.8° |
| H46 | C45 | C46 | H47 | 175.8° | 64.2° |
| H47 | C46 | C54 | H52 | 179.6° | 146.4° |
| H48 | C47 | C53 | H51 | 146.3° | 146.4° |
| H51 | C53 | C54 | H52 | 22.7° | 0.0° |
| H51 | C53 | O17 | H59 | 56.4° | 57.3° |
| H52 | C54 | O18 | H60 | 60.1° | 61.2° |
