1SZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.39Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.36Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.43Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| C5 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| N3 | C6 | sing | 1.41Å | 1.38Å | |
| C6 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | N4 | sing | 1.36Å | 1.42Å | Aromatic |
| C9 | C11 | sing | 1.47Å | 1.47Å | |
| C9 | N4 | sing | 1.38Å | 1.43Å | Aromatic |
| N4 | C10 | sing | 1.46Å | 1.48Å | |
| C11 | N5 | sing | 1.35Å | 1.34Å | |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| N5 | C12 | sing | 1.40Å | 1.38Å | |
| C12 | N6 | sing | 1.33Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| N6 | C14 | doub | 1.32Å | 1.39Å | Aromatic |
| C13 | N7 | sing | 1.36Å | 1.41Å | Aromatic |
| C14 | C16 | sing | 1.47Å | 1.47Å | |
| C14 | N7 | sing | 1.37Å | 1.42Å | Aromatic |
| N7 | C15 | sing | 1.46Å | 1.48Å | |
| C16 | N8 | sing | 1.35Å | 1.34Å | |
| C16 | O3 | doub | 1.22Å | 1.23Å | |
| N8 | C17 | sing | 1.41Å | 1.38Å | |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C19 | doub | 1.36Å | 1.41Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | N9 | sing | 1.36Å | 1.42Å | Aromatic |
| C20 | C22 | sing | 1.47Å | 1.47Å | |
| C20 | N9 | sing | 1.38Å | 1.42Å | Aromatic |
| N9 | C21 | sing | 1.46Å | 1.48Å | |
| C22 | N10 | sing | 1.35Å | 1.33Å | |
| C22 | O4 | doub | 1.22Å | 1.23Å | |
| N10 | C23 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | N11 | sing | 1.35Å | 1.34Å | |
| C26 | O5 | doub | 1.21Å | 1.23Å | |
| N11 | C27 | sing | 1.41Å | 1.37Å | |
| C27 | C29 | doub | 1.36Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C28 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | N12 | sing | 1.36Å | 1.42Å | Aromatic |
| C30 | N12 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | C32 | sing | 1.47Å | 1.45Å | |
| N12 | C31 | sing | 1.47Å | 1.48Å | |
| C32 | N13 | sing | 1.35Å | 1.34Å | |
| C32 | O6 | doub | 1.22Å | 1.23Å | |
| N13 | C33 | sing | 1.41Å | 1.37Å | |
| C33 | C34 | sing | 1.40Å | 1.41Å | Aromatic |
| C33 | C35 | doub | 1.36Å | 1.40Å | Aromatic |
| C34 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | N14 | sing | 1.36Å | 1.42Å | Aromatic |
| C36 | N14 | sing | 1.38Å | 1.43Å | Aromatic |
| C36 | C38 | sing | 1.47Å | 1.46Å | |
| N14 | C37 | sing | 1.46Å | 1.48Å | |
| C38 | N15 | sing | 1.35Å | 1.34Å | |
| C38 | O7 | doub | 1.22Å | 1.23Å | |
| N15 | C39 | sing | 1.41Å | 1.38Å | |
| C39 | C40 | sing | 1.40Å | 1.41Å | Aromatic |
| C39 | C41 | doub | 1.36Å | 1.40Å | Aromatic |
| C40 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | N16 | sing | 1.36Å | 1.42Å | Aromatic |
| C42 | C44 | sing | 1.47Å | 1.46Å | |
| C42 | N16 | sing | 1.38Å | 1.42Å | Aromatic |
| N16 | C43 | sing | 1.46Å | 1.48Å | |
| C44 | O8 | doub | 1.22Å | 1.23Å | |
| C44 | N17 | sing | 1.35Å | 1.33Å | |
| N17 | C45 | sing | 1.41Å | 1.38Å | |
| C45 | C46 | sing | 1.40Å | 1.41Å | Aromatic |
| C45 | C47 | doub | 1.36Å | 1.41Å | Aromatic |
| C46 | C48 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | N18 | sing | 1.36Å | 1.43Å | Aromatic |
| C48 | N18 | sing | 1.38Å | 1.43Å | Aromatic |
| C48 | C50 | sing | 1.47Å | 1.47Å | |
| N18 | C49 | sing | 1.47Å | 1.48Å | |
| C50 | N19 | sing | 1.35Å | 1.34Å | |
| C50 | O9 | doub | 1.22Å | 1.24Å | |
| N19 | C51 | sing | 1.47Å | 1.47Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C52 | C53 | sing | 1.51Å | 1.53Å | |
| C53 | N20 | sing | 1.35Å | 1.33Å | |
| C53 | O10 | doub | 1.21Å | 1.23Å | |
| N20 | C54 | sing | 1.47Å | 1.47Å | |
| C54 | C55 | sing | 1.53Å | 1.53Å | |
| C55 | C56 | sing | 1.53Å | 1.54Å | |
| C56 | N21 | sing | 1.47Å | 1.52Å | |
| N21 | C57 | sing | 1.47Å | 1.47Å | |
| N21 | C58 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| N8 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| N10 | H23 | sing | 0.97Å | 1.00Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| N11 | H30 | sing | 0.97Å | 1.00Å | |
| C28 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | H32 | sing | 1.08Å | 1.08Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | H35 | sing | 1.09Å | 1.10Å | |
| N13 | H36 | sing | 0.97Å | 1.00Å | |
| C34 | H37 | sing | 1.08Å | 1.08Å | |
| C35 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | H40 | sing | 1.09Å | 1.10Å | |
| C37 | H41 | sing | 1.09Å | 1.10Å | |
| N15 | H42 | sing | 0.97Å | 1.00Å | |
| C40 | H43 | sing | 1.08Å | 1.08Å | |
| C41 | H44 | sing | 1.08Å | 1.08Å | |
| C43 | H45 | sing | 1.09Å | 1.10Å | |
| C43 | H46 | sing | 1.09Å | 1.10Å | |
| C43 | H47 | sing | 1.09Å | 1.10Å | |
| N17 | H48 | sing | 0.97Å | 1.00Å | |
| C46 | H49 | sing | 1.08Å | 1.08Å | |
| C47 | H50 | sing | 1.08Å | 1.08Å | |
| C49 | H51 | sing | 1.09Å | 1.10Å | |
| C49 | H52 | sing | 1.09Å | 1.10Å | |
| C49 | H53 | sing | 1.09Å | 1.10Å | |
| N19 | H54 | sing | 0.97Å | 1.00Å | |
| C51 | H55 | sing | 1.09Å | 1.10Å | |
| C51 | H56 | sing | 1.09Å | 1.10Å | |
| C52 | H57 | sing | 1.09Å | 1.10Å | |
| C52 | H58 | sing | 1.09Å | 1.10Å | |
| C54 | H59 | sing | 1.09Å | 1.10Å | |
| C55 | H60 | sing | 1.09Å | 1.10Å | |
| C55 | H61 | sing | 1.09Å | 1.10Å | |
| C56 | H62 | sing | 1.09Å | 1.10Å | |
| C56 | H63 | sing | 1.09Å | 1.10Å | |
| C57 | H65 | sing | 1.09Å | 1.10Å | |
| C57 | H66 | sing | 1.09Å | 1.10Å | |
| C57 | H67 | sing | 1.09Å | 1.10Å | |
| C58 | H68 | sing | 1.09Å | 1.10Å | |
| C58 | H69 | sing | 1.09Å | 1.10Å | |
| C58 | H70 | sing | 1.09Å | 1.10Å | |
| N20 | H71 | sing | 0.97Å | 1.00Å | |
| C54 | H72 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 108.1° | 108.4° |
| C1 | C2 | N2 | 108.3° | 107.0° |
| C2 | C1 | H1 | 125.9° | 125.8° |
| C1 | C2 | H2 | 125.9° | 126.5° |
| C1 | N1 | C3 | 109.4° | 109.2° |
| N1 | C1 | H1 | 126.0° | 125.8° |
| N1 | C3 | N2 | 108.6° | 108.3° |
| N1 | C3 | C5 | 126.8° | 125.9° |
| C2 | N2 | C3 | 105.7° | 107.0° |
| C2 | N2 | C4 | 122.9° | 126.5° |
| N2 | C2 | H2 | 125.9° | 126.4° |
| N2 | C3 | C5 | 124.6° | 125.8° |
| C3 | N2 | C4 | 131.4° | 126.5° |
| C3 | C5 | N3 | 120.4° | 120.0° |
| C3 | C5 | O1 | 116.9° | 120.0° |
| N2 | C4 | H3 | 109.5° | 109.5° |
| N2 | C4 | H4 | 109.4° | 109.5° |
| N2 | C4 | H5 | 109.4° | 109.4° |
| N3 | C5 | O1 | 122.7° | 120.0° |
| C5 | N3 | C6 | 122.6° | 120.0° |
| C5 | N3 | H6 | 118.7° | 120.0° |
| N3 | C6 | C8 | 126.6° | 126.1° |
| N3 | C6 | C7 | 125.8° | 126.1° |
| C6 | N3 | H6 | 118.7° | 120.0° |
| C8 | C6 | C7 | 107.6° | 107.8° |
| C6 | C8 | N4 | 109.2° | 108.8° |
| C6 | C8 | H8 | 125.4° | 125.7° |
| C6 | C7 | C9 | 108.4° | 107.1° |
| C6 | C7 | H7 | 125.8° | 126.5° |
| C7 | C9 | C11 | 129.5° | 126.1° |
| C7 | C9 | N4 | 108.2° | 107.7° |
| C9 | C7 | H7 | 125.8° | 126.5° |
| C8 | N4 | C9 | 106.6° | 108.7° |
| C8 | N4 | C10 | 122.5° | 125.7° |
| N4 | C8 | H8 | 125.4° | 125.6° |
| C11 | C9 | N4 | 122.3° | 126.2° |
| C9 | C11 | N5 | 123.4° | 120.0° |
| C9 | C11 | O2 | 115.1° | 120.0° |
| C9 | N4 | C10 | 131.0° | 125.6° |
| N4 | C10 | H9 | 109.5° | 109.5° |
| N4 | C10 | H10 | 109.5° | 109.5° |
| N4 | C10 | H11 | 109.5° | 109.5° |
| N5 | C11 | O2 | 121.5° | 120.0° |
| C11 | N5 | C12 | 120.4° | 120.0° |
| C11 | N5 | H12 | 119.8° | 120.0° |
| N5 | C12 | N6 | 128.0° | 125.9° |
| N5 | C12 | C13 | 125.3° | 125.9° |
| C12 | N5 | H12 | 119.8° | 120.0° |
| N6 | C12 | C13 | 106.7° | 108.2° |
| C12 | N6 | C14 | 108.8° | 109.2° |
| C12 | C13 | N7 | 109.7° | 107.0° |
| C12 | C13 | H13 | 125.1° | 126.5° |
| N6 | C14 | C16 | 131.3° | 125.7° |
| N6 | C14 | N7 | 108.2° | 108.5° |
| C13 | N7 | C14 | 106.5° | 107.1° |
| C13 | N7 | C15 | 122.4° | 126.5° |
| N7 | C13 | H13 | 125.2° | 126.5° |
| C16 | C14 | N7 | 120.5° | 125.8° |
| C14 | C16 | N8 | 125.0° | 120.0° |
| C14 | C16 | O3 | 114.2° | 120.0° |
| C14 | N7 | C15 | 131.1° | 126.5° |
| N7 | C15 | H14 | 109.5° | 109.5° |
| N7 | C15 | H15 | 109.4° | 109.5° |
| N7 | C15 | H16 | 109.5° | 109.5° |
| N8 | C16 | O3 | 120.8° | 120.0° |
| C16 | N8 | C17 | 119.3° | 120.0° |
| C16 | N8 | H17 | 120.3° | 120.0° |
| N8 | C17 | C18 | 126.9° | 126.1° |
| N8 | C17 | C19 | 126.3° | 126.1° |
| C17 | N8 | H17 | 120.3° | 120.0° |
| C18 | C17 | C19 | 106.7° | 107.7° |
| C17 | C18 | C20 | 108.6° | 107.1° |
| C17 | C18 | H18 | 125.7° | 126.5° |
| C17 | C19 | N9 | 110.0° | 108.8° |
| C17 | C19 | H19 | 125.0° | 125.6° |
| C18 | C20 | C22 | 127.9° | 126.2° |
| C18 | C20 | N9 | 108.6° | 107.7° |
| C20 | C18 | H18 | 125.7° | 126.4° |
| C19 | N9 | C20 | 106.1° | 108.7° |
| C19 | N9 | C21 | 122.6° | 125.7° |
| N9 | C19 | H19 | 125.0° | 125.6° |
| C22 | C20 | N9 | 123.5° | 126.1° |
| C20 | C22 | N10 | 119.7° | 120.0° |
| C20 | C22 | O4 | 118.1° | 120.0° |
| C20 | N9 | C21 | 131.3° | 125.7° |
| N9 | C21 | H20 | 109.5° | 109.5° |
| N9 | C21 | H21 | 109.5° | 109.5° |
| N9 | C21 | H22 | 109.5° | 109.5° |
| N10 | C22 | O4 | 122.1° | 120.0° |
| C22 | N10 | C23 | 122.7° | 120.0° |
| C22 | N10 | H23 | 118.6° | 120.0° |
| N10 | C23 | C24 | 110.2° | 109.5° |
| C23 | N10 | H23 | 118.7° | 119.9° |
| N10 | C23 | H24 | 109.3° | 109.4° |
| N10 | C23 | H25 | 109.3° | 109.5° |
| C23 | C24 | C25 | 112.1° | 109.5° |
| C24 | C23 | H24 | 109.3° | 109.5° |
| C24 | C23 | H25 | 109.3° | 109.5° |
| C23 | C24 | H26 | 108.8° | 109.5° |
| C23 | C24 | H27 | 108.8° | 109.5° |
| C24 | C25 | C26 | 114.1° | 109.5° |
| C25 | C24 | H26 | 108.8° | 109.4° |
| C25 | C24 | H27 | 108.8° | 109.5° |
| C24 | C25 | H28 | 108.3° | 109.4° |
| C24 | C25 | H29 | 108.3° | 109.5° |
| C25 | C26 | N11 | 121.0° | 119.9° |
| C25 | C26 | O5 | 116.2° | 120.0° |
| C26 | C25 | H28 | 108.3° | 109.4° |
| C26 | C25 | H29 | 108.3° | 109.5° |
| N11 | C26 | O5 | 122.8° | 120.0° |
| C26 | N11 | C27 | 120.9° | 120.0° |
| C26 | N11 | H30 | 119.5° | 120.0° |
| N11 | C27 | C29 | 126.5° | 126.1° |
| N11 | C27 | C28 | 125.7° | 126.2° |
| C27 | N11 | H30 | 119.6° | 120.0° |
| C29 | C27 | C28 | 107.8° | 107.7° |
| C27 | C29 | N12 | 109.2° | 108.8° |
| C27 | C29 | H32 | 125.4° | 125.6° |
| C27 | C28 | C30 | 108.1° | 107.1° |
| C27 | C28 | H31 | 126.0° | 126.4° |
| C28 | C30 | N12 | 108.9° | 107.7° |
| C28 | C30 | C32 | 128.0° | 126.1° |
| C30 | C28 | H31 | 126.0° | 126.5° |
| C29 | N12 | C30 | 106.1° | 108.7° |
| C29 | N12 | C31 | 122.6° | 125.6° |
| N12 | C29 | H32 | 125.4° | 125.6° |
| N12 | C30 | C32 | 123.1° | 126.2° |
| C30 | N12 | C31 | 131.3° | 125.7° |
| C30 | C32 | N13 | 121.3° | 120.0° |
| C30 | C32 | O6 | 116.2° | 120.0° |
| N12 | C31 | H33 | 109.5° | 109.4° |
| N12 | C31 | H34 | 109.4° | 109.4° |
| N12 | C31 | H35 | 109.5° | 109.5° |
| N13 | C32 | O6 | 122.5° | 120.0° |
| C32 | N13 | C33 | 121.4° | 120.0° |
| C32 | N13 | H36 | 119.3° | 120.0° |
| N13 | C33 | C34 | 125.6° | 126.1° |
| N13 | C33 | C35 | 126.7° | 126.1° |
| C33 | N13 | H36 | 119.3° | 120.0° |
| C34 | C33 | C35 | 107.7° | 107.7° |
| C33 | C34 | C36 | 108.1° | 107.1° |
| C33 | C34 | H37 | 125.9° | 126.4° |
| C33 | C35 | N14 | 109.3° | 108.7° |
| C33 | C35 | H38 | 125.4° | 125.6° |
| C34 | C36 | N14 | 108.8° | 107.7° |
| C34 | C36 | C38 | 128.2° | 126.2° |
| C36 | C34 | H37 | 126.0° | 126.4° |
| C35 | N14 | C36 | 106.2° | 108.7° |
| C35 | N14 | C37 | 122.5° | 125.6° |
| N14 | C35 | H38 | 125.3° | 125.6° |
| N14 | C36 | C38 | 123.1° | 126.2° |
| C36 | N14 | C37 | 131.3° | 125.7° |
| C36 | C38 | N15 | 121.5° | 120.0° |
| C36 | C38 | O7 | 116.2° | 120.0° |
| N14 | C37 | H39 | 109.5° | 109.5° |
| N14 | C37 | H40 | 109.4° | 109.5° |
| N14 | C37 | H41 | 109.5° | 109.5° |
| N15 | C38 | O7 | 122.3° | 120.0° |
| C38 | N15 | C39 | 122.0° | 120.0° |
| C38 | N15 | H42 | 119.0° | 119.9° |
| N15 | C39 | C40 | 125.8° | 126.1° |
| N15 | C39 | C41 | 126.7° | 126.2° |
| C39 | N15 | H42 | 119.0° | 120.0° |
| C40 | C39 | C41 | 107.5° | 107.7° |
| C39 | C40 | C42 | 108.2° | 107.1° |
| C39 | C40 | H43 | 125.9° | 126.5° |
| C39 | C41 | N16 | 109.4° | 108.8° |
| C39 | C41 | H44 | 125.3° | 125.5° |
| C40 | C42 | C44 | 128.5° | 126.2° |
| C40 | C42 | N16 | 108.5° | 107.7° |
| C42 | C40 | H43 | 125.9° | 126.4° |
| C41 | N16 | C42 | 106.3° | 108.7° |
| C41 | N16 | C43 | 122.5° | 125.7° |
| N16 | C41 | H44 | 125.3° | 125.7° |
| C44 | C42 | N16 | 122.9° | 126.2° |
| C42 | C44 | O8 | 116.6° | 120.0° |
| C42 | C44 | N17 | 121.5° | 120.0° |
| C42 | N16 | C43 | 131.1° | 125.7° |
| N16 | C43 | H45 | 109.5° | 109.4° |
| N16 | C43 | H46 | 109.5° | 109.5° |
| N16 | C43 | H47 | 109.5° | 109.5° |
| O8 | C44 | N17 | 121.9° | 120.0° |
| C44 | N17 | C45 | 122.2° | 120.0° |
| C44 | N17 | H48 | 118.9° | 120.0° |
| N17 | C45 | C46 | 124.8° | 126.2° |
| N17 | C45 | C47 | 127.8° | 126.1° |
| C45 | N17 | H48 | 118.9° | 120.1° |
| C46 | C45 | C47 | 107.4° | 107.7° |
| C45 | C46 | C48 | 109.0° | 107.1° |
| C45 | C46 | H49 | 125.5° | 126.4° |
| C45 | C47 | N18 | 109.2° | 108.8° |
| C45 | C47 | H50 | 125.4° | 125.6° |
| C46 | C48 | N18 | 108.5° | 107.7° |
| C46 | C48 | C50 | 126.5° | 126.2° |
| C48 | C46 | H49 | 125.5° | 126.5° |
| C47 | N18 | C48 | 106.0° | 108.7° |
| C47 | N18 | C49 | 122.8° | 125.7° |
| N18 | C47 | H50 | 125.4° | 125.6° |
| N18 | C48 | C50 | 125.0° | 126.2° |
| C48 | N18 | C49 | 131.2° | 125.6° |
| C48 | C50 | N19 | 119.1° | 120.0° |
| C48 | C50 | O9 | 117.9° | 120.0° |
| N18 | C49 | H51 | 109.5° | 109.5° |
| N18 | C49 | H52 | 109.5° | 109.5° |
| N18 | C49 | H53 | 109.5° | 109.5° |
| N19 | C50 | O9 | 123.0° | 120.0° |
| C50 | N19 | C51 | 123.9° | 120.0° |
| C50 | N19 | H54 | 118.1° | 120.1° |
| N19 | C51 | C52 | 111.3° | 109.5° |
| C51 | N19 | H54 | 118.1° | 119.9° |
| N19 | C51 | H55 | 109.0° | 109.4° |
| N19 | C51 | H56 | 109.0° | 109.5° |
| C51 | C52 | C53 | 115.9° | 109.5° |
| C52 | C51 | H55 | 109.0° | 109.4° |
| C52 | C51 | H56 | 109.0° | 109.5° |
| C51 | C52 | H57 | 107.8° | 109.5° |
| C51 | C52 | H58 | 107.8° | 109.5° |
| C52 | C53 | N20 | 120.8° | 120.0° |
| C52 | C53 | O10 | 117.0° | 120.0° |
| C53 | C52 | H57 | 107.8° | 109.5° |
| C53 | C52 | H58 | 107.8° | 109.4° |
| N20 | C53 | O10 | 121.9° | 120.0° |
| C53 | N20 | C54 | 119.5° | 120.0° |
| C53 | N20 | H71 | 120.3° | 120.0° |
| N20 | C54 | C55 | 115.5° | 109.5° |
| N20 | C54 | H59 | 108.0° | 109.5° |
| C54 | N20 | H71 | 120.3° | 120.0° |
| N20 | C54 | H72 | 107.9° | 109.5° |
| C54 | C55 | C56 | 113.1° | 109.5° |
| C55 | C54 | H59 | 107.9° | 109.5° |
| C54 | C55 | H60 | 108.6° | 109.4° |
| C54 | C55 | H61 | 108.6° | 109.4° |
| C55 | C54 | H72 | 108.0° | 109.5° |
| C55 | C56 | N21 | 116.6° | 109.5° |
| C56 | C55 | H60 | 108.6° | 109.5° |
| C56 | C55 | H61 | 108.5° | 109.5° |
| C55 | C56 | H62 | 107.7° | 109.5° |
| C55 | C56 | H63 | 107.7° | 109.4° |
| C56 | N21 | C57 | 110.7° | 111.0° |
| C56 | N21 | C58 | 111.8° | 111.0° |
| N21 | C56 | H62 | 107.7° | 109.5° |
| N21 | C56 | H63 | 107.6° | 109.5° |
| C57 | N21 | C58 | 112.3° | 111.0° |
| N21 | C57 | H65 | 109.5° | 109.5° |
| N21 | C57 | H66 | 109.5° | 109.5° |
| N21 | C57 | H67 | 109.5° | 109.4° |
| N21 | C58 | H68 | 109.5° | 109.5° |
| N21 | C58 | H69 | 109.4° | 109.5° |
| N21 | C58 | H70 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.4° | 109.4° |
| H20 | C21 | H22 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.4° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.4° |
| H26 | C24 | H27 | 109.5° | 109.4° |
| H28 | C25 | H29 | 109.5° | 109.5° |
| H33 | C31 | H34 | 109.5° | 109.5° |
| H33 | C31 | H35 | 109.5° | 109.5° |
| H34 | C31 | H35 | 109.5° | 109.5° |
| H39 | C37 | H40 | 109.5° | 109.5° |
| H39 | C37 | H41 | 109.5° | 109.5° |
| H40 | C37 | H41 | 109.5° | 109.4° |
| H45 | C43 | H46 | 109.5° | 109.4° |
| H45 | C43 | H47 | 109.5° | 109.4° |
| H46 | C43 | H47 | 109.5° | 109.5° |
| H51 | C49 | H52 | 109.5° | 109.5° |
| H51 | C49 | H53 | 109.5° | 109.4° |
| H52 | C49 | H53 | 109.5° | 109.5° |
| H55 | C51 | H56 | 109.5° | 109.5° |
| H57 | C52 | H58 | 109.4° | 109.5° |
| H59 | C54 | H72 | 109.5° | 109.5° |
| H60 | C55 | H61 | 109.5° | 109.5° |
| H62 | C56 | H63 | 109.5° | 109.5° |
| H65 | C57 | H66 | 109.5° | 109.5° |
| H65 | C57 | H67 | 109.5° | 109.4° |
| H66 | C57 | H67 | 109.5° | 109.5° |
| H68 | C58 | H69 | 109.4° | 109.5° |
| H68 | C58 | H70 | 109.5° | 109.4° |
| H69 | C58 | H70 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 180.0° | 179.8° |
| C2 | C1 | N1 | C3 | 0.0° | 0.1° |
| C1 | C2 | N2 | H2 | 180.0° | 179.9° |
| C1 | C2 | N2 | C3 | 0.1° | 0.0° |
| C1 | C2 | N2 | C4 | 180.0° | 179.9° |
| N1 | C1 | C2 | N2 | 0.1° | 0.0° |
| C1 | N1 | C3 | N2 | 0.1° | 0.1° |
| C1 | N1 | C3 | C5 | 179.8° | 180.0° |
| N1 | C1 | C2 | H2 | 180.0° | 179.9° |
| N1 | C3 | N2 | C2 | 0.1° | 0.0° |
| N1 | C3 | N2 | C5 | 179.9° | 179.9° |
| N1 | C3 | N2 | C4 | 180.0° | 180.0° |
| N1 | C3 | C5 | N3 | 0.0° | 0.1° |
| N1 | C3 | C5 | O1 | 179.2° | 179.9° |
| C3 | N1 | C1 | H1 | 180.0° | 179.8° |
| C2 | N2 | C3 | C4 | 179.9° | 180.0° |
| C2 | N2 | C3 | C5 | 179.8° | 179.9° |
| N2 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | N2 | C4 | H3 | 180.0° | 90.0° |
| C2 | N2 | C4 | H4 | 60.0° | 150.0° |
| C2 | N2 | C4 | H5 | 60.0° | 30.0° |
| N2 | C3 | C5 | N3 | 179.9° | 180.0° |
| N2 | C3 | C5 | O1 | 0.7° | 0.0° |
| C3 | N2 | C2 | H2 | 179.9° | 179.9° |
| C3 | N2 | C4 | H3 | 0.1° | 90.0° |
| C3 | N2 | C4 | H4 | 120.2° | 30.0° |
| C3 | N2 | C4 | H5 | 119.9° | 149.9° |
| C5 | C3 | N2 | C4 | 0.1° | 0.1° |
| C3 | C5 | N3 | O1 | 179.1° | 180.0° |
| C3 | C5 | N3 | C6 | 173.0° | 180.0° |
| C3 | C5 | N3 | H6 | 7.0° | 0.1° |
| C4 | N2 | C2 | H2 | 0.0° | 0.1° |
| N2 | C4 | H3 | H4 | 120.0° | 120.0° |
| N2 | C4 | H3 | H5 | 120.0° | 120.0° |
| N2 | C4 | H4 | H5 | 119.9° | 119.9° |
| C5 | N3 | C6 | H6 | 180.0° | 180.0° |
| C5 | N3 | C6 | C8 | 0.4° | 180.0° |
| C5 | N3 | C6 | C7 | 178.0° | 0.3° |
| O1 | C5 | N3 | C6 | 7.9° | 0.0° |
| O1 | C5 | N3 | H6 | 172.2° | 179.9° |
| N3 | C6 | C8 | C7 | 178.6° | 179.7° |
| N3 | C6 | C7 | C9 | 178.7° | 180.0° |
| N3 | C6 | C8 | N4 | 178.7° | 180.0° |
| N3 | C6 | C7 | H7 | 1.3° | 0.1° |
| N3 | C6 | C8 | H8 | 1.3° | 0.0° |
| C8 | C6 | C7 | C9 | 0.0° | 0.3° |
| C6 | C8 | N4 | H8 | 180.0° | 180.0° |
| C6 | C8 | N4 | C9 | 0.1° | 0.1° |
| C6 | C8 | N4 | C10 | 179.9° | 180.0° |
| C8 | C6 | N3 | H6 | 179.6° | 0.0° |
| C8 | C6 | C7 | H7 | 180.0° | 179.8° |
| C6 | C7 | C9 | H7 | 180.0° | 179.9° |
| C7 | C6 | C8 | N4 | 0.0° | 0.3° |
| C6 | C7 | C9 | C11 | 179.5° | 180.0° |
| C6 | C7 | C9 | N4 | 0.0° | 0.2° |
| C7 | C6 | N3 | H6 | 2.0° | 179.6° |
| C7 | C6 | C8 | H8 | 179.9° | 179.7° |
| C7 | C9 | N4 | C8 | 0.1° | 0.0° |
| C7 | C9 | C11 | N4 | 179.5° | 179.8° |
| C7 | C9 | N4 | C10 | 179.9° | 179.8° |
| C7 | C9 | C11 | N5 | 10.5° | 5.1° |
| C7 | C9 | C11 | O2 | 169.7° | 175.0° |
| C8 | N4 | C9 | C11 | 179.5° | 179.8° |
| C8 | N4 | C9 | C10 | 179.8° | 179.8° |
| C8 | N4 | C10 | H9 | 180.0° | 95.2° |
| C8 | N4 | C10 | H10 | 60.0° | 144.8° |
| C8 | N4 | C10 | H11 | 60.0° | 24.8° |
| C11 | C9 | N4 | C10 | 0.3° | 0.0° |
| C9 | C11 | N5 | O2 | 179.8° | 180.0° |
| C9 | C11 | N5 | C12 | 178.4° | 174.7° |
| C11 | C9 | C7 | H7 | 0.5° | 0.1° |
| C9 | C11 | N5 | H12 | 1.6° | 5.3° |
| N4 | C9 | C11 | N5 | 170.0° | 175.2° |
| N4 | C9 | C11 | O2 | 9.8° | 4.8° |
| N4 | C9 | C7 | H7 | 180.0° | 179.9° |
| C9 | N4 | C8 | H8 | 179.9° | 179.9° |
| C9 | N4 | C10 | H9 | 0.2° | 85.0° |
| C9 | N4 | C10 | H10 | 120.2° | 35.0° |
| C9 | N4 | C10 | H11 | 119.8° | 155.1° |
| C10 | N4 | C8 | H8 | 0.1° | 0.0° |
| N4 | C10 | H9 | H10 | 120.0° | 120.0° |
| N4 | C10 | H9 | H11 | 120.0° | 120.0° |
| N4 | C10 | H10 | H11 | 120.0° | 120.1° |
| C11 | N5 | C12 | H12 | 180.0° | 180.0° |
| C11 | N5 | C12 | N6 | 179.8° | 180.0° |
| C11 | N5 | C12 | C13 | 1.1° | 0.3° |
| O2 | C11 | N5 | C12 | 1.4° | 5.2° |
| O2 | C11 | N5 | H12 | 178.7° | 174.7° |
| N5 | C12 | N6 | C13 | 178.9° | 179.7° |
| N5 | C12 | N6 | C14 | 178.6° | 180.0° |
| N5 | C12 | C13 | N7 | 178.8° | 180.0° |
| N5 | C12 | C13 | H13 | 1.3° | 0.1° |
| N6 | C12 | C13 | N7 | 0.1° | 0.3° |
| C12 | N6 | C14 | C16 | 179.7° | 180.0° |
| C12 | N6 | C14 | N7 | 0.2° | 0.2° |
| N6 | C12 | N5 | H12 | 0.2° | 0.0° |
| N6 | C12 | C13 | H13 | 179.8° | 179.8° |
| C13 | C12 | N6 | C14 | 0.2° | 0.3° |
| C12 | C13 | N7 | H13 | 180.0° | 180.0° |
| C12 | C13 | N7 | C14 | 0.0° | 0.2° |
| C12 | C13 | N7 | C15 | 179.9° | 180.0° |
| C13 | C12 | N5 | H12 | 178.9° | 179.7° |
| N6 | C14 | N7 | C13 | 0.1° | 0.0° |
| N6 | C14 | C16 | N7 | 179.9° | 179.8° |
| N6 | C14 | N7 | C15 | 179.9° | 179.9° |
| N6 | C14 | C16 | N8 | 3.3° | 0.0° |
| N6 | C14 | C16 | O3 | 177.7° | 180.0° |
| C13 | N7 | C14 | C16 | 179.8° | 179.8° |
| C13 | N7 | C14 | C15 | 179.9° | 179.9° |
| C13 | N7 | C15 | H14 | 180.0° | 90.0° |
| C13 | N7 | C15 | H15 | 60.0° | 150.0° |
| C13 | N7 | C15 | H16 | 60.0° | 30.0° |
| C16 | C14 | N7 | C15 | 0.2° | 0.0° |
| C14 | C16 | N8 | O3 | 179.0° | 180.0° |
| C14 | C16 | N8 | C17 | 179.6° | 180.0° |
| C14 | C16 | N8 | H17 | 0.4° | 0.0° |
| N7 | C14 | C16 | N8 | 176.6° | 179.8° |
| N7 | C14 | C16 | O3 | 2.4° | 0.2° |
| C14 | N7 | C13 | H13 | 180.0° | 179.9° |
| C14 | N7 | C15 | H14 | 0.0° | 90.1° |
| C14 | N7 | C15 | H15 | 120.0° | 29.9° |
| C14 | N7 | C15 | H16 | 119.9° | 149.9° |
| C15 | N7 | C13 | H13 | 0.1° | 0.0° |
| N7 | C15 | H14 | H15 | 120.0° | 120.0° |
| N7 | C15 | H14 | H16 | 120.0° | 120.0° |
| N7 | C15 | H15 | H16 | 120.0° | 120.0° |
| C16 | N8 | C17 | H17 | 180.0° | 179.9° |
| C16 | N8 | C17 | C18 | 179.3° | 0.1° |
| C16 | N8 | C17 | C19 | 2.0° | 179.7° |
| O3 | C16 | N8 | C17 | 1.4° | 0.0° |
| O3 | C16 | N8 | H17 | 178.5° | 179.9° |
| N8 | C17 | C18 | C19 | 178.9° | 179.7° |
| N8 | C17 | C18 | C20 | 178.7° | 180.0° |
| N8 | C17 | C19 | N9 | 178.9° | 180.0° |
| N8 | C17 | C18 | H18 | 1.3° | 0.1° |
| N8 | C17 | C19 | H19 | 1.1° | 0.0° |
| C17 | C18 | C20 | H18 | 180.0° | 179.9° |
| C18 | C17 | C19 | N9 | 0.0° | 0.3° |
| C17 | C18 | C20 | C22 | 179.0° | 179.9° |
| C17 | C18 | C20 | N9 | 0.4° | 0.2° |
| C18 | C17 | N8 | H17 | 0.7° | 179.9° |
| C18 | C17 | C19 | H19 | 180.0° | 179.7° |
| C19 | C17 | C18 | C20 | 0.2° | 0.3° |
| C17 | C19 | N9 | H19 | 180.0° | 180.0° |
| C17 | C19 | N9 | C20 | 0.2° | 0.2° |
| C17 | C19 | N9 | C21 | 179.4° | 180.0° |
| C19 | C17 | N8 | H17 | 178.0° | 0.3° |
| C19 | C17 | C18 | H18 | 179.8° | 179.8° |
| C18 | C20 | N9 | C19 | 0.4° | 0.0° |
| C18 | C20 | C22 | N9 | 179.3° | 179.9° |
| C18 | C20 | N9 | C21 | 179.2° | 179.8° |
| C18 | C20 | C22 | N10 | 6.8° | 4.9° |
| C18 | C20 | C22 | O4 | 173.0° | 175.0° |
| C19 | N9 | C20 | C22 | 179.0° | 179.9° |
| C19 | N9 | C20 | C21 | 179.6° | 179.8° |
| C19 | N9 | C21 | H20 | 180.0° | 95.2° |
| C19 | N9 | C21 | H21 | 60.0° | 144.9° |
| C19 | N9 | C21 | H22 | 60.0° | 24.8° |
| C22 | C20 | N9 | C21 | 1.4° | 0.1° |
| C20 | C22 | N10 | O4 | 179.8° | 179.9° |
| C20 | C22 | N10 | C23 | 170.7° | 175.0° |
| C22 | C20 | C18 | H18 | 1.0° | 0.0° |
| C20 | C22 | N10 | H23 | 9.3° | 5.0° |
| N9 | C20 | C22 | N10 | 173.9° | 175.2° |
| N9 | C20 | C22 | O4 | 6.3° | 4.9° |
| N9 | C20 | C18 | H18 | 179.6° | 179.9° |
| C20 | N9 | C19 | H19 | 179.8° | 179.8° |
| C20 | N9 | C21 | H20 | 0.4° | 85.0° |
| C20 | N9 | C21 | H21 | 119.6° | 34.9° |
| C20 | N9 | C21 | H22 | 120.5° | 154.9° |
| C21 | N9 | C19 | H19 | 0.6° | 0.0° |
| N9 | C21 | H20 | H21 | 120.0° | 120.0° |
| N9 | C21 | H20 | H22 | 120.0° | 120.0° |
| N9 | C21 | H21 | H22 | 120.0° | 120.0° |
| C22 | N10 | C23 | H23 | 180.0° | 180.0° |
| C22 | N10 | C23 | C24 | 152.9° | 180.0° |
| C22 | N10 | C23 | H24 | 87.0° | 60.0° |
| C22 | N10 | C23 | H25 | 32.8° | 59.9° |
| O4 | C22 | N10 | C23 | 9.0° | 5.1° |
| O4 | C22 | N10 | H23 | 171.0° | 174.9° |
| N10 | C23 | C24 | H24 | 120.1° | 120.0° |
| N10 | C23 | C24 | H25 | 120.1° | 120.1° |
| N10 | C23 | C24 | C25 | 86.4° | 180.0° |
| N10 | C23 | H24 | H25 | 119.7° | 120.0° |
| N10 | C23 | C24 | H26 | 33.9° | 60.0° |
| N10 | C23 | C24 | H27 | 153.2° | 59.9° |
| C23 | C24 | C25 | H26 | 120.4° | 120.0° |
| C23 | C24 | C25 | H27 | 120.4° | 120.1° |
| C23 | C24 | C25 | C26 | 34.5° | 180.0° |
| C24 | C23 | N10 | H23 | 27.1° | 0.0° |
| C24 | C23 | H24 | H25 | 119.7° | 120.0° |
| C23 | C24 | H26 | H27 | 118.8° | 120.0° |
| C23 | C24 | C25 | H28 | 155.2° | 60.1° |
| C23 | C24 | C25 | H29 | 86.1° | 60.0° |
| C24 | C25 | C26 | H28 | 120.7° | 119.9° |
| C24 | C25 | C26 | H29 | 120.7° | 120.0° |
| C24 | C25 | C26 | N11 | 76.1° | 180.0° |
| C24 | C25 | C26 | O5 | 105.3° | 0.0° |
| C25 | C24 | C23 | H24 | 153.5° | 60.0° |
| C25 | C24 | C23 | H25 | 33.7° | 59.9° |
| C25 | C24 | H26 | H27 | 118.8° | 120.0° |
| C24 | C25 | H28 | H29 | 117.9° | 120.0° |
| C25 | C26 | N11 | O5 | 178.6° | 180.0° |
| C25 | C26 | N11 | C27 | 172.6° | 180.0° |
| C26 | C25 | C24 | H26 | 85.8° | 60.0° |
| C26 | C25 | C24 | H27 | 154.9° | 59.9° |
| C26 | C25 | H28 | H29 | 117.9° | 120.1° |
| C25 | C26 | N11 | H30 | 7.4° | 0.0° |
| C26 | N11 | C27 | H30 | 180.0° | 180.0° |
| C26 | N11 | C27 | C29 | 8.4° | 180.0° |
| C26 | N11 | C27 | C28 | 173.2° | 0.4° |
| N11 | C26 | C25 | H28 | 44.6° | 60.0° |
| N11 | C26 | C25 | H29 | 163.3° | 60.0° |
| O5 | C26 | N11 | C27 | 8.9° | 0.0° |
| O5 | C26 | C25 | H28 | 134.1° | 120.0° |
| O5 | C26 | C25 | H29 | 15.4° | 120.0° |
| O5 | C26 | N11 | H30 | 171.1° | 180.0° |
| N11 | C27 | C29 | C28 | 178.7° | 179.7° |
| N11 | C27 | C28 | C30 | 178.6° | 180.0° |
| N11 | C27 | C29 | N12 | 178.6° | 180.0° |
| N11 | C27 | C28 | H31 | 1.4° | 0.1° |
| N11 | C27 | C29 | H32 | 1.4° | 0.1° |
| C29 | C27 | C28 | C30 | 0.1° | 0.3° |
| C27 | C29 | N12 | H32 | 180.0° | 180.0° |
| C27 | C29 | N12 | C30 | 0.1° | 0.2° |
| C27 | C29 | N12 | C31 | 179.8° | 180.0° |
| C29 | C27 | N11 | H30 | 171.6° | 0.1° |
| C29 | C27 | C28 | H31 | 179.9° | 179.7° |
| C27 | C28 | C30 | H31 | 180.0° | 180.0° |
| C28 | C27 | C29 | N12 | 0.1° | 0.3° |
| C27 | C28 | C30 | N12 | 0.0° | 0.2° |
| C27 | C28 | C30 | C32 | 179.6° | 180.0° |
| C28 | C27 | N11 | H30 | 6.8° | 179.7° |
| C28 | C27 | C29 | H32 | 179.9° | 179.7° |
| C28 | C30 | N12 | C29 | 0.0° | 0.0° |
| C28 | C30 | N12 | C32 | 179.7° | 179.8° |
| C28 | C30 | N12 | C31 | 179.9° | 179.8° |
| C28 | C30 | C32 | N13 | 2.7° | 5.1° |
| C28 | C30 | C32 | O6 | 176.9° | 174.9° |
| C29 | N12 | C30 | C31 | 179.9° | 179.8° |
| C29 | N12 | C30 | C32 | 179.7° | 179.8° |
| C29 | N12 | C31 | H33 | 180.0° | 95.2° |
| C29 | N12 | C31 | H34 | 60.0° | 144.8° |
| C29 | N12 | C31 | H35 | 60.0° | 24.8° |
| N12 | C30 | C32 | N13 | 177.7° | 174.7° |
| N12 | C30 | C32 | O6 | 2.7° | 5.3° |
| N12 | C30 | C28 | H31 | 179.9° | 179.9° |
| C30 | N12 | C29 | H32 | 179.9° | 179.8° |
| C30 | N12 | C31 | H33 | 0.1° | 85.0° |
| C30 | N12 | C31 | H34 | 120.1° | 34.9° |
| C30 | N12 | C31 | H35 | 119.9° | 154.9° |
| C32 | C30 | N12 | C31 | 0.2° | 0.0° |
| C30 | C32 | N13 | O6 | 179.6° | 180.0° |
| C30 | C32 | N13 | C33 | 171.2° | 174.7° |
| C32 | C30 | C28 | H31 | 0.4° | 0.0° |
| C30 | C32 | N13 | H36 | 8.8° | 5.2° |
| C31 | N12 | C29 | H32 | 0.2° | 0.0° |
| N12 | C31 | H33 | H34 | 120.0° | 119.9° |
| N12 | C31 | H33 | H35 | 120.0° | 120.0° |
| N12 | C31 | H34 | H35 | 120.0° | 120.0° |
| C32 | N13 | C33 | H36 | 180.0° | 179.9° |
| C32 | N13 | C33 | C34 | 170.7° | 0.0° |
| C32 | N13 | C33 | C35 | 9.6° | 179.7° |
| O6 | C32 | N13 | C33 | 8.4° | 5.2° |
| O6 | C32 | N13 | H36 | 171.6° | 174.8° |
| N13 | C33 | C34 | C35 | 179.8° | 179.8° |
| N13 | C33 | C34 | C36 | 179.7° | 180.0° |
| N13 | C33 | C35 | N14 | 179.7° | 180.0° |
| N13 | C33 | C34 | H37 | 0.3° | 0.0° |
| N13 | C33 | C35 | H38 | 0.3° | 0.1° |
| C33 | C34 | C36 | H37 | 180.0° | 180.0° |
| C34 | C33 | C35 | N14 | 0.1° | 0.3° |
| C33 | C34 | C36 | N14 | 0.1° | 0.1° |
| C33 | C34 | C36 | C38 | 179.8° | 180.0° |
| C34 | C33 | N13 | H36 | 9.3° | 179.9° |
| C34 | C33 | C35 | H38 | 180.0° | 179.8° |
| C35 | C33 | C34 | C36 | 0.1° | 0.2° |
| C33 | C35 | N14 | H38 | 180.0° | 179.9° |
| C33 | C35 | N14 | C36 | 0.0° | 0.2° |
| C33 | C35 | N14 | C37 | 179.9° | 180.0° |
| C35 | C33 | N13 | H36 | 170.4° | 0.2° |
| C35 | C33 | C34 | H37 | 179.9° | 179.8° |
| C34 | C36 | N14 | C35 | 0.0° | 0.0° |
| C34 | C36 | N14 | C38 | 179.9° | 179.9° |
| C34 | C36 | N14 | C37 | 179.9° | 179.9° |
| C34 | C36 | C38 | N15 | 2.9° | 5.1° |
| C34 | C36 | C38 | O7 | 178.0° | 174.9° |
| C35 | N14 | C36 | C37 | 179.9° | 179.8° |
| C35 | N14 | C36 | C38 | 179.9° | 179.9° |
| C35 | N14 | C37 | H39 | 180.0° | 95.2° |
| C35 | N14 | C37 | H40 | 60.0° | 144.8° |
| C35 | N14 | C37 | H41 | 60.0° | 24.8° |
| N14 | C36 | C38 | N15 | 177.0° | 174.8° |
| N14 | C36 | C38 | O7 | 2.1° | 5.2° |
| N14 | C36 | C34 | H37 | 179.9° | 179.9° |
| C36 | N14 | C35 | H38 | 180.0° | 179.9° |
| C36 | N14 | C37 | H39 | 0.2° | 85.0° |
| C36 | N14 | C37 | H40 | 120.2° | 35.0° |
| C36 | N14 | C37 | H41 | 119.8° | 154.9° |
| C38 | C36 | N14 | C37 | 0.0° | 0.1° |
| C36 | C38 | N15 | O7 | 179.0° | 180.0° |
| C36 | C38 | N15 | C39 | 178.1° | 174.8° |
| C38 | C36 | C34 | H37 | 0.2° | 0.0° |
| C36 | C38 | N15 | H42 | 1.8° | 5.2° |
| C37 | N14 | C35 | H38 | 0.1° | 0.1° |
| N14 | C37 | H39 | H40 | 120.0° | 120.0° |
| N14 | C37 | H39 | H41 | 120.0° | 120.1° |
| N14 | C37 | H40 | H41 | 120.0° | 120.0° |
| C38 | N15 | C39 | H42 | 180.0° | 180.0° |
| C38 | N15 | C39 | C40 | 179.8° | 0.0° |
| C38 | N15 | C39 | C41 | 1.1° | 179.8° |
| O7 | C38 | N15 | C39 | 0.9° | 5.2° |
| O7 | C38 | N15 | H42 | 179.2° | 174.7° |
| N15 | C39 | C40 | C41 | 178.9° | 179.8° |
| N15 | C39 | C40 | C42 | 178.9° | 180.0° |
| N15 | C39 | C41 | N16 | 178.9° | 180.0° |
| N15 | C39 | C40 | H43 | 1.2° | 0.0° |
| N15 | C39 | C41 | H44 | 1.1° | 0.1° |
| C39 | C40 | C42 | H43 | 180.0° | 180.0° |
| C40 | C39 | C41 | N16 | 0.0° | 0.2° |
| C39 | C40 | C42 | C44 | 179.3° | 180.0° |
| C39 | C40 | C42 | N16 | 0.1° | 0.2° |
| C40 | C39 | N15 | H42 | 0.2° | 179.9° |
| C40 | C39 | C41 | H44 | 180.0° | 179.7° |
| C41 | C39 | C40 | C42 | 0.1° | 0.2° |
| C39 | C41 | N16 | H44 | 180.0° | 179.9° |
| C39 | C41 | N16 | C42 | 0.0° | 0.1° |
| C39 | C41 | N16 | C43 | 179.9° | 179.9° |
| C41 | C39 | N15 | H42 | 178.9° | 0.2° |
| C41 | C39 | C40 | H43 | 179.9° | 179.8° |
| C40 | C42 | N16 | C41 | 0.1° | 0.0° |
| C40 | C42 | C44 | N16 | 179.3° | 179.8° |
| C40 | C42 | N16 | C43 | 179.9° | 179.8° |
| C40 | C42 | C44 | O8 | 169.0° | 174.8° |
| C40 | C42 | C44 | N17 | 11.1° | 5.1° |
| C41 | N16 | C42 | C44 | 179.3° | 179.9° |
| C41 | N16 | C42 | C43 | 179.9° | 179.8° |
| C41 | N16 | C43 | H45 | 180.0° | 85.2° |
| C41 | N16 | C43 | H46 | 60.0° | 154.8° |
| C41 | N16 | C43 | H47 | 60.0° | 34.7° |
| C44 | C42 | N16 | C43 | 0.7° | 0.1° |
| C42 | C44 | O8 | N17 | 179.9° | 179.9° |
| C42 | C44 | N17 | C45 | 172.4° | 174.8° |
| C44 | C42 | C40 | H43 | 0.7° | 0.0° |
| C42 | C44 | N17 | H48 | 7.6° | 5.2° |
| N16 | C42 | C44 | O8 | 10.3° | 5.3° |
| N16 | C42 | C44 | N17 | 169.6° | 174.7° |
| N16 | C42 | C40 | H43 | 179.9° | 179.9° |
| C42 | N16 | C41 | H44 | 179.9° | 179.8° |
| C42 | N16 | C43 | H45 | 0.1° | 95.0° |
| C42 | N16 | C43 | H46 | 119.9° | 25.0° |
| C42 | N16 | C43 | H47 | 120.1° | 145.1° |
| C43 | N16 | C41 | H44 | 0.1° | 0.0° |
| N16 | C43 | H45 | H46 | 120.0° | 120.0° |
| N16 | C43 | H45 | H47 | 120.0° | 120.0° |
| N16 | C43 | H46 | H47 | 120.0° | 120.1° |
| O8 | C44 | N17 | C45 | 7.6° | 5.2° |
| O8 | C44 | N17 | H48 | 172.5° | 174.7° |
| C44 | N17 | C45 | H48 | 180.0° | 179.9° |
| C44 | N17 | C45 | C46 | 179.8° | 0.0° |
| C44 | N17 | C45 | C47 | 2.1° | 179.7° |
| N17 | C45 | C46 | C47 | 178.1° | 179.8° |
| N17 | C45 | C46 | C48 | 177.8° | 180.0° |
| N17 | C45 | C47 | N18 | 177.9° | 180.0° |
| N17 | C45 | C46 | H49 | 2.2° | 0.0° |
| N17 | C45 | C47 | H50 | 2.1° | 0.0° |
| C45 | C46 | C48 | H49 | 180.0° | 180.0° |
| C46 | C45 | C47 | N18 | 0.2° | 0.2° |
| C45 | C46 | C48 | N18 | 0.3° | 0.1° |
| C45 | C46 | C48 | C50 | 179.3° | 180.0° |
| C46 | C45 | N17 | H48 | 0.2° | 179.9° |
| C46 | C45 | C47 | H50 | 179.8° | 179.7° |
| C47 | C45 | C46 | C48 | 0.3° | 0.2° |
| C45 | C47 | N18 | H50 | 180.0° | 179.9° |
| C45 | C47 | N18 | C48 | 0.0° | 0.1° |
| C45 | C47 | N18 | C49 | 180.0° | 180.0° |
| C47 | C45 | N17 | H48 | 177.9° | 0.2° |
| C47 | C45 | C46 | H49 | 179.7° | 179.8° |
| C46 | C48 | N18 | C47 | 0.2° | 0.0° |
| C46 | C48 | N18 | C50 | 179.6° | 179.9° |
| C46 | C48 | N18 | C49 | 179.8° | 179.9° |
| C46 | C48 | C50 | N19 | 1.5° | 5.0° |
| C46 | C48 | C50 | O9 | 179.2° | 175.0° |
| C47 | N18 | C48 | C49 | 180.0° | 179.9° |
| C47 | N18 | C48 | C50 | 179.4° | 179.9° |
| C47 | N18 | C49 | H51 | 180.0° | 95.1° |
| C47 | N18 | C49 | H52 | 60.0° | 144.8° |
| C47 | N18 | C49 | H53 | 60.0° | 24.8° |
| N18 | C48 | C50 | N19 | 178.1° | 175.2° |
| N18 | C48 | C50 | O9 | 1.2° | 4.8° |
| N18 | C48 | C46 | H49 | 179.6° | 179.8° |
| C48 | N18 | C47 | H50 | 180.0° | 179.8° |
| C48 | N18 | C49 | H51 | 0.0° | 85.0° |
| C48 | N18 | C49 | H52 | 120.0° | 35.1° |
| C48 | N18 | C49 | H53 | 120.0° | 155.1° |
| C50 | C48 | N18 | C49 | 0.6° | 0.0° |
| C48 | C50 | N19 | O9 | 179.3° | 180.0° |
| C48 | C50 | N19 | C51 | 165.0° | 175.0° |
| C50 | C48 | C46 | H49 | 0.7° | 0.0° |
| C48 | C50 | N19 | H54 | 15.0° | 5.0° |
| C49 | N18 | C47 | H50 | 0.0° | 0.1° |
| N18 | C49 | H51 | H52 | 120.0° | 120.0° |
| N18 | C49 | H51 | H53 | 120.0° | 120.0° |
| N18 | C49 | H52 | H53 | 120.0° | 120.0° |
| C50 | N19 | C51 | H54 | 180.0° | 180.0° |
| C50 | N19 | C51 | C52 | 94.1° | 180.0° |
| C50 | N19 | C51 | H55 | 26.2° | 60.0° |
| C50 | N19 | C51 | H56 | 145.6° | 60.0° |
| O9 | C50 | N19 | C51 | 14.3° | 5.0° |
| O9 | C50 | N19 | H54 | 165.7° | 175.0° |
| N19 | C51 | C52 | H55 | 120.3° | 119.9° |
| N19 | C51 | C52 | H56 | 120.3° | 120.0° |
| N19 | C51 | C52 | C53 | 175.1° | 180.0° |
| N19 | C51 | H55 | H56 | 119.2° | 120.0° |
| N19 | C51 | C52 | H57 | 63.9° | 60.0° |
| N19 | C51 | C52 | H58 | 54.2° | 60.0° |
| C51 | C52 | C53 | H57 | 120.9° | 120.0° |
| C51 | C52 | C53 | H58 | 121.0° | 120.0° |
| C51 | C52 | C53 | N20 | 91.4° | 180.0° |
| C51 | C52 | C53 | O10 | 94.4° | 0.1° |
| C52 | C51 | N19 | H54 | 85.9° | 0.1° |
| C52 | C51 | H55 | H56 | 119.1° | 120.0° |
| C51 | C52 | H57 | H58 | 117.0° | 120.0° |
| C52 | C53 | N20 | O10 | 173.8° | 180.0° |
| C52 | C53 | N20 | C54 | 121.6° | 179.9° |
| C53 | C52 | C51 | H55 | 54.8° | 60.1° |
| C53 | C52 | C51 | H56 | 64.6° | 60.0° |
| C53 | C52 | H57 | H58 | 117.1° | 120.0° |
| C52 | C53 | N20 | H71 | 58.4° | 0.0° |
| C53 | N20 | C54 | H71 | 180.0° | 179.9° |
| C53 | N20 | C54 | C55 | 169.1° | 180.0° |
| N20 | C53 | C52 | H57 | 29.5° | 60.0° |
| N20 | C53 | C52 | H58 | 147.6° | 60.0° |
| C53 | N20 | C54 | H59 | 70.1° | 60.0° |
| C53 | N20 | C54 | H72 | 48.2° | 60.0° |
| O10 | C53 | N20 | C54 | 52.3° | 0.0° |
| O10 | C53 | C52 | H57 | 144.6° | 120.0° |
| O10 | C53 | C52 | H58 | 26.5° | 120.0° |
| O10 | C53 | N20 | H71 | 127.7° | 179.9° |
| N20 | C54 | C55 | H59 | 120.9° | 120.0° |
| N20 | C54 | C55 | H72 | 120.9° | 120.0° |
| N20 | C54 | C55 | C56 | 86.9° | 180.0° |
| N20 | C54 | H59 | H72 | 117.3° | 120.0° |
| N20 | C54 | C55 | H60 | 33.6° | 60.0° |
| N20 | C54 | C55 | H61 | 152.6° | 60.0° |
| C54 | C55 | C56 | H60 | 120.5° | 120.0° |
| C54 | C55 | C56 | H61 | 120.5° | 120.0° |
| C54 | C55 | C56 | N21 | 78.8° | 180.0° |
| C55 | C54 | H59 | H72 | 117.3° | 120.0° |
| C54 | C55 | H60 | H61 | 118.4° | 119.9° |
| C54 | C55 | C56 | H62 | 42.2° | 60.0° |
| C54 | C55 | C56 | H63 | 160.2° | 60.0° |
| C55 | C54 | N20 | H71 | 10.9° | 0.1° |
| C55 | C56 | N21 | H62 | 121.1° | 120.0° |
| C55 | C56 | N21 | H63 | 121.0° | 119.9° |
| C55 | C56 | N21 | C57 | 152.7° | 170.0° |
| C55 | C56 | N21 | C58 | 26.7° | 66.0° |
| C56 | C55 | C54 | H59 | 152.2° | 60.0° |
| C56 | C55 | H60 | H61 | 118.3° | 120.1° |
| C55 | C56 | H62 | H63 | 116.8° | 119.9° |
| C56 | C55 | C54 | H72 | 34.0° | 60.0° |
| C56 | N21 | C57 | C58 | 125.7° | 124.0° |
| N21 | C56 | C55 | H60 | 160.7° | 60.0° |
| N21 | C56 | C55 | H61 | 41.7° | 60.1° |
| N21 | C56 | H62 | H63 | 116.7° | 120.0° |
| C56 | N21 | C57 | H65 | 180.0° | 60.0° |
| C56 | N21 | C57 | H66 | 60.0° | 179.9° |
| C56 | N21 | C57 | H67 | 60.0° | 59.9° |
| C56 | N21 | C58 | H68 | 180.0° | 60.0° |
| C56 | N21 | C58 | H69 | 60.0° | 180.0° |
| C56 | N21 | C58 | H70 | 60.0° | 60.0° |
| C57 | N21 | C56 | H62 | 86.2° | 50.0° |
| C57 | N21 | C56 | H63 | 31.7° | 70.0° |
| N21 | C57 | H65 | H66 | 120.0° | 120.1° |
| N21 | C57 | H65 | H67 | 120.0° | 119.9° |
| N21 | C57 | H66 | H67 | 120.0° | 120.0° |
| C57 | N21 | C58 | H68 | 54.8° | 176.0° |
| C57 | N21 | C58 | H69 | 65.2° | 56.0° |
| C57 | N21 | C58 | H70 | 174.9° | 64.0° |
| C58 | N21 | C56 | H62 | 147.7° | 173.9° |
| C58 | N21 | C56 | H63 | 94.3° | 53.9° |
| C58 | N21 | C57 | H65 | 54.3° | 64.0° |
| C58 | N21 | C57 | H66 | 174.3° | 56.1° |
| C58 | N21 | C57 | H67 | 65.7° | 176.1° |
| N21 | C58 | H68 | H69 | 120.0° | 120.0° |
| N21 | C58 | H68 | H70 | 120.0° | 120.1° |
| N21 | C58 | H69 | H70 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H3 | C4 | H4 | H5 | 120.0° | 120.1° |
| H9 | C10 | H10 | H11 | 120.0° | 119.9° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H20 | C21 | H21 | H22 | 120.0° | 120.0° |
| H23 | N10 | C23 | H24 | 93.0° | 120.0° |
| H23 | N10 | C23 | H25 | 147.2° | 120.0° |
| H24 | C23 | C24 | H26 | 86.2° | 180.0° |
| H24 | C23 | C24 | H27 | 33.1° | 60.0° |
| H25 | C23 | C24 | H26 | 154.0° | 60.0° |
| H25 | C23 | C24 | H27 | 86.7° | 180.0° |
| H26 | C24 | C25 | H28 | 34.9° | 179.9° |
| H26 | C24 | C25 | H29 | 153.5° | 60.0° |
| H27 | C24 | C25 | H28 | 84.4° | 60.0° |
| H27 | C24 | C25 | H29 | 34.3° | 180.0° |
| H33 | C31 | H34 | H35 | 120.0° | 120.1° |
| H39 | C37 | H40 | H41 | 120.0° | 119.9° |
| H45 | C43 | H46 | H47 | 120.0° | 120.0° |
| H51 | C49 | H52 | H53 | 120.0° | 120.0° |
| H54 | N19 | C51 | H55 | 153.8° | 120.0° |
| H54 | N19 | C51 | H56 | 34.3° | 120.0° |
| H55 | C51 | C52 | H57 | 175.8° | 60.0° |
| H55 | C51 | C52 | H58 | 66.1° | 180.0° |
| H56 | C51 | C52 | H57 | 56.3° | 180.0° |
| H56 | C51 | C52 | H58 | 174.4° | 60.0° |
| H59 | C54 | C55 | H60 | 87.3° | 180.0° |
| H59 | C54 | C55 | H61 | 31.7° | 60.0° |
| H59 | C54 | N20 | H71 | 109.9° | 120.0° |
| H60 | C55 | C56 | H62 | 78.3° | 179.9° |
| H60 | C55 | C56 | H63 | 39.6° | 60.0° |
| H60 | C55 | C54 | H72 | 154.5° | 60.0° |
| H61 | C55 | C56 | H62 | 162.7° | 60.0° |
| H61 | C55 | C56 | H63 | 79.3° | 179.9° |
| H61 | C55 | C54 | H72 | 86.5° | 180.0° |
| H65 | C57 | H66 | H67 | 120.0° | 120.0° |
| H68 | C58 | H69 | H70 | 120.0° | 119.9° |
| H71 | N20 | C54 | H72 | 131.8° | 119.9° |
