A1ISE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C5 | sing | 1.50Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C13 | doub | 1.32Å | 1.34Å | |
| C13 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | doub | 1.32Å | 1.63Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | O3 | sing | 1.43Å | 1.43Å | |
| C17 | O3 | sing | 1.43Å | 1.42Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | N2 | sing | 1.46Å | 1.47Å | |
| C18 | O4 | sing | 1.43Å | 1.42Å | |
| C19 | N2 | sing | 1.34Å | 1.37Å | |
| C19 | O5 | doub | 1.22Å | 1.24Å | |
| C19 | O6 | sing | 1.34Å | 1.34Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | O6 | sing | 1.45Å | 1.41Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C24 | O7 | sing | 1.43Å | 1.40Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | O7 | sing | 1.43Å | 1.40Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | O8 | sing | 1.45Å | 1.42Å | |
| C28 | C8 | sing | 1.51Å | 1.50Å | |
| C29 | C30 | sing | 1.48Å | 1.46Å | |
| C29 | O8 | sing | 1.35Å | 1.34Å | |
| C29 | O9 | doub | 1.22Å | 1.23Å | |
| C3 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.73Å | |
| C30 | C31 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.51Å | 1.50Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C37 | N3 | sing | 1.47Å | 1.48Å | |
| C38 | C39 | doub | 1.35Å | 1.38Å | Aromatic |
| C38 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.51Å | 1.51Å | |
| C39 | N5 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.51Å | 1.51Å | |
| C44 | N6 | sing | 1.35Å | 1.38Å | |
| C44 | O10 | doub | 1.21Å | 1.23Å | |
| C45 | C46 | sing | 1.53Å | 1.54Å | |
| C45 | C50 | sing | 1.51Å | 1.51Å | |
| C45 | N6 | sing | 1.47Å | 1.48Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| C46 | C48 | sing | 1.53Å | 1.53Å | |
| C46 | C49 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C50 | N7 | sing | 1.35Å | 1.38Å | |
| C50 | O11 | doub | 1.21Å | 1.23Å | |
| C51 | C52 | sing | 1.54Å | 1.53Å | |
| C51 | C55 | sing | 1.51Å | 1.50Å | |
| C51 | N7 | sing | 1.47Å | 1.48Å | |
| C52 | C53 | sing | 1.55Å | 1.52Å | |
| C53 | C54 | sing | 1.55Å | 1.54Å | |
| C53 | O12 | sing | 1.43Å | 1.42Å | |
| C54 | N7 | sing | 1.47Å | 1.48Å | |
| C55 | N8 | sing | 1.35Å | 1.37Å | |
| C55 | O13 | doub | 1.21Å | 1.23Å | |
| C56 | C57 | sing | 1.51Å | 1.51Å | |
| C56 | N8 | sing | 1.47Å | 1.48Å | |
| C57 | C58 | doub | 1.38Å | 1.40Å | Aromatic |
| C57 | C60 | sing | 1.38Å | 1.39Å | Aromatic |
| C58 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| C59 | C62 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C60 | C61 | doub | 1.38Å | 1.39Å | Aromatic |
| C61 | C62 | sing | 1.40Å | 1.39Å | Aromatic |
| C62 | C63 | sing | 1.48Å | 1.46Å | |
| C63 | C64 | doub | 1.35Å | 1.39Å | Aromatic |
| C63 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C64 | C65 | sing | 1.51Å | 1.50Å | |
| C64 | N9 | sing | 1.31Å | 1.35Å | Aromatic |
| C66 | N9 | doub | 1.29Å | 1.30Å | Aromatic |
| C66 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.44Å | |
| C8 | N1 | sing | 1.35Å | 1.38Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | N1 | sing | 1.46Å | 1.48Å | |
| N3 | N4 | sing | 1.29Å | 1.33Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.32Å | Aromatic |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.10Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C56 | H562 | sing | 1.09Å | 1.10Å | |
| C56 | H561 | sing | 1.09Å | 1.10Å | |
| C58 | H58 | sing | 1.08Å | 1.08Å | |
| C59 | H59 | sing | 1.08Å | 1.08Å | |
| C60 | H60 | sing | 1.08Å | 1.08Å | |
| C61 | H61 | sing | 1.08Å | 1.08Å | |
| C65 | H652 | sing | 1.09Å | 1.10Å | |
| C65 | H653 | sing | 1.09Å | 1.10Å | |
| C65 | H651 | sing | 1.09Å | 1.10Å | |
| C66 | H66 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 119.9° | 119.7° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C1 | C2 | O1 | 120.9° | 120.0° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C5 | C10 | 118.9° | 119.5° |
| C1 | C5 | C6 | 120.5° | 119.9° |
| C5 | C1 | H1 | 120.0° | 120.4° |
| C11 | C10 | C5 | 109.6° | 111.5° |
| C10 | C11 | C12 | 118.8° | 120.1° |
| C10 | C11 | C13 | 118.0° | 118.5° |
| C11 | C10 | H102 | 109.4° | 109.1° |
| C11 | C10 | H101 | 109.4° | 109.1° |
| C10 | C5 | C6 | 120.5° | 120.7° |
| C5 | C10 | H102 | 109.4° | 109.1° |
| C5 | C10 | H101 | 109.5° | 109.1° |
| C12 | C11 | C13 | 121.0° | 121.4° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.4° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C13 | C14 | 122.9° | 125.8° |
| C11 | C13 | H13 | 118.5° | 116.2° |
| C13 | C14 | C15 | 118.4° | 124.2° |
| C13 | C14 | H14 | 120.8° | 118.7° |
| C14 | C13 | H13 | 118.5° | 118.0° |
| C14 | C15 | C16 | 120.5° | 119.6° |
| C15 | C14 | H14 | 120.8° | 117.2° |
| C14 | C15 | H15 | 119.7° | 120.6° |
| C15 | C16 | C18 | 109.9° | 109.7° |
| C15 | C16 | O3 | 109.6° | 109.4° |
| C16 | C15 | H15 | 119.7° | 119.8° |
| C15 | C16 | H16 | 109.3° | 109.4° |
| C18 | C16 | O3 | 108.9° | 109.4° |
| C16 | C18 | C20 | 109.3° | 109.8° |
| C16 | C18 | N2 | 108.2° | 109.4° |
| C16 | C18 | O4 | 109.6° | 109.5° |
| C18 | C16 | H16 | 108.8° | 109.5° |
| C16 | O3 | C17 | 114.1° | 114.0° |
| O3 | C16 | H16 | 110.3° | 109.4° |
| O3 | C17 | H171 | 109.5° | 109.5° |
| O3 | C17 | H173 | 109.5° | 109.5° |
| O3 | C17 | H172 | 109.4° | 109.5° |
| C20 | C18 | N2 | 112.0° | 109.3° |
| C20 | C18 | O4 | 108.9° | 109.4° |
| C18 | C20 | C21 | 113.3° | 109.1° |
| C18 | C20 | H202 | 108.5° | 109.5° |
| C18 | C20 | H201 | 108.5° | 109.5° |
| N2 | C18 | O4 | 109.0° | 109.5° |
| C18 | N2 | C19 | 119.9° | 121.7° |
| C18 | N2 | H2 | 120.0° | 119.2° |
| C18 | O4 | HO4 | 109.5° | 114.0° |
| N2 | C19 | O5 | 124.2° | 118.1° |
| N2 | C19 | O6 | 122.7° | 123.7° |
| C19 | N2 | H2 | 120.0° | 119.2° |
| O5 | C19 | O6 | 113.1° | 118.1° |
| C19 | O6 | C21 | 120.7° | 119.7° |
| C3 | C2 | O1 | 119.0° | 120.0° |
| C2 | C3 | C7 | 119.8° | 119.9° |
| C2 | C3 | CL1 | 119.6° | 120.1° |
| C2 | O1 | C4 | 114.7° | 117.0° |
| C20 | C21 | C22 | 105.3° | 109.5° |
| C20 | C21 | O6 | 105.4° | 110.1° |
| C21 | C20 | H202 | 108.5° | 109.6° |
| C21 | C20 | H201 | 108.5° | 109.5° |
| C20 | C21 | H21 | 106.4° | 109.6° |
| C22 | C21 | O6 | 124.5° | 109.1° |
| C21 | C22 | C23 | 108.9° | 109.5° |
| C21 | C22 | C24 | 113.3° | 109.4° |
| C22 | C21 | H21 | 106.3° | 109.1° |
| C21 | C22 | H22 | 108.9° | 109.5° |
| O6 | C21 | H21 | 107.6° | 109.5° |
| C23 | C22 | C24 | 108.0° | 109.5° |
| C23 | C22 | H22 | 108.8° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.5° | 109.5° |
| C22 | C24 | C25 | 136.1° | 117.7° |
| C22 | C24 | O7 | 127.4° | 117.4° |
| C24 | C22 | H22 | 108.9° | 109.4° |
| C22 | C24 | H24 | 108.2° | 116.1° |
| C25 | C24 | O7 | 57.6° | 57.5° |
| C24 | C25 | C26 | 111.5° | 118.0° |
| C24 | C25 | C27 | 135.8° | 117.5° |
| C24 | C25 | O7 | 57.6° | 57.7° |
| C25 | C24 | H24 | 108.6° | 117.6° |
| C24 | O7 | C25 | 64.8° | 64.8° |
| O7 | C24 | H24 | 110.0° | 117.8° |
| C26 | C25 | C27 | 110.8° | 115.8° |
| C26 | C25 | O7 | 108.4° | 117.7° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.5° |
| C27 | C25 | O7 | 118.2° | 117.7° |
| C25 | C27 | C28 | 113.2° | 109.4° |
| C25 | C27 | O8 | 107.4° | 109.4° |
| C25 | C27 | H27 | 108.7° | 109.5° |
| C28 | C27 | O8 | 108.7° | 109.5° |
| C27 | C28 | C8 | 107.0° | 109.5° |
| C28 | C27 | H27 | 108.7° | 109.4° |
| C27 | C28 | H282 | 110.1° | 109.5° |
| C27 | C28 | H281 | 110.1° | 109.4° |
| C27 | O8 | C29 | 116.4° | 117.0° |
| O8 | C27 | H27 | 110.2° | 109.5° |
| C28 | C8 | N1 | 123.3° | 120.0° |
| C28 | C8 | O2 | 117.8° | 120.0° |
| C8 | C28 | H282 | 110.1° | 109.5° |
| C8 | C28 | H281 | 110.1° | 109.5° |
| C30 | C29 | O8 | 117.7° | 120.0° |
| C30 | C29 | O9 | 120.7° | 120.0° |
| C29 | C30 | C31 | 120.0° | 120.1° |
| C29 | C30 | C33 | 119.6° | 120.2° |
| O8 | C29 | O9 | 121.6° | 120.1° |
| C7 | C3 | CL1 | 120.6° | 120.1° |
| C3 | C7 | C6 | 120.1° | 120.0° |
| C3 | C7 | N1 | 119.4° | 119.4° |
| C31 | C30 | C33 | 120.4° | 119.7° |
| C30 | C31 | C32 | 119.7° | 119.8° |
| C30 | C31 | H31 | 120.2° | 120.1° |
| C30 | C33 | C34 | 119.7° | 119.9° |
| C30 | C33 | H33 | 120.2° | 120.0° |
| C31 | C32 | C35 | 119.8° | 120.2° |
| C32 | C31 | H31 | 120.1° | 120.1° |
| C31 | C32 | H32 | 120.1° | 119.9° |
| C32 | C35 | C34 | 120.5° | 120.3° |
| C32 | C35 | C36 | 120.3° | 119.8° |
| C35 | C32 | H32 | 120.1° | 119.9° |
| C33 | C34 | C35 | 119.9° | 120.2° |
| C34 | C33 | H33 | 120.2° | 120.1° |
| C33 | C34 | H34 | 120.1° | 119.9° |
| C34 | C35 | C36 | 119.1° | 119.9° |
| C35 | C34 | H34 | 120.0° | 119.9° |
| C35 | C36 | C37 | 110.5° | 109.5° |
| C35 | C36 | H362 | 109.2° | 109.5° |
| C35 | C36 | H361 | 109.2° | 109.5° |
| C36 | C37 | N3 | 112.2° | 109.5° |
| C37 | C36 | H362 | 109.2° | 109.4° |
| C37 | C36 | H361 | 109.2° | 109.5° |
| C36 | C37 | H371 | 108.8° | 109.5° |
| C36 | C37 | H372 | 108.8° | 109.4° |
| C37 | N3 | C38 | 127.4° | 125.9° |
| C37 | N3 | N4 | 124.5° | 125.8° |
| N3 | C37 | H371 | 108.8° | 109.6° |
| N3 | C37 | H372 | 108.8° | 109.4° |
| C39 | C38 | N3 | 104.4° | 106.2° |
| C38 | C39 | C40 | 126.1° | 126.8° |
| C38 | C39 | N5 | 109.7° | 106.5° |
| C39 | C38 | H38 | 127.8° | 126.9° |
| C38 | N3 | N4 | 108.1° | 108.3° |
| N3 | C38 | H38 | 127.8° | 127.0° |
| C40 | C39 | N5 | 124.2° | 126.7° |
| C39 | C40 | C41 | 112.7° | 109.5° |
| C39 | C40 | H402 | 108.7° | 109.5° |
| C39 | C40 | H401 | 108.7° | 109.4° |
| C39 | N5 | N4 | 107.7° | 108.9° |
| O1 | C4 | H43 | 109.5° | 109.5° |
| O1 | C4 | H42 | 109.5° | 109.5° |
| O1 | C4 | H41 | 109.5° | 109.5° |
| C40 | C41 | C42 | 108.6° | 109.5° |
| C41 | C40 | H402 | 108.7° | 109.4° |
| C41 | C40 | H401 | 108.7° | 109.5° |
| C40 | C41 | H412 | 109.7° | 109.5° |
| C40 | C41 | H411 | 109.7° | 109.5° |
| C41 | C42 | C43 | 110.3° | 109.5° |
| C42 | C41 | H412 | 109.7° | 109.4° |
| C42 | C41 | H411 | 109.7° | 109.5° |
| C41 | C42 | H422 | 109.2° | 109.4° |
| C41 | C42 | H421 | 109.3° | 109.5° |
| C42 | C43 | C44 | 111.8° | 109.5° |
| C43 | C42 | H422 | 109.3° | 109.5° |
| C43 | C42 | H421 | 109.2° | 109.5° |
| C42 | C43 | H432 | 108.9° | 109.4° |
| C42 | C43 | H431 | 108.9° | 109.5° |
| C43 | C44 | N6 | 123.9° | 120.0° |
| C43 | C44 | O10 | 117.8° | 120.0° |
| C44 | C43 | H432 | 108.9° | 109.5° |
| C44 | C43 | H431 | 108.9° | 109.5° |
| N6 | C44 | O10 | 118.3° | 120.0° |
| C44 | N6 | C45 | 122.6° | 120.0° |
| C44 | N6 | HN6 | 118.7° | 120.0° |
| C46 | C45 | C50 | 113.8° | 109.5° |
| C46 | C45 | N6 | 109.1° | 109.4° |
| C45 | C46 | C47 | 108.3° | 109.5° |
| C45 | C46 | C48 | 114.4° | 109.5° |
| C45 | C46 | C49 | 108.6° | 109.5° |
| C46 | C45 | H45 | 106.5° | 109.5° |
| C50 | C45 | N6 | 112.9° | 109.5° |
| C45 | C50 | N7 | 126.2° | 120.0° |
| C45 | C50 | O11 | 116.1° | 120.0° |
| C50 | C45 | H45 | 106.8° | 109.5° |
| N6 | C45 | H45 | 107.3° | 109.4° |
| C45 | N6 | HN6 | 118.7° | 120.0° |
| C47 | C46 | C48 | 109.5° | 109.5° |
| C47 | C46 | C49 | 108.3° | 109.5° |
| C46 | C47 | H473 | 109.5° | 109.5° |
| C46 | C47 | H472 | 109.5° | 109.4° |
| C46 | C47 | H471 | 109.5° | 109.5° |
| C48 | C46 | C49 | 107.6° | 109.4° |
| C46 | C48 | H482 | 109.5° | 109.5° |
| C46 | C48 | H481 | 109.5° | 109.5° |
| C46 | C48 | H483 | 109.5° | 109.5° |
| C46 | C49 | H492 | 109.5° | 109.5° |
| C46 | C49 | H491 | 109.5° | 109.4° |
| C46 | C49 | H493 | 109.5° | 109.5° |
| C5 | C6 | C7 | 119.5° | 120.6° |
| C5 | C6 | H6 | 120.2° | 119.9° |
| N7 | C50 | O11 | 117.6° | 120.0° |
| C50 | N7 | C51 | 123.4° | 125.6° |
| C50 | N7 | C54 | 128.5° | 125.7° |
| C52 | C51 | C55 | 108.3° | 109.9° |
| C52 | C51 | N7 | 110.5° | 107.3° |
| C51 | C52 | C53 | 103.2° | 103.0° |
| C52 | C51 | H51 | 108.2° | 109.9° |
| C51 | C52 | H522 | 111.0° | 110.7° |
| C51 | C52 | H521 | 111.0° | 110.7° |
| C55 | C51 | N7 | 112.5° | 109.9° |
| C51 | C55 | N8 | 118.5° | 120.0° |
| C51 | C55 | O13 | 120.2° | 120.0° |
| C55 | C51 | H51 | 108.5° | 109.9° |
| C51 | N7 | C54 | 108.1° | 108.7° |
| N7 | C51 | H51 | 108.8° | 110.0° |
| C52 | C53 | C54 | 108.7° | 101.6° |
| C52 | C53 | O12 | 108.8° | 111.0° |
| C53 | C52 | H522 | 111.0° | 110.7° |
| C53 | C52 | H521 | 111.0° | 110.7° |
| C52 | C53 | H53 | 109.0° | 111.0° |
| C54 | C53 | O12 | 111.2° | 111.0° |
| C53 | C54 | N7 | 106.8° | 104.8° |
| C54 | C53 | H53 | 108.8° | 111.0° |
| C53 | C54 | H542 | 110.2° | 110.3° |
| C53 | C54 | H541 | 110.1° | 110.4° |
| O12 | C53 | H53 | 110.4° | 110.9° |
| C53 | O12 | HO12 | 109.5° | 114.0° |
| N7 | C54 | H542 | 110.1° | 110.4° |
| N7 | C54 | H541 | 110.1° | 110.4° |
| N8 | C55 | O13 | 121.3° | 120.0° |
| C55 | N8 | C56 | 121.9° | 120.0° |
| C55 | N8 | H8 | 119.0° | 120.0° |
| C57 | C56 | N8 | 111.5° | 109.4° |
| C56 | C57 | C58 | 119.7° | 119.9° |
| C56 | C57 | C60 | 120.3° | 119.8° |
| C57 | C56 | H562 | 108.9° | 109.5° |
| C57 | C56 | H561 | 109.0° | 109.4° |
| N8 | C56 | H562 | 109.0° | 109.5° |
| N8 | C56 | H561 | 109.0° | 109.4° |
| C56 | N8 | H8 | 119.0° | 120.0° |
| C58 | C57 | C60 | 119.9° | 120.3° |
| C57 | C58 | C59 | 120.1° | 120.2° |
| C57 | C58 | H58 | 119.9° | 120.0° |
| C57 | C60 | C61 | 120.0° | 120.2° |
| C57 | C60 | H60 | 120.0° | 119.9° |
| C58 | C59 | C62 | 119.6° | 119.8° |
| C59 | C58 | H58 | 119.9° | 119.9° |
| C58 | C59 | H59 | 120.2° | 120.1° |
| C59 | C62 | C61 | 119.9° | 119.7° |
| C59 | C62 | C63 | 121.5° | 120.1° |
| C62 | C59 | H59 | 120.2° | 120.1° |
| C6 | C7 | N1 | 120.5° | 120.6° |
| C7 | C6 | H6 | 120.2° | 119.4° |
| C60 | C61 | C62 | 120.4° | 119.8° |
| C61 | C60 | H60 | 120.0° | 119.9° |
| C60 | C61 | H61 | 119.8° | 120.1° |
| C61 | C62 | C63 | 118.5° | 120.1° |
| C62 | C61 | H61 | 119.8° | 120.1° |
| C62 | C63 | C64 | 126.8° | 126.1° |
| C62 | C63 | S1 | 121.6° | 126.1° |
| C64 | C63 | S1 | 111.5° | 107.8° |
| C63 | C64 | C65 | 126.2° | 122.9° |
| C63 | C64 | N9 | 111.5° | 114.3° |
| C63 | S1 | C66 | 88.1° | 90.3° |
| C65 | C64 | N9 | 122.3° | 122.9° |
| C64 | C65 | H652 | 109.5° | 109.5° |
| C64 | C65 | H653 | 109.5° | 109.5° |
| C64 | C65 | H651 | 109.4° | 109.5° |
| C64 | N9 | C66 | 113.8° | 117.3° |
| N9 | C66 | S1 | 115.1° | 110.3° |
| N9 | C66 | H66 | 122.5° | 124.8° |
| S1 | C66 | H66 | 122.4° | 124.8° |
| C7 | N1 | C8 | 122.8° | 118.7° |
| C7 | N1 | C9 | 118.2° | 120.7° |
| N1 | C8 | O2 | 118.9° | 120.0° |
| C8 | N1 | C9 | 119.0° | 120.6° |
| N1 | C9 | H93 | 109.5° | 109.5° |
| N1 | C9 | H92 | 109.5° | 109.5° |
| N1 | C9 | H91 | 109.5° | 109.5° |
| N3 | N4 | N5 | 110.1° | 110.1° |
| H43 | C4 | H42 | 109.5° | 109.5° |
| H43 | C4 | H41 | 109.4° | 109.4° |
| H42 | C4 | H41 | 109.5° | 109.5° |
| H93 | C9 | H92 | 109.5° | 109.5° |
| H93 | C9 | H91 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.0° |
| H123 | C12 | H122 | 109.4° | 109.5° |
| H123 | C12 | H121 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.4° |
| H202 | C20 | H201 | 109.4° | 109.6° |
| H232 | C23 | H231 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.4° |
| H262 | C26 | H261 | 109.5° | 109.4° |
| H262 | C26 | H263 | 109.4° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H362 | C36 | H361 | 109.5° | 109.4° |
| H371 | C37 | H372 | 109.5° | 109.5° |
| H402 | C40 | H401 | 109.5° | 109.5° |
| H412 | C41 | H411 | 109.5° | 109.5° |
| H422 | C42 | H421 | 109.5° | 109.5° |
| H432 | C43 | H431 | 109.5° | 109.5° |
| H473 | C47 | H472 | 109.5° | 109.5° |
| H473 | C47 | H471 | 109.5° | 109.5° |
| H472 | C47 | H471 | 109.5° | 109.5° |
| H482 | C48 | H481 | 109.5° | 109.5° |
| H482 | C48 | H483 | 109.5° | 109.5° |
| H481 | C48 | H483 | 109.5° | 109.4° |
| H492 | C49 | H491 | 109.5° | 109.4° |
| H492 | C49 | H493 | 109.4° | 109.5° |
| H491 | C49 | H493 | 109.5° | 109.5° |
| H522 | C52 | H521 | 109.5° | 110.8° |
| H542 | C54 | H541 | 109.4° | 110.4° |
| H562 | C56 | H561 | 109.5° | 109.5° |
| H652 | C65 | H653 | 109.4° | 109.5° |
| H652 | C65 | H651 | 109.5° | 109.5° |
| H653 | C65 | H651 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.9° |
| C2 | C1 | C5 | C10 | 180.0° | 178.1° |
| C1 | C2 | C3 | O1 | 179.7° | 180.0° |
| C1 | C2 | C3 | C7 | 0.2° | 0.1° |
| C1 | C2 | C3 | CL1 | 179.9° | 179.8° |
| C1 | C2 | O1 | C4 | 48.9° | 0.0° |
| C2 | C1 | C5 | C6 | 0.1° | 0.4° |
| C1 | C5 | C10 | C11 | 101.0° | 139.2° |
| C1 | C5 | C10 | C6 | 179.9° | 178.6° |
| C5 | C1 | C2 | C3 | 0.1° | 0.3° |
| C5 | C1 | C2 | O1 | 179.7° | 179.7° |
| C1 | C5 | C6 | C7 | 0.3° | 0.1° |
| C1 | C5 | C6 | H6 | 179.7° | 179.0° |
| C1 | C5 | C10 | H102 | 139.0° | 100.3° |
| C1 | C5 | C10 | H101 | 19.0° | 18.7° |
| C11 | C10 | C5 | H102 | 120.0° | 120.5° |
| C11 | C10 | C5 | H101 | 120.0° | 120.5° |
| C10 | C11 | C12 | C13 | 162.5° | 179.1° |
| C10 | C11 | C13 | C14 | 175.3° | 179.7° |
| C11 | C10 | C5 | C6 | 79.1° | 42.2° |
| C11 | C10 | H102 | H101 | 119.9° | 119.0° |
| C10 | C11 | C12 | H123 | 180.0° | 179.0° |
| C10 | C11 | C12 | H122 | 60.0° | 59.1° |
| C10 | C11 | C12 | H121 | 60.0° | 61.0° |
| C10 | C11 | C13 | H13 | 4.7° | 0.6° |
| C5 | C10 | C11 | C12 | 52.9° | 42.5° |
| C5 | C10 | C11 | C13 | 110.2° | 138.4° |
| C10 | C5 | C6 | C7 | 179.8° | 178.5° |
| C10 | C5 | C6 | H6 | 0.2° | 0.5° |
| C5 | C10 | H102 | H101 | 120.0° | 119.0° |
| C10 | C5 | C1 | H1 | 0.1° | 1.9° |
| C12 | C11 | C13 | C14 | 12.6° | 1.2° |
| C12 | C11 | C10 | H102 | 172.9° | 163.0° |
| C12 | C11 | C10 | H101 | 67.2° | 78.0° |
| C11 | C12 | H123 | H122 | 120.0° | 119.9° |
| C11 | C12 | H123 | H121 | 120.0° | 120.0° |
| C11 | C12 | H122 | H121 | 120.0° | 120.0° |
| C12 | C11 | C13 | H13 | 167.4° | 178.5° |
| C11 | C13 | C14 | H13 | 180.0° | 179.7° |
| C11 | C13 | C14 | C15 | 180.0° | 52.7° |
| C11 | C13 | C14 | H14 | 0.0° | 127.1° |
| C13 | C11 | C10 | H102 | 9.8° | 17.9° |
| C13 | C11 | C10 | H101 | 129.8° | 101.1° |
| C13 | C11 | C12 | H123 | 17.4° | 0.1° |
| C13 | C11 | C12 | H122 | 102.5° | 120.0° |
| C13 | C11 | C12 | H121 | 137.5° | 120.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 0.1° | 1.4° |
| C14 | C15 | C16 | H15 | 180.0° | 178.9° |
| C14 | C15 | C16 | C18 | 105.9° | 161.9° |
| C14 | C15 | C16 | O3 | 134.5° | 41.8° |
| C15 | C14 | C13 | H13 | 0.0° | 127.6° |
| C14 | C15 | C16 | H16 | 13.5° | 78.0° |
| C15 | C16 | C18 | O3 | 120.1° | 120.1° |
| C15 | C16 | C18 | H16 | 119.7° | 120.1° |
| C15 | C16 | O3 | H16 | 120.4° | 119.8° |
| C15 | C16 | O3 | C17 | 64.1° | 136.9° |
| C15 | C16 | C18 | C20 | 79.5° | 56.2° |
| C15 | C16 | C18 | N2 | 158.4° | 176.1° |
| C15 | C16 | C18 | O4 | 39.8° | 63.9° |
| C16 | C15 | C14 | H14 | 0.1° | 0.1° |
| C18 | C16 | O3 | H16 | 119.4° | 119.9° |
| C18 | C16 | O3 | C17 | 175.6° | 102.8° |
| C16 | C18 | C20 | N2 | 119.8° | 120.0° |
| C16 | C18 | C20 | O4 | 119.7° | 120.1° |
| C16 | C18 | N2 | O4 | 119.1° | 120.0° |
| C16 | C18 | N2 | C19 | 129.2° | 144.4° |
| C16 | C18 | C20 | C21 | 158.2° | 171.7° |
| C16 | C18 | N2 | H2 | 50.8° | 35.6° |
| C18 | C16 | C15 | H15 | 74.1° | 19.2° |
| C16 | C18 | C20 | H202 | 81.3° | 68.3° |
| C16 | C18 | C20 | H201 | 37.6° | 51.9° |
| C16 | C18 | O4 | HO4 | 180.0° | 60.0° |
| O3 | C16 | C18 | C20 | 160.5° | 176.2° |
| O3 | C16 | C18 | N2 | 38.4° | 63.9° |
| O3 | C16 | C18 | O4 | 80.3° | 56.1° |
| O3 | C16 | C15 | H15 | 45.5° | 139.3° |
| C16 | O3 | C17 | H171 | 180.0° | 174.6° |
| C16 | O3 | C17 | H173 | 60.0° | 54.5° |
| C16 | O3 | C17 | H172 | 60.0° | 65.4° |
| C17 | O3 | C16 | H16 | 56.2° | 17.1° |
| O3 | C17 | H171 | H173 | 120.0° | 120.0° |
| O3 | C17 | H171 | H172 | 120.0° | 120.0° |
| O3 | C17 | H173 | H172 | 120.0° | 120.0° |
| C20 | C18 | N2 | O4 | 120.5° | 119.8° |
| C20 | C18 | N2 | C19 | 8.7° | 24.2° |
| C18 | C20 | C21 | H202 | 120.6° | 119.9° |
| C18 | C20 | C21 | H201 | 120.6° | 119.8° |
| C18 | C20 | C21 | C22 | 170.1° | 176.2° |
| C18 | C20 | C21 | O6 | 56.6° | 56.3° |
| C20 | C18 | N2 | H2 | 171.3° | 155.8° |
| C20 | C18 | C16 | H16 | 40.2° | 63.9° |
| C18 | C20 | H202 | H201 | 118.3° | 120.1° |
| C18 | C20 | C21 | H21 | 57.5° | 64.2° |
| C20 | C18 | O4 | HO4 | 60.5° | 179.7° |
| C18 | N2 | C19 | H2 | 180.0° | 180.0° |
| C18 | N2 | C19 | O5 | 179.8° | 178.2° |
| C18 | N2 | C19 | O6 | 0.5° | 1.8° |
| N2 | C18 | C20 | C21 | 38.4° | 51.7° |
| N2 | C18 | C16 | H16 | 81.9° | 56.0° |
| N2 | C18 | C20 | H202 | 158.9° | 171.7° |
| N2 | C18 | C20 | H201 | 82.2° | 68.1° |
| N2 | C18 | O4 | HO4 | 61.9° | 59.9° |
| O4 | C18 | N2 | C19 | 111.7° | 95.7° |
| O4 | C18 | C20 | C21 | 82.2° | 68.1° |
| O4 | C18 | N2 | H2 | 68.3° | 84.4° |
| O4 | C18 | C16 | H16 | 159.4° | 176.0° |
| O4 | C18 | C20 | H202 | 38.4° | 51.8° |
| O4 | C18 | C20 | H201 | 157.2° | 172.0° |
| N2 | C19 | O5 | O6 | 179.7° | 179.9° |
| N2 | C19 | O6 | C21 | 22.8° | 2.4° |
| O5 | C19 | O6 | C21 | 156.9° | 177.6° |
| O5 | C19 | N2 | H2 | 0.2° | 1.7° |
| C19 | O6 | C21 | C20 | 49.8° | 32.2° |
| C19 | O6 | C21 | C22 | 171.3° | 152.4° |
| O6 | C19 | N2 | H2 | 179.5° | 178.2° |
| C19 | O6 | C21 | H21 | 63.5° | 88.3° |
| C2 | C3 | C7 | CL1 | 179.9° | 179.9° |
| C3 | C2 | O1 | C4 | 131.4° | 180.0° |
| C2 | C3 | C7 | C6 | 0.3° | 0.5° |
| C2 | C3 | C7 | N1 | 179.6° | 179.2° |
| C3 | C2 | C1 | H1 | 179.9° | 179.6° |
| O1 | C2 | C3 | C7 | 179.8° | 179.9° |
| O1 | C2 | C3 | CL1 | 0.2° | 0.2° |
| C2 | O1 | C4 | H43 | 180.0° | 60.0° |
| C2 | O1 | C4 | H42 | 60.0° | 60.0° |
| C2 | O1 | C4 | H41 | 60.0° | 180.0° |
| O1 | C2 | C1 | H1 | 0.2° | 0.4° |
| C20 | C21 | C22 | O6 | 121.6° | 120.5° |
| C20 | C21 | C22 | H21 | 112.6° | 119.9° |
| C20 | C21 | O6 | H21 | 113.3° | 120.5° |
| C20 | C21 | C22 | C23 | 170.1° | 144.4° |
| C20 | C21 | C22 | C24 | 69.7° | 95.6° |
| C21 | C20 | H202 | H201 | 118.3° | 120.2° |
| C20 | C21 | C22 | H22 | 51.6° | 24.3° |
| C22 | C21 | O6 | H21 | 125.2° | 119.3° |
| C21 | C22 | C23 | C24 | 123.4° | 120.0° |
| C21 | C22 | C23 | H22 | 118.5° | 120.0° |
| C21 | C22 | C24 | H22 | 121.3° | 119.9° |
| C21 | C22 | C24 | C25 | 87.1° | 124.1° |
| C21 | C22 | C24 | O7 | 166.8° | 170.2° |
| C22 | C21 | C20 | H202 | 49.5° | 63.9° |
| C22 | C21 | C20 | H201 | 69.3° | 56.4° |
| C21 | C22 | C23 | H232 | 180.0° | 60.0° |
| C21 | C22 | C23 | H231 | 60.0° | 180.0° |
| C21 | C22 | C23 | H233 | 60.0° | 60.0° |
| C21 | C22 | C24 | H24 | 58.5° | 23.2° |
| O6 | C21 | C22 | C23 | 48.5° | 23.9° |
| O6 | C21 | C22 | C24 | 168.8° | 143.9° |
| O6 | C21 | C20 | H202 | 177.2° | 176.2° |
| O6 | C21 | C20 | H201 | 63.9° | 63.5° |
| O6 | C21 | C22 | H22 | 69.9° | 96.2° |
| C23 | C22 | C24 | H22 | 118.0° | 120.1° |
| C23 | C22 | C24 | C25 | 152.2° | 115.9° |
| C23 | C22 | C24 | O7 | 72.5° | 50.2° |
| C23 | C22 | C21 | H21 | 77.3° | 95.7° |
| C22 | C23 | H232 | H231 | 120.0° | 120.0° |
| C22 | C23 | H232 | H233 | 120.0° | 120.0° |
| C22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C23 | C22 | C24 | H24 | 62.2° | 96.8° |
| C22 | C24 | C25 | O7 | 112.2° | 106.4° |
| C22 | C24 | C25 | H24 | 145.5° | 146.7° |
| C22 | C24 | O7 | H24 | 134.1° | 146.5° |
| C22 | C24 | C25 | C26 | 13.4° | 0.3° |
| C22 | C24 | C25 | C27 | 149.1° | 146.6° |
| C24 | C22 | C21 | H21 | 43.0° | 24.3° |
| C24 | C22 | C23 | H232 | 56.6° | 59.9° |
| C24 | C22 | C23 | H231 | 176.5° | 60.0° |
| C24 | C22 | C23 | H233 | 63.5° | 180.0° |
| C25 | C24 | O7 | H24 | 99.8° | 106.6° |
| C24 | C25 | C26 | C27 | 167.1° | 146.9° |
| C24 | C25 | C26 | O7 | 61.6° | 66.2° |
| C24 | C25 | C27 | O7 | 71.4° | 66.0° |
| C24 | C25 | C27 | C28 | 137.9° | 157.9° |
| C24 | C25 | C27 | O8 | 102.2° | 38.0° |
| C25 | C24 | C22 | H22 | 34.2° | 4.1° |
| C24 | C25 | C26 | H262 | 180.0° | 39.4° |
| C24 | C25 | C26 | H261 | 60.0° | 159.4° |
| C24 | C25 | C26 | H263 | 60.0° | 80.5° |
| C24 | C25 | C27 | H27 | 17.0° | 82.1° |
| O7 | C24 | C22 | H22 | 45.5° | 69.9° |
| C26 | C25 | C27 | O7 | 126.0° | 146.9° |
| C26 | C25 | C27 | C28 | 59.5° | 10.8° |
| C26 | C25 | C27 | O8 | 60.5° | 109.1° |
| C26 | C25 | C24 | H24 | 159.0° | 146.5° |
| C25 | C26 | H262 | H261 | 120.0° | 120.1° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.0° |
| C26 | C25 | C27 | H27 | 179.7° | 130.8° |
| C25 | C27 | C28 | O8 | 119.2° | 120.0° |
| C25 | C27 | C28 | H27 | 120.9° | 120.0° |
| C25 | C27 | O8 | H27 | 118.2° | 120.1° |
| C25 | C27 | C28 | C8 | 175.9° | 114.6° |
| C25 | C27 | O8 | C29 | 118.1° | 150.0° |
| C27 | C25 | C24 | H24 | 3.6° | 0.1° |
| C27 | C25 | C26 | H262 | 12.9° | 173.7° |
| C27 | C25 | C26 | H261 | 107.1° | 53.7° |
| C27 | C25 | C26 | H263 | 132.9° | 66.4° |
| C25 | C27 | C28 | H282 | 64.5° | 125.3° |
| C25 | C27 | C28 | H281 | 56.3° | 5.4° |
| O7 | C25 | C27 | C28 | 66.5° | 136.1° |
| O7 | C25 | C27 | O8 | 173.5° | 104.0° |
| O7 | C25 | C26 | H262 | 118.4° | 26.7° |
| O7 | C25 | C26 | H261 | 121.6° | 93.2° |
| O7 | C25 | C26 | H263 | 1.6° | 146.7° |
| O7 | C25 | C27 | H27 | 54.4° | 16.1° |
| C28 | C27 | O8 | H27 | 119.0° | 120.0° |
| C27 | C28 | C8 | H282 | 119.6° | 120.0° |
| C27 | C28 | C8 | H281 | 119.6° | 119.9° |
| C28 | C27 | O8 | C29 | 119.0° | 90.0° |
| C27 | C28 | C8 | N1 | 115.8° | 107.7° |
| C27 | C28 | C8 | O2 | 63.2° | 72.2° |
| C27 | C28 | H282 | H281 | 121.1° | 119.9° |
| O8 | C27 | C28 | C8 | 64.9° | 5.4° |
| C27 | O8 | C29 | C30 | 142.2° | 180.0° |
| C27 | O8 | C29 | O9 | 38.6° | 0.0° |
| O8 | C27 | C28 | H282 | 54.7° | 114.7° |
| O8 | C27 | C28 | H281 | 175.5° | 125.3° |
| C28 | C8 | N1 | C7 | 0.8° | 179.0° |
| C28 | C8 | N1 | O2 | 179.0° | 180.0° |
| C28 | C8 | N1 | C9 | 179.7° | 1.0° |
| C8 | C28 | C27 | H27 | 55.0° | 125.4° |
| C8 | C28 | H282 | H281 | 121.2° | 120.0° |
| C30 | C29 | O8 | O9 | 179.2° | 179.9° |
| C29 | C30 | C31 | C33 | 178.7° | 179.8° |
| C29 | C30 | C31 | C32 | 179.4° | 180.0° |
| C29 | C30 | C33 | C34 | 179.5° | 180.0° |
| C29 | C30 | C31 | H31 | 0.6° | 0.0° |
| C29 | C30 | C33 | H33 | 0.5° | 0.1° |
| O8 | C29 | C30 | C31 | 77.7° | 180.0° |
| O8 | C29 | C30 | C33 | 101.0° | 0.2° |
| C29 | O8 | C27 | H27 | 0.1° | 30.0° |
| O9 | C29 | C30 | C31 | 101.5° | 0.1° |
| O9 | C29 | C30 | C33 | 79.7° | 179.7° |
| C3 | C7 | C6 | C5 | 0.4° | 0.4° |
| C3 | C7 | C6 | N1 | 179.3° | 179.7° |
| C3 | C7 | N1 | C8 | 97.0° | 178.0° |
| C3 | C7 | N1 | C9 | 82.5° | 2.0° |
| C3 | C7 | C6 | H6 | 179.6° | 178.6° |
| CL1 | C3 | C7 | C6 | 179.8° | 179.5° |
| CL1 | C3 | C7 | N1 | 0.4° | 0.9° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C35 | 0.2° | 0.1° |
| C31 | C30 | C33 | C34 | 0.7° | 0.2° |
| C30 | C31 | C32 | H32 | 179.8° | 180.0° |
| C31 | C30 | C33 | H33 | 179.3° | 179.7° |
| C33 | C30 | C31 | C32 | 0.7° | 0.2° |
| C30 | C33 | C34 | H33 | 180.0° | 179.9° |
| C30 | C33 | C34 | C35 | 0.4° | 0.0° |
| C33 | C30 | C31 | H31 | 179.3° | 179.8° |
| C30 | C33 | C34 | H34 | 179.7° | 179.9° |
| C31 | C32 | C35 | H32 | 180.0° | 179.9° |
| C31 | C32 | C35 | C34 | 0.2° | 0.3° |
| C31 | C32 | C35 | C36 | 179.9° | 179.9° |
| C32 | C35 | C34 | C33 | 0.1° | 0.3° |
| C32 | C35 | C34 | C36 | 179.7° | 179.7° |
| C32 | C35 | C36 | C37 | 54.0° | 90.0° |
| C35 | C32 | C31 | H31 | 179.8° | 179.9° |
| C32 | C35 | C34 | H34 | 179.9° | 179.7° |
| C32 | C35 | C36 | H362 | 174.2° | 150.0° |
| C32 | C35 | C36 | H361 | 66.1° | 30.1° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 179.8° | 180.0° |
| C34 | C35 | C36 | C37 | 125.7° | 89.7° |
| C34 | C35 | C32 | H32 | 179.8° | 179.8° |
| C35 | C34 | C33 | H33 | 179.7° | 180.0° |
| C34 | C35 | C36 | H362 | 5.6° | 30.3° |
| C34 | C35 | C36 | H361 | 114.1° | 150.2° |
| C35 | C36 | C37 | H362 | 120.2° | 120.0° |
| C35 | C36 | C37 | H361 | 120.2° | 120.1° |
| C35 | C36 | C37 | N3 | 58.7° | 180.0° |
| C36 | C35 | C32 | H32 | 0.1° | 0.1° |
| C36 | C35 | C34 | H34 | 0.1° | 0.1° |
| C35 | C36 | H362 | H361 | 119.6° | 120.0° |
| C35 | C36 | C37 | H371 | 179.1° | 59.9° |
| C35 | C36 | C37 | H372 | 61.6° | 60.0° |
| C36 | C37 | N3 | H371 | 120.4° | 120.1° |
| C36 | C37 | N3 | H372 | 120.4° | 119.9° |
| C36 | C37 | N3 | C38 | 25.9° | 125.3° |
| C36 | C37 | N3 | N4 | 154.2° | 55.1° |
| C37 | C36 | H362 | H361 | 119.5° | 120.0° |
| C36 | C37 | H371 | H372 | 118.8° | 119.9° |
| C37 | N3 | C38 | C39 | 179.5° | 179.7° |
| C37 | N3 | C38 | N4 | 179.9° | 179.6° |
| C37 | N3 | N4 | N5 | 179.8° | 179.7° |
| N3 | C37 | C36 | H362 | 61.4° | 60.0° |
| N3 | C37 | C36 | H361 | 178.9° | 59.9° |
| N3 | C37 | H371 | H372 | 118.8° | 120.0° |
| C37 | N3 | C38 | H38 | 0.5° | 0.3° |
| C39 | C38 | N3 | H38 | 180.0° | 180.0° |
| C38 | C39 | C40 | N5 | 178.6° | 179.9° |
| C38 | C39 | C40 | C41 | 50.1° | 125.0° |
| C39 | C38 | N3 | N4 | 0.4° | 0.1° |
| C38 | C39 | N5 | N4 | 0.5° | 0.0° |
| C38 | C39 | C40 | H402 | 170.6° | 115.0° |
| C38 | C39 | C40 | H401 | 70.4° | 5.0° |
| N3 | C38 | C39 | C40 | 179.3° | 180.0° |
| N3 | C38 | C39 | N5 | 0.5° | 0.1° |
| C38 | N3 | N4 | N5 | 0.2° | 0.1° |
| C38 | N3 | C37 | H371 | 94.5° | 114.6° |
| C38 | N3 | C37 | H372 | 146.3° | 5.4° |
| C39 | C40 | C41 | H402 | 120.5° | 120.0° |
| C39 | C40 | C41 | H401 | 120.5° | 120.0° |
| C39 | C40 | C41 | C42 | 119.8° | 180.0° |
| C40 | C39 | N5 | N4 | 179.3° | 180.0° |
| C40 | C39 | C38 | H38 | 0.7° | 0.0° |
| C39 | C40 | H402 | H401 | 118.5° | 120.0° |
| C39 | C40 | C41 | H412 | 0.1° | 60.1° |
| C39 | C40 | C41 | H411 | 120.4° | 60.0° |
| N5 | C39 | C40 | C41 | 131.3° | 54.9° |
| C39 | N5 | N4 | N3 | 0.2° | 0.0° |
| N5 | C39 | C38 | H38 | 179.4° | 180.0° |
| N5 | C39 | C40 | H402 | 10.9° | 65.1° |
| N5 | C39 | C40 | H401 | 108.2° | 175.0° |
| O1 | C4 | H43 | H42 | 120.0° | 120.0° |
| O1 | C4 | H43 | H41 | 120.0° | 120.0° |
| O1 | C4 | H42 | H41 | 120.0° | 120.0° |
| C40 | C41 | C42 | H412 | 119.9° | 119.9° |
| C40 | C41 | C42 | H411 | 119.9° | 120.0° |
| C40 | C41 | C42 | C43 | 169.6° | NaN° |
| C41 | C40 | H402 | H401 | 118.5° | 120.0° |
| C40 | C41 | H412 | H411 | 120.4° | 120.0° |
| C40 | C41 | C42 | H422 | 49.5° | 60.0° |
| C40 | C41 | C42 | H421 | 70.3° | 60.0° |
| C41 | C42 | C43 | H422 | 120.1° | 120.0° |
| C41 | C42 | C43 | H421 | 120.1° | 120.0° |
| C41 | C42 | C43 | C44 | 86.6° | 180.0° |
| C42 | C41 | C40 | H402 | 119.7° | 60.0° |
| C42 | C41 | C40 | H401 | 0.7° | 60.0° |
| C42 | C41 | H412 | H411 | 120.4° | 120.0° |
| C41 | C42 | H422 | H421 | 119.6° | 120.0° |
| C41 | C42 | C43 | H432 | 153.1° | 60.0° |
| C41 | C42 | C43 | H431 | 33.7° | 60.0° |
| C42 | C43 | C44 | H432 | 120.4° | 120.0° |
| C42 | C43 | C44 | H431 | 120.4° | 120.0° |
| C42 | C43 | C44 | N6 | 88.9° | 180.0° |
| C42 | C43 | C44 | O10 | 92.0° | 0.0° |
| C43 | C42 | C41 | H412 | 70.5° | 60.1° |
| C43 | C42 | C41 | H411 | 49.7° | 60.0° |
| C43 | C42 | H422 | H421 | 119.6° | 120.0° |
| C42 | C43 | H432 | H431 | 119.0° | 120.0° |
| C43 | C44 | N6 | O10 | 179.1° | 180.0° |
| C43 | C44 | N6 | C45 | 1.2° | 180.0° |
| C44 | C43 | C42 | H422 | 33.5° | 60.0° |
| C44 | C43 | C42 | H421 | 153.3° | 60.0° |
| C44 | C43 | H432 | H431 | 118.9° | 120.0° |
| C43 | C44 | N6 | HN6 | 178.7° | 0.1° |
| C44 | N6 | C45 | C46 | 133.3° | 85.0° |
| C44 | N6 | C45 | C50 | 99.1° | 155.0° |
| C44 | N6 | C45 | HN6 | 180.0° | 179.9° |
| N6 | C44 | C43 | H432 | 31.5° | 60.0° |
| N6 | C44 | C43 | H431 | 150.7° | 60.0° |
| C44 | N6 | C45 | H45 | 18.3° | 34.9° |
| O10 | C44 | N6 | C45 | 179.7° | 0.0° |
| O10 | C44 | C43 | H432 | 147.6° | 120.0° |
| O10 | C44 | C43 | H431 | 28.3° | 120.0° |
| O10 | C44 | N6 | HN6 | 0.3° | 179.9° |
| C46 | C45 | C50 | N6 | 125.0° | 120.0° |
| C46 | C45 | C50 | H45 | 117.3° | 120.0° |
| C46 | C45 | N6 | H45 | 115.0° | 120.0° |
| C45 | C46 | C47 | C48 | 125.4° | 120.0° |
| C45 | C46 | C47 | C49 | 117.5° | 120.0° |
| C45 | C46 | C48 | C49 | 120.8° | 120.0° |
| C46 | C45 | C50 | N7 | 85.3° | 91.9° |
| C46 | C45 | C50 | O11 | 95.0° | 88.1° |
| C45 | C46 | C47 | H473 | 180.0° | 60.0° |
| C45 | C46 | C47 | H472 | 60.0° | 180.0° |
| C45 | C46 | C47 | H471 | 60.0° | 60.0° |
| C45 | C46 | C48 | H482 | 180.0° | 60.0° |
| C45 | C46 | C48 | H481 | 60.0° | 180.0° |
| C45 | C46 | C48 | H483 | 60.0° | 60.0° |
| C45 | C46 | C49 | H492 | 180.0° | 64.5° |
| C45 | C46 | C49 | H491 | 60.0° | 175.6° |
| C45 | C46 | C49 | H493 | 60.0° | 55.5° |
| C46 | C45 | N6 | HN6 | 46.7° | 95.1° |
| C50 | C45 | N6 | H45 | 117.4° | 120.0° |
| C50 | C45 | C46 | C47 | 77.8° | 62.4° |
| C50 | C45 | C46 | C48 | 44.6° | 177.6° |
| C50 | C45 | C46 | C49 | 164.8° | 57.6° |
| C45 | C50 | N7 | O11 | 179.7° | 180.0° |
| C45 | C50 | N7 | C51 | 178.9° | 175.3° |
| C45 | C50 | N7 | C54 | 0.3° | 4.7° |
| C50 | C45 | N6 | HN6 | 80.9° | 24.9° |
| N6 | C45 | C46 | C47 | 155.1° | 57.6° |
| N6 | C45 | C46 | C48 | 82.5° | 62.4° |
| N6 | C45 | C46 | C49 | 37.8° | 177.6° |
| N6 | C45 | C50 | N7 | 39.7° | 148.1° |
| N6 | C45 | C50 | O11 | 140.0° | 31.9° |
| C47 | C46 | C48 | C49 | 117.5° | 120.0° |
| C47 | C46 | C45 | H45 | 39.7° | 177.5° |
| C46 | C47 | H473 | H472 | 120.0° | 120.0° |
| C46 | C47 | H473 | H471 | 120.0° | 120.0° |
| C46 | C47 | H472 | H471 | 120.0° | 120.0° |
| C47 | C46 | C48 | H482 | 58.3° | 180.0° |
| C47 | C46 | C48 | H481 | 61.8° | 60.0° |
| C47 | C46 | C48 | H483 | 178.3° | 60.0° |
| C47 | C46 | C49 | H492 | 62.6° | 55.5° |
| C47 | C46 | C49 | H491 | 177.3° | 64.4° |
| C47 | C46 | C49 | H493 | 57.3° | 175.5° |
| C48 | C46 | C45 | H45 | 162.0° | 57.5° |
| C48 | C46 | C47 | H473 | 54.6° | 60.0° |
| C48 | C46 | C47 | H472 | 174.6° | 60.0° |
| C48 | C46 | C47 | H471 | 65.4° | 180.0° |
| C46 | C48 | H482 | H481 | 120.0° | 120.0° |
| C46 | C48 | H482 | H483 | 120.0° | 120.0° |
| C46 | C48 | H481 | H483 | 120.0° | 120.0° |
| C48 | C46 | C49 | H492 | 55.6° | 175.5° |
| C48 | C46 | C49 | H491 | 64.4° | 55.6° |
| C48 | C46 | C49 | H493 | 175.6° | 64.5° |
| C49 | C46 | C45 | H45 | 77.7° | 62.4° |
| C49 | C46 | C47 | H473 | 62.5° | 180.0° |
| C49 | C46 | C47 | H472 | 57.6° | 60.0° |
| C49 | C46 | C47 | H471 | 177.5° | 60.0° |
| C49 | C46 | C48 | H482 | 59.2° | 60.0° |
| C49 | C46 | C48 | H481 | 179.2° | 60.0° |
| C49 | C46 | C48 | H483 | 60.8° | 180.0° |
| C46 | C49 | H492 | H491 | 120.0° | 119.9° |
| C46 | C49 | H492 | H493 | 120.0° | 120.0° |
| C46 | C49 | H491 | H493 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.0° |
| C5 | C6 | C7 | N1 | 179.7° | 179.3° |
| C6 | C5 | C10 | H102 | 40.9° | 78.3° |
| C6 | C5 | C10 | H101 | 160.9° | 162.8° |
| C6 | C5 | C1 | H1 | 179.9° | 179.5° |
| C50 | N7 | C51 | C52 | 175.6° | 179.0° |
| C50 | N7 | C51 | C55 | 54.4° | 59.5° |
| C50 | N7 | C51 | C54 | 178.8° | 180.0° |
| C50 | N7 | C54 | C53 | 173.8° | 155.9° |
| N7 | C50 | C45 | H45 | 157.3° | 28.1° |
| C50 | N7 | C51 | H51 | 65.8° | 61.6° |
| C50 | N7 | C54 | H542 | 66.6° | 37.1° |
| C50 | N7 | C54 | H541 | 54.2° | 85.2° |
| O11 | C50 | N7 | C51 | 0.8° | 4.7° |
| O11 | C50 | N7 | C54 | 179.3° | 175.3° |
| O11 | C50 | C45 | H45 | 22.3° | 151.9° |
| C52 | C51 | C55 | N7 | 122.4° | 117.8° |
| C52 | C51 | C55 | H51 | 117.2° | 121.0° |
| C52 | C51 | N7 | H51 | 118.6° | 119.5° |
| C51 | C52 | C53 | H522 | 119.0° | 118.4° |
| C51 | C52 | C53 | H521 | 119.0° | 118.4° |
| C51 | C52 | C53 | C54 | 16.5° | 35.5° |
| C51 | C52 | C53 | O12 | 104.7° | 153.6° |
| C52 | C51 | N7 | C54 | 5.6° | 1.1° |
| C52 | C51 | C55 | N8 | 88.6° | 61.5° |
| C52 | C51 | C55 | O13 | 91.3° | 118.5° |
| C51 | C52 | H522 | H521 | 122.9° | 123.2° |
| C51 | C52 | C53 | H53 | 134.9° | 82.6° |
| C55 | C51 | N7 | H51 | 120.2° | 121.1° |
| C55 | C51 | C52 | C53 | 137.3° | 97.2° |
| C55 | C51 | N7 | C54 | 126.8° | 120.5° |
| C51 | C55 | N8 | O13 | 179.9° | 180.0° |
| C51 | C55 | N8 | C56 | 180.0° | 180.0° |
| C55 | C51 | C52 | H522 | 18.3° | 21.2° |
| C55 | C51 | C52 | H521 | 103.7° | 144.4° |
| C51 | C55 | N8 | H8 | 0.0° | 0.0° |
| N7 | C51 | C52 | C53 | 13.7° | 22.2° |
| C51 | N7 | C54 | C53 | 4.9° | 24.1° |
| N7 | C51 | C55 | N8 | 148.9° | 179.3° |
| N7 | C51 | C55 | O13 | 31.1° | 0.7° |
| N7 | C51 | C52 | H522 | 105.3° | 140.6° |
| N7 | C51 | C52 | H521 | 132.7° | 96.1° |
| C51 | N7 | C54 | H542 | 114.7° | 142.9° |
| C51 | N7 | C54 | H541 | 124.5° | 94.8° |
| C52 | C53 | C54 | O12 | 119.7° | 118.1° |
| C52 | C53 | C54 | H53 | 118.6° | 118.1° |
| C52 | C53 | O12 | H53 | 119.5° | 123.9° |
| C52 | C53 | C54 | N7 | 13.8° | 37.0° |
| C53 | C52 | C51 | H51 | 105.3° | 141.7° |
| C53 | C52 | H522 | H521 | 122.9° | 123.2° |
| C52 | C53 | C54 | H542 | 105.8° | 155.8° |
| C52 | C53 | C54 | H541 | 133.4° | 81.8° |
| C52 | C53 | O12 | HO12 | 180.0° | 180.0° |
| C54 | C53 | O12 | H53 | 120.8° | 123.9° |
| C53 | C54 | N7 | H542 | 119.6° | 118.8° |
| C53 | C54 | N7 | H541 | 119.6° | 118.9° |
| C54 | C53 | C52 | H522 | 102.5° | 153.9° |
| C54 | C53 | C52 | H521 | 135.5° | 82.8° |
| C53 | C54 | H542 | H541 | 121.2° | 122.3° |
| C54 | C53 | O12 | HO12 | 60.3° | 67.8° |
| O12 | C53 | C54 | N7 | 105.9° | 155.1° |
| O12 | C53 | C52 | H522 | 136.3° | 88.1° |
| O12 | C53 | C52 | H521 | 14.3° | 35.2° |
| O12 | C53 | C54 | H542 | 134.5° | 86.1° |
| O12 | C53 | C54 | H541 | 13.7° | 36.2° |
| C54 | N7 | C51 | H51 | 113.0° | 118.4° |
| N7 | C54 | C53 | H53 | 132.4° | 81.0° |
| N7 | C54 | H542 | H541 | 121.2° | 122.3° |
| C55 | N8 | C56 | C57 | 107.9° | 180.0° |
| C55 | N8 | C56 | H8 | 180.0° | 179.9° |
| N8 | C55 | C51 | H51 | 28.6° | 59.6° |
| C55 | N8 | C56 | H562 | 131.8° | 60.0° |
| C55 | N8 | C56 | H561 | 12.4° | 60.0° |
| O13 | C55 | N8 | C56 | 0.1° | 0.0° |
| O13 | C55 | C51 | H51 | 151.5° | 120.4° |
| O13 | C55 | N8 | H8 | 179.9° | 180.0° |
| C57 | C56 | N8 | H562 | 120.3° | 120.0° |
| C57 | C56 | N8 | H561 | 120.3° | 119.9° |
| C56 | C57 | C58 | C60 | 179.8° | 179.7° |
| C56 | C57 | C58 | C59 | 180.0° | 180.0° |
| C56 | C57 | C60 | C61 | 179.9° | 179.9° |
| C57 | C56 | H562 | H561 | 119.1° | 120.0° |
| C56 | C57 | C58 | H58 | 0.0° | 0.1° |
| C56 | C57 | C60 | H60 | 0.1° | 0.0° |
| C57 | C56 | N8 | H8 | 72.1° | 0.1° |
| N8 | C56 | C57 | C58 | 163.9° | 90.0° |
| N8 | C56 | C57 | C60 | 16.3° | 90.3° |
| N8 | C56 | H562 | H561 | 119.1° | 120.0° |
| C57 | C58 | C59 | H58 | 180.0° | 180.0° |
| C57 | C58 | C59 | C62 | 0.7° | 0.0° |
| C58 | C57 | C60 | C61 | 0.3° | 0.2° |
| C58 | C57 | C56 | H562 | 75.8° | 150.0° |
| C58 | C57 | C56 | H561 | 43.6° | 30.0° |
| C57 | C58 | C59 | H59 | 179.3° | 180.0° |
| C58 | C57 | C60 | H60 | 179.7° | 179.7° |
| C60 | C57 | C58 | C59 | 0.2° | 0.2° |
| C57 | C60 | C61 | H60 | 180.0° | 179.9° |
| C57 | C60 | C61 | C62 | 0.9° | 0.1° |
| C60 | C57 | C56 | H562 | 104.1° | 29.8° |
| C60 | C57 | C56 | H561 | 136.6° | 149.8° |
| C60 | C57 | C58 | H58 | 179.8° | 179.8° |
| C57 | C60 | C61 | H61 | 179.1° | 180.0° |
| C58 | C59 | C62 | H59 | 180.0° | 180.0° |
| C58 | C59 | C62 | C61 | 1.3° | 0.2° |
| C58 | C59 | C62 | C63 | 179.4° | 180.0° |
| C59 | C62 | C61 | C60 | 1.4° | 0.3° |
| C59 | C62 | C61 | C63 | 178.1° | 179.8° |
| C59 | C62 | C63 | C64 | 44.1° | 47.9° |
| C59 | C62 | C63 | S1 | 136.5° | 131.9° |
| C62 | C59 | C58 | H58 | 179.3° | 180.0° |
| C59 | C62 | C61 | H61 | 178.6° | 179.8° |
| C6 | C7 | N1 | C8 | 83.7° | 1.7° |
| C6 | C7 | N1 | C9 | 96.8° | 178.3° |
| C60 | C61 | C62 | H61 | 180.0° | 180.0° |
| C60 | C61 | C62 | C63 | 179.5° | 180.0° |
| C61 | C62 | C63 | C64 | 137.9° | 132.4° |
| C61 | C62 | C63 | S1 | 41.6° | 47.9° |
| C61 | C62 | C59 | H59 | 178.6° | 179.7° |
| C62 | C61 | C60 | H60 | 179.1° | 180.0° |
| C62 | C63 | C64 | S1 | 179.5° | 179.8° |
| C62 | C63 | C64 | C65 | 0.6° | 0.0° |
| C62 | C63 | C64 | N9 | 179.9° | 180.0° |
| C62 | C63 | S1 | C66 | 179.7° | 179.9° |
| C63 | C62 | C59 | H59 | 0.6° | 0.0° |
| C63 | C62 | C61 | H61 | 0.5° | 0.0° |
| C63 | C64 | C65 | N9 | 179.4° | 180.0° |
| C63 | C64 | N9 | C66 | 0.5° | 0.0° |
| C64 | C63 | S1 | C66 | 0.1° | 0.3° |
| C63 | C64 | C65 | H652 | 179.4° | 93.2° |
| C63 | C64 | C65 | H653 | 59.5° | 146.8° |
| C63 | C64 | C65 | H651 | 60.6° | 26.8° |
| S1 | C63 | C64 | C65 | 179.9° | 179.7° |
| S1 | C63 | C64 | N9 | 0.4° | 0.3° |
| C63 | S1 | C66 | N9 | 0.2° | 0.3° |
| C63 | S1 | C66 | H66 | 179.9° | 179.9° |
| C65 | C64 | N9 | C66 | 179.9° | 180.0° |
| C64 | C65 | H652 | H653 | 120.0° | 120.0° |
| C64 | C65 | H652 | H651 | 120.0° | 120.0° |
| C64 | C65 | H653 | H651 | 120.0° | 120.0° |
| C64 | N9 | C66 | S1 | 0.4° | 0.2° |
| N9 | C64 | C65 | H652 | 0.0° | 86.8° |
| N9 | C64 | C65 | H653 | 120.0° | 33.2° |
| N9 | C64 | C65 | H651 | 120.0° | 153.2° |
| C64 | N9 | C66 | H66 | 179.6° | 180.0° |
| N9 | C66 | S1 | H66 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 179.5° | 180.0° |
| C7 | N1 | C8 | O2 | 179.8° | 0.9° |
| N1 | C7 | C6 | H6 | 0.3° | 1.8° |
| C7 | N1 | C9 | H93 | 180.0° | 59.0° |
| C7 | N1 | C9 | H92 | 60.0° | 179.0° |
| C7 | N1 | C9 | H91 | 60.0° | 61.0° |
| C8 | N1 | C9 | H93 | 0.5° | 121.0° |
| C8 | N1 | C9 | H92 | 120.4° | 1.0° |
| C8 | N1 | C9 | H91 | 119.5° | 119.1° |
| N1 | C8 | C28 | H282 | 3.8° | 12.3° |
| N1 | C8 | C28 | H281 | 124.6° | 132.3° |
| O2 | C8 | N1 | C9 | 0.7° | 179.0° |
| O2 | C8 | C28 | H282 | 177.2° | 167.7° |
| O2 | C8 | C28 | H281 | 56.4° | 47.7° |
| N1 | C9 | H93 | H92 | 120.0° | 120.0° |
| N1 | C9 | H93 | H91 | 120.0° | 120.0° |
| N1 | C9 | H92 | H91 | 120.0° | 120.0° |
| N4 | N3 | C37 | H371 | 85.4° | 64.9° |
| N4 | N3 | C37 | H372 | 33.8° | 175.1° |
| N4 | N3 | C38 | H38 | 179.6° | 180.0° |
| H43 | C4 | H42 | H41 | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 180.0° | 52.6° |
| H14 | C14 | C15 | H15 | 179.9° | 178.8° |
| H93 | C9 | H92 | H91 | 120.0° | 120.0° |
| H123 | C12 | H122 | H121 | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 166.5° | 100.9° |
| H171 | C17 | H173 | H172 | 119.9° | 120.0° |
| H202 | C20 | C21 | H21 | 63.1° | 55.7° |
| H201 | C20 | C21 | H21 | 178.1° | 176.0° |
| H21 | C21 | C22 | H22 | 164.3° | 144.2° |
| H22 | C22 | C23 | H232 | 61.5° | 179.9° |
| H22 | C22 | C23 | H231 | 58.5° | 60.0° |
| H22 | C22 | C23 | H233 | 178.5° | 60.0° |
| H22 | C22 | C24 | H24 | 179.8° | 143.1° |
| H232 | C23 | H231 | H233 | 120.0° | 120.0° |
| H262 | C26 | H261 | H263 | 119.9° | 119.9° |
| H27 | C27 | C28 | H282 | 174.6° | 5.3° |
| H27 | C27 | C28 | H281 | 64.6° | 114.7° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| H33 | C33 | C34 | H34 | 0.3° | 0.0° |
| H362 | C36 | C37 | H371 | 58.9° | 60.1° |
| H362 | C36 | C37 | H372 | 178.2° | 180.0° |
| H361 | C36 | C37 | H371 | 60.7° | 180.0° |
| H361 | C36 | C37 | H372 | 58.5° | 60.1° |
| H402 | C40 | C41 | H412 | 120.4° | 179.9° |
| H402 | C40 | C41 | H411 | 0.1° | 60.0° |
| H401 | C40 | C41 | H412 | 120.6° | 59.9° |
| H401 | C40 | C41 | H411 | 119.2° | 180.0° |
| H412 | C41 | C42 | H422 | 169.3° | 180.0° |
| H412 | C41 | C42 | H421 | 49.6° | 60.0° |
| H411 | C41 | C42 | H422 | 70.4° | 60.0° |
| H411 | C41 | C42 | H421 | 169.9° | 180.0° |
| H422 | C42 | C43 | H432 | 86.8° | 180.0° |
| H422 | C42 | C43 | H431 | 153.9° | 60.0° |
| H421 | C42 | C43 | H432 | 32.9° | 60.0° |
| H421 | C42 | C43 | H431 | 86.4° | 180.0° |
| H45 | C45 | N6 | HN6 | 161.7° | 145.0° |
| H473 | C47 | H472 | H471 | 120.0° | 120.0° |
| H482 | C48 | H481 | H483 | 120.0° | 120.0° |
| H492 | C49 | H491 | H493 | 119.9° | 120.0° |
| H51 | C51 | C52 | H522 | 135.7° | 99.9° |
| H51 | C51 | C52 | H521 | 13.7° | 23.4° |
| H522 | C52 | C53 | H53 | 16.0° | 35.8° |
| H521 | C52 | C53 | H53 | 106.1° | 159.1° |
| H53 | C53 | C54 | H542 | 12.7° | 37.8° |
| H53 | C53 | C54 | H541 | 108.0° | 160.1° |
| H53 | C53 | O12 | HO12 | 60.5° | 56.1° |
| H562 | C56 | N8 | H8 | 48.2° | 119.9° |
| H561 | C56 | N8 | H8 | 167.6° | 120.0° |
| H58 | C58 | C59 | H59 | 0.7° | 0.0° |
| H60 | C60 | C61 | H61 | 0.9° | 0.1° |
| H652 | C65 | H653 | H651 | 120.0° | 120.0° |
