A31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C7 | sing | 1.53Å | 1.53Å | |
| C1 | C11 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.35Å | 1.34Å | |
| C11 | O13 | doub | 1.21Å | 1.22Å | |
| N12 | C14 | sing | 1.46Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | N22 | sing | 1.46Å | 1.46Å | |
| N22 | C23 | sing | 1.35Å | 1.34Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C23 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | O29 | doub | 1.21Å | 1.22Å | |
| C28 | N30 | sing | 1.35Å | 1.34Å | |
| N30 | C31 | sing | 1.47Å | 1.46Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C33 | O34 | sing | 1.43Å | 1.43Å | |
| O34 | C35 | sing | 1.43Å | 1.43Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C36 | O37 | sing | 1.43Å | 1.43Å | |
| O37 | C38 | sing | 1.43Å | 1.43Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C39 | O40 | sing | 1.43Å | 1.43Å | |
| O40 | C41 | sing | 1.43Å | 1.43Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | N44 | sing | 1.46Å | 1.46Å | |
| N44 | C45 | sing | 1.35Å | 1.34Å | |
| C45 | O46 | doub | 1.21Å | 1.22Å | |
| C45 | C47 | sing | 1.51Å | 1.52Å | |
| C47 | C48 | sing | 1.53Å | 1.53Å | |
| C48 | C49 | sing | 1.53Å | 1.53Å | |
| C49 | C50 | sing | 1.53Å | 1.53Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C51 | S52 | sing | 1.84Å | 1.76Å | |
| C51 | C59 | sing | 1.54Å | 1.54Å | |
| S52 | C53 | sing | 1.84Å | 1.75Å | |
| C53 | C54 | sing | 1.54Å | 1.53Å | |
| C54 | N58 | sing | 1.47Å | 1.45Å | |
| C54 | C59 | sing | 1.53Å | 1.54Å | |
| N56 | C57 | sing | 1.34Å | 1.33Å | |
| N56 | C59 | sing | 1.47Å | 1.46Å | |
| C57 | N58 | sing | 1.34Å | 1.32Å | |
| C57 | O59 | doub | 1.22Å | 1.22Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| N44 | HN44 | sing | 0.97Å | 1.00Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H47A | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| N56 | HN56 | sing | 0.97Å | 1.00Å | |
| N58 | HN58 | sing | 0.97Å | 1.00Å | |
| C59 | H59 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 109.5° | 109.5° |
| C2 | C1 | C7 | 108.1° | 109.4° |
| C2 | C1 | C11 | 110.3° | 109.5° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C1 | C2 | H2A | 109.1° | 109.4° |
| C6 | C1 | C7 | 107.9° | 109.5° |
| C6 | C1 | C11 | 110.6° | 109.5° |
| C1 | C6 | C5 | 110.4° | 109.5° |
| C1 | C6 | H6 | 109.1° | 109.5° |
| C1 | C6 | H6A | 109.2° | 109.5° |
| C7 | C1 | C11 | 110.4° | 109.5° |
| C1 | C7 | C10 | 110.8° | 109.5° |
| C1 | C7 | H7 | 109.0° | 109.5° |
| C1 | C7 | H7A | 109.0° | 109.4° |
| C1 | C11 | N12 | 118.5° | 120.0° |
| C1 | C11 | O13 | 119.8° | 120.0° |
| C2 | C3 | C4 | 109.5° | 109.5° |
| C2 | C3 | C8 | 109.4° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C3 | C2 | H2A | 109.1° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.4° |
| C4 | C3 | C8 | 109.4° | 109.5° |
| C3 | C4 | C5 | 109.6° | 109.4° |
| C4 | C3 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C3 | C4 | H4A | 109.4° | 109.5° |
| C3 | C8 | C10 | 109.3° | 109.5° |
| C8 | C3 | H3 | 109.6° | 109.4° |
| C3 | C8 | H8 | 109.5° | 109.5° |
| C3 | C8 | H8A | 109.5° | 109.5° |
| C4 | C5 | C6 | 109.5° | 109.5° |
| C4 | C5 | C9 | 109.0° | 109.5° |
| C5 | C4 | H4 | 109.4° | 109.4° |
| C5 | C4 | H4A | 109.4° | 109.5° |
| C4 | C5 | H5 | 109.9° | 109.4° |
| C6 | C5 | C9 | 109.8° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C5 | C6 | H6 | 109.2° | 109.5° |
| C5 | C6 | H6A | 109.2° | 109.5° |
| C5 | C9 | C10 | 109.4° | 109.5° |
| C9 | C5 | H5 | 109.6° | 109.5° |
| C5 | C9 | H9 | 109.5° | 109.5° |
| C5 | C9 | H9A | 109.5° | 109.5° |
| C7 | C10 | C8 | 109.6° | 109.5° |
| C7 | C10 | C9 | 109.5° | 109.5° |
| C10 | C7 | H7 | 109.0° | 109.5° |
| C10 | C7 | H7A | 109.0° | 109.5° |
| C7 | C10 | H10 | 109.2° | 109.4° |
| C8 | C10 | C9 | 109.1° | 109.5° |
| C10 | C8 | H8 | 109.5° | 109.5° |
| C10 | C8 | H8A | 109.5° | 109.5° |
| C8 | C10 | H10 | 109.6° | 109.5° |
| C10 | C9 | H9 | 109.5° | 109.5° |
| C10 | C9 | H9A | 109.5° | 109.4° |
| C9 | C10 | H10 | 109.8° | 109.5° |
| N12 | C11 | O13 | 121.7° | 120.0° |
| C11 | N12 | C14 | 122.5° | 120.0° |
| C11 | N12 | HN12 | 118.8° | 119.9° |
| N12 | C14 | C15 | 112.5° | 109.4° |
| C14 | N12 | HN12 | 118.8° | 120.1° |
| N12 | C14 | H14 | 108.5° | 109.5° |
| N12 | C14 | H14A | 108.5° | 109.5° |
| C14 | C15 | C16 | 112.3° | 109.4° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H14A | 108.5° | 109.4° |
| C14 | C15 | H15 | 108.5° | 109.5° |
| C14 | C15 | H15A | 108.5° | 109.4° |
| C15 | C16 | C17 | 111.5° | 109.4° |
| C16 | C15 | H15 | 108.5° | 109.5° |
| C16 | C15 | H15A | 108.6° | 109.5° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| C15 | C16 | H16A | 108.8° | 109.5° |
| C16 | C17 | C18 | 112.5° | 109.4° |
| C17 | C16 | H16 | 108.8° | 109.5° |
| C17 | C16 | H16A | 108.8° | 109.4° |
| C16 | C17 | H17 | 108.5° | 109.5° |
| C16 | C17 | H17A | 108.5° | 109.4° |
| C17 | C18 | C19 | 111.7° | 109.5° |
| C18 | C17 | H17 | 108.5° | 109.5° |
| C18 | C17 | H17A | 108.5° | 109.5° |
| C17 | C18 | H18 | 108.7° | 109.5° |
| C17 | C18 | H18A | 108.7° | 109.4° |
| C18 | C19 | C20 | 112.4° | 109.5° |
| C19 | C18 | H18 | 108.7° | 109.4° |
| C19 | C18 | H18A | 108.7° | 109.5° |
| C18 | C19 | H19 | 108.5° | 109.4° |
| C18 | C19 | H19A | 108.5° | 109.5° |
| C19 | C20 | C21 | 111.8° | 109.5° |
| C20 | C19 | H19 | 108.5° | 109.5° |
| C20 | C19 | H19A | 108.5° | 109.5° |
| C19 | C20 | H20 | 108.7° | 109.5° |
| C19 | C20 | H20A | 108.7° | 109.4° |
| C20 | C21 | N22 | 113.4° | 109.5° |
| C21 | C20 | H20 | 108.7° | 109.5° |
| C21 | C20 | H20A | 108.7° | 109.5° |
| C20 | C21 | H21 | 108.2° | 109.4° |
| C20 | C21 | H21A | 108.2° | 109.5° |
| C21 | N22 | C23 | 122.2° | 120.1° |
| N22 | C21 | H21 | 108.2° | 109.4° |
| N22 | C21 | H21A | 108.2° | 109.4° |
| C21 | N22 | HN22 | 118.9° | 120.0° |
| N22 | C23 | O24 | 122.5° | 119.9° |
| N22 | C23 | C25 | 117.0° | 120.1° |
| C23 | N22 | HN22 | 118.9° | 120.0° |
| O24 | C23 | C25 | 120.4° | 120.0° |
| C23 | C25 | C26 | 111.9° | 109.5° |
| C23 | C25 | H25 | 108.7° | 109.5° |
| C23 | C25 | H25A | 108.7° | 109.5° |
| C25 | C26 | C27 | 112.0° | 109.5° |
| C26 | C25 | H25 | 108.7° | 109.5° |
| C26 | C25 | H25A | 108.7° | 109.4° |
| C25 | C26 | H26 | 108.7° | 109.4° |
| C25 | C26 | H26A | 108.7° | 109.4° |
| C26 | C27 | C28 | 111.7° | 109.5° |
| C27 | C26 | H26 | 108.7° | 109.5° |
| C27 | C26 | H26A | 108.6° | 109.5° |
| C26 | C27 | H27 | 108.7° | 109.5° |
| C26 | C27 | H27A | 108.7° | 109.4° |
| C27 | C28 | O29 | 120.5° | 120.0° |
| C27 | C28 | N30 | 116.8° | 120.0° |
| C28 | C27 | H27 | 108.7° | 109.4° |
| C28 | C27 | H27A | 108.7° | 109.5° |
| O29 | C28 | N30 | 122.7° | 120.0° |
| C28 | N30 | C31 | 122.3° | 120.0° |
| C28 | N30 | HN30 | 118.9° | 120.0° |
| N30 | C31 | C32 | 113.0° | 109.5° |
| C31 | N30 | HN30 | 118.9° | 120.0° |
| N30 | C31 | H31 | 108.3° | 109.4° |
| N30 | C31 | H31A | 108.3° | 109.5° |
| C31 | C32 | C33 | 111.6° | 109.5° |
| C32 | C31 | H31 | 108.3° | 109.5° |
| C32 | C31 | H31A | 108.3° | 109.5° |
| C31 | C32 | H32 | 108.8° | 109.5° |
| C31 | C32 | H32A | 108.8° | 109.4° |
| C32 | C33 | O34 | 110.8° | 109.5° |
| C33 | C32 | H32 | 108.7° | 109.4° |
| C33 | C32 | H32A | 108.7° | 109.5° |
| C32 | C33 | H33 | 109.0° | 109.4° |
| C32 | C33 | H33A | 109.0° | 109.4° |
| C33 | O34 | C35 | 112.3° | 114.0° |
| O34 | C33 | H33 | 109.0° | 109.5° |
| O34 | C33 | H33A | 109.1° | 109.5° |
| O34 | C35 | C36 | 110.7° | 109.5° |
| O34 | C35 | H35 | 109.1° | 109.5° |
| O34 | C35 | H35A | 109.1° | 109.5° |
| C35 | C36 | O37 | 110.2° | 109.5° |
| C36 | C35 | H35 | 109.1° | 109.4° |
| C36 | C35 | H35A | 109.1° | 109.5° |
| C35 | C36 | H36 | 109.2° | 109.5° |
| C35 | C36 | H36A | 109.2° | 109.5° |
| C36 | O37 | C38 | 112.7° | 114.0° |
| O37 | C36 | H36 | 109.2° | 109.5° |
| O37 | C36 | H36A | 109.2° | 109.4° |
| O37 | C38 | C39 | 110.3° | 109.5° |
| O37 | C38 | H38 | 109.2° | 109.5° |
| O37 | C38 | H38A | 109.2° | 109.5° |
| C38 | C39 | O40 | 110.5° | 109.5° |
| C39 | C38 | H38 | 109.2° | 109.5° |
| C39 | C38 | H38A | 109.2° | 109.4° |
| C38 | C39 | H39 | 109.1° | 109.5° |
| C38 | C39 | H39A | 109.1° | 109.5° |
| C39 | O40 | C41 | 112.3° | 114.0° |
| O40 | C39 | H39 | 109.1° | 109.5° |
| O40 | C39 | H39A | 109.1° | 109.5° |
| O40 | C41 | C42 | 110.6° | 109.4° |
| O40 | C41 | H41 | 109.1° | 109.5° |
| O40 | C41 | H41A | 109.1° | 109.5° |
| C41 | C42 | C43 | 111.3° | 109.4° |
| C42 | C41 | H41 | 109.1° | 109.5° |
| C42 | C41 | H41A | 109.1° | 109.5° |
| C41 | C42 | H42 | 108.9° | 109.5° |
| C41 | C42 | H42A | 108.9° | 109.5° |
| C42 | C43 | N44 | 112.7° | 109.4° |
| C43 | C42 | H42 | 108.8° | 109.5° |
| C43 | C42 | H42A | 108.9° | 109.5° |
| C42 | C43 | H43 | 108.4° | 109.5° |
| C42 | C43 | H43A | 108.4° | 109.5° |
| C43 | N44 | C45 | 122.1° | 120.0° |
| N44 | C43 | H43 | 108.4° | 109.5° |
| N44 | C43 | H43A | 108.4° | 109.4° |
| C43 | N44 | HN44 | 118.9° | 120.0° |
| N44 | C45 | O46 | 122.8° | 120.0° |
| N44 | C45 | C47 | 116.4° | 120.0° |
| C45 | N44 | HN44 | 118.9° | 120.0° |
| O46 | C45 | C47 | 120.8° | 120.0° |
| C45 | C47 | C48 | 111.6° | 109.5° |
| C45 | C47 | H47 | 108.8° | 109.5° |
| C45 | C47 | H47A | 108.7° | 109.5° |
| C47 | C48 | C49 | 111.6° | 109.5° |
| C48 | C47 | H47 | 108.7° | 109.5° |
| C48 | C47 | H47A | 108.8° | 109.5° |
| C47 | C48 | H48 | 108.8° | 109.5° |
| C47 | C48 | H48A | 108.8° | 109.5° |
| C48 | C49 | C50 | 110.9° | 109.5° |
| C49 | C48 | H48 | 108.8° | 109.4° |
| C49 | C48 | H48A | 108.8° | 109.5° |
| C48 | C49 | H49 | 109.0° | 109.4° |
| C48 | C49 | H49A | 109.0° | 109.5° |
| C49 | C50 | C51 | 112.1° | 109.5° |
| C50 | C49 | H49 | 109.0° | 109.5° |
| C50 | C49 | H49A | 109.0° | 109.4° |
| C49 | C50 | H50 | 108.6° | 109.5° |
| C49 | C50 | H50A | 108.6° | 109.5° |
| C50 | C51 | S52 | 110.0° | 110.8° |
| C50 | C51 | C59 | 115.1° | 110.8° |
| C51 | C50 | H50 | 108.6° | 109.5° |
| C51 | C50 | H50A | 108.6° | 109.4° |
| C50 | C51 | H51 | 104.1° | 110.6° |
| S52 | C51 | C59 | 105.7° | 102.7° |
| C51 | S52 | C53 | 102.2° | 94.8° |
| S52 | C51 | H51 | 113.7° | 110.7° |
| C51 | C59 | C54 | 112.8° | 112.4° |
| C51 | C59 | N56 | 115.0° | 109.2° |
| C59 | C51 | H51 | 108.5° | 110.9° |
| C51 | C59 | H59 | 101.1° | 110.3° |
| S52 | C53 | C54 | 106.0° | 102.7° |
| S52 | C53 | H53 | 110.7° | 110.8° |
| S52 | C53 | H53A | 110.7° | 110.7° |
| C53 | C54 | N58 | 111.6° | 109.2° |
| C53 | C54 | C59 | 113.3° | 112.4° |
| C54 | C53 | H53 | 110.7° | 110.8° |
| C54 | C53 | H53A | 110.6° | 110.8° |
| C53 | C54 | H54 | 103.4° | 110.2° |
| N58 | C54 | C59 | 102.6° | 104.1° |
| C54 | N58 | C57 | 113.3° | 109.0° |
| N58 | C54 | H54 | 114.0° | 110.3° |
| C54 | N58 | HN58 | 123.4° | 125.4° |
| C54 | C59 | N56 | 101.8° | 104.0° |
| C59 | C54 | H54 | 112.3° | 110.5° |
| C54 | C59 | H59 | 114.4° | 110.2° |
| C57 | N56 | C59 | 113.6° | 109.1° |
| N56 | C57 | N58 | 108.7° | 113.9° |
| N56 | C57 | O59 | 125.6° | 123.1° |
| C57 | N56 | HN56 | 123.2° | 125.5° |
| C59 | N56 | HN56 | 123.2° | 125.5° |
| N56 | C59 | H59 | 112.3° | 110.5° |
| N58 | C57 | O59 | 125.7° | 123.0° |
| C57 | N58 | HN58 | 123.4° | 125.6° |
| H2 | C2 | H2A | 109.8° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.8° | 109.4° |
| H7 | C7 | H7A | 109.9° | 109.5° |
| H8 | C8 | H8A | 109.4° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H14 | C14 | H14A | 110.4° | 109.5° |
| H15 | C15 | H15A | 110.4° | 109.5° |
| H16 | C16 | H16A | 110.1° | 109.5° |
| H17 | C17 | H17A | 110.4° | 109.5° |
| H18 | C18 | H18A | 110.2° | 109.5° |
| H19 | C19 | H19A | 110.4° | 109.5° |
| H20 | C20 | H20A | 110.2° | 109.4° |
| H21 | C21 | H21A | 110.7° | 109.5° |
| H25 | C25 | H25A | 110.3° | 109.5° |
| H26 | C26 | H26A | 110.3° | 109.5° |
| H27 | C27 | H27A | 110.2° | 109.5° |
| H31 | C31 | H31A | 110.7° | 109.5° |
| H32 | C32 | H32A | 110.2° | 109.5° |
| H33 | C33 | H33A | 109.9° | 109.4° |
| H35 | C35 | H35A | 109.9° | 109.5° |
| H36 | C36 | H36A | 109.8° | 109.5° |
| H38 | C38 | H38A | 109.8° | 109.5° |
| H39 | C39 | H39A | 109.8° | 109.5° |
| H41 | C41 | H41A | 109.9° | 109.5° |
| H42 | C42 | H42A | 110.1° | 109.5° |
| H43 | C43 | H43A | 110.5° | 109.5° |
| H47 | C47 | H47A | 110.2° | 109.4° |
| H48 | C48 | H48A | 110.1° | 109.5° |
| H49 | C49 | H49A | 109.9° | 109.5° |
| H50 | C50 | H50A | 110.3° | 109.5° |
| H53 | C53 | H53A | 108.3° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 117.5° | 120.0° |
| C2 | C1 | C6 | C11 | 121.7° | 120.0° |
| C2 | C1 | C7 | C11 | 120.7° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 59.2° | 60.0° |
| C1 | C2 | C3 | C8 | 60.7° | 60.0° |
| C2 | C1 | C6 | C5 | 58.0° | 60.0° |
| C2 | C1 | C7 | C10 | 58.8° | 60.0° |
| C2 | C1 | C11 | N12 | 58.6° | 180.0° |
| C2 | C1 | C11 | O13 | 121.1° | 0.0° |
| C1 | C2 | H2 | H2A | 119.5° | 120.0° |
| C1 | C2 | C3 | H3 | 179.2° | 180.0° |
| C2 | C1 | C6 | H6 | 178.0° | 180.0° |
| C2 | C1 | C6 | H6A | 62.0° | 60.0° |
| C2 | C1 | C7 | H7 | 61.2° | 60.0° |
| C2 | C1 | C7 | H7A | 178.8° | 180.0° |
| C6 | C1 | C7 | C11 | 120.9° | 120.0° |
| C6 | C1 | C2 | C3 | 58.0° | 60.0° |
| C1 | C6 | C5 | C4 | 59.3° | 60.0° |
| C1 | C6 | C5 | H6 | 120.0° | 120.0° |
| C1 | C6 | C5 | H6A | 120.0° | 120.0° |
| C1 | C6 | C5 | C9 | 60.4° | 60.0° |
| C6 | C1 | C7 | C10 | 59.6° | 60.0° |
| C6 | C1 | C11 | N12 | 62.7° | 60.0° |
| C6 | C1 | C11 | O13 | 117.6° | 120.0° |
| C6 | C1 | C2 | H2 | 62.0° | 60.0° |
| C6 | C1 | C2 | H2A | 178.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C1 | C6 | H6 | H6A | 119.6° | 120.0° |
| C6 | C1 | C7 | H7 | 179.6° | 180.0° |
| C6 | C1 | C7 | H7A | 60.4° | 60.0° |
| C7 | C1 | C2 | C3 | 59.3° | 60.0° |
| C7 | C1 | C6 | C5 | 59.5° | 60.0° |
| C1 | C7 | C10 | H7 | 120.0° | 120.0° |
| C1 | C7 | C10 | H7A | 120.0° | 119.9° |
| C1 | C7 | C10 | C8 | 59.5° | 60.1° |
| C1 | C7 | C10 | C9 | 60.0° | 60.0° |
| C7 | C1 | C11 | N12 | 178.0° | 60.0° |
| C7 | C1 | C11 | O13 | 1.7° | 120.0° |
| C7 | C1 | C2 | H2 | 179.3° | 180.0° |
| C7 | C1 | C2 | H2A | 60.7° | 60.0° |
| C7 | C1 | C6 | H6 | 60.5° | 60.1° |
| C7 | C1 | C6 | H6A | 179.5° | 180.0° |
| C1 | C7 | H7 | H7A | 119.5° | 119.9° |
| C1 | C7 | C10 | H10 | 179.7° | 179.9° |
| C11 | C1 | C2 | C3 | 179.9° | 180.0° |
| C11 | C1 | C6 | C5 | 179.7° | 180.0° |
| C11 | C1 | C7 | C10 | 179.5° | 180.0° |
| C1 | C11 | N12 | O13 | 179.6° | 180.0° |
| C1 | C11 | N12 | C14 | 178.9° | 180.0° |
| C11 | C1 | C2 | H2 | 59.9° | 60.0° |
| C11 | C1 | C2 | H2A | 60.1° | 60.0° |
| C11 | C1 | C6 | H6 | 60.3° | 59.9° |
| C11 | C1 | C6 | H6A | 59.7° | 60.0° |
| C11 | C1 | C7 | H7 | 59.5° | 59.9° |
| C11 | C1 | C7 | H7A | 60.5° | 60.1° |
| C1 | C11 | N12 | HN12 | 1.1° | 0.0° |
| C2 | C3 | C4 | C8 | 119.9° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C8 | H3 | 120.0° | 119.9° |
| C2 | C3 | C4 | C5 | 59.9° | 60.0° |
| C2 | C3 | C8 | C10 | 59.8° | 60.0° |
| C3 | C2 | H2 | H2A | 119.6° | 120.0° |
| C2 | C3 | C4 | H4 | 60.1° | 60.0° |
| C2 | C3 | C4 | H4A | 180.0° | 180.0° |
| C2 | C3 | C8 | H8 | 179.8° | 180.0° |
| C2 | C3 | C8 | H8A | 60.2° | 60.0° |
| C4 | C3 | C8 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 60.0° | 60.0° |
| C3 | C4 | C5 | C9 | 60.1° | 60.0° |
| C4 | C3 | C8 | C10 | 60.1° | 60.0° |
| C4 | C3 | C2 | H2 | 60.8° | 60.0° |
| C4 | C3 | C2 | H2A | 179.2° | 180.0° |
| C3 | C4 | H4 | H4A | 119.9° | 120.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | H8 | 59.9° | 60.0° |
| C4 | C3 | C8 | H8A | 179.9° | 180.0° |
| C8 | C3 | C4 | C5 | 60.0° | 60.0° |
| C3 | C8 | C10 | C7 | 59.2° | 60.1° |
| C3 | C8 | C10 | H8 | 120.0° | 120.0° |
| C3 | C8 | C10 | H8A | 120.0° | 120.0° |
| C3 | C8 | C10 | C9 | 60.6° | 60.0° |
| C8 | C3 | C2 | H2 | 179.3° | 179.9° |
| C8 | C3 | C2 | H2A | 59.3° | 60.0° |
| C8 | C3 | C4 | H4 | 180.0° | 180.0° |
| C8 | C3 | C4 | H4A | 60.1° | 60.0° |
| C3 | C8 | H8 | H8A | 120.1° | 120.0° |
| C3 | C8 | C10 | H10 | 179.1° | 180.0° |
| C4 | C5 | C6 | C9 | 119.6° | 120.0° |
| C4 | C5 | C6 | H5 | 120.3° | 120.0° |
| C4 | C5 | C9 | H5 | 120.3° | 120.0° |
| C4 | C5 | C9 | C10 | 60.6° | 60.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | H4 | H4A | 119.9° | 120.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C4 | C5 | C6 | H6A | 60.7° | 60.0° |
| C4 | C5 | C9 | H9 | 179.4° | 180.0° |
| C4 | C5 | C9 | H9A | 59.4° | 60.0° |
| C6 | C5 | C9 | H5 | 119.8° | 120.0° |
| C6 | C5 | C9 | C10 | 59.3° | 60.0° |
| C6 | C5 | C4 | H4 | 60.0° | 60.0° |
| C6 | C5 | C4 | H4A | 180.0° | 180.0° |
| C5 | C6 | H6 | H6A | 119.6° | 120.0° |
| C6 | C5 | C9 | H9 | 60.7° | 60.0° |
| C6 | C5 | C9 | H9A | 179.3° | 180.0° |
| C5 | C9 | C10 | C7 | 58.9° | 60.0° |
| C5 | C9 | C10 | C8 | 61.0° | 60.0° |
| C5 | C9 | C10 | H9 | 120.0° | 120.0° |
| C5 | C9 | C10 | H9A | 120.0° | 120.0° |
| C9 | C5 | C4 | H4 | 179.9° | 180.0° |
| C9 | C5 | C4 | H4A | 59.9° | 60.0° |
| C9 | C5 | C6 | H6 | 59.6° | 60.0° |
| C9 | C5 | C6 | H6A | 179.6° | 180.0° |
| C5 | C9 | H9 | H9A | 120.0° | 120.0° |
| C5 | C9 | C10 | H10 | 178.8° | 180.0° |
| C7 | C10 | C8 | C9 | 119.8° | 120.0° |
| C7 | C10 | C8 | H10 | 119.9° | 119.9° |
| C7 | C10 | C9 | H10 | 119.9° | 119.9° |
| C10 | C7 | H7 | H7A | 119.4° | 120.0° |
| C7 | C10 | C8 | H8 | 179.2° | 179.9° |
| C7 | C10 | C8 | H8A | 60.8° | 60.0° |
| C7 | C10 | C9 | H9 | 61.0° | 60.0° |
| C7 | C10 | C9 | H9A | 178.9° | 179.9° |
| C8 | C10 | C9 | H10 | 120.2° | 120.0° |
| C10 | C8 | C3 | H3 | 179.8° | 180.0° |
| C8 | C10 | C7 | H7 | 60.4° | 60.0° |
| C8 | C10 | C7 | H7A | 179.5° | 180.0° |
| C10 | C8 | H8 | H8A | 120.1° | 120.0° |
| C8 | C10 | C9 | H9 | 179.0° | 180.0° |
| C8 | C10 | C9 | H9A | 59.0° | 60.0° |
| C10 | C9 | C5 | H5 | 179.1° | 180.0° |
| C9 | C10 | C7 | H7 | 180.0° | 180.0° |
| C9 | C10 | C7 | H7A | 60.0° | 59.9° |
| C9 | C10 | C8 | H8 | 59.4° | 60.0° |
| C9 | C10 | C8 | H8A | 179.4° | 180.0° |
| C10 | C9 | H9 | H9A | 120.0° | 120.0° |
| C11 | N12 | C14 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C14 | C15 | 163.5° | 180.0° |
| C11 | N12 | C14 | H14 | 76.5° | 60.0° |
| C11 | N12 | C14 | H14A | 43.5° | 60.0° |
| O13 | C11 | N12 | C14 | 0.8° | 0.0° |
| O13 | C11 | N12 | HN12 | 179.3° | 180.0° |
| N12 | C14 | C15 | H14 | 120.0° | 120.0° |
| N12 | C14 | C15 | H14A | 120.0° | 120.0° |
| N12 | C14 | C15 | C16 | 177.9° | 180.0° |
| N12 | C14 | H14 | H14A | 118.8° | 120.0° |
| N12 | C14 | C15 | H15 | 57.9° | 60.0° |
| N12 | C14 | C15 | H15A | 62.1° | 60.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 119.9° |
| C14 | C15 | C16 | C17 | 175.5° | 180.0° |
| C15 | C14 | N12 | HN12 | 16.5° | 0.0° |
| C15 | C14 | H14 | H14A | 118.8° | 120.0° |
| C14 | C15 | H15 | H15A | 118.8° | 120.0° |
| C14 | C15 | C16 | H16 | 55.5° | 60.0° |
| C14 | C15 | C16 | H16A | 64.5° | 60.1° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 62.1° | 60.0° |
| C16 | C15 | C14 | H14A | 57.9° | 60.0° |
| C16 | C15 | H15 | H15A | 118.9° | 120.0° |
| C15 | C16 | H16 | H16A | 119.2° | 120.0° |
| C15 | C16 | C17 | H17 | 60.0° | 60.0° |
| C15 | C16 | C17 | H17A | 60.0° | 60.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 177.5° | 180.0° |
| C17 | C16 | C15 | H15 | 64.5° | 60.0° |
| C17 | C16 | C15 | H15A | 55.5° | 60.1° |
| C17 | C16 | H16 | H16A | 119.2° | 120.0° |
| C16 | C17 | H17 | H17A | 118.8° | 120.0° |
| C16 | C17 | C18 | H18 | 62.5° | 60.0° |
| C16 | C17 | C18 | H18A | 57.5° | 60.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 175.6° | 180.0° |
| C18 | C17 | C16 | H16 | 60.0° | 60.0° |
| C18 | C17 | C16 | H16A | 60.0° | 60.0° |
| C18 | C17 | H17 | H17A | 118.8° | 120.0° |
| C17 | C18 | H18 | H18A | 119.1° | 120.0° |
| C17 | C18 | C19 | H19 | 64.4° | 60.0° |
| C17 | C18 | C19 | H19A | 55.6° | 60.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | C20 | C21 | 174.3° | 180.0° |
| C19 | C18 | C17 | H17 | 57.5° | 60.0° |
| C19 | C18 | C17 | H17A | 62.5° | 60.0° |
| C19 | C18 | H18 | H18A | 119.1° | 120.0° |
| C18 | C19 | H19 | H19A | 118.8° | 120.0° |
| C18 | C19 | C20 | H20 | 65.7° | 60.0° |
| C18 | C19 | C20 | H20A | 54.3° | 60.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | C21 | N22 | 172.4° | 180.0° |
| C20 | C19 | C18 | H18 | 55.6° | 60.0° |
| C20 | C19 | C18 | H18A | 64.4° | 60.0° |
| C20 | C19 | H19 | H19A | 118.8° | 120.0° |
| C19 | C20 | H20 | H20A | 119.0° | 120.0° |
| C19 | C20 | C21 | H21 | 67.6° | 60.0° |
| C19 | C20 | C21 | H21A | 52.4° | 60.0° |
| C20 | C21 | N22 | H21 | 120.0° | 120.0° |
| C20 | C21 | N22 | H21A | 120.0° | 120.1° |
| C20 | C21 | N22 | C23 | 178.7° | 180.0° |
| C21 | C20 | C19 | H19 | 54.3° | 60.0° |
| C21 | C20 | C19 | H19A | 65.6° | 60.0° |
| C21 | C20 | H20 | H20A | 119.1° | 120.0° |
| C20 | C21 | H21 | H21A | 118.4° | 120.0° |
| C20 | C21 | N22 | HN22 | 1.3° | 0.0° |
| C21 | N22 | C23 | HN22 | 180.0° | 180.0° |
| C21 | N22 | C23 | O24 | 0.2° | 0.0° |
| C21 | N22 | C23 | C25 | 179.4° | 180.0° |
| N22 | C21 | C20 | H20 | 52.4° | 60.0° |
| N22 | C21 | C20 | H20A | 67.6° | 60.0° |
| N22 | C21 | H21 | H21A | 118.4° | 120.0° |
| N22 | C23 | O24 | C25 | 179.7° | 179.9° |
| N22 | C23 | C25 | C26 | 159.3° | 180.0° |
| C23 | N22 | C21 | H21 | 58.7° | 60.0° |
| C23 | N22 | C21 | H21A | 61.3° | 60.0° |
| N22 | C23 | C25 | H25 | 80.7° | 60.0° |
| N22 | C23 | C25 | H25A | 39.3° | 60.0° |
| O24 | C23 | C25 | C26 | 21.0° | 0.1° |
| O24 | C23 | N22 | HN22 | 179.7° | 180.0° |
| O24 | C23 | C25 | H25 | 99.0° | 120.1° |
| O24 | C23 | C25 | H25A | 141.0° | 120.0° |
| C23 | C25 | C26 | H25 | 120.0° | 120.0° |
| C23 | C25 | C26 | H25A | 120.0° | 120.0° |
| C23 | C25 | C26 | C27 | 174.8° | 180.0° |
| C25 | C23 | N22 | HN22 | 0.6° | 0.0° |
| C23 | C25 | H25 | H25A | 119.0° | 120.0° |
| C23 | C25 | C26 | H26 | 54.7° | 60.0° |
| C23 | C25 | C26 | H26A | 65.3° | 60.0° |
| C25 | C26 | C27 | H26 | 120.0° | 120.0° |
| C25 | C26 | C27 | H26A | 120.0° | 120.0° |
| C25 | C26 | C27 | C28 | 171.2° | 180.0° |
| C26 | C25 | H25 | H25A | 119.0° | 120.0° |
| C25 | C26 | H26 | H26A | 119.0° | 119.9° |
| C25 | C26 | C27 | H27 | 51.3° | 60.0° |
| C25 | C26 | C27 | H27A | 68.7° | 60.0° |
| C26 | C27 | C28 | H27 | 120.0° | 120.0° |
| C26 | C27 | C28 | H27A | 120.0° | 120.0° |
| C26 | C27 | C28 | O29 | 20.2° | 0.0° |
| C26 | C27 | C28 | N30 | 160.0° | 180.0° |
| C27 | C26 | C25 | H25 | 65.3° | 60.0° |
| C27 | C26 | C25 | H25A | 54.8° | 60.0° |
| C27 | C26 | H26 | H26A | 119.0° | 120.0° |
| C26 | C27 | H27 | H27A | 119.1° | 120.0° |
| C27 | C28 | O29 | N30 | 179.8° | 179.9° |
| C27 | C28 | N30 | C31 | 179.8° | 180.0° |
| C28 | C27 | C26 | H26 | 68.7° | 60.1° |
| C28 | C27 | C26 | H26A | 51.3° | 60.0° |
| C28 | C27 | H27 | H27A | 119.1° | 120.0° |
| C27 | C28 | N30 | HN30 | 0.2° | 0.1° |
| O29 | C28 | N30 | C31 | 0.1° | 0.1° |
| O29 | C28 | C27 | H27 | 140.2° | 120.0° |
| O29 | C28 | C27 | H27A | 99.8° | 120.0° |
| O29 | C28 | N30 | HN30 | 180.0° | 180.0° |
| C28 | N30 | C31 | HN30 | 180.0° | 179.9° |
| C28 | N30 | C31 | C32 | 178.3° | 180.0° |
| N30 | C28 | C27 | H27 | 40.0° | 60.1° |
| N30 | C28 | C27 | H27A | 80.0° | 60.0° |
| C28 | N30 | C31 | H31 | 58.3° | 60.1° |
| C28 | N30 | C31 | H31A | 61.7° | 60.0° |
| N30 | C31 | C32 | H31 | 120.0° | 120.0° |
| N30 | C31 | C32 | H31A | 120.0° | 120.0° |
| N30 | C31 | C32 | C33 | 170.8° | 180.0° |
| N30 | C31 | H31 | H31A | 118.5° | 120.0° |
| N30 | C31 | C32 | H32 | 69.2° | 60.0° |
| N30 | C31 | C32 | H32A | 50.9° | 60.0° |
| C31 | C32 | C33 | H32 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32A | 120.0° | 120.0° |
| C31 | C32 | C33 | O34 | 170.4° | 180.0° |
| C32 | C31 | N30 | HN30 | 1.7° | 0.0° |
| C32 | C31 | H31 | H31A | 118.5° | 120.0° |
| C31 | C32 | H32 | H32A | 119.1° | 120.0° |
| C31 | C32 | C33 | H33 | 69.6° | 59.9° |
| C31 | C32 | C33 | H33A | 50.4° | 60.0° |
| C32 | C33 | O34 | H33 | 120.0° | 120.0° |
| C32 | C33 | O34 | H33A | 120.0° | 120.0° |
| C32 | C33 | O34 | C35 | 178.9° | 180.0° |
| C33 | C32 | C31 | H31 | 50.9° | 60.0° |
| C33 | C32 | C31 | H31A | 69.2° | 60.0° |
| C33 | C32 | H32 | H32A | 119.1° | 120.0° |
| C32 | C33 | H33 | H33A | 119.5° | 119.9° |
| C33 | O34 | C35 | C36 | 178.9° | 180.0° |
| O34 | C33 | C32 | H32 | 50.4° | 60.0° |
| O34 | C33 | C32 | H32A | 69.6° | 60.0° |
| O34 | C33 | H33 | H33A | 119.5° | 120.0° |
| C33 | O34 | C35 | H35 | 58.9° | 60.0° |
| C33 | O34 | C35 | H35A | 61.1° | 60.0° |
| O34 | C35 | C36 | H35 | 120.0° | 120.0° |
| O34 | C35 | C36 | H35A | 120.0° | 120.0° |
| O34 | C35 | C36 | O37 | 168.5° | 65.0° |
| C35 | O34 | C33 | H33 | 61.1° | 60.0° |
| C35 | O34 | C33 | H33A | 58.9° | 60.0° |
| O34 | C35 | H35 | H35A | 119.5° | 120.0° |
| O34 | C35 | C36 | H36 | 71.5° | 175.0° |
| O34 | C35 | C36 | H36A | 48.6° | 55.0° |
| C35 | C36 | O37 | H36 | 120.0° | 120.0° |
| C35 | C36 | O37 | H36A | 120.0° | 120.0° |
| C35 | C36 | O37 | C38 | 175.0° | 180.0° |
| C36 | C35 | H35 | H35A | 119.5° | 120.0° |
| C35 | C36 | H36 | H36A | 119.7° | 120.0° |
| C36 | O37 | C38 | C39 | 177.3° | 180.0° |
| O37 | C36 | C35 | H35 | 48.6° | 55.0° |
| O37 | C36 | C35 | H35A | 71.4° | 175.0° |
| O37 | C36 | H36 | H36A | 119.7° | 120.0° |
| C36 | O37 | C38 | H38 | 62.7° | 60.0° |
| C36 | O37 | C38 | H38A | 57.3° | 60.0° |
| O37 | C38 | C39 | H38 | 120.0° | 120.0° |
| O37 | C38 | C39 | H38A | 120.0° | 120.0° |
| O37 | C38 | C39 | O40 | 171.7° | 65.0° |
| C38 | O37 | C36 | H36 | 55.1° | 60.0° |
| C38 | O37 | C36 | H36A | 65.0° | 60.0° |
| O37 | C38 | H38 | H38A | 119.6° | 120.0° |
| O37 | C38 | C39 | H39 | 68.3° | 175.0° |
| O37 | C38 | C39 | H39A | 51.7° | 55.0° |
| C38 | C39 | O40 | H39 | 120.0° | 120.0° |
| C38 | C39 | O40 | H39A | 120.0° | 120.0° |
| C38 | C39 | O40 | C41 | 178.5° | 180.0° |
| C39 | C38 | H38 | H38A | 119.7° | 120.0° |
| C38 | C39 | H39 | H39A | 119.6° | 120.0° |
| C39 | O40 | C41 | C42 | 179.0° | 180.0° |
| O40 | C39 | C38 | H38 | 51.7° | 55.0° |
| O40 | C39 | C38 | H38A | 68.3° | 175.0° |
| O40 | C39 | H39 | H39A | 119.5° | 120.0° |
| C39 | O40 | C41 | H41 | 59.0° | 60.0° |
| C39 | O40 | C41 | H41A | 61.0° | 60.0° |
| O40 | C41 | C42 | H41 | 120.0° | 120.0° |
| O40 | C41 | C42 | H41A | 120.0° | 120.0° |
| O40 | C41 | C42 | C43 | 172.0° | 180.0° |
| C41 | O40 | C39 | H39 | 61.5° | 60.0° |
| C41 | O40 | C39 | H39A | 58.5° | 60.0° |
| O40 | C41 | H41 | H41A | 119.6° | 120.0° |
| O40 | C41 | C42 | H42 | 68.0° | 60.0° |
| O40 | C41 | C42 | H42A | 52.0° | 60.0° |
| C41 | C42 | C43 | H42 | 120.0° | 120.0° |
| C41 | C42 | C43 | H42A | 120.0° | 120.0° |
| C41 | C42 | C43 | N44 | 170.7° | 180.0° |
| C42 | C41 | H41 | H41A | 119.5° | 120.0° |
| C41 | C42 | H42 | H42A | 119.3° | 120.0° |
| C41 | C42 | C43 | H43 | 69.2° | 60.0° |
| C41 | C42 | C43 | H43A | 50.7° | 60.0° |
| C42 | C43 | N44 | H43 | 120.0° | 120.1° |
| C42 | C43 | N44 | H43A | 120.0° | 120.0° |
| C42 | C43 | N44 | C45 | 170.3° | 180.0° |
| C43 | C42 | C41 | H41 | 52.0° | 60.0° |
| C43 | C42 | C41 | H41A | 68.0° | 60.0° |
| C43 | C42 | H42 | H42A | 119.3° | 120.0° |
| C42 | C43 | H43 | H43A | 118.6° | 120.0° |
| C42 | C43 | N44 | HN44 | 9.7° | 0.1° |
| C43 | N44 | C45 | HN44 | 180.0° | 179.9° |
| C43 | N44 | C45 | O46 | 0.4° | 0.1° |
| C43 | N44 | C45 | C47 | 179.6° | 180.0° |
| N44 | C43 | C42 | H42 | 50.7° | 60.0° |
| N44 | C43 | C42 | H42A | 69.3° | 60.1° |
| N44 | C43 | H43 | H43A | 118.7° | 120.0° |
| N44 | C45 | O46 | C47 | 179.9° | 179.9° |
| N44 | C45 | C47 | C48 | 178.1° | 179.9° |
| C45 | N44 | C43 | H43 | 50.3° | 59.9° |
| C45 | N44 | C43 | H43A | 69.7° | 60.1° |
| N44 | C45 | C47 | H47 | 61.9° | 59.9° |
| N44 | C45 | C47 | H47A | 58.1° | 60.0° |
| O46 | C45 | C47 | C48 | 2.0° | 0.0° |
| O46 | C45 | N44 | HN44 | 179.7° | 180.0° |
| O46 | C45 | C47 | H47 | 118.0° | 120.0° |
| O46 | C45 | C47 | H47A | 122.0° | 120.1° |
| C45 | C47 | C48 | H47 | 120.0° | 120.0° |
| C45 | C47 | C48 | H47A | 120.0° | 120.1° |
| C45 | C47 | C48 | C49 | 174.4° | 180.0° |
| C47 | C45 | N44 | HN44 | 0.4° | 0.1° |
| C45 | C47 | H47 | H47A | 119.1° | 120.0° |
| C45 | C47 | C48 | H48 | 65.6° | 60.0° |
| C45 | C47 | C48 | H48A | 54.4° | 60.0° |
| C47 | C48 | C49 | H48 | 120.0° | 120.0° |
| C47 | C48 | C49 | H48A | 120.0° | 120.0° |
| C47 | C48 | C49 | C50 | 176.4° | 180.0° |
| C48 | C47 | H47 | H47A | 119.1° | 120.0° |
| C47 | C48 | H48 | H48A | 119.1° | 120.0° |
| C47 | C48 | C49 | H49 | 63.6° | 60.0° |
| C47 | C48 | C49 | H49A | 56.4° | 60.0° |
| C48 | C49 | C50 | H49 | 120.0° | 120.0° |
| C48 | C49 | C50 | H49A | 120.0° | 120.0° |
| C48 | C49 | C50 | C51 | 179.3° | 179.9° |
| C49 | C48 | C47 | H47 | 54.4° | 60.0° |
| C49 | C48 | C47 | H47A | 65.7° | 59.9° |
| C49 | C48 | H48 | H48A | 119.2° | 120.0° |
| C48 | C49 | H49 | H49A | 119.4° | 120.0° |
| C48 | C49 | C50 | H50 | 59.3° | 60.0° |
| C48 | C49 | C50 | H50A | 60.8° | 60.0° |
| C49 | C50 | C51 | H50 | 120.0° | 120.0° |
| C49 | C50 | C51 | H50A | 120.0° | 120.0° |
| C49 | C50 | C51 | S52 | 72.5° | 66.4° |
| C49 | C50 | C51 | C59 | 168.3° | 179.8° |
| C50 | C49 | C48 | H48 | 56.4° | 60.0° |
| C50 | C49 | C48 | H48A | 63.6° | 60.0° |
| C50 | C49 | H49 | H49A | 119.4° | 119.9° |
| C49 | C50 | H50 | H50A | 119.0° | 120.0° |
| C49 | C50 | C51 | H51 | 49.6° | 56.8° |
| C50 | C51 | S52 | C59 | 124.8° | 118.4° |
| C50 | C51 | S52 | H51 | 116.3° | 123.2° |
| C50 | C51 | C59 | H51 | 116.1° | 123.3° |
| C50 | C51 | S52 | C53 | 124.8° | 153.0° |
| C50 | C51 | C59 | C54 | 121.9° | 143.0° |
| C50 | C51 | C59 | N56 | 5.8° | 28.1° |
| C51 | C50 | C49 | H49 | 60.7° | 60.0° |
| C51 | C50 | C49 | H49A | 59.3° | 60.0° |
| C51 | C50 | H50 | H50A | 118.9° | 119.9° |
| C50 | C51 | C59 | H59 | 115.4° | 93.6° |
| S52 | C51 | C59 | H51 | 122.3° | 118.4° |
| C51 | S52 | C53 | C54 | 0.4° | 34.7° |
| S52 | C51 | C59 | C54 | 0.4° | 24.6° |
| S52 | C51 | C59 | N56 | 115.7° | 90.3° |
| S52 | C51 | C50 | H50 | 167.4° | 173.6° |
| S52 | C51 | C50 | H50A | 47.5° | 53.6° |
| C51 | S52 | C53 | H53 | 119.6° | 153.0° |
| C51 | S52 | C53 | H53A | 120.4° | 83.6° |
| S52 | C51 | C59 | H59 | 123.1° | 148.1° |
| C59 | C51 | S52 | C53 | 0.0° | 34.7° |
| C51 | C59 | C54 | C53 | 0.7° | 0.0° |
| C51 | C59 | C54 | N58 | 121.2° | 118.0° |
| C51 | C59 | C54 | N56 | 123.7° | 118.0° |
| C51 | C59 | C54 | H59 | 114.9° | 123.5° |
| C51 | C59 | N56 | C57 | 120.1° | 120.2° |
| C51 | C59 | N56 | H59 | 114.9° | 121.5° |
| C59 | C51 | C50 | H50 | 48.2° | 60.2° |
| C59 | C51 | C50 | H50A | 71.7° | 59.8° |
| C51 | C59 | C54 | H54 | 116.0° | 123.6° |
| C51 | C59 | N56 | HN56 | 59.9° | 59.9° |
| S52 | C53 | C54 | H53 | 120.0° | 118.3° |
| S52 | C53 | C54 | H53A | 120.0° | 118.3° |
| S52 | C53 | C54 | N58 | 115.9° | 90.3° |
| S52 | C53 | C54 | C59 | 0.7° | 24.6° |
| C53 | S52 | C51 | H51 | 118.9° | 83.8° |
| S52 | C53 | H53 | H53A | 121.4° | 123.3° |
| S52 | C53 | C54 | H54 | 121.1° | 148.4° |
| C53 | C54 | N58 | C59 | 121.6° | 120.2° |
| C53 | C54 | N58 | H54 | 116.7° | 121.3° |
| C53 | C54 | C59 | H54 | 116.8° | 123.6° |
| C53 | C54 | C59 | N56 | 123.0° | 118.0° |
| C53 | C54 | N58 | C57 | 124.0° | 120.2° |
| C54 | C53 | H53 | H53A | 121.4° | 123.4° |
| C53 | C54 | N58 | HN58 | 56.0° | 59.8° |
| C53 | C54 | C59 | H59 | 115.6° | 123.5° |
| N58 | C54 | C59 | H54 | 122.8° | 118.4° |
| C54 | N58 | C57 | N56 | 1.1° | 0.0° |
| N58 | C54 | C59 | N56 | 2.6° | 0.0° |
| C54 | N58 | C57 | HN58 | 180.0° | 179.9° |
| C54 | N58 | C57 | O59 | 178.8° | 180.0° |
| N58 | C54 | C53 | H53 | 4.1° | 28.0° |
| N58 | C54 | C53 | H53A | 124.1° | 151.4° |
| N58 | C54 | C59 | H59 | 123.9° | 118.5° |
| C54 | C59 | N56 | C57 | 2.2° | 0.0° |
| C54 | C59 | N56 | H59 | 122.8° | 118.3° |
| C59 | C54 | N58 | C57 | 2.4° | 0.0° |
| C54 | C59 | C51 | H51 | 121.9° | 93.8° |
| C59 | C54 | C53 | H53 | 119.3° | 143.0° |
| C59 | C54 | C53 | H53A | 120.7° | 93.7° |
| C54 | C59 | N56 | HN56 | 177.8° | 180.0° |
| C59 | C54 | N58 | HN58 | 177.6° | 180.0° |
| C57 | N56 | C59 | HN56 | 180.0° | 179.9° |
| N56 | C57 | N58 | O59 | 180.0° | 180.0° |
| N56 | C57 | N58 | HN58 | 178.9° | 179.9° |
| C57 | N56 | C59 | H59 | 125.0° | 118.3° |
| C59 | N56 | C57 | N58 | 0.8° | 0.0° |
| C59 | N56 | C57 | O59 | 179.2° | 180.0° |
| N56 | C59 | C51 | H51 | 121.9° | 151.4° |
| N56 | C59 | C54 | H54 | 120.2° | 118.4° |
| C57 | N58 | C54 | H54 | 119.2° | 118.6° |
| N58 | C57 | N56 | HN56 | 179.2° | 179.9° |
| O59 | C57 | N56 | HN56 | 0.7° | 0.0° |
| O59 | C57 | N58 | HN58 | 1.2° | 0.1° |
| H2 | C2 | C3 | H3 | 59.2° | 60.0° |
| H2A | C2 | C3 | H3 | 60.8° | 60.0° |
| H3 | C3 | C4 | H4 | 60.0° | 60.0° |
| H3 | C3 | C4 | H4A | 60.0° | 60.0° |
| H3 | C3 | C8 | H8 | 60.2° | 60.0° |
| H3 | C3 | C8 | H8A | 59.8° | 59.9° |
| H4 | C4 | C5 | H5 | 59.8° | 60.0° |
| H4A | C4 | C5 | H5 | 60.1° | 60.0° |
| H5 | C5 | C6 | H6 | 60.5° | 60.0° |
| H5 | C5 | C6 | H6A | 59.5° | 60.0° |
| H5 | C5 | C9 | H9 | 59.1° | 60.0° |
| H5 | C5 | C9 | H9A | 60.9° | 60.0° |
| H7 | C7 | C10 | H10 | 59.7° | 60.0° |
| H7A | C7 | C10 | H10 | 60.3° | 60.0° |
| H8 | C8 | C10 | H10 | 60.9° | 60.0° |
| H8A | C8 | C10 | H10 | 59.1° | 60.0° |
| H9 | C9 | C10 | H10 | 58.9° | 60.0° |
| H9A | C9 | C10 | H10 | 61.2° | 60.0° |
| HN12 | N12 | C14 | H14 | 103.5° | 120.0° |
| HN12 | N12 | C14 | H14A | 136.5° | 120.0° |
| H14 | C14 | C15 | H15 | 177.9° | 180.0° |
| H14 | C14 | C15 | H15A | 57.9° | 60.0° |
| H14A | C14 | C15 | H15 | 62.2° | 60.0° |
| H14A | C14 | C15 | H15A | 177.9° | 180.0° |
| H15 | C15 | C16 | H16 | 175.5° | 180.0° |
| H15 | C15 | C16 | H16A | 55.5° | 60.0° |
| H15A | C15 | C16 | H16 | 64.5° | 60.0° |
| H15A | C15 | C16 | H16A | 175.5° | 180.0° |
| H16 | C16 | C17 | H17 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17A | 60.0° | 60.0° |
| H16A | C16 | C17 | H17 | 60.0° | 60.0° |
| H16A | C16 | C17 | H17A | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 177.4° | 180.0° |
| H17 | C17 | C18 | H18A | 62.5° | 60.0° |
| H17A | C17 | C18 | H18 | 57.5° | 60.0° |
| H17A | C17 | C18 | H18A | 177.5° | 180.0° |
| H18 | C18 | C19 | H19 | 175.6° | 180.0° |
| H18 | C18 | C19 | H19A | 64.4° | 60.0° |
| H18A | C18 | C19 | H19 | 55.6° | 60.0° |
| H18A | C18 | C19 | H19A | 175.6° | 179.9° |
| H19 | C19 | C20 | H20 | 174.4° | 180.0° |
| H19 | C19 | C20 | H20A | 65.7° | 60.0° |
| H19A | C19 | C20 | H20 | 54.4° | 60.0° |
| H19A | C19 | C20 | H20A | 174.3° | 180.0° |
| H20 | C20 | C21 | H21 | 172.4° | 180.0° |
| H20 | C20 | C21 | H21A | 67.6° | 60.0° |
| H20A | C20 | C21 | H21 | 52.4° | 60.0° |
| H20A | C20 | C21 | H21A | 172.4° | 180.0° |
| H21 | C21 | N22 | HN22 | 121.3° | 120.0° |
| H21A | C21 | N22 | HN22 | 118.7° | 120.0° |
| H25 | C25 | C26 | H26 | 174.7° | 180.0° |
| H25 | C25 | C26 | H26A | 54.7° | 60.0° |
| H25A | C25 | C26 | H26 | 65.3° | 60.0° |
| H25A | C25 | C26 | H26A | 174.7° | 180.0° |
| H26 | C26 | C27 | H27 | 171.3° | 180.0° |
| H26 | C26 | C27 | H27A | 51.3° | 60.0° |
| H26A | C26 | C27 | H27 | 68.7° | 60.0° |
| H26A | C26 | C27 | H27A | 171.3° | 180.0° |
| HN30 | N30 | C31 | H31 | 121.7° | 120.0° |
| HN30 | N30 | C31 | H31A | 118.3° | 120.0° |
| H31 | C31 | C32 | H32 | 170.8° | 180.0° |
| H31 | C31 | C32 | H32A | 69.1° | 60.0° |
| H31A | C31 | C32 | H32 | 50.8° | 60.0° |
| H31A | C31 | C32 | H32A | 170.8° | 180.0° |
| H32 | C32 | C33 | H33 | 170.4° | 179.9° |
| H32 | C32 | C33 | H33A | 69.6° | 60.0° |
| H32A | C32 | C33 | H33 | 50.4° | 60.1° |
| H32A | C32 | C33 | H33A | 170.4° | 180.0° |
| H35 | C35 | C36 | H36 | 168.6° | 65.0° |
| H35 | C35 | C36 | H36A | 71.4° | 174.9° |
| H35A | C35 | C36 | H36 | 48.6° | 55.0° |
| H35A | C35 | C36 | H36A | 168.6° | 65.0° |
| H38 | C38 | C39 | H39 | 171.7° | 65.0° |
| H38 | C38 | C39 | H39A | 68.3° | 175.0° |
| H38A | C38 | C39 | H39 | 51.7° | 55.0° |
| H38A | C38 | C39 | H39A | 171.7° | 65.0° |
| H41 | C41 | C42 | H42 | 172.0° | 180.0° |
| H41 | C41 | C42 | H42A | 68.0° | 60.0° |
| H41A | C41 | C42 | H42 | 52.0° | 60.0° |
| H41A | C41 | C42 | H42A | 172.0° | 180.0° |
| H42 | C42 | C43 | H43 | 170.7° | 180.0° |
| H42 | C42 | C43 | H43A | 69.3° | 60.0° |
| H42A | C42 | C43 | H43 | 50.7° | 60.0° |
| H42A | C42 | C43 | H43A | 170.7° | 180.0° |
| H43 | C43 | N44 | HN44 | 129.7° | 120.0° |
| H43A | C43 | N44 | HN44 | 110.3° | 120.0° |
| H47 | C47 | C48 | H48 | 174.4° | 180.0° |
| H47 | C47 | C48 | H48A | 65.6° | 60.0° |
| H47A | C47 | C48 | H48 | 54.3° | 60.1° |
| H47A | C47 | C48 | H48A | 174.3° | 179.9° |
| H48 | C48 | C49 | H49 | 176.4° | 180.0° |
| H48 | C48 | C49 | H49A | 63.6° | 60.0° |
| H48A | C48 | C49 | H49 | 56.4° | 60.0° |
| H48A | C48 | C49 | H49A | 176.4° | 180.0° |
| H49 | C49 | C50 | H50 | 179.3° | 180.0° |
| H49 | C49 | C50 | H50A | 59.2° | 60.0° |
| H49A | C49 | C50 | H50 | 60.7° | 60.0° |
| H49A | C49 | C50 | H50A | 179.3° | 180.0° |
| H50 | C50 | C51 | H51 | 70.4° | 63.2° |
| H50A | C50 | C51 | H51 | 169.7° | 176.8° |
| H51 | C51 | C59 | H59 | 0.7° | 29.7° |
| H53 | C53 | C54 | H54 | 118.8° | 93.3° |
| H53A | C53 | C54 | H54 | 1.2° | 30.1° |
| H54 | C54 | N58 | HN58 | 60.7° | 61.5° |
| H54 | C54 | C59 | H59 | 1.1° | 0.1° |
| HN56 | N56 | C59 | H59 | 55.0° | 61.7° |
