3IX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.31Å | 1.34Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C16 | C15 | doub | 1.31Å | 1.34Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C09 | doub | 1.31Å | 1.33Å | |
| C07 | C08 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | doub | 1.31Å | 1.34Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C20 | O21 | doub | 1.21Å | 1.17Å | |
| C20 | S22 | sing | 1.71Å | 1.82Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C23 | S22 | sing | 1.81Å | 1.83Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | N25 | sing | 1.47Å | 1.46Å | |
| N25 | C26 | sing | 1.35Å | 1.46Å | |
| C26 | O27 | doub | 1.21Å | 1.18Å | |
| C26 | C28 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | N30 | sing | 1.46Å | 1.46Å | |
| N30 | C31 | sing | 1.35Å | 1.46Å | |
| C31 | O32 | doub | 1.21Å | 1.18Å | |
| C31 | C33 | sing | 1.51Å | 1.52Å | |
| C33 | O69 | sing | 1.43Å | 1.37Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C36 | C34 | sing | 1.53Å | 1.53Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | O38 | sing | 1.43Å | 1.42Å | |
| O38 | P39 | sing | 1.61Å | 1.65Å | |
| O41 | P39 | doub | 1.48Å | 1.50Å | |
| P39 | O40 | sing | 1.61Å | 1.50Å | |
| P39 | O42 | sing | 1.61Å | 1.63Å | |
| O42 | P43 | sing | 1.61Å | 1.65Å | |
| P43 | O44 | doub | 1.48Å | 1.51Å | |
| P43 | O45 | sing | 1.61Å | 1.50Å | |
| P43 | O46 | sing | 1.61Å | 1.66Å | |
| C59 | N58 | doub | 1.32Å | 1.32Å | Aromatic |
| C59 | N60 | sing | 1.32Å | 1.31Å | Aromatic |
| N58 | C57 | sing | 1.33Å | 1.32Å | Aromatic |
| O46 | C47 | sing | 1.43Å | 1.41Å | |
| N60 | C61 | doub | 1.33Å | 1.33Å | Aromatic |
| C57 | N62 | sing | 1.38Å | 1.46Å | |
| C57 | C56 | doub | 1.41Å | 1.40Å | Aromatic |
| O52 | C48 | sing | 1.44Å | 1.62Å | |
| O52 | C51 | sing | 1.44Å | 1.26Å | |
| C61 | C56 | sing | 1.41Å | 1.37Å | Aromatic |
| C61 | N53 | sing | 1.37Å | 1.33Å | Aromatic |
| C56 | N55 | sing | 1.35Å | 1.34Å | Aromatic |
| C47 | C48 | sing | 1.53Å | 1.51Å | |
| C48 | C49 | sing | 1.54Å | 1.29Å | |
| C51 | N53 | sing | 1.46Å | 1.49Å | |
| C51 | C50 | sing | 1.54Å | 1.55Å | |
| N53 | C54 | sing | 1.36Å | 1.32Å | Aromatic |
| N55 | C54 | doub | 1.30Å | 1.32Å | Aromatic |
| C49 | C50 | sing | 1.55Å | 1.52Å | |
| C49 | O64 | sing | 1.43Å | 1.52Å | |
| C50 | O63 | sing | 1.43Å | 1.35Å | |
| O64 | P65 | sing | 1.61Å | 1.67Å | |
| O66 | P65 | doub | 1.48Å | 1.52Å | |
| P65 | O68 | sing | 1.61Å | 1.51Å | |
| P65 | O67 | sing | 1.61Å | 1.51Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.08Å | 1.08Å | |
| C16 | H32 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C35 | H50 | sing | 1.09Å | 1.10Å | |
| C35 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | H52 | sing | 1.09Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C37 | H55 | sing | 1.09Å | 1.10Å | |
| C37 | H56 | sing | 1.09Å | 1.10Å | |
| C47 | H57 | sing | 1.09Å | 1.10Å | |
| C47 | H58 | sing | 1.09Å | 1.10Å | |
| C48 | H59 | sing | 1.09Å | 1.10Å | |
| C49 | H60 | sing | 1.09Å | 1.10Å | |
| C50 | H61 | sing | 1.09Å | 1.10Å | |
| C51 | H62 | sing | 1.09Å | 1.10Å | |
| C54 | H63 | sing | 1.08Å | 1.08Å | |
| C59 | H64 | sing | 1.08Å | 1.08Å | |
| N25 | H65 | sing | 0.97Å | 1.00Å | |
| N30 | H66 | sing | 0.97Å | 1.00Å | |
| N62 | H67 | sing | 0.97Å | 1.00Å | |
| N62 | H68 | sing | 0.97Å | 1.00Å | |
| O40 | H69 | sing | 0.97Å | 0.95Å | |
| O45 | H70 | sing | 0.97Å | 0.95Å | |
| O63 | H71 | sing | 0.97Å | 0.95Å | |
| O67 | H72 | sing | 0.97Å | 0.95Å | |
| O68 | H73 | sing | 0.97Å | 0.95Å | |
| O69 | H74 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 113.4° | 120.0° |
| C13 | C12 | C11 | 125.1° | 120.0° |
| C13 | C12 | H24 | 117.5° | 120.0° |
| C12 | C13 | H26 | 123.3° | 120.0° |
| C13 | C14 | C15 | 108.0° | 109.4° |
| C14 | C13 | H26 | 123.3° | 120.0° |
| C13 | C14 | H28 | 109.9° | 109.5° |
| C13 | C14 | H29 | 109.8° | 109.4° |
| C12 | C11 | C10 | 107.6° | 109.4° |
| C12 | C11 | H22 | 110.0° | 109.5° |
| C12 | C11 | H23 | 110.0° | 109.5° |
| C11 | C12 | H24 | 117.5° | 120.0° |
| C17 | C16 | C15 | 113.8° | 120.0° |
| C16 | C17 | C18 | 112.3° | 109.5° |
| C17 | C16 | H32 | 123.1° | 120.0° |
| C16 | C17 | H34 | 108.8° | 109.5° |
| C16 | C17 | H35 | 108.8° | 109.4° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C16 | C15 | H30 | 119.6° | 120.0° |
| C15 | C16 | H32 | 123.1° | 120.0° |
| C17 | C18 | C19 | 108.8° | 109.5° |
| C18 | C17 | H34 | 108.8° | 109.5° |
| C18 | C17 | H35 | 108.7° | 109.5° |
| C17 | C18 | H36 | 109.7° | 109.5° |
| C17 | C18 | H37 | 109.6° | 109.5° |
| C15 | C14 | H28 | 109.8° | 109.5° |
| C15 | C14 | H29 | 109.8° | 109.5° |
| C14 | C15 | H30 | 119.6° | 120.0° |
| C11 | C10 | C09 | 113.3° | 120.0° |
| C11 | C10 | H20 | 123.4° | 120.0° |
| C10 | C11 | H22 | 110.0° | 109.4° |
| C10 | C11 | H23 | 109.9° | 109.5° |
| C10 | C09 | C08 | 113.0° | 120.0° |
| C10 | C09 | H18 | 123.5° | 119.9° |
| C09 | C10 | H20 | 123.3° | 120.0° |
| C08 | C07 | C06 | 108.5° | 120.0° |
| C07 | C08 | C09 | 109.3° | 109.5° |
| C08 | C07 | H14 | 125.7° | 120.0° |
| C07 | C08 | H16 | 109.5° | 109.5° |
| C07 | C08 | H17 | 109.6° | 109.5° |
| C07 | C06 | C05 | 115.7° | 120.0° |
| C07 | C06 | H12 | 122.1° | 120.0° |
| C06 | C07 | H14 | 125.8° | 120.0° |
| C09 | C08 | H16 | 109.5° | 109.5° |
| C09 | C08 | H17 | 109.5° | 109.5° |
| C08 | C09 | H18 | 123.5° | 120.0° |
| C18 | C19 | C20 | 109.4° | 109.5° |
| C19 | C18 | H36 | 109.6° | 109.4° |
| C19 | C18 | H37 | 109.6° | 109.5° |
| C18 | C19 | H38 | 109.5° | 109.5° |
| C18 | C19 | H39 | 109.5° | 109.5° |
| C06 | C05 | C04 | 108.5° | 109.5° |
| C06 | C05 | H10 | 109.7° | 109.5° |
| C06 | C05 | H11 | 109.7° | 109.4° |
| C05 | C06 | H12 | 122.2° | 120.0° |
| C05 | C04 | C03 | 112.8° | 109.5° |
| C05 | C04 | H8 | 108.7° | 109.5° |
| C05 | C04 | H9 | 108.6° | 109.4° |
| C04 | C05 | H10 | 109.7° | 109.5° |
| C04 | C05 | H11 | 109.7° | 109.5° |
| C19 | C20 | O21 | 118.8° | 120.0° |
| C19 | C20 | S22 | 121.6° | 120.0° |
| C20 | C19 | H38 | 109.5° | 109.4° |
| C20 | C19 | H39 | 109.5° | 109.5° |
| C04 | C03 | C02 | 109.7° | 109.5° |
| C04 | C03 | H6 | 109.4° | 109.5° |
| C04 | C03 | H7 | 109.4° | 109.5° |
| C03 | C04 | H8 | 108.6° | 109.5° |
| C03 | C04 | H9 | 108.7° | 109.5° |
| O21 | C20 | S22 | 119.6° | 120.0° |
| C20 | S22 | C23 | 111.4° | 100.0° |
| C03 | C02 | C01 | 107.5° | 109.5° |
| C03 | C02 | H4 | 110.0° | 109.5° |
| C03 | C02 | H5 | 110.0° | 109.5° |
| C02 | C03 | H6 | 109.4° | 109.5° |
| C02 | C03 | H7 | 109.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 110.0° | 109.5° |
| C01 | C02 | H5 | 110.0° | 109.5° |
| S22 | C23 | C24 | 101.9° | 109.4° |
| S22 | C23 | H40 | 111.3° | 109.5° |
| S22 | C23 | H41 | 111.3° | 109.5° |
| C23 | C24 | N25 | 104.3° | 109.4° |
| C24 | C23 | H40 | 111.3° | 109.5° |
| C24 | C23 | H41 | 111.3° | 109.5° |
| C23 | C24 | H42 | 110.8° | 109.5° |
| C23 | C24 | H43 | 110.8° | 109.5° |
| C24 | N25 | C26 | 120.1° | 120.0° |
| N25 | C24 | H42 | 110.7° | 109.5° |
| N25 | C24 | H43 | 110.8° | 109.4° |
| C24 | N25 | H65 | 120.0° | 120.0° |
| N25 | C26 | O27 | 120.9° | 120.0° |
| N25 | C26 | C28 | 120.9° | 120.0° |
| C26 | N25 | H65 | 120.0° | 120.0° |
| O27 | C26 | C28 | 118.3° | 120.0° |
| C26 | C28 | C29 | 107.5° | 109.5° |
| C26 | C28 | H44 | 110.0° | 109.5° |
| C26 | C28 | H45 | 110.0° | 109.4° |
| C28 | C29 | N30 | 111.3° | 109.5° |
| C29 | C28 | H44 | 110.0° | 109.5° |
| C29 | C28 | H45 | 110.0° | 109.5° |
| C28 | C29 | H46 | 109.0° | 109.5° |
| C28 | C29 | H47 | 109.0° | 109.4° |
| C29 | N30 | C31 | 115.6° | 120.0° |
| N30 | C29 | H46 | 109.0° | 109.5° |
| N30 | C29 | H47 | 109.0° | 109.5° |
| C29 | N30 | H66 | 122.2° | 120.0° |
| N30 | C31 | O32 | 120.9° | 120.0° |
| N30 | C31 | C33 | 118.1° | 120.1° |
| C31 | N30 | H66 | 122.2° | 119.9° |
| O32 | C31 | C33 | 120.9° | 120.0° |
| C31 | C33 | O69 | 107.5° | 109.5° |
| C31 | C33 | C34 | 113.5° | 109.5° |
| C31 | C33 | H48 | 109.4° | 109.4° |
| O69 | C33 | C34 | 105.6° | 109.5° |
| O69 | C33 | H48 | 111.5° | 109.5° |
| C33 | O69 | H74 | 109.5° | 114.1° |
| C33 | C34 | C36 | 109.3° | 109.5° |
| C33 | C34 | C35 | 114.6° | 109.4° |
| C33 | C34 | C37 | 106.7° | 109.5° |
| C34 | C33 | H48 | 109.2° | 109.5° |
| C36 | C34 | C35 | 108.1° | 109.5° |
| C36 | C34 | C37 | 106.4° | 109.5° |
| C34 | C36 | H52 | 109.5° | 109.5° |
| C34 | C36 | H53 | 109.5° | 109.5° |
| C34 | C36 | H54 | 109.5° | 109.5° |
| C35 | C34 | C37 | 111.5° | 109.5° |
| C34 | C35 | H49 | 109.5° | 109.5° |
| C34 | C35 | H50 | 109.4° | 109.4° |
| C34 | C35 | H51 | 109.4° | 109.5° |
| C34 | C37 | O38 | 103.2° | 109.5° |
| C34 | C37 | H55 | 111.0° | 109.5° |
| C34 | C37 | H56 | 111.0° | 109.5° |
| C37 | O38 | P39 | 118.3° | 123.0° |
| O38 | C37 | H55 | 111.0° | 109.5° |
| O38 | C37 | H56 | 111.0° | 109.4° |
| O38 | P39 | O41 | 109.3° | 109.5° |
| O38 | P39 | O40 | 110.7° | 109.5° |
| O38 | P39 | O42 | 110.2° | 109.5° |
| O41 | P39 | O40 | 108.8° | 109.5° |
| O41 | P39 | O42 | 109.8° | 109.5° |
| O40 | P39 | O42 | 108.1° | 109.5° |
| P39 | O40 | H69 | 109.5° | 114.0° |
| P39 | O42 | P43 | 117.4° | 134.0° |
| O42 | P43 | O44 | 109.3° | 109.5° |
| O42 | P43 | O45 | 108.1° | 109.4° |
| O42 | P43 | O46 | 109.6° | 109.5° |
| O44 | P43 | O45 | 109.5° | 109.5° |
| O44 | P43 | O46 | 110.0° | 109.5° |
| O45 | P43 | O46 | 110.4° | 109.5° |
| P43 | O45 | H70 | 109.5° | 114.0° |
| P43 | O46 | C47 | 118.1° | 123.0° |
| N58 | C59 | N60 | 121.8° | 122.5° |
| C59 | N58 | C57 | 120.3° | 121.2° |
| N58 | C59 | H64 | 119.1° | 118.8° |
| C59 | N60 | C61 | 120.5° | 120.7° |
| N60 | C59 | H64 | 119.1° | 118.8° |
| N58 | C57 | N62 | 121.0° | 120.7° |
| N58 | C57 | C56 | 119.8° | 118.5° |
| O46 | C47 | C48 | 106.1° | 109.5° |
| O46 | C47 | H57 | 110.3° | 109.5° |
| O46 | C47 | H58 | 110.3° | 109.5° |
| N60 | C61 | C56 | 120.1° | 119.1° |
| N60 | C61 | N53 | 132.9° | 134.9° |
| N62 | C57 | C56 | 119.2° | 120.8° |
| C57 | N62 | H67 | 109.5° | 120.0° |
| C57 | N62 | H68 | 109.5° | 120.0° |
| C57 | C56 | C61 | 117.5° | 118.2° |
| C57 | C56 | N55 | 135.2° | 134.7° |
| C48 | O52 | C51 | 105.8° | 105.3° |
| O52 | C48 | C47 | 108.5° | 110.4° |
| O52 | C48 | C49 | 106.9° | 104.8° |
| O52 | C48 | H59 | 108.5° | 110.5° |
| O52 | C51 | N53 | 106.9° | 110.3° |
| O52 | C51 | C50 | 104.8° | 104.8° |
| O52 | C51 | H62 | 114.2° | 110.5° |
| C56 | C61 | N53 | 107.0° | 106.0° |
| C61 | C56 | N55 | 107.3° | 107.1° |
| C61 | N53 | C51 | 126.0° | 126.3° |
| C61 | N53 | C54 | 108.3° | 107.4° |
| C56 | N55 | C54 | 107.9° | 109.5° |
| C47 | C48 | C49 | 109.7° | 110.4° |
| C48 | C47 | H57 | 110.3° | 109.5° |
| C48 | C47 | H58 | 110.3° | 109.5° |
| C47 | C48 | H59 | 109.8° | 110.4° |
| C48 | C49 | C50 | 105.2° | 104.1° |
| C48 | C49 | O64 | 109.3° | 110.5° |
| C49 | C48 | H59 | 113.3° | 110.4° |
| C48 | C49 | H60 | 113.1° | 110.5° |
| N53 | C51 | C50 | 110.9° | 110.4° |
| C51 | N53 | C54 | 125.7° | 126.3° |
| N53 | C51 | H62 | 110.4° | 110.3° |
| C51 | C50 | C49 | 106.0° | 104.0° |
| C51 | C50 | O63 | 109.6° | 110.5° |
| C51 | C50 | H61 | 109.6° | 110.6° |
| C50 | C51 | H62 | 109.5° | 110.4° |
| N53 | C54 | N55 | 109.5° | 110.0° |
| N53 | C54 | H63 | 125.3° | 125.0° |
| N55 | C54 | H63 | 125.2° | 125.1° |
| C50 | C49 | O64 | 110.3° | 110.5° |
| C49 | C50 | O63 | 108.8° | 110.6° |
| C50 | C49 | H60 | 109.4° | 110.5° |
| C49 | C50 | H61 | 110.0° | 110.5° |
| C49 | O64 | P65 | 119.9° | 123.0° |
| O64 | C49 | H60 | 109.5° | 110.6° |
| O63 | C50 | H61 | 112.6° | 110.5° |
| C50 | O63 | H71 | 109.5° | 114.0° |
| O64 | P65 | O66 | 109.9° | 109.5° |
| O64 | P65 | O68 | 109.0° | 109.5° |
| O64 | P65 | O67 | 108.8° | 109.5° |
| O66 | P65 | O68 | 108.8° | 109.5° |
| O66 | P65 | O67 | 110.5° | 109.4° |
| O68 | P65 | O67 | 109.8° | 109.4° |
| P65 | O68 | H73 | 109.5° | 114.0° |
| P65 | O67 | H72 | 109.5° | 114.1° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.5° |
| H10 | C05 | H11 | 109.4° | 109.4° |
| H16 | C08 | H17 | 109.5° | 109.4° |
| H22 | C11 | H23 | 109.4° | 109.5° |
| H28 | C14 | H29 | 109.5° | 109.6° |
| H34 | C17 | H35 | 109.5° | 109.4° |
| H36 | C18 | H37 | 109.5° | 109.5° |
| H38 | C19 | H39 | 109.5° | 109.5° |
| H40 | C23 | H41 | 109.5° | 109.5° |
| H42 | C24 | H43 | 109.5° | 109.5° |
| H44 | C28 | H45 | 109.5° | 109.4° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| H49 | C35 | H50 | 109.4° | 109.5° |
| H49 | C35 | H51 | 109.5° | 109.5° |
| H50 | C35 | H51 | 109.5° | 109.5° |
| H52 | C36 | H53 | 109.5° | 109.4° |
| H52 | C36 | H54 | 109.4° | 109.5° |
| H53 | C36 | H54 | 109.5° | 109.5° |
| H55 | C37 | H56 | 109.5° | 109.5° |
| H57 | C47 | H58 | 109.5° | 109.4° |
| H67 | N62 | H68 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H26 | 180.0° | 180.0° |
| C13 | C12 | C11 | H24 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 168.6° | 126.7° |
| C13 | C12 | C11 | C10 | 91.1° | 126.7° |
| C13 | C12 | C11 | H22 | 149.1° | 6.8° |
| C13 | C12 | C11 | H23 | 28.6° | 113.3° |
| C12 | C13 | C14 | H28 | 71.7° | 113.3° |
| C12 | C13 | C14 | H29 | 48.8° | 6.8° |
| C14 | C13 | C12 | C11 | 0.1° | 7.8° |
| C13 | C14 | C15 | C16 | 98.6° | 126.3° |
| C13 | C14 | C15 | H28 | 119.8° | 120.0° |
| C13 | C14 | C15 | H29 | 119.8° | 119.9° |
| C14 | C13 | C12 | H24 | 179.9° | 172.1° |
| C13 | C14 | H28 | H29 | 120.7° | 120.0° |
| C13 | C14 | C15 | H30 | 81.4° | 53.7° |
| C12 | C11 | C10 | H22 | 119.7° | 120.0° |
| C12 | C11 | C10 | H23 | 119.7° | 120.0° |
| C12 | C11 | C10 | C09 | 131.5° | 126.3° |
| C12 | C11 | C10 | H20 | 48.5° | 53.6° |
| C12 | C11 | H22 | H23 | 120.9° | 120.0° |
| C11 | C12 | C13 | H26 | 179.9° | 172.1° |
| C17 | C16 | C15 | H32 | 180.0° | 179.9° |
| C16 | C17 | C18 | H34 | 120.4° | 120.0° |
| C16 | C17 | C18 | H35 | 120.4° | 120.0° |
| C17 | C16 | C15 | C14 | 0.6° | 7.3° |
| C16 | C17 | C18 | C19 | 112.0° | 180.0° |
| C17 | C16 | C15 | H30 | 179.4° | 172.7° |
| C16 | C17 | H34 | H35 | 118.7° | 119.9° |
| C16 | C17 | C18 | H36 | 7.9° | 60.0° |
| C16 | C17 | C18 | H37 | 128.1° | 60.0° |
| C15 | C16 | C17 | C18 | 105.1° | 127.4° |
| C16 | C15 | C14 | H30 | 180.0° | 180.0° |
| C16 | C15 | C14 | H28 | 21.2° | 6.4° |
| C16 | C15 | C14 | H29 | 141.6° | 113.7° |
| C15 | C16 | C17 | H34 | 134.4° | 112.6° |
| C15 | C16 | C17 | H35 | 15.3° | 7.3° |
| C17 | C18 | C19 | H36 | 119.9° | 120.0° |
| C17 | C18 | C19 | H37 | 119.9° | 120.1° |
| C17 | C18 | C19 | C20 | 115.3° | 180.0° |
| C18 | C17 | C16 | H32 | 74.9° | 52.5° |
| C18 | C17 | H34 | H35 | 118.7° | 120.0° |
| C17 | C18 | H36 | H37 | 120.3° | 120.1° |
| C17 | C18 | C19 | H38 | 124.7° | 60.0° |
| C17 | C18 | C19 | H39 | 4.7° | 59.9° |
| C15 | C14 | C13 | H26 | 11.4° | 53.3° |
| C15 | C14 | H28 | H29 | 120.7° | 120.1° |
| C14 | C15 | C16 | H32 | 179.4° | 172.8° |
| C11 | C10 | C09 | H20 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 4.1° | 7.3° |
| C11 | C10 | C09 | H18 | 176.0° | 172.7° |
| C10 | C11 | H22 | H23 | 120.8° | 120.0° |
| C10 | C11 | C12 | H24 | 88.9° | 53.3° |
| C10 | C09 | C08 | C07 | 163.4° | 127.4° |
| C10 | C09 | C08 | H18 | 180.0° | 180.0° |
| C10 | C09 | C08 | H16 | 76.7° | 7.4° |
| C10 | C09 | C08 | H17 | 43.4° | 112.6° |
| C09 | C10 | C11 | H22 | 11.7° | 113.7° |
| C09 | C10 | C11 | H23 | 108.8° | 6.3° |
| C08 | C07 | C06 | H14 | 180.0° | 180.0° |
| C07 | C08 | C09 | H16 | 120.0° | 120.0° |
| C07 | C08 | C09 | H17 | 120.0° | 120.0° |
| C08 | C07 | C06 | C05 | 0.4° | 7.3° |
| C08 | C07 | C06 | H12 | 179.6° | 172.7° |
| C07 | C08 | H16 | H17 | 120.1° | 120.0° |
| C07 | C08 | C09 | H18 | 16.6° | 52.6° |
| C06 | C07 | C08 | C09 | 144.1° | 126.3° |
| C07 | C06 | C05 | H12 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 170.8° | 127.4° |
| C07 | C06 | C05 | H10 | 69.4° | 7.3° |
| C07 | C06 | C05 | H11 | 50.9° | 112.6° |
| C06 | C07 | C08 | H16 | 24.1° | 113.7° |
| C06 | C07 | C08 | H17 | 95.9° | 6.3° |
| C09 | C08 | C07 | H14 | 35.9° | 53.7° |
| C09 | C08 | H16 | H17 | 120.1° | 120.0° |
| C08 | C09 | C10 | H20 | 175.9° | 172.7° |
| C18 | C19 | C20 | H38 | 120.0° | 120.0° |
| C18 | C19 | C20 | H39 | 120.0° | 120.1° |
| C18 | C19 | C20 | O21 | 12.7° | 0.1° |
| C18 | C19 | C20 | S22 | 166.6° | 180.0° |
| C19 | C18 | C17 | H34 | 127.6° | 60.0° |
| C19 | C18 | C17 | H35 | 8.4° | 60.0° |
| C19 | C18 | H36 | H37 | 120.3° | 120.0° |
| C18 | C19 | H38 | H39 | 120.0° | 120.0° |
| C06 | C05 | C04 | H10 | 119.8° | 120.0° |
| C06 | C05 | C04 | H11 | 119.9° | 120.0° |
| C06 | C05 | C04 | C03 | 98.8° | 180.0° |
| C06 | C05 | C04 | H8 | 21.7° | 60.0° |
| C06 | C05 | C04 | H9 | 140.7° | 60.0° |
| C06 | C05 | H10 | H11 | 120.5° | 119.9° |
| C05 | C06 | C07 | H14 | 179.6° | 172.7° |
| C05 | C04 | C03 | H8 | 120.5° | 120.0° |
| C05 | C04 | C03 | H9 | 120.5° | 120.0° |
| C05 | C04 | C03 | C02 | 175.9° | 180.0° |
| C05 | C04 | C03 | H6 | 55.9° | 60.0° |
| C05 | C04 | C03 | H7 | 64.0° | 60.0° |
| C05 | C04 | H8 | H9 | 118.5° | 120.0° |
| C04 | C05 | H10 | H11 | 120.5° | 120.0° |
| C04 | C05 | C06 | H12 | 9.3° | 52.5° |
| C19 | C20 | O21 | S22 | 179.3° | 180.0° |
| C19 | C20 | S22 | C23 | 99.9° | 180.0° |
| C20 | C19 | C18 | H36 | 4.6° | 60.0° |
| C20 | C19 | C18 | H37 | 124.8° | 59.9° |
| C20 | C19 | H38 | H39 | 120.0° | 120.0° |
| C04 | C03 | C02 | H6 | 120.0° | 120.0° |
| C04 | C03 | C02 | H7 | 120.0° | 120.0° |
| C04 | C03 | C02 | C01 | 28.1° | 180.0° |
| C04 | C03 | C02 | H4 | 147.8° | 60.0° |
| C04 | C03 | C02 | H5 | 91.6° | 60.0° |
| C04 | C03 | H6 | H7 | 119.9° | 120.0° |
| C03 | C04 | H8 | H9 | 118.5° | 120.0° |
| C03 | C04 | C05 | H10 | 141.4° | 60.0° |
| C03 | C04 | C05 | H11 | 21.1° | 60.0° |
| O21 | C20 | S22 | C23 | 80.8° | 0.0° |
| O21 | C20 | C19 | H38 | 132.7° | 120.0° |
| O21 | C20 | C19 | H39 | 107.3° | 120.0° |
| C20 | S22 | C23 | C24 | 162.7° | 180.0° |
| S22 | C20 | C19 | H38 | 46.6° | 60.0° |
| S22 | C20 | C19 | H39 | 73.4° | 60.0° |
| C20 | S22 | C23 | H40 | 44.0° | 60.0° |
| C20 | S22 | C23 | H41 | 78.5° | 60.0° |
| C03 | C02 | C01 | H4 | 119.7° | 120.0° |
| C03 | C02 | C01 | H5 | 119.7° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 180.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 120.9° | 120.0° |
| C02 | C03 | H6 | H7 | 119.9° | 120.0° |
| C02 | C03 | C04 | H8 | 63.5° | 60.0° |
| C02 | C03 | C04 | H9 | 55.5° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | H4 | H5 | 120.9° | 120.0° |
| C01 | C02 | C03 | H6 | 91.9° | 60.0° |
| C01 | C02 | C03 | H7 | 148.1° | 60.0° |
| S22 | C23 | C24 | H40 | 118.8° | 120.0° |
| S22 | C23 | C24 | H41 | 118.8° | 120.0° |
| S22 | C23 | C24 | N25 | 7.3° | 180.0° |
| S22 | C23 | H40 | H41 | 123.6° | 120.0° |
| S22 | C23 | C24 | H42 | 111.9° | 60.0° |
| S22 | C23 | C24 | H43 | 126.5° | 60.1° |
| C23 | C24 | N25 | H42 | 119.2° | 120.1° |
| C23 | C24 | N25 | H43 | 119.2° | 119.9° |
| C23 | C24 | N25 | C26 | 154.9° | 180.0° |
| C24 | C23 | H40 | H41 | 123.5° | 120.0° |
| C23 | C24 | H42 | H43 | 122.4° | 120.0° |
| C23 | C24 | N25 | H65 | 25.1° | 0.0° |
| C24 | N25 | C26 | H65 | 180.0° | 180.0° |
| C24 | N25 | C26 | O27 | 179.3° | 0.1° |
| C24 | N25 | C26 | C28 | 0.3° | 180.0° |
| N25 | C24 | C23 | H40 | 126.1° | 60.0° |
| N25 | C24 | C23 | H41 | 111.5° | 60.0° |
| N25 | C24 | H42 | H43 | 122.4° | 120.0° |
| N25 | C26 | O27 | C28 | 179.1° | 179.9° |
| N25 | C26 | C28 | C29 | 132.7° | 180.0° |
| C26 | N25 | C24 | H42 | 86.0° | 60.0° |
| C26 | N25 | C24 | H43 | 35.7° | 60.0° |
| N25 | C26 | C28 | H44 | 107.6° | 59.9° |
| N25 | C26 | C28 | H45 | 13.0° | 60.0° |
| O27 | C26 | C28 | C29 | 46.3° | 0.1° |
| O27 | C26 | C28 | H44 | 73.3° | 120.0° |
| O27 | C26 | C28 | H45 | 166.1° | 120.1° |
| O27 | C26 | N25 | H65 | 0.7° | 179.9° |
| C26 | C28 | C29 | H44 | 119.7° | 120.1° |
| C26 | C28 | C29 | H45 | 119.7° | 120.0° |
| C26 | C28 | C29 | N30 | 48.7° | 180.0° |
| C26 | C28 | H44 | H45 | 120.9° | 119.9° |
| C26 | C28 | C29 | H46 | 169.0° | 60.0° |
| C26 | C28 | C29 | H47 | 71.6° | 60.0° |
| C28 | C26 | N25 | H65 | 179.7° | 0.0° |
| C28 | C29 | N30 | H46 | 120.3° | 120.0° |
| C28 | C29 | N30 | H47 | 120.3° | 120.0° |
| C28 | C29 | N30 | C31 | 135.6° | 180.0° |
| C29 | C28 | H44 | H45 | 120.9° | 120.0° |
| C28 | C29 | H46 | H47 | 119.1° | 119.9° |
| C28 | C29 | N30 | H66 | 44.4° | 0.0° |
| C29 | N30 | C31 | H66 | 180.0° | 180.0° |
| C29 | N30 | C31 | O32 | 178.8° | 5.9° |
| C29 | N30 | C31 | C33 | 1.1° | 174.1° |
| N30 | C29 | C28 | H44 | 71.0° | 60.0° |
| N30 | C29 | C28 | H45 | 168.4° | 60.0° |
| N30 | C29 | H46 | H47 | 119.2° | 120.1° |
| N30 | C31 | O32 | C33 | 177.6° | 179.9° |
| N30 | C31 | C33 | O69 | 139.0° | 166.4° |
| N30 | C31 | C33 | C34 | 104.6° | 73.5° |
| C31 | N30 | C29 | H46 | 15.3° | 60.0° |
| C31 | N30 | C29 | H47 | 104.1° | 60.0° |
| N30 | C31 | C33 | H48 | 17.7° | 46.4° |
| O32 | C31 | C33 | O69 | 38.6° | 13.6° |
| O32 | C31 | C33 | C34 | 77.8° | 106.4° |
| O32 | C31 | C33 | H48 | 159.9° | 133.6° |
| O32 | C31 | N30 | H66 | 1.2° | 174.1° |
| C31 | C33 | O69 | C34 | 121.5° | 120.0° |
| C31 | C33 | O69 | H48 | 120.0° | 119.9° |
| C31 | C33 | C34 | H48 | 122.4° | 119.9° |
| C31 | C33 | C34 | C36 | 134.2° | 65.6° |
| C31 | C33 | C34 | C35 | 12.8° | 174.4° |
| C31 | C33 | C34 | C37 | 111.1° | 54.4° |
| C33 | C31 | N30 | H66 | 178.9° | 5.9° |
| C31 | C33 | O69 | H74 | 15.6° | 60.0° |
| O69 | C33 | C34 | H48 | 120.0° | 120.0° |
| O69 | C33 | C34 | C36 | 108.2° | 174.3° |
| O69 | C33 | C34 | C35 | 130.4° | 54.4° |
| O69 | C33 | C34 | C37 | 6.5° | 65.6° |
| C33 | C34 | C36 | C35 | 125.3° | 120.0° |
| C33 | C34 | C36 | C37 | 114.9° | 120.0° |
| C33 | C34 | C35 | C37 | 121.3° | 120.0° |
| C33 | C34 | C37 | O38 | 94.9° | 179.9° |
| C33 | C34 | C35 | H49 | 180.0° | 54.9° |
| C33 | C34 | C35 | H50 | 60.0° | 174.9° |
| C33 | C34 | C35 | H51 | 60.0° | 65.1° |
| C33 | C34 | C36 | H52 | 180.0° | 68.0° |
| C33 | C34 | C36 | H53 | 60.0° | 172.1° |
| C33 | C34 | C36 | H54 | 60.0° | 52.0° |
| C33 | C34 | C37 | H55 | 146.1° | 60.0° |
| C33 | C34 | C37 | H56 | 24.1° | 60.0° |
| C34 | C33 | O69 | H74 | 106.0° | 60.0° |
| C36 | C34 | C35 | C37 | 116.6° | 120.0° |
| C36 | C34 | C37 | O38 | 21.7° | 60.0° |
| C36 | C34 | C33 | H48 | 11.9° | 54.3° |
| C36 | C34 | C35 | H49 | 57.9° | 65.1° |
| C36 | C34 | C35 | H50 | 62.1° | 54.9° |
| C36 | C34 | C35 | H51 | 177.9° | 174.9° |
| C34 | C36 | H52 | H53 | 120.0° | 119.9° |
| C34 | C36 | H52 | H54 | 120.0° | 120.0° |
| C34 | C36 | H53 | H54 | 120.0° | 120.1° |
| C36 | C34 | C37 | H55 | 97.3° | 60.0° |
| C36 | C34 | C37 | H56 | 140.7° | 180.0° |
| C35 | C34 | C37 | O38 | 139.3° | 60.0° |
| C35 | C34 | C33 | H48 | 109.6° | 65.7° |
| C34 | C35 | H49 | H50 | 120.0° | 120.0° |
| C34 | C35 | H49 | H51 | 120.0° | 120.0° |
| C34 | C35 | H50 | H51 | 119.9° | 120.0° |
| C35 | C34 | C36 | H52 | 54.7° | 172.1° |
| C35 | C34 | C36 | H53 | 174.7° | 52.2° |
| C35 | C34 | C36 | H54 | 65.3° | 67.9° |
| C35 | C34 | C37 | H55 | 20.3° | 180.0° |
| C35 | C34 | C37 | H56 | 101.7° | 60.0° |
| C34 | C37 | O38 | H55 | 119.0° | 120.0° |
| C34 | C37 | O38 | H56 | 119.0° | 120.0° |
| C34 | C37 | O38 | P39 | 170.9° | 180.0° |
| C37 | C34 | C33 | H48 | 126.5° | 174.3° |
| C37 | C34 | C35 | H49 | 58.7° | 174.9° |
| C37 | C34 | C35 | H50 | 178.7° | 65.1° |
| C37 | C34 | C35 | H51 | 61.4° | 54.8° |
| C37 | C34 | C36 | H52 | 65.2° | 52.0° |
| C37 | C34 | C36 | H53 | 54.9° | 67.9° |
| C37 | C34 | C36 | H54 | 174.9° | 172.0° |
| C34 | C37 | H55 | H56 | 122.9° | 120.0° |
| C37 | O38 | P39 | O41 | 85.5° | 55.0° |
| C37 | O38 | P39 | O40 | 154.7° | 65.1° |
| C37 | O38 | P39 | O42 | 35.2° | 175.0° |
| O38 | C37 | H55 | H56 | 122.9° | 119.9° |
| O38 | P39 | O41 | O40 | 121.0° | 120.0° |
| O38 | P39 | O41 | O42 | 121.0° | 120.0° |
| O38 | P39 | O40 | O42 | 120.8° | 120.0° |
| O38 | P39 | O42 | P43 | 166.5° | 165.0° |
| P39 | O38 | C37 | H55 | 51.9° | 59.9° |
| P39 | O38 | C37 | H56 | 70.1° | 60.0° |
| O38 | P39 | O40 | H69 | 120.1° | 59.9° |
| O41 | P39 | O40 | O42 | 119.1° | 120.0° |
| O41 | P39 | O42 | P43 | 73.0° | 45.0° |
| O41 | P39 | O40 | H69 | 0.0° | 180.0° |
| O40 | P39 | O42 | P43 | 45.5° | 75.0° |
| P39 | O42 | P43 | O44 | 41.6° | 40.0° |
| P39 | O42 | P43 | O45 | 77.5° | 80.0° |
| P39 | O42 | P43 | O46 | 162.1° | 160.0° |
| O42 | P39 | O40 | H69 | 119.1° | 60.0° |
| O42 | P43 | O44 | O45 | 118.2° | 119.9° |
| O42 | P43 | O44 | O46 | 120.3° | 120.0° |
| O42 | P43 | O45 | O46 | 119.8° | 120.0° |
| O42 | P43 | O46 | C47 | 145.3° | 175.0° |
| O42 | P43 | O45 | H70 | 119.0° | 60.0° |
| O44 | P43 | O45 | O46 | 121.2° | 120.1° |
| O44 | P43 | O46 | C47 | 25.2° | 55.0° |
| O44 | P43 | O45 | H70 | 0.0° | 180.0° |
| O45 | P43 | O46 | C47 | 95.7° | 65.0° |
| P43 | O46 | C47 | C48 | 145.6° | 180.0° |
| P43 | O46 | C47 | H57 | 26.1° | 60.0° |
| P43 | O46 | C47 | H58 | 95.0° | 60.0° |
| O46 | P43 | O45 | H70 | 121.2° | 59.9° |
| N58 | C59 | N60 | H64 | 180.0° | 179.7° |
| N58 | C59 | N60 | C61 | 0.2° | 0.4° |
| C59 | N58 | C57 | N62 | 179.6° | 180.0° |
| C59 | N58 | C57 | C56 | 0.0° | 0.0° |
| N60 | C59 | N58 | C57 | 0.1° | 0.3° |
| C59 | N60 | C61 | C56 | 0.3° | 0.2° |
| C59 | N60 | C61 | N53 | 179.5° | 179.9° |
| N58 | C57 | N62 | C56 | 179.6° | 180.0° |
| N58 | C57 | C56 | C61 | 0.1° | 0.2° |
| N58 | C57 | C56 | N55 | 180.0° | 180.0° |
| C57 | N58 | C59 | H64 | 179.9° | 180.0° |
| N58 | C57 | N62 | H67 | 0.0° | 180.0° |
| N58 | C57 | N62 | H68 | 120.0° | 0.0° |
| O46 | C47 | C48 | O52 | 95.8° | 69.6° |
| O46 | C47 | C48 | H57 | 119.5° | 120.1° |
| O46 | C47 | C48 | H58 | 119.5° | 120.0° |
| O46 | C47 | C48 | C49 | 147.7° | 175.0° |
| O46 | C47 | H57 | H58 | 121.6° | 120.0° |
| O46 | C47 | C48 | H59 | 22.6° | 52.8° |
| N60 | C61 | C56 | C57 | 0.3° | 0.0° |
| N60 | C61 | C56 | N53 | 179.4° | 179.9° |
| N60 | C61 | C56 | N55 | 179.8° | 179.9° |
| N60 | C61 | N53 | C51 | 1.5° | 0.0° |
| N60 | C61 | N53 | C54 | 179.9° | 179.9° |
| C61 | N60 | C59 | H64 | 179.8° | 179.9° |
| N62 | C57 | C56 | C61 | 179.7° | 179.8° |
| N62 | C57 | C56 | N55 | 0.4° | 0.0° |
| C57 | N62 | H67 | H68 | 120.0° | 180.0° |
| C57 | C56 | C61 | N55 | 179.9° | 179.9° |
| C57 | C56 | C61 | N53 | 179.6° | 179.9° |
| C57 | C56 | N55 | C54 | 179.9° | 180.0° |
| C56 | C57 | N62 | H67 | 179.6° | 0.0° |
| C56 | C57 | N62 | H68 | 60.4° | 180.0° |
| O52 | C48 | C47 | C49 | 116.5° | 115.4° |
| O52 | C48 | C47 | H59 | 118.4° | 122.4° |
| O52 | C48 | C49 | H59 | 119.4° | 118.9° |
| C48 | O52 | C51 | N53 | 147.2° | 159.4° |
| C48 | O52 | C51 | C50 | 29.5° | 40.5° |
| O52 | C48 | C49 | C50 | 22.1° | 24.0° |
| O52 | C48 | C49 | O64 | 140.5° | 142.6° |
| O52 | C48 | C47 | H57 | 23.7° | 170.3° |
| O52 | C48 | C47 | H58 | 144.7° | 50.4° |
| O52 | C48 | C49 | H60 | 97.2° | 94.6° |
| C48 | O52 | C51 | H62 | 90.3° | 78.4° |
| O52 | C51 | N53 | C61 | 110.6° | 159.6° |
| C51 | O52 | C48 | C47 | 154.3° | 159.4° |
| C51 | O52 | C48 | C49 | 36.1° | 40.5° |
| O52 | C51 | N53 | C50 | 113.7° | 115.4° |
| O52 | C51 | N53 | H62 | 124.8° | 122.3° |
| O52 | C51 | C50 | H62 | 122.9° | 118.9° |
| O52 | C51 | N53 | C54 | 67.8° | 20.5° |
| O52 | C51 | C50 | C49 | 17.6° | 24.0° |
| O52 | C51 | C50 | O63 | 134.9° | 142.6° |
| C51 | O52 | C48 | H59 | 86.4° | 78.3° |
| O52 | C51 | C50 | H61 | 101.0° | 94.7° |
| C56 | C61 | N53 | C51 | 179.3° | 179.9° |
| C56 | C61 | N53 | C54 | 0.7° | 0.2° |
| C61 | C56 | N55 | C54 | 0.0° | 0.1° |
| N53 | C61 | C56 | N55 | 0.4° | 0.0° |
| C61 | N53 | C51 | C54 | 178.4° | 179.9° |
| C61 | N53 | C51 | C50 | 135.7° | 85.0° |
| C61 | N53 | C54 | N55 | 0.6° | 0.3° |
| C61 | N53 | C51 | H62 | 14.2° | 37.3° |
| C61 | N53 | C54 | H63 | 179.4° | 180.0° |
| C56 | N55 | C54 | N53 | 0.4° | 0.3° |
| C56 | N55 | C54 | H63 | 179.6° | 179.9° |
| C47 | C48 | C49 | H59 | 123.1° | 122.3° |
| C47 | C48 | C49 | C50 | 139.6° | 142.8° |
| C47 | C48 | C49 | O64 | 102.0° | 98.6° |
| C48 | C47 | H57 | H58 | 121.5° | 120.0° |
| C47 | C48 | C49 | H60 | 20.3° | 24.2° |
| C48 | C49 | C50 | C51 | 5.8° | 0.0° |
| C48 | C49 | C50 | O64 | 117.8° | 118.6° |
| C48 | C49 | C50 | H60 | 121.8° | 118.7° |
| C48 | C49 | O64 | H60 | 124.4° | 122.7° |
| C48 | C49 | C50 | O63 | 112.0° | 118.6° |
| C48 | C49 | O64 | P65 | 112.7° | 120.0° |
| C49 | C48 | C47 | H57 | 92.8° | 55.0° |
| C49 | C48 | C47 | H58 | 28.3° | 64.9° |
| C48 | C49 | C50 | H61 | 124.3° | 118.8° |
| N53 | C51 | C50 | H62 | 122.1° | 122.3° |
| C51 | N53 | C54 | N55 | 179.3° | 179.8° |
| N53 | C51 | C50 | C49 | 132.7° | 142.8° |
| N53 | C51 | C50 | O63 | 110.1° | 98.5° |
| N53 | C51 | C50 | H61 | 14.0° | 24.1° |
| C51 | N53 | C54 | H63 | 0.7° | 0.1° |
| C50 | C51 | N53 | C54 | 45.9° | 94.9° |
| C51 | C50 | C49 | O63 | 117.8° | 118.6° |
| C51 | C50 | C49 | H61 | 118.5° | 118.8° |
| C51 | C50 | C49 | O64 | 123.5° | 118.7° |
| C51 | C50 | O63 | H61 | 122.3° | 122.7° |
| C51 | C50 | C49 | H60 | 116.0° | 118.7° |
| C51 | C50 | O63 | H71 | 180.0° | 65.4° |
| N53 | C54 | N55 | H63 | 180.0° | 179.7° |
| C54 | N53 | C51 | H62 | 167.5° | 142.8° |
| C50 | C49 | O64 | H60 | 120.5° | 122.6° |
| C49 | C50 | O63 | H61 | 122.2° | 122.6° |
| C50 | C49 | O64 | P65 | 132.2° | 125.3° |
| C50 | C49 | C48 | H59 | 97.3° | 94.9° |
| C49 | C50 | C51 | H62 | 105.3° | 95.0° |
| C49 | C50 | O63 | H71 | 64.5° | 180.0° |
| O64 | C49 | C50 | O63 | 5.8° | 0.0° |
| C49 | O64 | P65 | O66 | 94.1° | 55.0° |
| C49 | O64 | P65 | O68 | 25.1° | 65.0° |
| C49 | O64 | P65 | O67 | 144.8° | 175.0° |
| O64 | C49 | C48 | H59 | 21.1° | 23.7° |
| O64 | C49 | C50 | H61 | 118.0° | 122.6° |
| O63 | C50 | C49 | H60 | 126.2° | 122.7° |
| O63 | C50 | C51 | H62 | 12.0° | 23.7° |
| O64 | P65 | O66 | O68 | 119.3° | 120.1° |
| O64 | P65 | O66 | O67 | 120.0° | 120.0° |
| O64 | P65 | O68 | O67 | 119.0° | 120.0° |
| P65 | O64 | C49 | H60 | 11.7° | 2.7° |
| O64 | P65 | O67 | H72 | 120.7° | 180.0° |
| O64 | P65 | O68 | H73 | 119.9° | 60.0° |
| O66 | P65 | O68 | O67 | 121.1° | 120.0° |
| O66 | P65 | O67 | H72 | 0.0° | 59.9° |
| O66 | P65 | O68 | H73 | 0.0° | 179.9° |
| O68 | P65 | O67 | H72 | 120.0° | 60.0° |
| O67 | P65 | O68 | H73 | 121.1° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C02 | H4 | 60.3° | 180.0° |
| H1 | C01 | C02 | H5 | 60.3° | 60.0° |
| H2 | C01 | C02 | H4 | 179.7° | 60.0° |
| H2 | C01 | C02 | H5 | 59.7° | 60.0° |
| H3 | C01 | C02 | H4 | 59.7° | 60.0° |
| H3 | C01 | C02 | H5 | 179.7° | 180.0° |
| H4 | C02 | C03 | H6 | 27.8° | 180.0° |
| H4 | C02 | C03 | H7 | 92.2° | 60.0° |
| H5 | C02 | C03 | H6 | 148.4° | 60.0° |
| H5 | C02 | C03 | H7 | 28.4° | NaN° |
| H6 | C03 | C04 | H8 | 176.4° | 180.0° |
| H6 | C03 | C04 | H9 | 64.6° | 60.0° |
| H7 | C03 | C04 | H8 | 56.5° | 60.0° |
| H7 | C03 | C04 | H9 | 175.5° | 180.0° |
| H8 | C04 | C05 | H10 | 98.1° | 180.0° |
| H8 | C04 | C05 | H11 | 141.6° | 60.0° |
| H9 | C04 | C05 | H10 | 20.8° | 60.0° |
| H9 | C04 | C05 | H11 | 99.4° | 180.0° |
| H10 | C05 | C06 | H12 | 110.6° | 172.6° |
| H11 | C05 | C06 | H12 | 129.1° | 67.5° |
| H12 | C06 | C07 | H14 | 0.4° | 7.2° |
| H14 | C07 | C08 | H16 | 155.9° | 66.3° |
| H14 | C07 | C08 | H17 | 84.1° | 173.7° |
| H16 | C08 | C09 | H18 | 103.4° | 172.6° |
| H17 | C08 | C09 | H18 | 136.6° | 67.4° |
| H18 | C09 | C10 | H20 | 4.0° | 7.3° |
| H20 | C10 | C11 | H22 | 168.3° | 66.3° |
| H20 | C10 | C11 | H23 | 71.2° | 173.6° |
| H22 | C11 | C12 | H24 | 30.9° | 173.2° |
| H23 | C11 | C12 | H24 | 151.4° | 66.7° |
| H24 | C12 | C13 | H26 | 0.1° | 7.9° |
| H26 | C13 | C14 | H28 | 108.3° | 66.7° |
| H26 | C13 | C14 | H29 | 131.2° | 173.2° |
| H28 | C14 | C15 | H30 | 158.8° | 173.7° |
| H29 | C14 | C15 | H30 | 38.4° | 66.2° |
| H30 | C15 | C16 | H32 | 0.6° | 7.2° |
| H32 | C16 | C17 | H34 | 45.5° | 67.5° |
| H32 | C16 | C17 | H35 | 164.7° | 172.6° |
| H34 | C17 | C18 | H36 | 112.5° | 179.9° |
| H34 | C17 | C18 | H37 | 7.7° | 60.0° |
| H35 | C17 | C18 | H36 | 128.3° | 60.0° |
| H35 | C17 | C18 | H37 | 111.5° | 180.0° |
| H36 | C18 | C19 | H38 | 115.4° | 180.0° |
| H36 | C18 | C19 | H39 | 124.6° | 60.1° |
| H37 | C18 | C19 | H38 | 4.8° | 60.0° |
| H37 | C18 | C19 | H39 | 115.2° | 180.0° |
| H40 | C23 | C24 | H42 | 6.9° | 60.0° |
| H40 | C23 | C24 | H43 | 114.7° | 179.9° |
| H41 | C23 | C24 | H42 | 129.3° | 180.0° |
| H41 | C23 | C24 | H43 | 7.7° | 59.9° |
| H42 | C24 | N25 | H65 | 94.0° | 120.1° |
| H43 | C24 | N25 | H65 | 144.3° | 119.9° |
| H44 | C28 | C29 | H46 | 49.3° | 180.0° |
| H44 | C28 | C29 | H47 | 168.8° | 60.0° |
| H45 | C28 | C29 | H46 | 71.3° | 60.0° |
| H45 | C28 | C29 | H47 | 48.1° | 180.0° |
| H46 | C29 | N30 | H66 | 164.7° | 120.0° |
| H47 | C29 | N30 | H66 | 75.9° | 120.0° |
| H48 | C33 | O69 | H74 | 135.6° | 180.0° |
| H49 | C35 | H50 | H51 | 120.0° | 120.0° |
| H52 | C36 | H53 | H54 | 120.0° | 120.0° |
| H57 | C47 | C48 | H59 | 142.1° | 67.3° |
| H58 | C47 | C48 | H59 | 96.9° | 172.8° |
| H59 | C48 | C49 | H60 | 143.3° | 146.4° |
| H60 | C49 | C50 | H61 | 2.5° | 0.1° |
| H61 | C50 | C51 | H62 | 136.1° | 146.3° |
| H61 | C50 | O63 | H71 | 57.6° | 57.3° |
