016
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | N30 | sing | 1.47Å | 1.46Å | |
| N30 | C55 | sing | 1.35Å | 1.34Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å | |
| C35 | O30 | sing | 1.43Å | 1.43Å | |
| O30 | HO30 | sing | 0.97Å | 0.95Å | |
| C32 | C31 | sing | 1.51Å | 1.47Å | |
| C31 | C35 | sing | 1.54Å | 1.55Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C38 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C39 | C35 | sing | 1.54Å | 1.52Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C39 | sing | 1.51Å | 1.50Å | |
| C38 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| N60 | C40 | sing | 1.35Å | 1.33Å | |
| O40 | C40 | doub | 1.21Å | 1.21Å | |
| C40 | C41 | sing | 1.51Å | 1.52Å | |
| C41 | O41 | sing | 1.43Å | 1.42Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| O41 | C42 | sing | 1.36Å | 1.38Å | |
| C43 | C42 | doub | 1.39Å | 1.38Å | Aromatic |
| C42 | C48 | sing | 1.39Å | 1.39Å | Aromatic |
| C44 | C43 | sing | 1.51Å | 1.51Å | |
| C43 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C44 | H44B | sing | 1.09Å | 1.10Å | |
| C45 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.51Å | 1.50Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å | |
| C49 | H49B | sing | 1.09Å | 1.10Å | |
| N50 | C50 | sing | 1.48Å | 1.48Å | |
| C50 | S50 | sing | 1.84Å | 1.79Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C69 | N50 | sing | 1.35Å | 1.36Å | |
| N50 | C54 | sing | 1.46Å | 1.44Å | |
| O50 | C55 | doub | 1.21Å | 1.24Å | |
| C51 | S50 | sing | 1.84Å | 1.77Å | |
| C54 | C51 | sing | 1.55Å | 1.54Å | |
| C52 | C51 | sing | 1.53Å | 1.53Å | |
| C51 | C53 | sing | 1.53Å | 1.54Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.09Å | 1.10Å | |
| C52 | H52B | sing | 1.09Å | 1.10Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| C53 | H53B | sing | 1.09Å | 1.10Å | |
| C55 | C54 | sing | 1.51Å | 1.52Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C61 | C60 | sing | 1.53Å | 1.52Å | |
| C60 | N60 | sing | 1.47Å | 1.48Å | |
| C60 | C68 | sing | 1.53Å | 1.52Å | |
| C60 | H60 | sing | 1.09Å | 1.10Å | |
| N60 | HN60 | sing | 0.97Å | 1.00Å | |
| C68 | O60 | sing | 1.43Å | 1.43Å | |
| O60 | HO60 | sing | 0.97Å | 0.95Å | |
| C62 | C61 | sing | 1.51Å | 1.51Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| O61 | C69 | doub | 1.21Å | 1.21Å | |
| C67 | C62 | doub | 1.38Å | 1.40Å | Aromatic |
| C63 | C62 | sing | 1.38Å | 1.41Å | Aromatic |
| C64 | C63 | doub | 1.38Å | 1.39Å | Aromatic |
| C63 | H63 | sing | 1.08Å | 1.08Å | |
| C65 | C64 | sing | 1.38Å | 1.40Å | Aromatic |
| C64 | H64 | sing | 1.08Å | 1.08Å | |
| C65 | C66 | doub | 1.38Å | 1.40Å | Aromatic |
| C65 | H65 | sing | 1.08Å | 1.08Å | |
| C66 | C67 | sing | 1.38Å | 1.42Å | Aromatic |
| C66 | H66 | sing | 1.08Å | 1.08Å | |
| C67 | H67 | sing | 1.08Å | 1.08Å | |
| C68 | C69 | sing | 1.51Å | 1.50Å | |
| C68 | H68 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | N30 | C55 | 120.3° | 119.9° |
| C31 | N30 | HN30 | 119.8° | 120.0° |
| N30 | C31 | C32 | 118.9° | 110.3° |
| N30 | C31 | C35 | 108.9° | 110.3° |
| N30 | C31 | H31 | 101.7° | 110.2° |
| C55 | N30 | HN30 | 119.8° | 120.0° |
| N30 | C55 | O50 | 124.7° | 120.0° |
| N30 | C55 | C54 | 112.5° | 120.0° |
| C35 | O30 | HO30 | 109.5° | 114.0° |
| O30 | C35 | C31 | 111.6° | 110.8° |
| O30 | C35 | C39 | 106.5° | 110.8° |
| O30 | C35 | H35 | 109.3° | 110.8° |
| C32 | C31 | C35 | 103.5° | 105.2° |
| C32 | C31 | H31 | 107.2° | 110.4° |
| C31 | C32 | C33 | 127.7° | 130.4° |
| C31 | C32 | C36 | 109.4° | 109.7° |
| C35 | C31 | H31 | 117.5° | 110.3° |
| C31 | C35 | C39 | 107.0° | 102.4° |
| C31 | C35 | H35 | 108.8° | 110.8° |
| C33 | C32 | C36 | 122.8° | 119.9° |
| C32 | C33 | C34 | 116.5° | 120.3° |
| C32 | C33 | H33 | 121.7° | 119.9° |
| C32 | C36 | C37 | 121.2° | 119.8° |
| C32 | C36 | C39 | 113.4° | 109.8° |
| C34 | C33 | H33 | 121.8° | 119.8° |
| C33 | C34 | C38 | 120.5° | 119.9° |
| C33 | C34 | H34 | 119.7° | 120.1° |
| C38 | C34 | H34 | 119.7° | 120.0° |
| C34 | C38 | C37 | 122.3° | 120.0° |
| C34 | C38 | H38 | 118.8° | 120.0° |
| C39 | C35 | H35 | 113.7° | 111.0° |
| C35 | C39 | C36 | 100.7° | 105.2° |
| C35 | C39 | H39 | 112.5° | 110.3° |
| C35 | C39 | H39A | 112.5° | 110.3° |
| C37 | C36 | C39 | 125.4° | 130.4° |
| C36 | C37 | C38 | 116.7° | 120.2° |
| C36 | C37 | H37 | 121.7° | 119.9° |
| C36 | C39 | H39 | 112.5° | 110.3° |
| C36 | C39 | H39A | 112.5° | 110.3° |
| C38 | C37 | H37 | 121.7° | 119.9° |
| C37 | C38 | H38 | 118.9° | 120.0° |
| H39 | C39 | H39A | 106.3° | 110.3° |
| N60 | C40 | O40 | 125.6° | 120.0° |
| N60 | C40 | C41 | 118.0° | 120.1° |
| C40 | N60 | C60 | 124.4° | 120.0° |
| C40 | N60 | HN60 | 117.8° | 119.9° |
| O40 | C40 | C41 | 116.4° | 119.9° |
| C40 | C41 | O41 | 114.1° | 109.5° |
| C40 | C41 | H41 | 107.9° | 109.4° |
| C40 | C41 | H41A | 107.9° | 109.5° |
| O41 | C41 | H41 | 107.9° | 109.5° |
| O41 | C41 | H41A | 107.9° | 109.5° |
| C41 | O41 | C42 | 117.7° | 117.0° |
| H41 | C41 | H41A | 111.0° | 109.4° |
| O41 | C42 | C43 | 119.1° | 120.1° |
| O41 | C42 | C48 | 120.7° | 120.0° |
| C43 | C42 | C48 | 120.2° | 119.9° |
| C42 | C43 | C44 | 120.1° | 120.0° |
| C42 | C43 | C45 | 120.5° | 119.9° |
| C42 | C48 | C47 | 119.7° | 119.9° |
| C42 | C48 | C49 | 120.8° | 120.0° |
| C44 | C43 | C45 | 119.4° | 120.0° |
| C43 | C44 | H44 | 109.5° | 109.4° |
| C43 | C44 | H44A | 109.5° | 109.5° |
| C43 | C44 | H44B | 109.4° | 109.5° |
| C43 | C45 | C46 | 119.3° | 120.1° |
| C43 | C45 | H45 | 120.4° | 120.0° |
| H44 | C44 | H44A | 109.5° | 109.5° |
| H44 | C44 | H44B | 109.5° | 109.5° |
| H44A | C44 | H44B | 109.4° | 109.5° |
| C46 | C45 | H45 | 120.4° | 119.9° |
| C45 | C46 | C47 | 119.8° | 120.1° |
| C45 | C46 | H46 | 120.1° | 119.9° |
| C47 | C46 | H46 | 120.1° | 120.0° |
| C46 | C47 | C48 | 120.6° | 120.1° |
| C46 | C47 | H47 | 119.7° | 120.0° |
| C48 | C47 | H47 | 119.7° | 120.0° |
| C47 | C48 | C49 | 119.5° | 120.1° |
| C48 | C49 | H49 | 109.5° | 109.5° |
| C48 | C49 | H49A | 109.5° | 109.5° |
| C48 | C49 | H49B | 109.5° | 109.5° |
| H49 | C49 | H49A | 109.4° | 109.4° |
| H49 | C49 | H49B | 109.5° | 109.5° |
| H49A | C49 | H49B | 109.5° | 109.5° |
| N50 | C50 | S50 | 109.6° | 102.6° |
| N50 | C50 | H50 | 109.4° | 110.8° |
| N50 | C50 | H50A | 109.4° | 110.9° |
| C50 | N50 | C69 | 131.9° | 122.4° |
| C50 | N50 | C54 | 109.0° | 115.1° |
| S50 | C50 | H50 | 109.4° | 110.8° |
| S50 | C50 | H50A | 109.4° | 110.8° |
| C50 | S50 | C51 | 86.6° | 93.9° |
| H50 | C50 | H50A | 109.5° | 110.7° |
| C69 | N50 | C54 | 119.1° | 122.4° |
| N50 | C69 | O61 | 122.4° | 120.0° |
| N50 | C69 | C68 | 121.3° | 120.0° |
| N50 | C54 | C51 | 109.0° | 113.2° |
| N50 | C54 | C55 | 116.0° | 108.7° |
| N50 | C54 | H54 | 106.3° | 108.8° |
| O50 | C55 | C54 | 122.7° | 120.0° |
| S50 | C51 | C54 | 104.6° | 101.4° |
| S50 | C51 | C52 | 110.3° | 111.1° |
| S50 | C51 | C53 | 110.3° | 111.0° |
| C54 | C51 | C52 | 116.0° | 111.1° |
| C54 | C51 | C53 | 111.3° | 111.0° |
| C51 | C54 | C55 | 112.5° | 108.7° |
| C51 | C54 | H54 | 110.3° | 108.8° |
| C52 | C51 | C53 | 104.4° | 110.9° |
| C51 | C52 | H52 | 109.5° | 109.4° |
| C51 | C52 | H52A | 109.5° | 109.5° |
| C51 | C52 | H52B | 109.5° | 109.5° |
| C51 | C53 | H53 | 109.5° | 109.5° |
| C51 | C53 | H53A | 109.5° | 109.5° |
| C51 | C53 | H53B | 109.5° | 109.5° |
| H52 | C52 | H52A | 109.5° | 109.5° |
| H52 | C52 | H52B | 109.5° | 109.4° |
| H52A | C52 | H52B | 109.5° | 109.5° |
| H53 | C53 | H53A | 109.4° | 109.5° |
| H53 | C53 | H53B | 109.4° | 109.4° |
| H53A | C53 | H53B | 109.5° | 109.4° |
| C55 | C54 | H54 | 102.4° | 108.6° |
| C61 | C60 | N60 | 104.2° | 109.5° |
| C61 | C60 | C68 | 106.9° | 109.5° |
| C61 | C60 | H60 | 114.8° | 109.5° |
| C60 | C61 | C62 | 104.5° | 109.5° |
| C60 | C61 | H61 | 111.2° | 109.5° |
| C60 | C61 | H61A | 111.2° | 109.5° |
| N60 | C60 | C68 | 110.6° | 109.5° |
| N60 | C60 | H60 | 111.4° | 109.5° |
| C60 | N60 | HN60 | 117.8° | 120.0° |
| C68 | C60 | H60 | 108.8° | 109.5° |
| C60 | C68 | O60 | 111.2° | 109.5° |
| C60 | C68 | C69 | 110.2° | 109.5° |
| C60 | C68 | H68 | 108.5° | 109.5° |
| C68 | O60 | HO60 | 109.5° | 114.0° |
| O60 | C68 | C69 | 111.5° | 109.5° |
| O60 | C68 | H68 | 107.2° | 109.5° |
| C62 | C61 | H61 | 111.2° | 109.4° |
| C62 | C61 | H61A | 111.2° | 109.5° |
| C61 | C62 | C67 | 117.1° | 120.0° |
| C61 | C62 | C63 | 120.9° | 120.0° |
| H61 | C61 | H61A | 107.7° | 109.5° |
| O61 | C69 | C68 | 116.2° | 120.0° |
| C67 | C62 | C63 | 121.9° | 120.0° |
| C62 | C67 | C66 | 118.9° | 120.0° |
| C62 | C67 | H67 | 120.5° | 120.0° |
| C62 | C63 | C64 | 118.5° | 120.0° |
| C62 | C63 | H63 | 120.7° | 120.0° |
| C64 | C63 | H63 | 120.8° | 120.0° |
| C63 | C64 | C65 | 120.3° | 120.0° |
| C63 | C64 | H64 | 119.9° | 120.0° |
| C65 | C64 | H64 | 119.8° | 120.0° |
| C64 | C65 | C66 | 121.2° | 120.0° |
| C64 | C65 | H65 | 119.4° | 120.0° |
| C66 | C65 | H65 | 119.4° | 120.0° |
| C65 | C66 | C67 | 119.2° | 120.0° |
| C65 | C66 | H66 | 120.4° | 120.0° |
| C67 | C66 | H66 | 120.4° | 120.0° |
| C66 | C67 | H67 | 120.6° | 120.0° |
| C69 | C68 | H68 | 108.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | N30 | C55 | HN30 | 180.0° | 179.7° |
| N30 | C31 | C35 | O30 | 35.5° | 27.1° |
| N30 | C31 | C32 | C35 | 120.8° | 118.9° |
| N30 | C31 | C32 | H31 | 114.3° | 122.1° |
| N30 | C31 | C35 | H31 | 114.7° | 122.0° |
| N30 | C31 | C32 | C33 | 45.6° | 43.9° |
| N30 | C31 | C32 | C36 | 136.8° | 136.1° |
| N30 | C31 | C35 | C39 | 151.6° | 145.3° |
| N30 | C31 | C35 | H35 | 85.1° | 96.3° |
| C31 | N30 | C55 | O50 | 1.8° | 0.3° |
| C31 | N30 | C55 | C54 | 175.8° | 179.8° |
| C55 | N30 | C31 | C32 | 94.1° | 89.3° |
| C55 | N30 | C31 | C35 | 147.8° | 155.0° |
| C55 | N30 | C31 | H31 | 23.2° | 32.9° |
| N30 | C55 | C54 | N50 | 145.9° | 161.4° |
| N30 | C55 | O50 | C54 | 177.4° | 179.9° |
| N30 | C55 | C54 | C51 | 87.7° | 75.0° |
| N30 | C55 | C54 | H54 | 30.7° | 43.2° |
| HN30 | N30 | C31 | C32 | 85.9° | 91.0° |
| HN30 | N30 | C31 | C35 | 32.2° | 24.8° |
| HN30 | N30 | C31 | H31 | 156.8° | 146.8° |
| HN30 | N30 | C55 | O50 | 178.3° | 179.9° |
| HN30 | N30 | C55 | C54 | 4.1° | 0.0° |
| O30 | C35 | C31 | C32 | 91.8° | 91.8° |
| O30 | C35 | C31 | C39 | 116.1° | 118.2° |
| O30 | C35 | C31 | H35 | 120.7° | 123.4° |
| O30 | C35 | C31 | H31 | 150.3° | 149.1° |
| O30 | C35 | C39 | H35 | 120.4° | 123.5° |
| O30 | C35 | C39 | C36 | 97.0° | 91.8° |
| O30 | C35 | C39 | H39 | 23.0° | 27.1° |
| O30 | C35 | C39 | H39A | 143.0° | 149.2° |
| HO30 | O30 | C35 | C31 | 180.0° | 180.0° |
| HO30 | O30 | C35 | C39 | 63.6° | 67.1° |
| HO30 | O30 | C35 | H35 | 59.6° | 56.6° |
| C32 | C31 | C35 | H31 | 117.9° | 119.1° |
| C31 | C32 | C33 | C36 | 177.2° | 180.0° |
| C31 | C32 | C33 | C34 | 178.2° | 180.0° |
| C31 | C32 | C33 | H33 | 1.8° | 0.1° |
| C32 | C31 | C35 | C39 | 24.3° | 26.3° |
| C32 | C31 | C35 | H35 | 147.5° | 144.8° |
| C31 | C32 | C36 | C37 | 179.0° | 180.0° |
| C31 | C32 | C36 | C39 | 1.8° | 0.0° |
| C35 | C31 | C32 | C33 | 166.5° | 162.8° |
| C35 | C31 | C32 | C36 | 16.0° | 17.2° |
| C31 | C35 | C39 | H35 | 120.2° | 118.3° |
| C31 | C35 | C39 | C36 | 22.4° | 26.3° |
| C31 | C35 | C39 | H39 | 142.4° | 145.2° |
| C31 | C35 | C39 | H39A | 97.6° | 92.6° |
| H31 | C31 | C32 | C33 | 68.7° | 78.3° |
| H31 | C31 | C32 | C36 | 108.9° | 101.8° |
| H31 | C31 | C35 | C39 | 93.6° | 92.7° |
| H31 | C31 | C35 | H35 | 29.6° | 25.7° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C38 | 0.3° | 0.1° |
| C32 | C33 | C34 | H34 | 179.7° | 180.0° |
| C33 | C32 | C36 | C37 | 1.3° | 0.0° |
| C33 | C32 | C36 | C39 | 179.5° | 180.0° |
| C36 | C32 | C33 | C34 | 1.0° | 0.0° |
| C36 | C32 | C33 | H33 | 179.0° | 180.0° |
| C32 | C36 | C39 | C35 | 13.3° | 17.2° |
| C32 | C36 | C37 | C39 | 179.1° | 180.0° |
| C32 | C36 | C37 | C38 | 0.9° | 0.1° |
| C32 | C36 | C37 | H37 | 179.1° | 180.0° |
| C32 | C36 | C39 | H39 | 133.3° | 136.1° |
| C32 | C36 | C39 | H39A | 106.7° | 101.8° |
| C33 | C34 | C38 | H34 | 180.0° | 179.9° |
| C33 | C34 | C38 | C37 | 0.0° | 0.1° |
| C33 | C34 | C38 | H38 | 180.0° | 180.0° |
| H33 | C33 | C34 | C38 | 179.7° | 180.0° |
| H33 | C33 | C34 | H34 | 0.3° | 0.1° |
| C34 | C38 | C37 | C36 | 0.3° | 0.1° |
| C34 | C38 | C37 | H38 | 180.0° | 179.9° |
| C34 | C38 | C37 | H37 | 179.7° | 180.0° |
| H34 | C34 | C38 | C37 | 180.0° | 180.0° |
| H34 | C34 | C38 | H38 | 0.0° | 0.1° |
| C35 | C39 | C36 | C37 | 165.8° | 162.8° |
| C35 | C39 | C36 | H39 | 120.0° | 118.9° |
| C35 | C39 | C36 | H39A | 120.0° | 119.0° |
| C35 | C39 | H39 | H39A | 123.5° | 122.1° |
| H35 | C35 | C39 | C36 | 142.6° | 144.6° |
| H35 | C35 | C39 | H39 | 97.4° | 96.5° |
| H35 | C35 | C39 | H39A | 22.6° | 25.7° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | H38 | 179.7° | 180.0° |
| C37 | C36 | C39 | H39 | 45.8° | 43.9° |
| C37 | C36 | C39 | H39A | 74.2° | 78.2° |
| C39 | C36 | C37 | C38 | 180.0° | 179.9° |
| C39 | C36 | C37 | H37 | 0.0° | 0.0° |
| C36 | C39 | H39 | H39A | 123.5° | 122.1° |
| H37 | C37 | C38 | H38 | 0.3° | 0.1° |
| N60 | C40 | O40 | C41 | 179.0° | 179.9° |
| N60 | C40 | C41 | O41 | 30.1° | 180.0° |
| N60 | C40 | C41 | H41 | 89.9° | 60.0° |
| N60 | C40 | C41 | H41A | 150.1° | 59.9° |
| C40 | N60 | C60 | C61 | 140.9° | 85.0° |
| C40 | N60 | C60 | HN60 | 180.0° | 179.9° |
| C40 | N60 | C60 | C68 | 104.6° | 155.0° |
| C40 | N60 | C60 | H60 | 16.6° | 35.0° |
| O40 | C40 | C41 | O41 | 149.0° | 0.0° |
| O40 | C40 | C41 | H41 | 91.0° | 120.1° |
| O40 | C40 | C41 | H41A | 29.0° | 120.0° |
| O40 | C40 | N60 | C60 | 2.5° | 0.1° |
| O40 | C40 | N60 | HN60 | 177.4° | 180.0° |
| C40 | C41 | O41 | H41 | 120.0° | 120.0° |
| C40 | C41 | O41 | H41A | 120.0° | 120.0° |
| C40 | C41 | H41 | H41A | 118.1° | 120.0° |
| C40 | C41 | O41 | C42 | 172.1° | 180.0° |
| C41 | C40 | N60 | C60 | 178.4° | 180.0° |
| C41 | C40 | N60 | HN60 | 1.6° | 0.0° |
| O41 | C41 | H41 | H41A | 118.1° | 120.0° |
| C41 | O41 | C42 | C43 | 88.5° | 89.7° |
| C41 | O41 | C42 | C48 | 91.5° | 90.0° |
| H41 | C41 | O41 | C42 | 67.9° | 60.0° |
| H41A | C41 | O41 | C42 | 52.1° | 60.0° |
| O41 | C42 | C43 | C48 | 179.9° | 179.7° |
| O41 | C42 | C43 | C44 | 0.7° | 0.0° |
| O41 | C42 | C43 | C45 | 179.2° | 180.0° |
| O41 | C42 | C48 | C47 | 180.0° | 179.7° |
| O41 | C42 | C48 | C49 | 0.7° | 0.0° |
| C42 | C43 | C44 | C45 | 178.5° | 180.0° |
| C42 | C43 | C44 | H44 | 90.8° | 90.0° |
| C42 | C43 | C44 | H44A | 149.2° | 150.0° |
| C42 | C43 | C44 | H44B | 29.3° | 29.9° |
| C42 | C43 | C45 | C46 | 0.6° | 0.0° |
| C42 | C43 | C45 | H45 | 179.4° | 180.0° |
| C43 | C42 | C48 | C47 | 0.1° | 0.5° |
| C43 | C42 | C48 | C49 | 179.3° | 179.7° |
| C48 | C42 | C43 | C44 | 179.2° | 179.8° |
| C48 | C42 | C43 | C45 | 0.8° | 0.3° |
| C42 | C48 | C47 | C46 | 1.0° | 0.5° |
| C42 | C48 | C47 | C49 | 179.3° | 179.7° |
| C42 | C48 | C47 | H47 | 178.9° | 179.7° |
| C42 | C48 | C49 | H49 | 90.4° | 90.1° |
| C42 | C48 | C49 | H49A | 149.6° | 150.0° |
| C42 | C48 | C49 | H49B | 29.6° | 30.0° |
| C43 | C44 | H44 | H44A | 120.0° | 120.0° |
| C43 | C44 | H44 | H44B | 120.0° | 119.9° |
| C43 | C44 | H44A | H44B | 119.9° | 120.0° |
| C44 | C43 | C45 | C46 | 179.1° | 180.0° |
| C44 | C43 | C45 | H45 | 0.9° | 0.0° |
| C45 | C43 | C44 | H44 | 90.7° | 90.0° |
| C45 | C43 | C44 | H44A | 29.3° | 30.0° |
| C45 | C43 | C44 | H44B | 149.2° | 150.0° |
| C43 | C45 | C46 | H45 | 180.0° | 180.0° |
| C43 | C45 | C46 | C47 | 0.4° | 0.0° |
| C43 | C45 | C46 | H46 | 179.6° | 180.0° |
| H44 | C44 | H44A | H44B | 120.0° | 120.0° |
| C45 | C46 | C47 | H46 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 1.2° | 0.3° |
| C45 | C46 | C47 | H47 | 178.8° | 180.0° |
| H45 | C45 | C46 | C47 | 179.6° | 180.0° |
| H45 | C45 | C46 | H46 | 0.4° | 0.0° |
| C46 | C47 | C48 | H47 | 180.0° | 179.7° |
| C46 | C47 | C48 | C49 | 179.7° | 179.7° |
| H46 | C46 | C47 | C48 | 178.8° | 179.8° |
| H46 | C46 | C47 | H47 | 1.3° | 0.0° |
| C47 | C48 | C49 | H49 | 90.3° | 89.7° |
| C47 | C48 | C49 | H49A | 29.6° | 30.3° |
| C47 | C48 | C49 | H49B | 149.6° | 150.3° |
| H47 | C47 | C48 | C49 | 0.3° | 0.0° |
| C48 | C49 | H49 | H49A | 120.0° | 120.0° |
| C48 | C49 | H49 | H49B | 120.0° | 120.1° |
| C48 | C49 | H49A | H49B | 120.0° | 120.0° |
| H49 | C49 | H49A | H49B | 120.0° | 120.0° |
| N50 | C50 | S50 | H50 | 120.0° | 118.3° |
| N50 | C50 | S50 | H50A | 120.0° | 118.5° |
| N50 | C50 | H50 | H50A | 119.9° | 123.5° |
| C50 | N50 | C69 | C54 | 176.8° | 180.0° |
| N50 | C50 | S50 | C51 | 37.0° | 33.4° |
| C50 | N50 | C54 | C51 | 11.6° | 1.1° |
| C50 | N50 | C54 | C55 | 116.5° | 119.9° |
| C50 | N50 | C54 | H54 | 130.5° | 122.0° |
| C50 | N50 | C69 | O61 | 178.2° | 175.3° |
| C50 | N50 | C69 | C68 | 0.6° | 4.8° |
| S50 | C50 | H50 | H50A | 119.9° | 123.3° |
| S50 | C50 | N50 | C69 | 162.9° | 155.2° |
| S50 | C50 | N50 | C54 | 20.1° | 24.8° |
| C50 | S50 | C51 | C54 | 41.7° | 32.3° |
| C50 | S50 | C51 | C52 | 167.1° | 85.8° |
| C50 | S50 | C51 | C53 | 78.1° | 150.3° |
| H50 | C50 | N50 | C69 | 77.1° | 36.9° |
| H50 | C50 | N50 | C54 | 99.9° | 143.0° |
| H50 | C50 | S50 | C51 | 83.0° | 151.7° |
| H50A | C50 | N50 | C69 | 42.9° | 86.4° |
| H50A | C50 | N50 | C54 | 140.1° | 93.6° |
| H50A | C50 | S50 | C51 | 157.0° | 85.0° |
| C69 | N50 | C54 | C51 | 165.9° | 178.9° |
| C69 | N50 | C54 | C55 | 66.0° | 60.1° |
| C69 | N50 | C54 | H54 | 47.0° | 58.0° |
| N50 | C69 | C68 | C60 | 91.4° | 77.1° |
| N50 | C69 | C68 | O60 | 32.6° | 162.9° |
| N50 | C69 | O61 | C68 | 177.6° | 179.9° |
| N50 | C69 | C68 | H68 | 150.2° | 42.9° |
| N50 | C54 | C55 | O50 | 36.4° | 18.5° |
| N50 | C54 | C51 | S50 | 38.4° | 23.1° |
| N50 | C54 | C51 | C55 | 130.0° | 120.9° |
| N50 | C54 | C51 | H54 | 116.4° | 121.0° |
| N50 | C54 | C51 | C52 | 160.2° | 94.9° |
| N50 | C54 | C51 | C53 | 80.7° | 141.1° |
| N50 | C54 | C55 | H54 | 115.2° | 118.2° |
| C54 | N50 | C69 | O61 | 5.1° | 4.7° |
| C54 | N50 | C69 | C68 | 177.4° | 175.2° |
| O50 | C55 | C54 | C51 | 89.9° | 105.1° |
| O50 | C55 | C54 | H54 | 151.7° | 136.7° |
| S50 | C51 | C54 | C52 | 121.8° | 118.1° |
| S50 | C51 | C54 | C53 | 119.1° | 118.0° |
| S50 | C51 | C52 | C53 | 118.5° | 124.0° |
| S50 | C51 | C52 | H52 | 180.0° | 58.6° |
| S50 | C51 | C52 | H52A | 60.0° | 178.6° |
| S50 | C51 | C52 | H52B | 60.0° | 61.4° |
| S50 | C51 | C53 | H53 | 180.0° | 61.4° |
| S50 | C51 | C53 | H53A | 60.0° | 178.5° |
| S50 | C51 | C53 | H53B | 60.0° | 58.6° |
| S50 | C51 | C54 | C55 | 91.6° | 144.0° |
| S50 | C51 | C54 | H54 | 154.8° | 97.8° |
| C54 | C51 | C52 | C53 | 122.8° | 124.0° |
| C54 | C51 | C52 | H52 | 61.3° | 53.5° |
| C54 | C51 | C52 | H52A | 178.7° | 66.6° |
| C54 | C51 | C52 | H52B | 58.7° | 173.4° |
| C54 | C51 | C53 | H53 | 64.4° | 173.4° |
| C54 | C51 | C53 | H53A | 55.6° | 66.6° |
| C54 | C51 | C53 | H53B | 175.7° | 53.4° |
| C51 | C54 | C55 | H54 | 118.4° | 118.2° |
| C51 | C52 | H52 | H52A | 120.0° | 120.0° |
| C51 | C52 | H52 | H52B | 120.0° | 120.0° |
| C51 | C52 | H52A | H52B | 120.0° | 120.0° |
| C52 | C51 | C53 | H53 | 61.5° | 62.6° |
| C52 | C51 | C53 | H53A | 178.5° | 57.5° |
| C52 | C51 | C53 | H53B | 58.5° | 177.4° |
| C52 | C51 | C54 | C55 | 30.1° | 26.0° |
| C52 | C51 | C54 | H54 | 83.4° | 144.1° |
| C53 | C51 | C52 | H52 | 61.6° | 177.5° |
| C53 | C51 | C52 | H52A | 58.4° | 57.4° |
| C53 | C51 | C52 | H52B | 178.5° | 62.6° |
| C51 | C53 | H53 | H53A | 120.0° | 120.0° |
| C51 | C53 | H53 | H53B | 120.0° | 120.0° |
| C51 | C53 | H53A | H53B | 120.0° | 120.0° |
| C53 | C51 | C54 | C55 | 149.3° | 97.9° |
| C53 | C51 | C54 | H54 | 35.7° | 20.2° |
| H52 | C52 | H52A | H52B | 120.0° | 120.0° |
| H53 | C53 | H53A | H53B | 119.9° | 120.0° |
| C61 | C60 | N60 | C68 | 114.5° | 120.0° |
| C61 | C60 | N60 | H60 | 124.3° | 120.0° |
| C61 | C60 | C68 | H60 | 124.6° | 120.0° |
| C61 | C60 | N60 | HN60 | 39.1° | 95.0° |
| C61 | C60 | C68 | O60 | 127.3° | 59.5° |
| C60 | C61 | C62 | H61 | 120.0° | 120.0° |
| C60 | C61 | C62 | H61A | 120.0° | 120.0° |
| C60 | C61 | H61 | H61A | 122.0° | 120.0° |
| C60 | C61 | C62 | C67 | 72.4° | 90.3° |
| C60 | C61 | C62 | C63 | 105.1° | 90.0° |
| C61 | C60 | C68 | C69 | 108.6° | 179.5° |
| C61 | C60 | C68 | H68 | 9.7° | 60.5° |
| N60 | C60 | C68 | H60 | 122.6° | 120.0° |
| N60 | C60 | C68 | O60 | 14.5° | 60.5° |
| N60 | C60 | C61 | C62 | 62.5° | 65.0° |
| N60 | C60 | C61 | H61 | 57.5° | 55.0° |
| N60 | C60 | C61 | H61A | 177.5° | 175.0° |
| N60 | C60 | C68 | C69 | 138.6° | 59.5° |
| N60 | C60 | C68 | H68 | 103.1° | 179.5° |
| C68 | C60 | N60 | HN60 | 75.4° | 25.0° |
| C60 | C68 | O60 | C69 | 123.4° | 120.0° |
| C60 | C68 | O60 | H68 | 118.4° | 120.0° |
| C60 | C68 | O60 | HO60 | 180.0° | 60.0° |
| C68 | C60 | C61 | C62 | 179.6° | 175.0° |
| C68 | C60 | C61 | H61 | 59.6° | 65.0° |
| C68 | C60 | C61 | H61A | 60.4° | 55.0° |
| C60 | C68 | C69 | O61 | 86.3° | 102.9° |
| C60 | C68 | C69 | H68 | 118.5° | 120.0° |
| H60 | C60 | N60 | HN60 | 163.4° | 145.0° |
| H60 | C60 | C68 | O60 | 108.1° | 179.6° |
| H60 | C60 | C61 | C62 | 59.6° | 55.0° |
| H60 | C60 | C61 | H61 | 179.6° | 175.0° |
| H60 | C60 | C61 | H61A | 60.4° | 65.0° |
| H60 | C60 | C68 | C69 | 16.0° | 60.5° |
| H60 | C60 | C68 | H68 | 134.3° | 59.5° |
| O60 | C68 | C69 | O61 | 149.7° | 17.1° |
| O60 | C68 | C69 | H68 | 117.6° | 120.0° |
| HO60 | O60 | C68 | C69 | 56.6° | 60.0° |
| HO60 | O60 | C68 | H68 | 61.6° | 180.0° |
| C62 | C61 | H61 | H61A | 122.0° | 120.0° |
| C61 | C62 | C67 | C63 | 177.4° | 179.7° |
| C61 | C62 | C63 | C64 | 178.1° | 180.0° |
| C61 | C62 | C63 | H63 | 1.9° | 0.1° |
| C61 | C62 | C67 | C66 | 177.0° | 179.8° |
| C61 | C62 | C67 | H67 | 3.0° | 0.2° |
| H61 | C61 | C62 | C67 | 167.6° | 149.7° |
| H61 | C61 | C62 | C63 | 14.9° | 29.9° |
| H61A | C61 | C62 | C67 | 47.6° | 29.7° |
| H61A | C61 | C62 | C63 | 135.0° | 149.9° |
| O61 | C69 | C68 | H68 | 32.1° | 137.1° |
| C67 | C62 | C63 | C64 | 0.8° | 0.4° |
| C67 | C62 | C63 | H63 | 179.2° | 179.8° |
| C62 | C67 | C66 | C65 | 1.1° | 0.5° |
| C62 | C67 | C66 | H67 | 180.0° | 179.5° |
| C62 | C67 | C66 | H66 | 178.9° | 179.6° |
| C62 | C63 | C64 | H63 | 180.0° | 179.9° |
| C62 | C63 | C64 | C65 | 1.2° | 0.0° |
| C62 | C63 | C64 | H64 | 178.8° | 179.9° |
| C63 | C62 | C67 | C66 | 0.4° | 0.6° |
| C63 | C62 | C67 | H67 | 179.6° | 179.9° |
| C63 | C64 | C65 | H64 | 180.0° | 179.9° |
| C63 | C64 | C65 | C66 | 0.4° | 0.1° |
| C63 | C64 | C65 | H65 | 179.6° | 180.0° |
| H63 | C63 | C64 | C65 | 178.8° | 179.9° |
| H63 | C63 | C64 | H64 | 1.2° | 0.0° |
| C64 | C65 | C66 | H65 | 180.0° | 180.0° |
| C64 | C65 | C66 | C67 | 0.7° | 0.2° |
| C64 | C65 | C66 | H66 | 179.3° | 179.9° |
| H64 | C64 | C65 | C66 | 179.5° | 180.0° |
| H64 | C64 | C65 | H65 | 0.5° | 0.0° |
| C65 | C66 | C67 | H66 | 180.0° | 179.9° |
| C65 | C66 | C67 | H67 | 178.9° | 180.0° |
| H65 | C65 | C66 | C67 | 179.3° | 179.8° |
| H65 | C65 | C66 | H66 | 0.7° | 0.1° |
| H66 | C66 | C67 | H67 | 1.1° | 0.1° |
