KYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O56 | C54 | doub | 1.24Å | 1.23Å | |
| C54 | N53 | sing | 1.35Å | 1.34Å | |
| C54 | N55 | sing | 1.35Å | 1.33Å | |
| N55 | C50 | sing | 1.45Å | 1.44Å | |
| N55 | HN55 | sing | 0.86Å | 1.00Å | |
| C50 | C49 | sing | 1.55Å | 1.53Å | |
| C50 | C51 | sing | 1.53Å | 1.52Å | |
| C50 | H50 | sing | 0.99Å | 1.10Å | |
| C51 | S52 | sing | 1.79Å | 1.77Å | |
| C51 | H511 | sing | 0.99Å | 1.10Å | |
| C51 | H512 | sing | 0.99Å | 1.10Å | |
| S52 | C48 | sing | 1.82Å | 1.78Å | |
| N53 | C49 | sing | 1.45Å | 1.45Å | |
| N53 | HN53 | sing | 0.86Å | 1.00Å | |
| C49 | C48 | sing | 1.57Å | 1.53Å | |
| C49 | H49 | sing | 0.99Å | 1.10Å | |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C48 | H48 | sing | 1.00Å | 1.10Å | |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C47 | H471 | sing | 0.98Å | 1.10Å | |
| C47 | H472 | sing | 0.98Å | 1.10Å | |
| C46 | C45 | sing | 1.54Å | 1.53Å | |
| C46 | H461 | sing | 0.98Å | 1.10Å | |
| C46 | H462 | sing | 0.98Å | 1.10Å | |
| C45 | C40 | sing | 1.53Å | 1.54Å | |
| C45 | H451 | sing | 0.98Å | 1.10Å | |
| C45 | H452 | sing | 0.98Å | 1.10Å | |
| C40 | C39 | sing | 1.52Å | 1.52Å | |
| C40 | H401 | sing | 0.98Å | 1.10Å | |
| C40 | H402 | sing | 0.98Å | 1.10Å | |
| C39 | O41 | doub | 1.23Å | 1.23Å | |
| C39 | N19 | sing | 1.37Å | 1.34Å | |
| N19 | C21 | sing | 1.42Å | 1.36Å | |
| N19 | HN19 | sing | 0.88Å | 1.00Å | |
| C21 | C20 | doub | 1.39Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.27Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | H22 | sing | 0.94Å | 1.08Å | |
| C23 | C33 | sing | 1.39Å | 1.27Å | Aromatic |
| C23 | H23 | sing | 0.94Å | 1.08Å | |
| C20 | C24 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | H20 | sing | 0.94Å | 1.08Å | |
| C24 | C33 | doub | 1.39Å | 1.36Å | Aromatic |
| C24 | H24 | sing | 0.94Å | 1.08Å | |
| C33 | S30 | sing | 1.77Å | 1.60Å | |
| S30 | N26 | sing | 1.62Å | 1.65Å | |
| S30 | O32 | doub | 1.44Å | 1.48Å | |
| S30 | O31 | doub | 1.44Å | 1.48Å | |
| N26 | RU1 | sing | 2.12Å | 2.17Å | |
| N26 | C28 | sing | 1.46Å | 1.49Å | |
| RU1 | C10 | sing | 2.18Å | 2.18Å | |
| RU1 | N27 | sing | 2.10Å | 2.12Å | |
| RU1 | C9 | sing | 2.19Å | 2.17Å | |
| RU1 | C5 | sing | 2.19Å | 2.17Å | |
| RU1 | C8 | sing | 2.20Å | 2.18Å | |
| RU1 | CL2 | sing | 2.40Å | 2.31Å | |
| RU1 | C6 | sing | 2.20Å | 2.17Å | |
| RU1 | C7 | sing | 2.20Å | 2.17Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | |
| C6 | H6 | sing | 0.94Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | |
| C7 | H7 | sing | 0.94Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | |
| C8 | H8 | sing | 0.94Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.49Å | |
| C9 | H9 | sing | 0.94Å | 1.10Å | |
| C10 | C5 | doub | 1.38Å | 1.39Å | |
| C10 | H10 | sing | 0.94Å | 1.10Å | |
| C5 | H5 | sing | 0.94Å | 1.10Å | |
| C28 | C29 | sing | 1.50Å | 1.54Å | |
| C28 | H281 | sing | 0.97Å | 1.10Å | |
| C28 | H282 | sing | 0.97Å | 1.10Å | |
| C29 | N27 | sing | 1.44Å | 1.46Å | |
| C29 | H291 | sing | 0.96Å | 1.10Å | |
| C29 | H292 | sing | 0.96Å | 1.10Å | |
| N27 | HN27 | sing | 0.88Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O56 | C54 | N53 | 126.7° | 126.0° |
| O56 | C54 | N55 | 125.7° | 126.0° |
| N53 | C54 | N55 | 107.7° | 108.0° |
| C54 | N53 | C49 | 113.7° | 113.6° |
| C54 | N53 | HN53 | 123.1° | 121.6° |
| C54 | N55 | C50 | 113.6° | 113.3° |
| C54 | N55 | HN55 | 123.2° | 122.2° |
| C50 | N55 | HN55 | 123.2° | 124.5° |
| N55 | C50 | C49 | 103.1° | 102.7° |
| N55 | C50 | C51 | 112.4° | 113.1° |
| N55 | C50 | H50 | 111.2° | 110.2° |
| C49 | C50 | C51 | 107.7° | 109.4° |
| C49 | C50 | H50 | 115.6° | 110.7° |
| C50 | C49 | N53 | 101.9° | 102.1° |
| C50 | C49 | C48 | 107.5° | 108.1° |
| C50 | C49 | H49 | 117.4° | 110.2° |
| C51 | C50 | H50 | 106.8° | 110.5° |
| C50 | C51 | S52 | 106.5° | 106.5° |
| C50 | C51 | H511 | 110.5° | 110.4° |
| C50 | C51 | H512 | 111.1° | 110.4° |
| S52 | C51 | H511 | 110.5° | 110.5° |
| S52 | C51 | H512 | 111.1° | 110.5° |
| C51 | S52 | C48 | 87.4° | 90.2° |
| H511 | C51 | H512 | 107.2° | 108.6° |
| S52 | C48 | C49 | 105.4° | 102.7° |
| S52 | C48 | C47 | 112.2° | 112.2° |
| S52 | C48 | H48 | 112.3° | 107.7° |
| C49 | N53 | HN53 | 123.1° | 124.8° |
| N53 | C49 | C48 | 114.7° | 116.4° |
| N53 | C49 | H49 | 110.5° | 109.6° |
| C48 | C49 | H49 | 105.2° | 110.1° |
| C49 | C48 | C47 | 114.5° | 118.7° |
| C49 | C48 | H48 | 109.9° | 107.4° |
| C47 | C48 | H48 | 102.7° | 107.6° |
| C48 | C47 | C46 | 113.8° | 116.4° |
| C48 | C47 | H471 | 108.1° | 108.2° |
| C48 | C47 | H472 | 107.1° | 108.2° |
| C46 | C47 | H471 | 108.1° | 108.3° |
| C46 | C47 | H472 | 107.1° | 108.3° |
| C47 | C46 | C45 | 113.7° | 114.7° |
| C47 | C46 | H461 | 108.1° | 108.8° |
| C47 | C46 | H462 | 107.1° | 108.9° |
| H471 | C47 | H472 | 112.9° | 107.1° |
| C45 | C46 | H461 | 108.1° | 108.4° |
| C45 | C46 | H462 | 107.1° | 108.5° |
| C46 | C45 | C40 | 112.0° | 116.7° |
| C46 | C45 | H451 | 108.6° | 108.4° |
| C46 | C45 | H452 | 108.1° | 107.9° |
| H461 | C46 | H462 | 112.8° | 107.2° |
| C40 | C45 | H451 | 108.6° | 108.1° |
| C40 | C45 | H452 | 108.1° | 108.4° |
| C45 | C40 | C39 | 111.9° | 114.0° |
| C45 | C40 | H401 | 108.7° | 108.4° |
| C45 | C40 | H402 | 108.1° | 109.1° |
| H451 | C45 | H452 | 111.4° | 107.0° |
| C39 | C40 | H401 | 108.7° | 108.3° |
| C39 | C40 | H402 | 108.1° | 109.3° |
| C40 | C39 | O41 | 117.3° | 120.7° |
| C40 | C39 | N19 | 119.5° | 115.8° |
| H401 | C40 | H402 | 111.4° | 107.3° |
| O41 | C39 | N19 | 123.1° | 123.5° |
| C39 | N19 | C21 | 120.1° | 132.2° |
| C39 | N19 | HN19 | 120.0° | 115.1° |
| C21 | N19 | HN19 | 120.0° | 112.6° |
| N19 | C21 | C20 | 123.6° | 117.0° |
| N19 | C21 | C22 | 119.2° | 124.5° |
| C20 | C21 | C22 | 117.2° | 118.4° |
| C21 | C20 | C24 | 119.6° | 120.9° |
| C21 | C20 | H20 | 120.2° | 119.7° |
| C21 | C22 | C23 | 123.6° | 120.8° |
| C21 | C22 | H22 | 118.2° | 119.8° |
| C23 | C22 | H22 | 118.2° | 119.4° |
| C22 | C23 | C33 | 121.5° | 120.1° |
| C22 | C23 | H23 | 119.2° | 119.9° |
| C33 | C23 | H23 | 119.3° | 120.1° |
| C23 | C33 | C24 | 117.1° | 119.7° |
| C23 | C33 | S30 | 120.4° | 120.1° |
| C24 | C20 | H20 | 120.2° | 119.4° |
| C20 | C24 | C33 | 121.1° | 120.0° |
| C20 | C24 | H24 | 119.4° | 119.7° |
| C33 | C24 | H24 | 119.5° | 120.3° |
| C24 | C33 | S30 | 122.4° | 120.2° |
| C33 | S30 | N26 | 104.8° | 108.8° |
| C33 | S30 | O32 | 109.1° | 108.3° |
| C33 | S30 | O31 | 111.8° | 107.5° |
| N26 | S30 | O32 | 113.4° | 107.2° |
| N26 | S30 | O31 | 107.6° | 107.3° |
| S30 | N26 | RU1 | 120.4° | 118.7° |
| S30 | N26 | C28 | 108.6° | 123.6° |
| O32 | S30 | O31 | 110.1° | 117.5° |
| RU1 | N26 | C28 | 109.7° | 111.8° |
| N26 | RU1 | C10 | 121.3° | 113.9° |
| N26 | RU1 | N27 | 79.3° | 78.1° |
| N26 | RU1 | C9 | 161.2° | 148.3° |
| N26 | RU1 | C5 | 95.2° | 95.2° |
| N26 | RU1 | C8 | 154.2° | 168.0° |
| N26 | RU1 | CL2 | 91.3° | 88.3° |
| N26 | RU1 | C6 | 93.8° | 102.9° |
| N26 | RU1 | C7 | 117.7° | 131.7° |
| N26 | C28 | C29 | 112.5° | 112.0° |
| N26 | C28 | H281 | 108.5° | 109.2° |
| N26 | C28 | H282 | 107.8° | 109.2° |
| C10 | RU1 | N27 | 90.5° | 95.4° |
| C10 | RU1 | C9 | 40.0° | 36.7° |
| C10 | RU1 | C5 | 37.2° | 36.7° |
| C10 | RU1 | C8 | 69.4° | 66.0° |
| C10 | RU1 | CL2 | 144.5° | 157.3° |
| C10 | RU1 | C6 | 67.4° | 66.0° |
| C10 | RU1 | C7 | 80.6° | 77.9° |
| RU1 | C10 | C9 | 69.9° | 71.8° |
| RU1 | C10 | C5 | 71.3° | 71.7° |
| RU1 | C10 | H10 | 154.9° | 128.5° |
| N27 | RU1 | C9 | 96.6° | 91.1° |
| N27 | RU1 | C5 | 112.8° | 123.8° |
| N27 | RU1 | C8 | 125.8° | 113.9° |
| N27 | RU1 | CL2 | 81.6° | 84.7° |
| N27 | RU1 | C6 | 149.3° | 160.3° |
| N27 | RU1 | C7 | 163.0° | 149.8° |
| RU1 | N27 | C29 | 106.2° | 107.0° |
| RU1 | N27 | HN27 | 110.6° | 110.1° |
| C9 | RU1 | C5 | 69.3° | 66.1° |
| C9 | RU1 | C8 | 37.2° | 36.6° |
| C9 | RU1 | CL2 | 106.3° | 120.6° |
| C9 | RU1 | C6 | 80.3° | 77.8° |
| C9 | RU1 | C7 | 67.3° | 65.8° |
| RU1 | C9 | C8 | 71.6° | 72.3° |
| RU1 | C9 | C10 | 70.1° | 71.5° |
| RU1 | C9 | H9 | 155.0° | 128.9° |
| C5 | RU1 | C8 | 80.9° | 77.8° |
| C5 | RU1 | CL2 | 165.0° | 151.4° |
| C5 | RU1 | C6 | 37.4° | 36.7° |
| C5 | RU1 | C7 | 67.8° | 65.9° |
| RU1 | C5 | C6 | 71.2° | 72.1° |
| RU1 | C5 | C10 | 71.5° | 71.6° |
| RU1 | C5 | H5 | 155.0° | 128.7° |
| C8 | RU1 | CL2 | 87.3° | 93.2° |
| C8 | RU1 | C6 | 67.6° | 65.7° |
| C8 | RU1 | C7 | 37.3° | 36.4° |
| RU1 | C8 | C7 | 71.2° | 71.8° |
| RU1 | C8 | C9 | 71.2° | 71.1° |
| RU1 | C8 | H8 | 155.2° | 129.0° |
| CL2 | RU1 | C6 | 128.8° | 114.9° |
| CL2 | RU1 | C7 | 97.2° | 90.7° |
| C6 | RU1 | C7 | 37.3° | 36.5° |
| RU1 | C6 | C5 | 71.4° | 71.2° |
| RU1 | C6 | C7 | 71.4° | 72.0° |
| RU1 | C6 | H6 | 155.5° | 128.9° |
| RU1 | C7 | C6 | 71.3° | 71.5° |
| RU1 | C7 | C8 | 71.4° | 71.8° |
| RU1 | C7 | H7 | 155.3° | 129.4° |
| C5 | C6 | C7 | 121.2° | 120.1° |
| C5 | C6 | H6 | 116.4° | 120.0° |
| C6 | C5 | C10 | 120.3° | 119.9° |
| C6 | C5 | H5 | 116.9° | 119.9° |
| C7 | C6 | H6 | 116.4° | 119.9° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H7 | 116.7° | 120.0° |
| C8 | C7 | H7 | 116.6° | 120.0° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C7 | C8 | H8 | 116.8° | 120.0° |
| C9 | C8 | H8 | 116.9° | 120.1° |
| C8 | C9 | C10 | 119.2° | 120.1° |
| C8 | C9 | H9 | 117.0° | 119.9° |
| C10 | C9 | H9 | 117.8° | 119.9° |
| C9 | C10 | C5 | 118.4° | 120.0° |
| C9 | C10 | H10 | 118.2° | 120.1° |
| C5 | C10 | H10 | 117.4° | 120.0° |
| C10 | C5 | H5 | 116.7° | 120.1° |
| C29 | C28 | H281 | 108.4° | 109.5° |
| C29 | C28 | H282 | 107.8° | 109.4° |
| C28 | C29 | N27 | 107.1° | 111.2° |
| C28 | C29 | H291 | 110.3° | 110.0° |
| C28 | C29 | H292 | 110.8° | 110.0° |
| H281 | C28 | H282 | 111.9° | 107.4° |
| N27 | C29 | H291 | 110.3° | 110.8° |
| N27 | C29 | H292 | 110.8° | 110.9° |
| C29 | N27 | HN27 | 110.6° | 114.5° |
| H291 | C29 | H292 | 107.7° | 103.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O56 | C54 | N53 | N55 | 178.9° | 179.7° |
| O56 | C54 | N55 | C50 | 179.8° | 177.8° |
| O56 | C54 | N55 | HN55 | 0.1° | 2.2° |
| O56 | C54 | N53 | C49 | 180.0° | 178.5° |
| O56 | C54 | N53 | HN53 | 0.0° | 0.5° |
| N53 | C54 | N55 | C50 | 1.3° | 2.5° |
| N53 | C54 | N55 | HN55 | 178.8° | 177.5° |
| C54 | N53 | C49 | C50 | 0.5° | 3.9° |
| C54 | N53 | C49 | HN53 | 180.0° | 179.0° |
| C54 | N53 | C49 | C48 | 115.3° | 121.3° |
| C54 | N53 | C49 | H49 | 126.0° | 112.9° |
| C54 | N55 | C50 | HN55 | 180.0° | 180.0° |
| C54 | N55 | C50 | C49 | 0.9° | 4.7° |
| C54 | N55 | C50 | C51 | 114.8° | 113.0° |
| C54 | N55 | C50 | H50 | 125.4° | 122.7° |
| N55 | C54 | N53 | C49 | 1.1° | 1.1° |
| N55 | C54 | N53 | HN53 | 178.9° | 179.8° |
| N55 | C50 | C49 | C51 | 119.1° | 120.4° |
| N55 | C50 | C49 | H50 | 121.6° | 117.6° |
| N55 | C50 | C51 | H50 | 122.3° | 124.1° |
| N55 | C50 | C51 | S52 | 82.1° | 89.1° |
| N55 | C50 | C51 | H511 | 157.9° | 30.8° |
| N55 | C50 | C51 | H512 | 39.0° | 150.9° |
| N55 | C50 | C49 | N53 | 0.2° | 4.8° |
| N55 | C50 | C49 | C48 | 121.2° | 128.1° |
| N55 | C50 | C49 | H49 | 120.6° | 111.6° |
| HN55 | N55 | C50 | C49 | 179.1° | 175.3° |
| HN55 | N55 | C50 | C51 | 65.1° | 67.0° |
| HN55 | N55 | C50 | H50 | 54.6° | 57.3° |
| C49 | C50 | C51 | H50 | 124.8° | 122.2° |
| C49 | C50 | C51 | S52 | 30.8° | 24.6° |
| C49 | C50 | C51 | H511 | 89.2° | 144.6° |
| C49 | C50 | C51 | H512 | 151.9° | 95.3° |
| C50 | C49 | C48 | S52 | 33.9° | 35.8° |
| C50 | C49 | N53 | C48 | 115.8° | 117.4° |
| C50 | C49 | N53 | H49 | 125.5° | 116.8° |
| C50 | C49 | N53 | HN53 | 179.5° | 177.1° |
| C50 | C49 | C48 | H49 | 125.8° | 120.4° |
| C50 | C49 | C48 | C47 | 157.7° | 160.2° |
| C50 | C49 | C48 | H48 | 87.3° | 77.7° |
| C50 | C51 | S52 | H511 | 120.0° | 119.9° |
| C50 | C51 | S52 | H512 | 121.1° | 119.9° |
| C50 | C51 | H511 | H512 | 121.2° | 121.2° |
| C50 | C51 | S52 | C48 | 44.4° | 40.8° |
| C51 | C50 | C49 | N53 | 118.8° | 115.5° |
| C51 | C50 | C49 | C48 | 2.1° | 7.7° |
| C51 | C50 | C49 | H49 | 120.4° | 128.1° |
| H50 | C50 | C51 | S52 | 155.6° | 146.8° |
| H50 | C50 | C51 | H511 | 35.6° | 93.3° |
| H50 | C50 | C51 | H512 | 83.2° | 26.8° |
| H50 | C50 | C49 | N53 | 121.8° | 122.4° |
| H50 | C50 | C49 | C48 | 117.2° | 114.3° |
| H50 | C50 | C49 | H49 | 1.0° | 6.0° |
| S52 | C51 | H511 | H512 | 121.2° | 121.3° |
| C51 | S52 | C48 | C49 | 45.3° | 44.2° |
| C51 | S52 | C48 | C47 | 170.5° | 172.7° |
| C51 | S52 | C48 | H48 | 74.4° | 69.0° |
| H511 | C51 | S52 | C48 | 75.6° | 160.7° |
| H512 | C51 | S52 | C48 | 165.6° | 79.1° |
| S52 | C48 | C49 | N53 | 78.6° | 78.4° |
| S52 | C48 | C49 | C47 | 123.8° | 124.4° |
| S52 | C48 | C49 | H48 | 121.2° | 113.4° |
| S52 | C48 | C49 | H49 | 159.7° | 156.2° |
| S52 | C48 | C47 | H48 | 120.8° | 118.3° |
| S52 | C48 | C47 | C46 | 78.6° | 76.1° |
| S52 | C48 | C47 | H471 | 41.4° | 161.7° |
| S52 | C48 | C47 | H472 | 163.2° | 45.9° |
| N53 | C49 | C48 | H49 | 121.6° | 125.5° |
| N53 | C49 | C48 | C47 | 45.2° | 46.0° |
| N53 | C49 | C48 | H48 | 160.2° | 168.2° |
| HN53 | N53 | C49 | C48 | 64.7° | 59.7° |
| HN53 | N53 | C49 | H49 | 54.0° | 66.1° |
| C49 | C48 | C47 | H48 | 119.1° | 122.1° |
| C49 | C48 | C47 | C46 | 161.3° | 164.2° |
| C49 | C48 | C47 | H471 | 78.7° | 42.1° |
| C49 | C48 | C47 | H472 | 43.2° | 73.7° |
| H49 | C49 | C48 | C47 | 76.5° | 79.4° |
| H49 | C49 | C48 | H48 | 38.5° | 42.7° |
| C48 | C47 | C46 | H471 | 120.0° | 122.1° |
| C48 | C47 | C46 | H472 | 118.1° | 122.0° |
| C48 | C47 | H471 | H472 | 118.3° | 116.4° |
| C48 | C47 | C46 | C45 | 179.4° | 172.6° |
| C48 | C47 | C46 | H461 | 59.4° | 65.7° |
| C48 | C47 | C46 | H462 | 62.5° | 50.8° |
| H48 | C48 | C47 | C46 | 42.2° | 42.1° |
| H48 | C48 | C47 | H471 | 162.2° | 80.0° |
| H48 | C48 | C47 | H472 | 75.9° | 164.2° |
| C46 | C47 | H471 | H472 | 118.2° | 116.6° |
| C47 | C46 | C45 | H461 | 120.0° | 121.8° |
| C47 | C46 | C45 | H462 | 118.1° | 122.0° |
| C47 | C46 | H461 | H462 | 118.2° | 117.7° |
| C47 | C46 | C45 | C40 | 178.5° | 170.3° |
| C47 | C46 | C45 | H451 | 61.5° | 48.0° |
| C47 | C46 | C45 | H452 | 59.6° | 67.5° |
| H471 | C47 | C46 | C45 | 60.6° | 50.5° |
| H471 | C47 | C46 | H461 | 179.4° | 172.1° |
| H471 | C47 | C46 | H462 | 57.5° | 71.3° |
| H472 | C47 | C46 | C45 | 61.3° | 65.3° |
| H472 | C47 | C46 | H461 | 58.7° | 56.3° |
| H472 | C47 | C46 | H462 | 179.4° | 172.9° |
| C45 | C46 | H461 | H462 | 118.3° | 117.0° |
| C46 | C45 | C40 | H451 | 120.0° | 122.4° |
| C46 | C45 | C40 | H452 | 118.9° | 122.0° |
| C46 | C45 | H451 | H452 | 118.9° | 116.2° |
| C46 | C45 | C40 | C39 | 64.7° | 74.3° |
| C46 | C45 | C40 | H401 | 55.3° | 164.9° |
| C46 | C45 | C40 | H402 | 176.3° | 48.3° |
| H461 | C46 | C45 | C40 | 58.4° | 67.9° |
| H461 | C46 | C45 | H451 | 178.5° | 169.8° |
| H461 | C46 | C45 | H452 | 60.5° | 54.3° |
| H462 | C46 | C45 | C40 | 63.4° | 48.2° |
| H462 | C46 | C45 | H451 | 56.6° | 74.0° |
| H462 | C46 | C45 | H452 | 177.7° | 170.4° |
| C40 | C45 | H451 | H452 | 118.9° | 116.5° |
| C45 | C40 | C39 | H401 | 120.0° | 120.8° |
| C45 | C40 | C39 | H402 | 119.0° | 122.5° |
| C45 | C40 | H401 | H402 | 119.0° | 117.8° |
| C45 | C40 | C39 | O41 | 47.0° | 91.1° |
| C45 | C40 | C39 | N19 | 130.7° | 91.0° |
| H451 | C45 | C40 | C39 | 175.2° | 48.1° |
| H451 | C45 | C40 | H401 | 64.8° | 72.6° |
| H451 | C45 | C40 | H402 | 56.3° | 170.7° |
| H452 | C45 | C40 | C39 | 54.2° | 163.8° |
| H452 | C45 | C40 | H401 | 174.2° | 43.0° |
| H452 | C45 | C40 | H402 | 64.8° | 73.7° |
| C39 | C40 | H401 | H402 | 119.0° | 118.0° |
| C40 | C39 | O41 | N19 | 177.5° | 177.8° |
| C40 | C39 | N19 | C21 | 176.2° | 174.4° |
| C40 | C39 | N19 | HN19 | 3.8° | 4.2° |
| H401 | C40 | C39 | O41 | 166.9° | 29.8° |
| H401 | C40 | C39 | N19 | 10.7° | 148.2° |
| H402 | C40 | C39 | O41 | 72.0° | 146.5° |
| H402 | C40 | C39 | N19 | 110.4° | 31.5° |
| O41 | C39 | N19 | C21 | 1.3° | 7.7° |
| O41 | C39 | N19 | HN19 | 178.7° | 173.7° |
| C39 | N19 | C21 | HN19 | 180.0° | 178.6° |
| C39 | N19 | C21 | C20 | 127.2° | 167.3° |
| C39 | N19 | C21 | C22 | 53.1° | 15.9° |
| N19 | C21 | C20 | C22 | 179.7° | 177.0° |
| N19 | C21 | C22 | C23 | 179.6° | 178.8° |
| N19 | C21 | C22 | H22 | 0.4° | 2.2° |
| N19 | C21 | C20 | C24 | 179.9° | 179.4° |
| N19 | C21 | C20 | H20 | 0.2° | 2.7° |
| HN19 | N19 | C21 | C20 | 52.8° | 14.1° |
| HN19 | N19 | C21 | C22 | 126.9° | 162.7° |
| C20 | C21 | C22 | C23 | 0.7° | 2.1° |
| C20 | C21 | C22 | H22 | 179.3° | 178.9° |
| C21 | C20 | C24 | H20 | 180.0° | 177.9° |
| C21 | C20 | C24 | C33 | 0.5° | 1.2° |
| C21 | C20 | C24 | H24 | 179.5° | 178.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.0° |
| C21 | C22 | C23 | C33 | 1.1° | 0.6° |
| C21 | C22 | C23 | H23 | 178.9° | 178.8° |
| C22 | C21 | C20 | C24 | 0.4° | 2.4° |
| C22 | C21 | C20 | H20 | 179.6° | 179.7° |
| C22 | C23 | C33 | H23 | 180.0° | 179.4° |
| C22 | C23 | C33 | C24 | 1.2° | 0.7° |
| C22 | C23 | C33 | S30 | 178.6° | 179.8° |
| H22 | C22 | C23 | C33 | 178.9° | 179.6° |
| H22 | C22 | C23 | H23 | 1.1° | 0.2° |
| C23 | C33 | C24 | C20 | 0.9° | 0.3° |
| C23 | C33 | C24 | S30 | 177.4° | 179.2° |
| C23 | C33 | C24 | H24 | 179.1° | 179.7° |
| C23 | C33 | S30 | N26 | 80.6° | 39.7° |
| C23 | C33 | S30 | O32 | 157.7° | 155.9° |
| C23 | C33 | S30 | O31 | 35.7° | 76.1° |
| H23 | C23 | C33 | C24 | 178.8° | 179.9° |
| H23 | C23 | C33 | S30 | 1.4° | 0.8° |
| C20 | C24 | C33 | H24 | 180.0° | 180.0° |
| C20 | C24 | C33 | S30 | 178.3° | 179.5° |
| H20 | C20 | C24 | C33 | 179.5° | 179.2° |
| H20 | C20 | C24 | H24 | 0.5° | 0.9° |
| C24 | C33 | S30 | N26 | 96.7° | 141.1° |
| C24 | C33 | S30 | O32 | 25.1° | 25.0° |
| C24 | C33 | S30 | O31 | 147.0° | 103.0° |
| H24 | C24 | C33 | S30 | 1.7° | 0.5° |
| C33 | S30 | N26 | O32 | 118.9° | 116.9° |
| C33 | S30 | N26 | O31 | 119.1° | 116.1° |
| C33 | S30 | O32 | O31 | 123.0° | 122.0° |
| C33 | S30 | N26 | RU1 | 177.0° | 146.9° |
| C33 | S30 | N26 | C28 | 55.4° | 62.4° |
| N26 | S30 | O32 | O31 | 120.6° | 120.8° |
| S30 | N26 | RU1 | C28 | 127.1° | 153.9° |
| S30 | N26 | RU1 | C10 | 163.5° | 137.4° |
| S30 | N26 | RU1 | N27 | 112.5° | 131.9° |
| S30 | N26 | RU1 | C9 | 168.6° | 155.8° |
| S30 | N26 | RU1 | C5 | 135.2° | 104.6° |
| S30 | N26 | RU1 | C8 | 55.3° | 50.7° |
| S30 | N26 | RU1 | CL2 | 31.3° | 47.0° |
| S30 | N26 | RU1 | C6 | 97.7° | 68.2° |
| S30 | N26 | RU1 | C7 | 67.6° | 42.4° |
| S30 | N26 | C28 | C29 | 144.3° | 150.0° |
| S30 | N26 | C28 | H281 | 24.3° | 88.6° |
| S30 | N26 | C28 | H282 | 97.0° | 28.6° |
| O32 | S30 | N26 | RU1 | 64.1° | 96.2° |
| O32 | S30 | N26 | C28 | 63.5° | 54.5° |
| O31 | S30 | N26 | RU1 | 57.9° | 30.8° |
| O31 | S30 | N26 | C28 | 174.5° | 178.5° |
| N26 | RU1 | C10 | N27 | 77.8° | 79.4° |
| N26 | RU1 | C10 | C9 | 177.5° | 163.9° |
| N26 | RU1 | C10 | C5 | 51.3° | 64.6° |
| N26 | RU1 | C10 | C8 | 153.8° | 166.9° |
| N26 | RU1 | C10 | CL2 | 154.0° | 168.4° |
| N26 | RU1 | C10 | C6 | 80.3° | 94.0° |
| N26 | RU1 | C10 | C7 | 116.8° | 130.5° |
| N26 | RU1 | N27 | C9 | 161.4° | 149.9° |
| N26 | RU1 | N27 | C5 | 91.2° | 88.3° |
| N26 | RU1 | N27 | C8 | 173.5° | 179.4° |
| N26 | RU1 | N27 | CL2 | 92.9° | 89.4° |
| N26 | RU1 | N27 | C6 | 79.4° | 95.1° |
| N26 | RU1 | N27 | C7 | 179.8° | 171.6° |
| N26 | RU1 | C9 | C5 | 35.8° | 58.1° |
| N26 | RU1 | C9 | C8 | 138.5° | 160.3° |
| N26 | RU1 | C9 | CL2 | 159.3° | 153.2° |
| N26 | RU1 | C9 | C6 | 73.0° | 94.9° |
| N26 | RU1 | C9 | C7 | 109.6° | 131.3° |
| N26 | RU1 | C5 | C8 | 154.3° | 170.1° |
| N26 | RU1 | C5 | CL2 | 115.4° | 96.1° |
| N26 | RU1 | C5 | C6 | 89.5° | 104.7° |
| N26 | RU1 | C5 | C7 | 117.8° | 133.7° |
| N26 | RU1 | C8 | CL2 | 87.5° | 97.2° |
| N26 | RU1 | C8 | C6 | 46.7° | 18.8° |
| N26 | RU1 | C8 | C7 | 18.0° | 10.4° |
| N26 | RU1 | CL2 | C6 | 96.0° | 103.5° |
| N26 | RU1 | CL2 | C7 | 118.1° | 131.7° |
| N26 | RU1 | C6 | C7 | 132.8° | 146.9° |
| N26 | RU1 | C6 | H6 | 19.6° | 32.6° |
| N26 | RU1 | C7 | H7 | 57.7° | 68.6° |
| N26 | RU1 | C8 | H8 | 95.6° | 124.6° |
| N26 | RU1 | C9 | H9 | 106.8° | 85.1° |
| N26 | RU1 | C10 | H10 | 63.7° | 49.6° |
| N26 | RU1 | C5 | H5 | 24.2° | 9.8° |
| RU1 | N26 | C28 | C29 | 10.8° | 2.4° |
| RU1 | N26 | C28 | H281 | 109.2° | 119.0° |
| RU1 | N26 | C28 | H282 | 129.5° | 123.8° |
| N26 | RU1 | N27 | C29 | 38.3° | 37.6° |
| N26 | RU1 | N27 | HN27 | 158.3° | 87.4° |
| C28 | N26 | RU1 | C10 | 69.4° | 68.6° |
| C28 | N26 | RU1 | N27 | 14.6° | 22.0° |
| C28 | N26 | RU1 | C9 | 64.3° | 50.3° |
| C28 | N26 | RU1 | C5 | 97.7° | 101.5° |
| C28 | N26 | RU1 | C8 | 177.6° | 155.4° |
| C28 | N26 | RU1 | CL2 | 95.8° | 106.9° |
| C28 | N26 | RU1 | C6 | 135.2° | 137.9° |
| C28 | N26 | RU1 | C7 | 165.3° | 163.6° |
| N26 | C28 | C29 | H281 | 120.0° | 121.2° |
| N26 | C28 | C29 | H282 | 118.7° | 121.3° |
| N26 | C28 | H281 | H282 | 118.7° | 118.3° |
| N26 | C28 | C29 | N27 | 43.2° | 30.0° |
| N26 | C28 | C29 | H291 | 163.2° | 93.1° |
| N26 | C28 | C29 | H292 | 77.7° | 153.3° |
| C10 | RU1 | N27 | C9 | 39.6° | 36.6° |
| C10 | RU1 | N27 | C5 | 30.6° | 25.1° |
| C10 | RU1 | N27 | C8 | 64.7° | 66.1° |
| C10 | RU1 | N27 | CL2 | 145.2° | 157.2° |
| C10 | RU1 | N27 | C6 | 42.4° | 18.2° |
| C10 | RU1 | N27 | C7 | 58.0° | 75.0° |
| C10 | RU1 | C9 | C5 | 29.1° | 29.4° |
| C10 | RU1 | C9 | C8 | 131.8° | 131.5° |
| C10 | RU1 | C9 | CL2 | 166.0° | 178.0° |
| C10 | RU1 | C9 | C6 | 66.3° | 66.1° |
| C10 | RU1 | C9 | C7 | 102.9° | 102.5° |
| C10 | RU1 | C5 | C8 | 67.8° | 65.9° |
| C10 | RU1 | C5 | CL2 | 106.6° | 139.9° |
| C10 | RU1 | C5 | C6 | 132.5° | 131.4° |
| C10 | RU1 | C5 | C7 | 104.2° | 102.3° |
| C10 | RU1 | C8 | CL2 | 152.6° | 170.7° |
| C10 | RU1 | C8 | C6 | 73.2° | 73.3° |
| C10 | RU1 | C8 | C7 | 101.9° | 102.5° |
| C10 | RU1 | CL2 | C6 | 106.0° | 87.1° |
| C10 | RU1 | CL2 | C7 | 83.9° | 58.9° |
| C10 | RU1 | C6 | C7 | 104.8° | 102.4° |
| C10 | RU1 | C6 | H6 | 142.0° | 143.3° |
| C10 | RU1 | C7 | H7 | 178.2° | 180.0° |
| C10 | RU1 | C8 | H8 | 144.5° | 143.3° |
| RU1 | C10 | C9 | H10 | 153.9° | 124.5° |
| C10 | RU1 | C9 | H9 | 113.5° | 113.9° |
| RU1 | C10 | C5 | H10 | 154.4° | 124.5° |
| C10 | RU1 | C5 | H5 | 113.8° | 114.2° |
| C10 | RU1 | N27 | C29 | 83.5° | 75.7° |
| C10 | RU1 | N27 | HN27 | 36.5° | 159.3° |
| N27 | RU1 | C9 | C5 | 112.0° | 127.0° |
| N27 | RU1 | C9 | C8 | 145.4° | 130.9° |
| N27 | RU1 | C9 | CL2 | 83.2° | 84.4° |
| N27 | RU1 | C9 | C6 | 149.1° | 163.7° |
| N27 | RU1 | C9 | C7 | 174.3° | 159.9° |
| N27 | RU1 | C5 | C8 | 125.1° | 110.7° |
| N27 | RU1 | C5 | CL2 | 164.0° | 175.3° |
| N27 | RU1 | C5 | C6 | 170.1° | 176.2° |
| N27 | RU1 | C5 | C7 | 161.6° | 147.1° |
| N27 | RU1 | C8 | CL2 | 77.7° | 85.6° |
| N27 | RU1 | C8 | C6 | 148.1° | 158.4° |
| N27 | RU1 | C8 | C7 | 176.8° | 172.4° |
| N27 | RU1 | CL2 | C6 | 175.0° | 178.3° |
| N27 | RU1 | CL2 | C7 | 162.9° | 150.1° |
| N27 | RU1 | C6 | C7 | 151.7° | 122.3° |
| N27 | RU1 | C6 | H6 | 95.1° | 123.4° |
| N27 | RU1 | C7 | H7 | 122.5° | 100.3° |
| N27 | RU1 | C8 | H8 | 69.6° | 58.1° |
| N27 | RU1 | C9 | H9 | 30.7° | 16.3° |
| N27 | RU1 | C10 | H10 | 14.1° | 29.8° |
| N27 | RU1 | C5 | H5 | 56.4° | 69.4° |
| RU1 | N27 | C29 | C28 | 54.1° | 47.8° |
| RU1 | N27 | C29 | HN27 | 120.0° | 122.3° |
| RU1 | N27 | C29 | H291 | 174.1° | 74.9° |
| RU1 | N27 | C29 | H292 | 66.8° | 170.5° |
| C9 | RU1 | C5 | C8 | 36.6° | 36.6° |
| C9 | RU1 | C5 | CL2 | 75.5° | 110.6° |
| C9 | RU1 | C5 | C6 | 101.4° | 102.0° |
| C9 | RU1 | C5 | C7 | 73.1° | 73.0° |
| C9 | RU1 | C8 | CL2 | 121.8° | 141.3° |
| C9 | RU1 | C8 | C6 | 104.0° | 102.7° |
| C9 | RU1 | C8 | C7 | 132.7° | 131.9° |
| C9 | RU1 | CL2 | C6 | 90.5° | 90.3° |
| C9 | RU1 | CL2 | C7 | 68.4° | 62.0° |
| C9 | RU1 | C6 | C7 | 65.2° | 65.6° |
| C9 | RU1 | C6 | H6 | 178.4° | 180.0° |
| C9 | RU1 | C7 | H7 | 142.4° | 143.3° |
| RU1 | C9 | C8 | H9 | 154.5° | 125.3° |
| C9 | RU1 | C8 | H8 | 113.7° | 113.9° |
| C9 | RU1 | C5 | H5 | 144.9° | 143.6° |
| C9 | RU1 | N27 | C29 | 123.2° | 112.3° |
| C9 | RU1 | N27 | HN27 | 3.1° | 122.7° |
| C5 | RU1 | C8 | CL2 | 170.6° | 152.6° |
| C5 | RU1 | C8 | C6 | 36.4° | 36.6° |
| C5 | RU1 | C8 | C7 | 65.1° | 65.8° |
| C5 | RU1 | CL2 | C6 | 19.9° | 5.6° |
| C5 | RU1 | CL2 | C7 | 2.2° | 33.9° |
| C5 | RU1 | C6 | C7 | 133.7° | 131.8° |
| RU1 | C5 | C6 | H5 | 154.3° | 124.9° |
| C5 | RU1 | C6 | H6 | 113.1° | 113.8° |
| C5 | RU1 | C7 | H7 | 141.8° | 143.3° |
| C5 | RU1 | C8 | H8 | 178.8° | 180.0° |
| C5 | RU1 | C9 | H9 | 142.6° | 143.3° |
| C5 | RU1 | N27 | C29 | 52.9° | 50.7° |
| C5 | RU1 | N27 | HN27 | 67.1° | 175.7° |
| C8 | RU1 | CL2 | C6 | 58.2° | 64.6° |
| C8 | RU1 | CL2 | C7 | 36.1° | 36.4° |
| C8 | RU1 | C6 | C7 | 28.7° | 29.1° |
| C8 | RU1 | C6 | H6 | 141.9° | 143.5° |
| RU1 | C8 | C7 | H8 | 154.5° | 125.1° |
| C8 | RU1 | C7 | H7 | 113.6° | 114.2° |
| C8 | RU1 | C10 | H10 | 142.5° | 143.6° |
| C8 | RU1 | C5 | H5 | 178.4° | 179.9° |
| C8 | RU1 | N27 | C29 | 148.2° | 141.8° |
| C8 | RU1 | N27 | HN27 | 28.2° | 93.2° |
| CL2 | RU1 | C6 | C7 | 38.0° | 52.7° |
| CL2 | RU1 | C6 | H6 | 75.2° | 61.6° |
| CL2 | RU1 | C7 | H7 | 37.6° | 19.8° |
| CL2 | RU1 | C8 | H8 | 8.1° | 27.4° |
| CL2 | RU1 | C9 | H9 | 52.5° | 68.1° |
| CL2 | RU1 | C10 | H10 | 90.2° | 118.8° |
| CL2 | RU1 | C5 | H5 | 139.6° | 105.9° |
| CL2 | RU1 | N27 | C29 | 131.2° | 127.1° |
| CL2 | RU1 | N27 | HN27 | 108.8° | 2.1° |
| RU1 | C6 | C7 | H6 | 154.8° | 125.1° |
| C6 | RU1 | C7 | H7 | 113.4° | 114.1° |
| C6 | RU1 | C8 | H8 | 142.3° | 143.4° |
| C6 | RU1 | C9 | H9 | 179.8° | 180.0° |
| C6 | RU1 | C10 | H10 | 144.0° | 143.6° |
| C6 | RU1 | N27 | C29 | 41.1° | 57.5° |
| C6 | RU1 | N27 | HN27 | 78.9° | 177.5° |
| C7 | RU1 | C9 | H9 | 143.6° | 143.6° |
| C7 | RU1 | C10 | H10 | 179.5° | 180.0° |
| C7 | RU1 | C5 | H5 | 142.0° | 143.5° |
| C7 | RU1 | N27 | C29 | 141.6° | 150.8° |
| C7 | RU1 | N27 | HN27 | 21.5° | 84.2° |
| C5 | C6 | C7 | H6 | 151.9° | 179.7° |
| C5 | C6 | C7 | C8 | 0.5° | 0.4° |
| C5 | C6 | C7 | H7 | 152.2° | 180.0° |
| C6 | C5 | C10 | C9 | 0.5° | 0.3° |
| C6 | C5 | C10 | H5 | 151.7° | 179.8° |
| C6 | C5 | C10 | H10 | 151.7° | 180.0° |
| C6 | C7 | C8 | H7 | 151.8° | 179.6° |
| C6 | C7 | C8 | C9 | 0.1° | 0.5° |
| C6 | C7 | C8 | H8 | 151.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.8° | 0.3° |
| C7 | C6 | C5 | H5 | 152.4° | 179.9° |
| H6 | C6 | C7 | C8 | 151.5° | 179.9° |
| H6 | C6 | C7 | H7 | 0.3° | 0.3° |
| H6 | C6 | C5 | C10 | 151.1° | 180.0° |
| H6 | C6 | C5 | H5 | 0.5° | 0.2° |
| C7 | C8 | C9 | H8 | 151.8° | 179.5° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C7 | C8 | C9 | H9 | 151.8° | 180.0° |
| H7 | C7 | C8 | C9 | 151.7° | 179.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.4° |
| C8 | C9 | C10 | H9 | 151.8° | 179.5° |
| C8 | C9 | C10 | C5 | 0.0° | 0.4° |
| C8 | C9 | C10 | H10 | 152.0° | 179.9° |
| H8 | C8 | C9 | C10 | 152.1° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.5° |
| C9 | C10 | C5 | H10 | 152.2° | 179.7° |
| C9 | C10 | C5 | H5 | 152.2° | 179.9° |
| H9 | C9 | C10 | C5 | 151.9° | 179.9° |
| H9 | C9 | C10 | H10 | 0.1° | 0.4° |
| H10 | C10 | C5 | H5 | 0.0° | 0.2° |
| C29 | C28 | H281 | H282 | 118.8° | 118.8° |
| C28 | C29 | N27 | H291 | 120.0° | 122.6° |
| C28 | C29 | N27 | H292 | 120.9° | 122.8° |
| C28 | C29 | H291 | H292 | 121.0° | 117.6° |
| C28 | C29 | N27 | HN27 | 174.1° | 74.5° |
| H281 | C28 | C29 | N27 | 76.8° | 151.2° |
| H281 | C28 | C29 | H291 | 43.2° | 28.1° |
| H281 | C28 | C29 | H292 | 162.3° | 85.5° |
| H282 | C28 | C29 | N27 | 161.9° | 91.3° |
| H282 | C28 | C29 | H291 | 78.1° | 145.6° |
| H282 | C28 | C29 | H292 | 41.0° | 32.0° |
| N27 | C29 | H291 | H292 | 120.9° | 119.1° |
| H291 | C29 | N27 | HN27 | 65.9° | 162.8° |
| H292 | C29 | N27 | HN27 | 53.2° | 48.2° |






