KYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O56 | C54 | doub | 1.23Å | 1.23Å | |
| C54 | N53 | sing | 1.34Å | 1.34Å | |
| C54 | N55 | sing | 1.33Å | 1.33Å | |
| N55 | C50 | sing | 1.44Å | 1.44Å | |
| N55 | HN55 | sing | 1.00Å | 1.00Å | |
| C50 | C49 | sing | 1.53Å | 1.53Å | |
| C50 | C51 | sing | 1.52Å | 1.52Å | |
| C50 | H50 | sing | 1.10Å | 1.10Å | |
| C51 | S52 | sing | 1.77Å | 1.77Å | |
| C51 | H511 | sing | 1.10Å | 1.10Å | |
| C51 | H512 | sing | 1.10Å | 1.10Å | |
| S52 | C48 | sing | 1.78Å | 1.78Å | |
| N53 | C49 | sing | 1.45Å | 1.45Å | |
| N53 | HN53 | sing | 1.00Å | 1.00Å | |
| C49 | C48 | sing | 1.53Å | 1.53Å | |
| C49 | H49 | sing | 1.10Å | 1.10Å | |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C48 | H48 | sing | 1.10Å | 1.10Å | |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C47 | H471 | sing | 1.10Å | 1.10Å | |
| C47 | H472 | sing | 1.10Å | 1.10Å | |
| C46 | C45 | sing | 1.53Å | 1.53Å | |
| C46 | H461 | sing | 1.10Å | 1.10Å | |
| C46 | H462 | sing | 1.10Å | 1.10Å | |
| C45 | C40 | sing | 1.54Å | 1.54Å | |
| C45 | H451 | sing | 1.10Å | 1.10Å | |
| C45 | H452 | sing | 1.10Å | 1.10Å | |
| C40 | C39 | sing | 1.52Å | 1.52Å | |
| C40 | H401 | sing | 1.10Å | 1.10Å | |
| C40 | H402 | sing | 1.10Å | 1.10Å | |
| C39 | O41 | doub | 1.23Å | 1.23Å | |
| C39 | N19 | sing | 1.34Å | 1.34Å | |
| N19 | C21 | sing | 1.36Å | 1.36Å | |
| N19 | HN19 | sing | 1.00Å | 1.00Å | |
| C21 | C20 | doub | 1.35Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.27Å | 1.27Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.36Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C33 | sing | 1.27Å | 1.27Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | C24 | sing | 1.35Å | 1.35Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | C33 | doub | 1.36Å | 1.36Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C33 | S30 | sing | 1.60Å | 1.60Å | |
| S30 | N26 | sing | 1.65Å | 1.65Å | |
| S30 | O32 | doub | 1.48Å | 1.48Å | |
| S30 | O31 | doub | 1.48Å | 1.48Å | |
| N26 | RU1 | sing | 2.17Å | 2.17Å | |
| N26 | C28 | sing | 1.49Å | 1.49Å | |
| RU1 | C10 | sing | 2.18Å | 2.18Å | |
| RU1 | N27 | sing | 2.12Å | 2.12Å | |
| RU1 | C9 | sing | 2.17Å | 2.17Å | |
| RU1 | C5 | sing | 2.17Å | 2.17Å | |
| RU1 | C8 | sing | 2.18Å | 2.18Å | |
| RU1 | CL2 | sing | 2.31Å | 2.31Å | |
| RU1 | C6 | sing | 2.17Å | 2.17Å | |
| RU1 | C7 | sing | 2.17Å | 2.17Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | |
| C6 | H6 | sing | 1.10Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | |
| C8 | H8 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.49Å | 1.49Å | |
| C9 | H9 | sing | 1.10Å | 1.10Å | |
| C10 | C5 | doub | 1.39Å | 1.39Å | |
| C10 | H10 | sing | 1.10Å | 1.10Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C28 | C29 | sing | 1.54Å | 1.54Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.10Å | 1.10Å | |
| C29 | N27 | sing | 1.46Å | 1.46Å | |
| C29 | H291 | sing | 1.10Å | 1.10Å | |
| C29 | H292 | sing | 1.10Å | 1.10Å | |
| N27 | HN27 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O56 | C54 | N53 | 126.7° | 126.7° |
| O56 | C54 | N55 | 125.7° | 125.7° |
| N53 | C54 | N55 | 107.7° | 107.7° |
| C54 | N53 | C49 | 113.7° | 113.7° |
| C54 | N53 | HN53 | 123.1° | 123.1° |
| C54 | N55 | C50 | 113.6° | 113.6° |
| C54 | N55 | HN55 | 123.2° | 123.2° |
| C50 | N55 | HN55 | 123.2° | 123.2° |
| N55 | C50 | C49 | 103.1° | 103.1° |
| N55 | C50 | C51 | 112.4° | 112.4° |
| N55 | C50 | H50 | 111.2° | 111.2° |
| C49 | C50 | C51 | 107.7° | 107.7° |
| C49 | C50 | H50 | 115.6° | 115.6° |
| C50 | C49 | N53 | 101.9° | 101.9° |
| C50 | C49 | C48 | 107.5° | 107.5° |
| C50 | C49 | H49 | 117.4° | 117.4° |
| C51 | C50 | H50 | 106.8° | 106.8° |
| C50 | C51 | S52 | 106.5° | 106.5° |
| C50 | C51 | H511 | 110.5° | 110.5° |
| C50 | C51 | H512 | 111.1° | 111.1° |
| S52 | C51 | H511 | 110.5° | 110.5° |
| S52 | C51 | H512 | 111.1° | 111.1° |
| C51 | S52 | C48 | 87.4° | 87.4° |
| H511 | C51 | H512 | 107.2° | 107.2° |
| S52 | C48 | C49 | 105.4° | 105.4° |
| S52 | C48 | C47 | 112.2° | 112.2° |
| S52 | C48 | H48 | 112.3° | 112.3° |
| C49 | N53 | HN53 | 123.1° | 123.2° |
| N53 | C49 | C48 | 114.7° | 114.7° |
| N53 | C49 | H49 | 110.5° | 110.5° |
| C48 | C49 | H49 | 105.2° | 105.2° |
| C49 | C48 | C47 | 114.5° | 114.5° |
| C49 | C48 | H48 | 109.9° | 109.9° |
| C47 | C48 | H48 | 102.7° | 102.7° |
| C48 | C47 | C46 | 113.8° | 113.8° |
| C48 | C47 | H471 | 108.1° | 108.1° |
| C48 | C47 | H472 | 107.1° | 107.1° |
| C46 | C47 | H471 | 108.1° | 108.1° |
| C46 | C47 | H472 | 107.1° | 107.1° |
| C47 | C46 | C45 | 113.7° | 113.7° |
| C47 | C46 | H461 | 108.1° | 108.1° |
| C47 | C46 | H462 | 107.1° | 107.1° |
| H471 | C47 | H472 | 112.9° | 112.9° |
| C45 | C46 | H461 | 108.1° | 108.1° |
| C45 | C46 | H462 | 107.1° | 107.1° |
| C46 | C45 | C40 | 112.0° | 112.0° |
| C46 | C45 | H451 | 108.6° | 108.6° |
| C46 | C45 | H452 | 108.1° | 108.1° |
| H461 | C46 | H462 | 112.8° | 112.8° |
| C40 | C45 | H451 | 108.6° | 108.6° |
| C40 | C45 | H452 | 108.1° | 108.1° |
| C45 | C40 | C39 | 111.9° | 111.9° |
| C45 | C40 | H401 | 108.7° | 108.7° |
| C45 | C40 | H402 | 108.1° | 108.1° |
| H451 | C45 | H452 | 111.4° | 111.4° |
| C39 | C40 | H401 | 108.7° | 108.7° |
| C39 | C40 | H402 | 108.1° | 108.1° |
| C40 | C39 | O41 | 117.3° | 117.3° |
| C40 | C39 | N19 | 119.5° | 119.5° |
| H401 | C40 | H402 | 111.4° | 111.4° |
| O41 | C39 | N19 | 123.1° | 123.1° |
| C39 | N19 | C21 | 120.1° | 120.1° |
| C39 | N19 | HN19 | 120.0° | 120.0° |
| C21 | N19 | HN19 | 120.0° | 120.0° |
| N19 | C21 | C20 | 123.6° | 123.6° |
| N19 | C21 | C22 | 119.2° | 119.2° |
| C20 | C21 | C22 | 117.2° | 117.2° |
| C21 | C20 | C24 | 119.6° | 119.6° |
| C21 | C20 | H20 | 120.2° | 120.2° |
| C21 | C22 | C23 | 123.6° | 123.6° |
| C21 | C22 | H22 | 118.2° | 118.2° |
| C23 | C22 | H22 | 118.2° | 118.2° |
| C22 | C23 | C33 | 121.5° | 121.5° |
| C22 | C23 | H23 | 119.2° | 119.2° |
| C33 | C23 | H23 | 119.3° | 119.3° |
| C23 | C33 | C24 | 117.1° | 117.1° |
| C23 | C33 | S30 | 120.4° | 120.4° |
| C24 | C20 | H20 | 120.2° | 120.2° |
| C20 | C24 | C33 | 121.1° | 121.1° |
| C20 | C24 | H24 | 119.4° | 119.4° |
| C33 | C24 | H24 | 119.5° | 119.5° |
| C24 | C33 | S30 | 122.4° | 122.4° |
| C33 | S30 | N26 | 104.8° | 104.8° |
| C33 | S30 | O32 | 109.1° | 109.1° |
| C33 | S30 | O31 | 111.8° | 111.8° |
| N26 | S30 | O32 | 113.4° | 113.4° |
| N26 | S30 | O31 | 107.6° | 107.6° |
| S30 | N26 | RU1 | 120.4° | 120.4° |
| S30 | N26 | C28 | 108.6° | 108.6° |
| O32 | S30 | O31 | 110.1° | 110.1° |
| RU1 | N26 | C28 | 109.7° | 109.7° |
| N26 | RU1 | C10 | 121.3° | 121.3° |
| N26 | RU1 | N27 | 79.3° | 79.3° |
| N26 | RU1 | C9 | 161.2° | 161.2° |
| N26 | RU1 | C5 | 95.2° | 95.2° |
| N26 | RU1 | C8 | 154.2° | 154.2° |
| N26 | RU1 | CL2 | 91.3° | 91.3° |
| N26 | RU1 | C6 | 93.8° | 93.8° |
| N26 | RU1 | C7 | 117.7° | 117.7° |
| N26 | C28 | C29 | 112.5° | 112.5° |
| N26 | C28 | H281 | 108.5° | 108.5° |
| N26 | C28 | H282 | 107.8° | 107.8° |
| C10 | RU1 | N27 | 90.5° | 90.5° |
| C10 | RU1 | C9 | 40.0° | 40.0° |
| C10 | RU1 | C5 | 37.2° | 37.2° |
| C10 | RU1 | C8 | 69.4° | 69.4° |
| C10 | RU1 | CL2 | 144.5° | 144.5° |
| C10 | RU1 | C6 | 67.4° | 67.4° |
| C10 | RU1 | C7 | 80.6° | 80.6° |
| RU1 | C10 | C9 | 69.9° | 69.9° |
| RU1 | C10 | C5 | 71.3° | 71.3° |
| RU1 | C10 | H10 | 154.9° | 154.9° |
| N27 | RU1 | C9 | 96.6° | 96.6° |
| N27 | RU1 | C5 | 112.8° | 112.8° |
| N27 | RU1 | C8 | 125.8° | 125.8° |
| N27 | RU1 | CL2 | 81.6° | 81.6° |
| N27 | RU1 | C6 | 149.3° | 149.3° |
| N27 | RU1 | C7 | 163.0° | 163.0° |
| RU1 | N27 | C29 | 106.2° | 106.2° |
| RU1 | N27 | HN27 | 110.6° | 110.6° |
| C9 | RU1 | C5 | 69.3° | 69.3° |
| C9 | RU1 | C8 | 37.2° | 37.2° |
| C9 | RU1 | CL2 | 106.3° | 106.3° |
| C9 | RU1 | C6 | 80.3° | 80.3° |
| C9 | RU1 | C7 | 67.3° | 67.3° |
| RU1 | C9 | C8 | 71.6° | 71.6° |
| RU1 | C9 | C10 | 70.1° | 70.1° |
| RU1 | C9 | H9 | 155.0° | 155.0° |
| C5 | RU1 | C8 | 80.9° | 80.9° |
| C5 | RU1 | CL2 | 165.0° | 165.0° |
| C5 | RU1 | C6 | 37.4° | 37.4° |
| C5 | RU1 | C7 | 67.8° | 67.8° |
| RU1 | C5 | C6 | 71.2° | 71.2° |
| RU1 | C5 | C10 | 71.5° | 71.5° |
| RU1 | C5 | H5 | 155.0° | 155.0° |
| C8 | RU1 | CL2 | 87.3° | 87.3° |
| C8 | RU1 | C6 | 67.6° | 67.6° |
| C8 | RU1 | C7 | 37.3° | 37.3° |
| RU1 | C8 | C7 | 71.2° | 71.2° |
| RU1 | C8 | C9 | 71.2° | 71.2° |
| RU1 | C8 | H8 | 155.2° | 155.2° |
| CL2 | RU1 | C6 | 128.8° | 128.8° |
| CL2 | RU1 | C7 | 97.2° | 97.2° |
| C6 | RU1 | C7 | 37.3° | 37.3° |
| RU1 | C6 | C5 | 71.4° | 71.4° |
| RU1 | C6 | C7 | 71.4° | 71.4° |
| RU1 | C6 | H6 | 155.5° | 155.5° |
| RU1 | C7 | C6 | 71.3° | 71.3° |
| RU1 | C7 | C8 | 71.4° | 71.4° |
| RU1 | C7 | H7 | 155.3° | 155.3° |
| C5 | C6 | C7 | 121.2° | 121.2° |
| C5 | C6 | H6 | 116.4° | 116.4° |
| C6 | C5 | C10 | 120.3° | 120.3° |
| C6 | C5 | H5 | 116.9° | 116.9° |
| C7 | C6 | H6 | 116.4° | 116.4° |
| C6 | C7 | C8 | 120.7° | 120.7° |
| C6 | C7 | H7 | 116.7° | 116.7° |
| C8 | C7 | H7 | 116.6° | 116.6° |
| C7 | C8 | C9 | 120.3° | 120.3° |
| C7 | C8 | H8 | 116.8° | 116.8° |
| C9 | C8 | H8 | 116.9° | 116.9° |
| C8 | C9 | C10 | 119.2° | 119.2° |
| C8 | C9 | H9 | 117.0° | 117.0° |
| C10 | C9 | H9 | 117.8° | 117.8° |
| C9 | C10 | C5 | 118.4° | 118.4° |
| C9 | C10 | H10 | 118.2° | 118.2° |
| C5 | C10 | H10 | 117.4° | 117.3° |
| C10 | C5 | H5 | 116.7° | 116.7° |
| C29 | C28 | H281 | 108.4° | 108.4° |
| C29 | C28 | H282 | 107.8° | 107.8° |
| C28 | C29 | N27 | 107.1° | 107.1° |
| C28 | C29 | H291 | 110.3° | 110.3° |
| C28 | C29 | H292 | 110.8° | 110.8° |
| H281 | C28 | H282 | 111.9° | 111.9° |
| N27 | C29 | H291 | 110.3° | 110.3° |
| N27 | C29 | H292 | 110.8° | 110.8° |
| C29 | N27 | HN27 | 110.6° | 110.6° |
| H291 | C29 | H292 | 107.7° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O56 | C54 | N53 | N55 | 178.9° | 178.9° |
| O56 | C54 | N55 | C50 | 179.8° | 179.8° |
| O56 | C54 | N55 | HN55 | 0.1° | 0.1° |
| O56 | C54 | N53 | C49 | 180.0° | 180.0° |
| O56 | C54 | N53 | HN53 | 0.0° | 0.0° |
| N53 | C54 | N55 | C50 | 1.3° | 1.3° |
| N53 | C54 | N55 | HN55 | 178.8° | 178.8° |
| C54 | N53 | C49 | C50 | 0.5° | 0.5° |
| C54 | N53 | C49 | HN53 | 180.0° | 180.0° |
| C54 | N53 | C49 | C48 | 115.3° | 115.3° |
| C54 | N53 | C49 | H49 | 126.0° | 126.0° |
| C54 | N55 | C50 | HN55 | 180.0° | 180.0° |
| C54 | N55 | C50 | C49 | 0.9° | 0.9° |
| C54 | N55 | C50 | C51 | 114.8° | 114.8° |
| C54 | N55 | C50 | H50 | 125.4° | 125.4° |
| N55 | C54 | N53 | C49 | 1.1° | 1.1° |
| N55 | C54 | N53 | HN53 | 178.9° | 178.9° |
| N55 | C50 | C49 | C51 | 119.1° | 119.1° |
| N55 | C50 | C49 | H50 | 121.6° | 121.6° |
| N55 | C50 | C51 | H50 | 122.3° | 122.3° |
| N55 | C50 | C51 | S52 | 82.1° | 82.1° |
| N55 | C50 | C51 | H511 | 157.9° | 157.9° |
| N55 | C50 | C51 | H512 | 39.0° | 39.0° |
| N55 | C50 | C49 | N53 | 0.2° | 0.2° |
| N55 | C50 | C49 | C48 | 121.2° | 121.2° |
| N55 | C50 | C49 | H49 | 120.6° | 120.6° |
| HN55 | N55 | C50 | C49 | 179.1° | 179.1° |
| HN55 | N55 | C50 | C51 | 65.1° | 65.1° |
| HN55 | N55 | C50 | H50 | 54.6° | 54.6° |
| C49 | C50 | C51 | H50 | 124.8° | 124.8° |
| C49 | C50 | C51 | S52 | 30.8° | 30.8° |
| C49 | C50 | C51 | H511 | 89.2° | 89.2° |
| C49 | C50 | C51 | H512 | 151.9° | 151.9° |
| C50 | C49 | C48 | S52 | 33.9° | 33.9° |
| C50 | C49 | N53 | C48 | 115.8° | 115.8° |
| C50 | C49 | N53 | H49 | 125.5° | 125.5° |
| C50 | C49 | N53 | HN53 | 179.5° | 179.5° |
| C50 | C49 | C48 | H49 | 125.8° | 125.8° |
| C50 | C49 | C48 | C47 | 157.7° | 157.7° |
| C50 | C49 | C48 | H48 | 87.3° | 87.3° |
| C50 | C51 | S52 | H511 | 120.0° | 120.0° |
| C50 | C51 | S52 | H512 | 121.1° | 121.1° |
| C50 | C51 | H511 | H512 | 121.2° | 121.2° |
| C50 | C51 | S52 | C48 | 44.4° | 44.4° |
| C51 | C50 | C49 | N53 | 118.8° | 118.8° |
| C51 | C50 | C49 | C48 | 2.1° | 2.1° |
| C51 | C50 | C49 | H49 | 120.4° | 120.4° |
| H50 | C50 | C51 | S52 | 155.6° | 155.6° |
| H50 | C50 | C51 | H511 | 35.6° | 35.6° |
| H50 | C50 | C51 | H512 | 83.2° | 83.2° |
| H50 | C50 | C49 | N53 | 121.8° | 121.8° |
| H50 | C50 | C49 | C48 | 117.2° | 117.2° |
| H50 | C50 | C49 | H49 | 1.0° | 1.0° |
| S52 | C51 | H511 | H512 | 121.2° | 121.2° |
| C51 | S52 | C48 | C49 | 45.3° | 45.3° |
| C51 | S52 | C48 | C47 | 170.5° | 170.5° |
| C51 | S52 | C48 | H48 | 74.4° | 74.4° |
| H511 | C51 | S52 | C48 | 75.6° | 75.6° |
| H512 | C51 | S52 | C48 | 165.6° | 165.6° |
| S52 | C48 | C49 | N53 | 78.6° | 78.6° |
| S52 | C48 | C49 | C47 | 123.8° | 123.8° |
| S52 | C48 | C49 | H48 | 121.2° | 121.2° |
| S52 | C48 | C49 | H49 | 159.7° | 159.7° |
| S52 | C48 | C47 | H48 | 120.8° | 120.8° |
| S52 | C48 | C47 | C46 | 78.6° | 78.6° |
| S52 | C48 | C47 | H471 | 41.4° | 41.4° |
| S52 | C48 | C47 | H472 | 163.2° | 163.2° |
| N53 | C49 | C48 | H49 | 121.6° | 121.6° |
| N53 | C49 | C48 | C47 | 45.2° | 45.2° |
| N53 | C49 | C48 | H48 | 160.2° | 160.2° |
| HN53 | N53 | C49 | C48 | 64.7° | 64.7° |
| HN53 | N53 | C49 | H49 | 54.0° | 54.0° |
| C49 | C48 | C47 | H48 | 119.1° | 119.1° |
| C49 | C48 | C47 | C46 | 161.3° | 161.3° |
| C49 | C48 | C47 | H471 | 78.7° | 78.7° |
| C49 | C48 | C47 | H472 | 43.2° | 43.2° |
| H49 | C49 | C48 | C47 | 76.5° | 76.5° |
| H49 | C49 | C48 | H48 | 38.5° | 38.5° |
| C48 | C47 | C46 | H471 | 120.0° | 120.0° |
| C48 | C47 | C46 | H472 | 118.1° | 118.1° |
| C48 | C47 | H471 | H472 | 118.3° | 118.3° |
| C48 | C47 | C46 | C45 | 179.4° | 179.4° |
| C48 | C47 | C46 | H461 | 59.4° | 59.4° |
| C48 | C47 | C46 | H462 | 62.5° | 62.5° |
| H48 | C48 | C47 | C46 | 42.2° | 42.2° |
| H48 | C48 | C47 | H471 | 162.2° | 162.2° |
| H48 | C48 | C47 | H472 | 75.9° | 75.9° |
| C46 | C47 | H471 | H472 | 118.2° | 118.2° |
| C47 | C46 | C45 | H461 | 120.0° | 120.0° |
| C47 | C46 | C45 | H462 | 118.1° | 118.1° |
| C47 | C46 | H461 | H462 | 118.2° | 118.2° |
| C47 | C46 | C45 | C40 | 178.5° | 178.5° |
| C47 | C46 | C45 | H451 | 61.5° | 61.5° |
| C47 | C46 | C45 | H452 | 59.6° | 59.6° |
| H471 | C47 | C46 | C45 | 60.6° | 60.6° |
| H471 | C47 | C46 | H461 | 179.4° | 179.4° |
| H471 | C47 | C46 | H462 | 57.5° | 57.5° |
| H472 | C47 | C46 | C45 | 61.3° | 61.3° |
| H472 | C47 | C46 | H461 | 58.7° | 58.7° |
| H472 | C47 | C46 | H462 | 179.4° | 179.4° |
| C45 | C46 | H461 | H462 | 118.3° | 118.3° |
| C46 | C45 | C40 | H451 | 120.0° | 120.0° |
| C46 | C45 | C40 | H452 | 118.9° | 118.9° |
| C46 | C45 | H451 | H452 | 118.9° | 118.9° |
| C46 | C45 | C40 | C39 | 64.7° | 64.7° |
| C46 | C45 | C40 | H401 | 55.3° | 55.3° |
| C46 | C45 | C40 | H402 | 176.3° | 176.3° |
| H461 | C46 | C45 | C40 | 58.4° | 58.4° |
| H461 | C46 | C45 | H451 | 178.5° | 178.5° |
| H461 | C46 | C45 | H452 | 60.5° | 60.5° |
| H462 | C46 | C45 | C40 | 63.4° | 63.4° |
| H462 | C46 | C45 | H451 | 56.6° | 56.6° |
| H462 | C46 | C45 | H452 | 177.7° | 177.7° |
| C40 | C45 | H451 | H452 | 118.9° | 118.9° |
| C45 | C40 | C39 | H401 | 120.0° | 120.0° |
| C45 | C40 | C39 | H402 | 119.0° | 119.0° |
| C45 | C40 | H401 | H402 | 119.0° | 119.0° |
| C45 | C40 | C39 | O41 | 47.0° | 47.0° |
| C45 | C40 | C39 | N19 | 130.7° | 130.7° |
| H451 | C45 | C40 | C39 | 175.2° | 175.2° |
| H451 | C45 | C40 | H401 | 64.8° | 64.8° |
| H451 | C45 | C40 | H402 | 56.3° | 56.3° |
| H452 | C45 | C40 | C39 | 54.2° | 54.2° |
| H452 | C45 | C40 | H401 | 174.2° | 174.2° |
| H452 | C45 | C40 | H402 | 64.8° | 64.8° |
| C39 | C40 | H401 | H402 | 119.0° | 119.0° |
| C40 | C39 | O41 | N19 | 177.5° | 177.5° |
| C40 | C39 | N19 | C21 | 176.2° | 176.2° |
| C40 | C39 | N19 | HN19 | 3.8° | 3.8° |
| H401 | C40 | C39 | O41 | 166.9° | 166.9° |
| H401 | C40 | C39 | N19 | 10.7° | 10.7° |
| H402 | C40 | C39 | O41 | 72.0° | 72.0° |
| H402 | C40 | C39 | N19 | 110.4° | 110.4° |
| O41 | C39 | N19 | C21 | 1.3° | 1.3° |
| O41 | C39 | N19 | HN19 | 178.7° | 178.7° |
| C39 | N19 | C21 | HN19 | 180.0° | 180.0° |
| C39 | N19 | C21 | C20 | 127.2° | 127.2° |
| C39 | N19 | C21 | C22 | 53.1° | 53.1° |
| N19 | C21 | C20 | C22 | 179.7° | 179.7° |
| N19 | C21 | C22 | C23 | 179.6° | 179.6° |
| N19 | C21 | C22 | H22 | 0.4° | 0.4° |
| N19 | C21 | C20 | C24 | 179.9° | 179.9° |
| N19 | C21 | C20 | H20 | 0.2° | 0.2° |
| HN19 | N19 | C21 | C20 | 52.8° | 52.8° |
| HN19 | N19 | C21 | C22 | 126.9° | 126.9° |
| C20 | C21 | C22 | C23 | 0.7° | 0.7° |
| C20 | C21 | C22 | H22 | 179.3° | 179.3° |
| C21 | C20 | C24 | H20 | 180.0° | 180.0° |
| C21 | C20 | C24 | C33 | 0.5° | 0.5° |
| C21 | C20 | C24 | H24 | 179.5° | 179.5° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C33 | 1.1° | 1.1° |
| C21 | C22 | C23 | H23 | 178.9° | 178.9° |
| C22 | C21 | C20 | C24 | 0.4° | 0.4° |
| C22 | C21 | C20 | H20 | 179.6° | 179.6° |
| C22 | C23 | C33 | H23 | 180.0° | 180.0° |
| C22 | C23 | C33 | C24 | 1.2° | 1.2° |
| C22 | C23 | C33 | S30 | 178.6° | 178.6° |
| H22 | C22 | C23 | C33 | 178.9° | 178.9° |
| H22 | C22 | C23 | H23 | 1.1° | 1.1° |
| C23 | C33 | C24 | C20 | 0.9° | 0.9° |
| C23 | C33 | C24 | S30 | 177.4° | 177.4° |
| C23 | C33 | C24 | H24 | 179.1° | 179.1° |
| C23 | C33 | S30 | N26 | 80.6° | 80.6° |
| C23 | C33 | S30 | O32 | 157.7° | 157.7° |
| C23 | C33 | S30 | O31 | 35.7° | 35.7° |
| H23 | C23 | C33 | C24 | 178.8° | 178.8° |
| H23 | C23 | C33 | S30 | 1.4° | 1.4° |
| C20 | C24 | C33 | H24 | 180.0° | 180.0° |
| C20 | C24 | C33 | S30 | 178.3° | 178.3° |
| H20 | C20 | C24 | C33 | 179.5° | 179.5° |
| H20 | C20 | C24 | H24 | 0.5° | 0.5° |
| C24 | C33 | S30 | N26 | 96.7° | 96.7° |
| C24 | C33 | S30 | O32 | 25.1° | 25.1° |
| C24 | C33 | S30 | O31 | 147.0° | 147.0° |
| H24 | C24 | C33 | S30 | 1.7° | 1.7° |
| C33 | S30 | N26 | O32 | 118.9° | 118.9° |
| C33 | S30 | N26 | O31 | 119.1° | 119.1° |
| C33 | S30 | O32 | O31 | 123.0° | 123.0° |
| C33 | S30 | N26 | RU1 | 177.0° | 177.0° |
| C33 | S30 | N26 | C28 | 55.4° | 55.4° |
| N26 | S30 | O32 | O31 | 120.6° | 120.6° |
| S30 | N26 | RU1 | C28 | 127.1° | 127.1° |
| S30 | N26 | RU1 | C10 | 163.5° | 163.5° |
| S30 | N26 | RU1 | N27 | 112.5° | 112.5° |
| S30 | N26 | RU1 | C9 | 168.6° | 168.6° |
| S30 | N26 | RU1 | C5 | 135.2° | 135.2° |
| S30 | N26 | RU1 | C8 | 55.3° | 55.3° |
| S30 | N26 | RU1 | CL2 | 31.3° | 31.3° |
| S30 | N26 | RU1 | C6 | 97.7° | 97.7° |
| S30 | N26 | RU1 | C7 | 67.6° | 67.6° |
| S30 | N26 | C28 | C29 | 144.3° | 144.3° |
| S30 | N26 | C28 | H281 | 24.3° | 24.3° |
| S30 | N26 | C28 | H282 | 97.0° | 97.0° |
| O32 | S30 | N26 | RU1 | 64.1° | 64.1° |
| O32 | S30 | N26 | C28 | 63.5° | 63.5° |
| O31 | S30 | N26 | RU1 | 57.9° | 57.9° |
| O31 | S30 | N26 | C28 | 174.5° | 174.5° |
| N26 | RU1 | C10 | N27 | 77.8° | 77.8° |
| N26 | RU1 | C10 | C9 | 177.5° | 177.5° |
| N26 | RU1 | C10 | C5 | 51.3° | 51.3° |
| N26 | RU1 | C10 | C8 | 153.8° | 153.8° |
| N26 | RU1 | C10 | CL2 | 154.0° | 154.0° |
| N26 | RU1 | C10 | C6 | 80.3° | 80.3° |
| N26 | RU1 | C10 | C7 | 116.8° | 116.8° |
| N26 | RU1 | N27 | C9 | 161.4° | 161.4° |
| N26 | RU1 | N27 | C5 | 91.2° | 91.2° |
| N26 | RU1 | N27 | C8 | 173.5° | 173.5° |
| N26 | RU1 | N27 | CL2 | 92.9° | 92.9° |
| N26 | RU1 | N27 | C6 | 79.4° | 79.4° |
| N26 | RU1 | N27 | C7 | 179.8° | 179.8° |
| N26 | RU1 | C9 | C5 | 35.8° | 35.8° |
| N26 | RU1 | C9 | C8 | 138.5° | 138.5° |
| N26 | RU1 | C9 | CL2 | 159.3° | 159.3° |
| N26 | RU1 | C9 | C6 | 73.0° | 73.0° |
| N26 | RU1 | C9 | C7 | 109.6° | 109.6° |
| N26 | RU1 | C5 | C8 | 154.3° | 154.3° |
| N26 | RU1 | C5 | CL2 | 115.4° | 115.4° |
| N26 | RU1 | C5 | C6 | 89.5° | 89.5° |
| N26 | RU1 | C5 | C7 | 117.8° | 117.8° |
| N26 | RU1 | C8 | CL2 | 87.5° | 87.5° |
| N26 | RU1 | C8 | C6 | 46.7° | 46.7° |
| N26 | RU1 | C8 | C7 | 18.0° | 18.0° |
| N26 | RU1 | CL2 | C6 | 96.0° | 96.0° |
| N26 | RU1 | CL2 | C7 | 118.1° | 118.1° |
| N26 | RU1 | C6 | C7 | 132.8° | 132.8° |
| N26 | RU1 | C6 | H6 | 19.6° | 19.6° |
| N26 | RU1 | C7 | H7 | 57.7° | 57.7° |
| N26 | RU1 | C8 | H8 | 95.6° | 95.6° |
| N26 | RU1 | C9 | H9 | 106.8° | 106.8° |
| N26 | RU1 | C10 | H10 | 63.7° | 63.6° |
| N26 | RU1 | C5 | H5 | 24.2° | 24.2° |
| RU1 | N26 | C28 | C29 | 10.8° | 10.8° |
| RU1 | N26 | C28 | H281 | 109.2° | 109.2° |
| RU1 | N26 | C28 | H282 | 129.5° | 129.5° |
| N26 | RU1 | N27 | C29 | 38.3° | 38.3° |
| N26 | RU1 | N27 | HN27 | 158.3° | 158.3° |
| C28 | N26 | RU1 | C10 | 69.4° | 69.4° |
| C28 | N26 | RU1 | N27 | 14.6° | 14.6° |
| C28 | N26 | RU1 | C9 | 64.3° | 64.3° |
| C28 | N26 | RU1 | C5 | 97.7° | 97.7° |
| C28 | N26 | RU1 | C8 | 177.6° | 177.6° |
| C28 | N26 | RU1 | CL2 | 95.8° | 95.8° |
| C28 | N26 | RU1 | C6 | 135.2° | 135.2° |
| C28 | N26 | RU1 | C7 | 165.3° | 165.3° |
| N26 | C28 | C29 | H281 | 120.0° | 120.0° |
| N26 | C28 | C29 | H282 | 118.7° | 118.7° |
| N26 | C28 | H281 | H282 | 118.7° | 118.7° |
| N26 | C28 | C29 | N27 | 43.2° | 43.2° |
| N26 | C28 | C29 | H291 | 163.2° | 163.2° |
| N26 | C28 | C29 | H292 | 77.7° | 77.7° |
| C10 | RU1 | N27 | C9 | 39.6° | 39.6° |
| C10 | RU1 | N27 | C5 | 30.6° | 30.6° |
| C10 | RU1 | N27 | C8 | 64.7° | 64.7° |
| C10 | RU1 | N27 | CL2 | 145.2° | 145.2° |
| C10 | RU1 | N27 | C6 | 42.4° | 42.4° |
| C10 | RU1 | N27 | C7 | 58.0° | 58.0° |
| C10 | RU1 | C9 | C5 | 29.1° | 29.1° |
| C10 | RU1 | C9 | C8 | 131.8° | 131.8° |
| C10 | RU1 | C9 | CL2 | 166.0° | 166.0° |
| C10 | RU1 | C9 | C6 | 66.3° | 66.3° |
| C10 | RU1 | C9 | C7 | 102.9° | 102.9° |
| C10 | RU1 | C5 | C8 | 67.8° | 67.8° |
| C10 | RU1 | C5 | CL2 | 106.6° | 106.6° |
| C10 | RU1 | C5 | C6 | 132.5° | 132.5° |
| C10 | RU1 | C5 | C7 | 104.2° | 104.2° |
| C10 | RU1 | C8 | CL2 | 152.6° | 152.6° |
| C10 | RU1 | C8 | C6 | 73.2° | 73.2° |
| C10 | RU1 | C8 | C7 | 101.9° | 101.9° |
| C10 | RU1 | CL2 | C6 | 106.0° | 106.0° |
| C10 | RU1 | CL2 | C7 | 83.9° | 83.9° |
| C10 | RU1 | C6 | C7 | 104.8° | 104.8° |
| C10 | RU1 | C6 | H6 | 142.0° | 142.0° |
| C10 | RU1 | C7 | H7 | 178.2° | 178.2° |
| C10 | RU1 | C8 | H8 | 144.5° | 144.5° |
| RU1 | C10 | C9 | H10 | 153.9° | 153.9° |
| C10 | RU1 | C9 | H9 | 113.5° | 113.5° |
| RU1 | C10 | C5 | H10 | 154.4° | 154.4° |
| C10 | RU1 | C5 | H5 | 113.8° | 113.8° |
| C10 | RU1 | N27 | C29 | 83.5° | 83.5° |
| C10 | RU1 | N27 | HN27 | 36.5° | 36.5° |
| N27 | RU1 | C9 | C5 | 112.0° | 112.0° |
| N27 | RU1 | C9 | C8 | 145.4° | 145.4° |
| N27 | RU1 | C9 | CL2 | 83.2° | 83.2° |
| N27 | RU1 | C9 | C6 | 149.1° | 149.1° |
| N27 | RU1 | C9 | C7 | 174.3° | 174.3° |
| N27 | RU1 | C5 | C8 | 125.1° | 125.1° |
| N27 | RU1 | C5 | CL2 | 164.0° | 164.0° |
| N27 | RU1 | C5 | C6 | 170.1° | 170.1° |
| N27 | RU1 | C5 | C7 | 161.6° | 161.6° |
| N27 | RU1 | C8 | CL2 | 77.7° | 77.7° |
| N27 | RU1 | C8 | C6 | 148.1° | 148.1° |
| N27 | RU1 | C8 | C7 | 176.8° | 176.8° |
| N27 | RU1 | CL2 | C6 | 175.0° | 175.0° |
| N27 | RU1 | CL2 | C7 | 162.9° | 162.9° |
| N27 | RU1 | C6 | C7 | 151.7° | 151.7° |
| N27 | RU1 | C6 | H6 | 95.1° | 95.1° |
| N27 | RU1 | C7 | H7 | 122.5° | 122.5° |
| N27 | RU1 | C8 | H8 | 69.6° | 69.6° |
| N27 | RU1 | C9 | H9 | 30.7° | 30.7° |
| N27 | RU1 | C10 | H10 | 14.1° | 14.2° |
| N27 | RU1 | C5 | H5 | 56.4° | 56.4° |
| RU1 | N27 | C29 | C28 | 54.1° | 54.1° |
| RU1 | N27 | C29 | HN27 | 120.0° | 120.0° |
| RU1 | N27 | C29 | H291 | 174.1° | 174.1° |
| RU1 | N27 | C29 | H292 | 66.8° | 66.8° |
| C9 | RU1 | C5 | C8 | 36.6° | 36.6° |
| C9 | RU1 | C5 | CL2 | 75.5° | 75.5° |
| C9 | RU1 | C5 | C6 | 101.4° | 101.4° |
| C9 | RU1 | C5 | C7 | 73.1° | 73.1° |
| C9 | RU1 | C8 | CL2 | 121.8° | 121.8° |
| C9 | RU1 | C8 | C6 | 104.0° | 104.0° |
| C9 | RU1 | C8 | C7 | 132.7° | 132.7° |
| C9 | RU1 | CL2 | C6 | 90.5° | 90.5° |
| C9 | RU1 | CL2 | C7 | 68.4° | 68.4° |
| C9 | RU1 | C6 | C7 | 65.2° | 65.2° |
| C9 | RU1 | C6 | H6 | 178.4° | 178.4° |
| C9 | RU1 | C7 | H7 | 142.4° | 142.4° |
| RU1 | C9 | C8 | H9 | 154.5° | 154.5° |
| C9 | RU1 | C8 | H8 | 113.7° | 113.7° |
| C9 | RU1 | C5 | H5 | 144.9° | 144.9° |
| C9 | RU1 | N27 | C29 | 123.2° | 123.2° |
| C9 | RU1 | N27 | HN27 | 3.1° | 3.1° |
| C5 | RU1 | C8 | CL2 | 170.6° | 170.6° |
| C5 | RU1 | C8 | C6 | 36.4° | 36.4° |
| C5 | RU1 | C8 | C7 | 65.1° | 65.1° |
| C5 | RU1 | CL2 | C6 | 19.9° | 19.9° |
| C5 | RU1 | CL2 | C7 | 2.2° | 2.2° |
| C5 | RU1 | C6 | C7 | 133.7° | 133.7° |
| RU1 | C5 | C6 | H5 | 154.3° | 154.3° |
| C5 | RU1 | C6 | H6 | 113.1° | 113.1° |
| C5 | RU1 | C7 | H7 | 141.8° | 141.8° |
| C5 | RU1 | C8 | H8 | 178.8° | 178.8° |
| C5 | RU1 | C9 | H9 | 142.6° | 142.6° |
| C5 | RU1 | N27 | C29 | 52.9° | 52.9° |
| C5 | RU1 | N27 | HN27 | 67.1° | 67.1° |
| C8 | RU1 | CL2 | C6 | 58.2° | 58.2° |
| C8 | RU1 | CL2 | C7 | 36.1° | 36.1° |
| C8 | RU1 | C6 | C7 | 28.7° | 28.7° |
| C8 | RU1 | C6 | H6 | 141.9° | 141.9° |
| RU1 | C8 | C7 | H8 | 154.5° | 154.5° |
| C8 | RU1 | C7 | H7 | 113.6° | 113.6° |
| C8 | RU1 | C10 | H10 | 142.5° | 142.7° |
| C8 | RU1 | C5 | H5 | 178.4° | 178.4° |
| C8 | RU1 | N27 | C29 | 148.2° | 148.2° |
| C8 | RU1 | N27 | HN27 | 28.2° | 28.2° |
| CL2 | RU1 | C6 | C7 | 38.0° | 38.0° |
| CL2 | RU1 | C6 | H6 | 75.2° | 75.2° |
| CL2 | RU1 | C7 | H7 | 37.6° | 37.6° |
| CL2 | RU1 | C8 | H8 | 8.1° | 8.1° |
| CL2 | RU1 | C9 | H9 | 52.5° | 52.5° |
| CL2 | RU1 | C10 | H10 | 90.2° | 90.4° |
| CL2 | RU1 | C5 | H5 | 139.6° | 139.6° |
| CL2 | RU1 | N27 | C29 | 131.2° | 131.2° |
| CL2 | RU1 | N27 | HN27 | 108.8° | 108.8° |
| RU1 | C6 | C7 | H6 | 154.8° | 154.8° |
| C6 | RU1 | C7 | H7 | 113.4° | 113.4° |
| C6 | RU1 | C8 | H8 | 142.3° | 142.3° |
| C6 | RU1 | C9 | H9 | 179.8° | 179.8° |
| C6 | RU1 | C10 | H10 | 144.0° | 143.9° |
| C6 | RU1 | N27 | C29 | 41.1° | 41.1° |
| C6 | RU1 | N27 | HN27 | 78.9° | 78.9° |
| C7 | RU1 | C9 | H9 | 143.6° | 143.6° |
| C7 | RU1 | C10 | H10 | 179.5° | 179.7° |
| C7 | RU1 | C5 | H5 | 142.0° | 142.0° |
| C7 | RU1 | N27 | C29 | 141.6° | 141.6° |
| C7 | RU1 | N27 | HN27 | 21.5° | 21.5° |
| C5 | C6 | C7 | H6 | 151.9° | 151.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.5° |
| C5 | C6 | C7 | H7 | 152.2° | 152.2° |
| C6 | C5 | C10 | C9 | 0.5° | 0.5° |
| C6 | C5 | C10 | H5 | 151.7° | 151.7° |
| C6 | C5 | C10 | H10 | 151.7° | 151.7° |
| C6 | C7 | C8 | H7 | 151.8° | 151.8° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H8 | 151.9° | 151.9° |
| C7 | C6 | C5 | C10 | 0.8° | 0.8° |
| C7 | C6 | C5 | H5 | 152.4° | 152.4° |
| H6 | C6 | C7 | C8 | 151.5° | 151.5° |
| H6 | C6 | C7 | H7 | 0.3° | 0.3° |
| H6 | C6 | C5 | C10 | 151.1° | 151.1° |
| H6 | C6 | C5 | H5 | 0.5° | 0.5° |
| C7 | C8 | C9 | H8 | 151.8° | 151.8° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | H9 | 151.8° | 151.8° |
| H7 | C7 | C8 | C9 | 151.7° | 151.7° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| C8 | C9 | C10 | H9 | 151.8° | 151.8° |
| C8 | C9 | C10 | C5 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 152.0° | 151.9° |
| H8 | C8 | C9 | C10 | 152.1° | 152.1° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C9 | C10 | C5 | H10 | 152.2° | 152.2° |
| C9 | C10 | C5 | H5 | 152.2° | 152.2° |
| H9 | C9 | C10 | C5 | 151.9° | 151.9° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| H10 | C10 | C5 | H5 | 0.0° | 0.0° |
| C29 | C28 | H281 | H282 | 118.8° | 118.8° |
| C28 | C29 | N27 | H291 | 120.0° | 120.0° |
| C28 | C29 | N27 | H292 | 120.9° | 120.9° |
| C28 | C29 | H291 | H292 | 121.0° | 121.0° |
| C28 | C29 | N27 | HN27 | 174.1° | 174.1° |
| H281 | C28 | C29 | N27 | 76.8° | 76.8° |
| H281 | C28 | C29 | H291 | 43.2° | 43.2° |
| H281 | C28 | C29 | H292 | 162.3° | 162.3° |
| H282 | C28 | C29 | N27 | 161.9° | 161.9° |
| H282 | C28 | C29 | H291 | 78.1° | 78.1° |
| H282 | C28 | C29 | H292 | 41.0° | 41.0° |
| N27 | C29 | H291 | H292 | 120.9° | 120.9° |
| H291 | C29 | N27 | HN27 | 65.9° | 65.9° |
| H292 | C29 | N27 | HN27 | 53.2° | 53.2° |
