4KR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| O2 | C1 | doub | 1.21Å | 1.19Å | |
| C1 | O3 | sing | 1.34Å | 1.42Å | |
| C2 | S1 | sing | 1.82Å | 1.80Å | |
| S1 | C6 | sing | 1.82Å | 1.78Å | |
| C3 | C2 | sing | 1.49Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C13 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | doub | 1.32Å | 1.34Å | |
| C13 | O3 | sing | 1.45Å | 1.48Å | |
| C10 | C4 | sing | 1.47Å | 1.50Å | |
| C4 | N5 | sing | 1.41Å | 1.40Å | |
| C10 | O4 | sing | 1.35Å | 1.23Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | C8 | sing | 1.32Å | 1.35Å | |
| N5 | C6 | sing | 1.49Å | 1.47Å | |
| O5 | C10 | doub | 1.22Å | 1.27Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.50Å | 1.55Å | |
| N14 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O9 | C8 | doub | 1.21Å | 1.20Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N14 | HN14 | sing | 1.01Å | 1.00Å | |
| N14 | HN1A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | HA | 109.5° | 109.5° |
| C1 | C | HB | 109.5° | 109.5° |
| C | C1 | O2 | 123.9° | 120.0° |
| C | C1 | O3 | 112.9° | 120.0° |
| H | C | HA | 109.4° | 109.5° |
| H | C | HB | 109.5° | 109.4° |
| HA | C | HB | 109.5° | 109.5° |
| O2 | C1 | O3 | 123.2° | 120.0° |
| C1 | O3 | C13 | 118.8° | 117.0° |
| C2 | S1 | C6 | 92.3° | 100.7° |
| S1 | C2 | C3 | 116.5° | 112.0° |
| S1 | C2 | H2 | 107.7° | 109.0° |
| S1 | C2 | H2A | 107.7° | 109.0° |
| S1 | C6 | N5 | 108.8° | 106.4° |
| S1 | C6 | C7 | 119.5° | 115.5° |
| S1 | C6 | H6 | 110.7° | 114.1° |
| C3 | C2 | H2 | 107.7° | 109.0° |
| C3 | C2 | H2A | 107.7° | 108.9° |
| C2 | C3 | C13 | 114.8° | 116.0° |
| C2 | C3 | C4 | 123.5° | 128.0° |
| H2 | C2 | H2A | 109.5° | 109.0° |
| C13 | C3 | C4 | 121.7° | 116.0° |
| C3 | C13 | O3 | 104.8° | 109.4° |
| C3 | C13 | H13 | 110.6° | 109.5° |
| C3 | C13 | H13A | 110.6° | 109.5° |
| C3 | C4 | C10 | 124.5° | 119.8° |
| C3 | C4 | N5 | 118.9° | 120.4° |
| O3 | C13 | H13 | 110.7° | 109.5° |
| O3 | C13 | H13A | 110.6° | 109.5° |
| C10 | C4 | N5 | 116.5° | 119.8° |
| C4 | C10 | O4 | 119.1° | 120.0° |
| C4 | C10 | O5 | 116.6° | 120.0° |
| C4 | N5 | C8 | 138.5° | 140.8° |
| C4 | N5 | C6 | 124.6° | 126.9° |
| C10 | O4 | HO4 | 109.5° | 117.0° |
| O4 | C10 | O5 | 124.3° | 120.0° |
| C8 | N5 | C6 | 96.7° | 92.1° |
| N5 | C8 | C7 | 91.2° | 92.8° |
| N5 | C8 | O9 | 132.9° | 133.7° |
| N5 | C6 | C7 | 86.3° | 86.3° |
| N5 | C6 | H6 | 115.4° | 115.4° |
| C7 | C6 | H6 | 113.9° | 115.8° |
| C6 | C7 | C8 | 85.6° | 84.3° |
| C6 | C7 | N14 | 118.3° | 114.0° |
| C6 | C7 | H7 | 111.3° | 114.1° |
| C8 | C7 | N14 | 114.5° | 114.2° |
| C8 | C7 | H7 | 111.4° | 114.1° |
| C7 | C8 | O9 | 135.9° | 133.6° |
| N14 | C7 | H7 | 112.9° | 113.2° |
| C7 | N14 | HN14 | 109.5° | 111.0° |
| C7 | N14 | HN1A | 109.5° | 111.0° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| HN14 | N14 | HN1A | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | H | HA | 120.0° | 120.0° |
| C1 | C | H | HB | 120.0° | 119.9° |
| C1 | C | HA | HB | 120.0° | 120.0° |
| C | C1 | O2 | O3 | 179.9° | 179.9° |
| C | C1 | O3 | C13 | 179.0° | 174.9° |
| H | C | HA | HB | 120.0° | 120.0° |
| H | C | C1 | O2 | 0.0° | 175.0° |
| H | C | C1 | O3 | 179.9° | 5.1° |
| HA | C | C1 | O2 | 120.0° | 64.9° |
| HA | C | C1 | O3 | 60.1° | 114.9° |
| HB | C | C1 | O2 | 120.0° | 55.1° |
| HB | C | C1 | O3 | 59.9° | 125.0° |
| O2 | C1 | O3 | C13 | 1.1° | 5.0° |
| C1 | O3 | C13 | C3 | 167.7° | 175.1° |
| C1 | O3 | C13 | H13 | 73.0° | 55.1° |
| C1 | O3 | C13 | H13A | 48.5° | 64.9° |
| S1 | C2 | C3 | H2 | 121.0° | 120.7° |
| S1 | C2 | C3 | H2A | 121.0° | 120.5° |
| S1 | C2 | H2 | H2A | 116.8° | 118.8° |
| S1 | C2 | C3 | C13 | 161.6° | 158.3° |
| S1 | C2 | C3 | C4 | 18.6° | 21.7° |
| C2 | S1 | C6 | N5 | 61.0° | 51.8° |
| C2 | S1 | C6 | C7 | 157.7° | 145.5° |
| C2 | S1 | C6 | H6 | 66.9° | 76.6° |
| C6 | S1 | C2 | C3 | 48.4° | 43.7° |
| C6 | S1 | C2 | H2 | 72.7° | 77.0° |
| C6 | S1 | C2 | H2A | 169.4° | 164.2° |
| S1 | C6 | N5 | C4 | 52.4° | 44.2° |
| S1 | C6 | N5 | C8 | 123.4° | 132.0° |
| S1 | C6 | N5 | C7 | 120.0° | 115.5° |
| S1 | C6 | N5 | H6 | 125.2° | 127.6° |
| S1 | C6 | C7 | H6 | 134.2° | 137.1° |
| S1 | C6 | C7 | C8 | 112.6° | 121.0° |
| S1 | C6 | C7 | N14 | 3.0° | 7.0° |
| S1 | C6 | C7 | H7 | 136.1° | 125.2° |
| C3 | C2 | H2 | H2A | 116.8° | 118.7° |
| C2 | C3 | C13 | C4 | 179.8° | 180.0° |
| C2 | C3 | C13 | O3 | 71.2° | 0.9° |
| C2 | C3 | C4 | C10 | 169.7° | 177.7° |
| C2 | C3 | C4 | N5 | 7.3° | 2.2° |
| C2 | C3 | C13 | H13 | 48.1° | 119.1° |
| C2 | C3 | C13 | H13A | 169.6° | 120.9° |
| H2 | C2 | C3 | C13 | 77.4° | 81.0° |
| H2 | C2 | C3 | C4 | 102.4° | 99.0° |
| H2A | C2 | C3 | C13 | 40.5° | 37.8° |
| H2A | C2 | C3 | C4 | 139.6° | 142.3° |
| C3 | C13 | O3 | H13 | 119.3° | 120.0° |
| C3 | C13 | O3 | H13A | 119.2° | 120.0° |
| C13 | C3 | C4 | C10 | 10.5° | 2.3° |
| C13 | C3 | C4 | N5 | 172.5° | 177.8° |
| C3 | C13 | H13 | H13A | 122.2° | 120.0° |
| C4 | C3 | C13 | O3 | 108.7° | 179.0° |
| C3 | C4 | C10 | N5 | 177.1° | 179.9° |
| C3 | C4 | C10 | O4 | 65.4° | 5.9° |
| C3 | C4 | N5 | C8 | 162.4° | 157.9° |
| C3 | C4 | N5 | C6 | 11.3° | 16.1° |
| C3 | C4 | C10 | O5 | 113.9° | 174.3° |
| C4 | C3 | C13 | H13 | 132.1° | 60.9° |
| C4 | C3 | C13 | H13A | 10.6° | 59.0° |
| O3 | C13 | H13 | H13A | 122.2° | 120.0° |
| C4 | C10 | O4 | O5 | 179.2° | 179.9° |
| C4 | C10 | O4 | HO4 | 179.2° | 175.1° |
| C10 | C4 | N5 | C8 | 14.8° | 22.2° |
| C10 | C4 | N5 | C6 | 171.4° | 163.8° |
| N5 | C4 | C10 | O4 | 117.5° | 174.2° |
| C4 | N5 | C8 | C6 | 174.9° | 175.2° |
| N5 | C4 | C10 | O5 | 63.2° | 5.7° |
| C4 | N5 | C6 | C7 | 172.5° | 159.7° |
| C4 | N5 | C6 | H6 | 72.7° | 83.4° |
| C4 | N5 | C8 | C7 | 171.4° | 158.6° |
| C4 | N5 | C8 | O9 | 8.7° | 21.5° |
| HO4 | O4 | C10 | O5 | 0.0° | 5.0° |
| C8 | N5 | C6 | C7 | 3.4° | 16.5° |
| C8 | N5 | C6 | H6 | 111.4° | 100.3° |
| N5 | C8 | C7 | O9 | 179.9° | 180.0° |
| N5 | C8 | C7 | N14 | 115.9° | 97.4° |
| N5 | C8 | C7 | H7 | 114.4° | 130.3° |
| N5 | C6 | C7 | H6 | 116.2° | 116.5° |
| N5 | C6 | C7 | N14 | 112.6° | 99.4° |
| N5 | C6 | C7 | H7 | 114.3° | 128.5° |
| C6 | N5 | C8 | O9 | 176.5° | 163.3° |
| C6 | C7 | C8 | N14 | 119.1° | 113.8° |
| C6 | C7 | C8 | H7 | 111.2° | 113.9° |
| C6 | C7 | N14 | H7 | 132.4° | 132.6° |
| C6 | C7 | C8 | O9 | 176.7° | 163.6° |
| C6 | C7 | N14 | HN14 | 180.0° | 179.9° |
| C6 | C7 | N14 | HN1A | 60.0° | 56.0° |
| H6 | C6 | C7 | C8 | 113.3° | 101.9° |
| H6 | C6 | C7 | N14 | 131.2° | 144.1° |
| H6 | C6 | C7 | H7 | 2.0° | 12.0° |
| C8 | C7 | N14 | H7 | 129.0° | 132.7° |
| C8 | C7 | N14 | HN14 | 81.4° | 85.4° |
| C8 | C7 | N14 | HN1A | 38.6° | 38.7° |
| N14 | C7 | C8 | O9 | 64.2° | 82.6° |
| C7 | N14 | HN14 | HN1A | 120.0° | 124.0° |
| H7 | C7 | C8 | O9 | 65.5° | 49.7° |
| H7 | C7 | N14 | HN14 | 47.6° | 47.4° |
| H7 | C7 | N14 | HN1A | 167.5° | 171.4° |
