4XR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N61 | C61 | sing | 1.47Å | 1.47Å | |
| O51 | C51 | sing | 1.35Å | 1.34Å | |
| O51 | C11 | sing | 1.43Å | 1.48Å | |
| C31 | C41 | sing | 1.50Å | 1.40Å | |
| C31 | C21 | sing | 1.53Å | 1.52Å | |
| C51 | C41 | doub | 1.31Å | 1.40Å | |
| C51 | C61 | sing | 1.51Å | 1.36Å | |
| O11 | C11 | sing | 1.43Å | 1.48Å | |
| C11 | C21 | sing | 1.53Å | 1.58Å | |
| N21 | C21 | sing | 1.47Å | 1.49Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| N21 | H4 | sing | 1.01Å | 1.00Å | |
| N21 | H5 | sing | 1.01Å | 1.00Å | |
| C31 | H7 | sing | 1.09Å | 1.10Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| C41 | H9 | sing | 1.08Å | 1.08Å | |
| C61 | H10 | sing | 1.09Å | 1.10Å | |
| C61 | H11 | sing | 1.09Å | 1.10Å | |
| N61 | H12 | sing | 1.01Å | 1.00Å | |
| N61 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N61 | C61 | C51 | 107.3° | 109.5° |
| N61 | C61 | H10 | 110.0° | 109.5° |
| N61 | C61 | H11 | 110.1° | 109.5° |
| C61 | N61 | H12 | 109.5° | 111.0° |
| C61 | N61 | H13 | 109.5° | 111.0° |
| C51 | O51 | C11 | 106.4° | 117.6° |
| O51 | C51 | C41 | 120.3° | 123.4° |
| O51 | C51 | C61 | 114.9° | 118.3° |
| O51 | C11 | O11 | 111.3° | 109.7° |
| O51 | C11 | C21 | 113.8° | 108.2° |
| O51 | C11 | H2 | 107.0° | 109.8° |
| C41 | C31 | C21 | 103.2° | 109.4° |
| C31 | C41 | C51 | 119.1° | 122.5° |
| C41 | C31 | H7 | 111.0° | 109.5° |
| C41 | C31 | H8 | 111.0° | 109.5° |
| C31 | C41 | H9 | 120.4° | 118.7° |
| C31 | C21 | C11 | 112.3° | 108.2° |
| C31 | C21 | N21 | 111.7° | 109.8° |
| C31 | C21 | H3 | 106.8° | 109.7° |
| C21 | C31 | H7 | 111.0° | 109.5° |
| C21 | C31 | H8 | 111.0° | 109.5° |
| C41 | C51 | C61 | 124.8° | 118.3° |
| C51 | C41 | H9 | 120.5° | 118.8° |
| C51 | C61 | H10 | 110.0° | 109.4° |
| C51 | C61 | H11 | 110.0° | 109.5° |
| O11 | C11 | C21 | 111.3° | 109.7° |
| C11 | O11 | H1 | 109.5° | 114.0° |
| O11 | C11 | H2 | 107.0° | 109.6° |
| C11 | C21 | N21 | 112.3° | 109.8° |
| C21 | C11 | H2 | 105.9° | 109.7° |
| C11 | C21 | H3 | 106.1° | 109.7° |
| N21 | C21 | H3 | 107.1° | 109.7° |
| C21 | N21 | H4 | 109.5° | 111.0° |
| C21 | N21 | H5 | 109.5° | 111.0° |
| H4 | N21 | H5 | 109.4° | 111.0° |
| H7 | C31 | H8 | 109.5° | 109.5° |
| H10 | C61 | H11 | 109.4° | 109.4° |
| H12 | N61 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N61 | C61 | C51 | O51 | 125.2° | 65.0° |
| N61 | C61 | C51 | C41 | 57.1° | 115.0° |
| N61 | C61 | C51 | H10 | 119.7° | 120.0° |
| N61 | C61 | C51 | H11 | 119.7° | 120.1° |
| N61 | C61 | H10 | H11 | 121.0° | 120.0° |
| C61 | N61 | H12 | H13 | 120.0° | 124.0° |
| O51 | C51 | C41 | C31 | 2.3° | 0.4° |
| O51 | C51 | C41 | C61 | 177.6° | 180.0° |
| C51 | O51 | C11 | O11 | 173.5° | 167.3° |
| C51 | O51 | C11 | C21 | 46.6° | 47.6° |
| C51 | O51 | C11 | H2 | 69.9° | 72.2° |
| O51 | C51 | C41 | H9 | 177.7° | 179.6° |
| O51 | C51 | C61 | H10 | 5.5° | 55.0° |
| O51 | C51 | C61 | H11 | 115.1° | 175.0° |
| O51 | C11 | C21 | C31 | 2.4° | 62.4° |
| C11 | O51 | C51 | C41 | 50.4° | 16.7° |
| C11 | O51 | C51 | C61 | 127.4° | 163.3° |
| O51 | C11 | O11 | C21 | 128.2° | 118.8° |
| O51 | C11 | O11 | H2 | 116.6° | 120.7° |
| O51 | C11 | C21 | H2 | 117.2° | 119.8° |
| O51 | C11 | C21 | N21 | 129.3° | 57.3° |
| O51 | C11 | O11 | H1 | 180.0° | 61.2° |
| O51 | C11 | C21 | H3 | 114.0° | 177.9° |
| C41 | C31 | C21 | H7 | 119.0° | 120.0° |
| C41 | C31 | C21 | H8 | 119.0° | 120.0° |
| C31 | C41 | C51 | H9 | 180.0° | 180.0° |
| C31 | C41 | C51 | C61 | 179.8° | 179.5° |
| C41 | C31 | C21 | C11 | 49.2° | 46.8° |
| C41 | C31 | C21 | N21 | 176.4° | 72.9° |
| C41 | C31 | C21 | H3 | 66.7° | 166.5° |
| C41 | C31 | H7 | H8 | 122.9° | 120.0° |
| C21 | C31 | C41 | C51 | 53.3° | 17.5° |
| C31 | C21 | C11 | O11 | 124.5° | 177.9° |
| C31 | C21 | C11 | N21 | 126.9° | 119.7° |
| C31 | C21 | C11 | H3 | 116.4° | 119.6° |
| C31 | C21 | N21 | H3 | 116.6° | 120.6° |
| C31 | C21 | C11 | H2 | 119.6° | 57.4° |
| C31 | C21 | N21 | H4 | 180.0° | 178.7° |
| C31 | C21 | N21 | H5 | 60.0° | 57.3° |
| C21 | C31 | H7 | H8 | 122.9° | 120.0° |
| C21 | C31 | C41 | H9 | 126.8° | 162.5° |
| C51 | C41 | C31 | H7 | 172.2° | 137.5° |
| C51 | C41 | C31 | H8 | 65.7° | 102.5° |
| C41 | C51 | C61 | H10 | 176.8° | 125.0° |
| C41 | C51 | C61 | H11 | 62.6° | 5.1° |
| C61 | C51 | C41 | H9 | 0.2° | 0.4° |
| C51 | C61 | H10 | H11 | 121.0° | 120.0° |
| C51 | C61 | N61 | H12 | 180.0° | 56.0° |
| C51 | C61 | N61 | H13 | 60.0° | 180.0° |
| O11 | C11 | C21 | H2 | 115.9° | 120.5° |
| O11 | C11 | C21 | N21 | 2.4° | 62.4° |
| O11 | C11 | C21 | H3 | 119.2° | 58.2° |
| C11 | C21 | N21 | H3 | 116.2° | 120.6° |
| C21 | C11 | O11 | H1 | 51.8° | 180.0° |
| C11 | C21 | N21 | H4 | 52.8° | 60.0° |
| C11 | C21 | N21 | H5 | 172.8° | 176.1° |
| C11 | C21 | C31 | H7 | 168.2° | 166.9° |
| C11 | C21 | C31 | H8 | 69.8° | 73.1° |
| N21 | C21 | C11 | H2 | 113.5° | 177.1° |
| C21 | N21 | H4 | H5 | 120.0° | 124.0° |
| N21 | C21 | C31 | H7 | 64.6° | 47.1° |
| N21 | C21 | C31 | H8 | 57.4° | 167.1° |
| H1 | O11 | C11 | H2 | 63.4° | 59.5° |
| H2 | C11 | C21 | H3 | 3.3° | 62.3° |
| H3 | C21 | N21 | H4 | 63.4° | 60.7° |
| H3 | C21 | N21 | H5 | 56.6° | 63.3° |
| H3 | C21 | C31 | H7 | 52.2° | 73.5° |
| H3 | C21 | C31 | H8 | 174.2° | 46.5° |
| H7 | C31 | C41 | H9 | 7.8° | 42.5° |
| H8 | C31 | C41 | H9 | 114.3° | 77.5° |
| H10 | C61 | N61 | H12 | 60.3° | 64.0° |
| H10 | C61 | N61 | H13 | 59.7° | 60.0° |
| H11 | C61 | N61 | H12 | 60.3° | 176.1° |
| H11 | C61 | N61 | H13 | 179.7° | 59.9° |
