4RW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C7 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.52Å | 1.53Å | |
| C4 | C8 | sing | 1.53Å | 1.51Å | |
| C5 | S11 | sing | 1.81Å | 1.82Å | |
| C8 | N10 | sing | 1.45Å | 1.48Å | |
| N10 | C6 | doub | 1.28Å | 1.30Å | |
| S11 | C6 | sing | 1.76Å | 1.77Å | |
| C6 | N9 | sing | 1.38Å | 1.37Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 109.8° | 109.4° |
| C1 | C3 | C7 | 109.8° | 109.4° |
| C3 | C1 | H2 | 109.4° | 109.4° |
| C3 | C1 | H3 | 109.4° | 109.5° |
| C1 | C3 | H8 | 109.4° | 109.5° |
| C1 | C3 | H9 | 109.4° | 109.4° |
| C1 | C2 | C4 | 111.1° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H10 | 109.1° | 109.5° |
| C1 | C2 | H11 | 109.1° | 109.5° |
| C3 | C7 | C5 | 110.9° | 109.2° |
| C3 | C7 | C8 | 113.8° | 109.8° |
| C3 | C7 | H1 | 106.9° | 109.6° |
| C7 | C3 | H8 | 109.4° | 109.5° |
| C7 | C3 | H9 | 109.4° | 109.5° |
| C2 | C4 | C8 | 111.1° | 109.5° |
| C2 | C4 | H6 | 109.1° | 109.5° |
| C2 | C4 | H7 | 109.1° | 109.4° |
| C4 | C2 | H10 | 109.1° | 109.4° |
| C4 | C2 | H11 | 109.1° | 109.5° |
| C5 | C7 | C8 | 111.0° | 109.3° |
| C7 | C5 | S11 | 112.4° | 107.9° |
| C5 | C7 | H1 | 107.0° | 109.5° |
| C7 | C5 | H4 | 108.8° | 109.8° |
| C7 | C5 | H5 | 108.7° | 109.8° |
| C7 | C8 | C4 | 108.3° | 109.9° |
| C7 | C8 | N10 | 117.4° | 113.1° |
| C8 | C7 | H1 | 106.8° | 109.5° |
| C7 | C8 | H12 | 108.1° | 107.9° |
| C4 | C8 | N10 | 105.5° | 110.7° |
| C8 | C4 | H6 | 109.1° | 109.5° |
| C8 | C4 | H7 | 109.1° | 109.4° |
| C4 | C8 | H12 | 108.4° | 107.8° |
| C5 | S11 | C6 | 105.5° | 99.7° |
| S11 | C5 | H4 | 108.7° | 109.8° |
| S11 | C5 | H5 | 108.7° | 109.7° |
| C8 | N10 | C6 | 120.2° | 128.7° |
| N10 | C8 | H12 | 108.8° | 107.2° |
| N10 | C6 | S11 | 125.9° | 123.9° |
| N10 | C6 | N9 | 122.8° | 118.0° |
| S11 | C6 | N9 | 111.3° | 118.1° |
| C6 | N9 | H13 | 120.0° | 120.0° |
| C6 | N9 | H14 | 120.0° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.8° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H13 | N9 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | H2 | 120.0° | 120.0° |
| C3 | C1 | C2 | H3 | 120.0° | 120.0° |
| C1 | C3 | C7 | H8 | 120.0° | 120.0° |
| C1 | C3 | C7 | H9 | 120.0° | 119.9° |
| C3 | C1 | C2 | C4 | 58.7° | 60.3° |
| C1 | C3 | C7 | C5 | 177.5° | 179.2° |
| C1 | C3 | C7 | C8 | 56.4° | 59.4° |
| C1 | C3 | C7 | H1 | 61.2° | 60.9° |
| C3 | C1 | H2 | H3 | 119.8° | 120.0° |
| C1 | C3 | H8 | H9 | 119.9° | 120.0° |
| C3 | C1 | C2 | H10 | 178.9° | 179.8° |
| C3 | C1 | C2 | H11 | 61.5° | 59.7° |
| C2 | C1 | C3 | C7 | 56.1° | 60.0° |
| C1 | C2 | C4 | H10 | 120.2° | 119.9° |
| C1 | C2 | C4 | H11 | 120.3° | 120.0° |
| C1 | C2 | C4 | C8 | 59.3° | 59.9° |
| C2 | C1 | H2 | H3 | 119.9° | 120.0° |
| C1 | C2 | C4 | H6 | 60.9° | 60.2° |
| C1 | C2 | C4 | H7 | 179.6° | 179.8° |
| C2 | C1 | C3 | H8 | 63.9° | 180.0° |
| C2 | C1 | C3 | H9 | 176.2° | 60.0° |
| C1 | C2 | H10 | H11 | 119.3° | 120.1° |
| C3 | C7 | C5 | C8 | 127.6° | 120.1° |
| C3 | C7 | C5 | H1 | 116.2° | 120.0° |
| C3 | C7 | C8 | H1 | 117.7° | 120.4° |
| C3 | C7 | C8 | C4 | 55.5° | 59.3° |
| C3 | C7 | C5 | S11 | 75.5° | 49.7° |
| C3 | C7 | C8 | N10 | 63.7° | 65.0° |
| C7 | C3 | C1 | H2 | 63.9° | 60.0° |
| C7 | C3 | C1 | H3 | 176.2° | 180.0° |
| C3 | C7 | C5 | H4 | 44.9° | 70.0° |
| C3 | C7 | C5 | H5 | 164.1° | 169.2° |
| C7 | C3 | H8 | H9 | 119.8° | 120.1° |
| C3 | C7 | C8 | H12 | 172.8° | 176.6° |
| C2 | C4 | C8 | C7 | 55.8° | 59.4° |
| C2 | C4 | C8 | H6 | 120.3° | 120.1° |
| C2 | C4 | C8 | H7 | 120.3° | 119.9° |
| C2 | C4 | C8 | N10 | 70.8° | 66.2° |
| C4 | C2 | C1 | H2 | 61.3° | 59.6° |
| C4 | C2 | C1 | H3 | 178.7° | 179.7° |
| C2 | C4 | H6 | H7 | 119.2° | 120.0° |
| C4 | C2 | H10 | H11 | 119.3° | 120.1° |
| C2 | C4 | C8 | H12 | 172.9° | 176.8° |
| C5 | C7 | C8 | H1 | 116.3° | 119.9° |
| C5 | C7 | C8 | C4 | 178.5° | 179.0° |
| C7 | C5 | S11 | H4 | 120.5° | 119.7° |
| C7 | C5 | S11 | H5 | 120.4° | 119.6° |
| C5 | C7 | C8 | N10 | 62.3° | 54.7° |
| C7 | C5 | S11 | C6 | 21.4° | 47.6° |
| C7 | C5 | H4 | H5 | 118.7° | 120.8° |
| C5 | C7 | C3 | H8 | 62.5° | 60.8° |
| C5 | C7 | C3 | H9 | 57.5° | 59.3° |
| C5 | C7 | C8 | H12 | 61.2° | 63.7° |
| C7 | C8 | C4 | N10 | 126.5° | 125.6° |
| C7 | C8 | C4 | H12 | 117.1° | 117.4° |
| C8 | C7 | C5 | S11 | 52.1° | 70.5° |
| C7 | C8 | N10 | H12 | 123.2° | 118.8° |
| C7 | C8 | N10 | C6 | 34.1° | 18.8° |
| C8 | C7 | C5 | H4 | 172.5° | 169.9° |
| C8 | C7 | C5 | H5 | 68.3° | 49.1° |
| C7 | C8 | C4 | H6 | 64.5° | 60.7° |
| C7 | C8 | C4 | H7 | 176.0° | 179.4° |
| C8 | C7 | C3 | H8 | 63.6° | 179.5° |
| C8 | C7 | C3 | H9 | 176.5° | 60.5° |
| C4 | C8 | N10 | H12 | 116.1° | 117.4° |
| C4 | C8 | N10 | C6 | 154.8° | 142.6° |
| C4 | C8 | C7 | H1 | 62.2° | 61.1° |
| C8 | C4 | H6 | H7 | 119.2° | 120.0° |
| C8 | C4 | C2 | H10 | 179.6° | 179.8° |
| C8 | C4 | C2 | H11 | 60.9° | 60.1° |
| C5 | S11 | C6 | N10 | 5.5° | 15.5° |
| C5 | S11 | C6 | N9 | 175.0° | 164.5° |
| S11 | C5 | C7 | H1 | 168.2° | 169.6° |
| S11 | C5 | H4 | H5 | 118.7° | 120.7° |
| C8 | N10 | C6 | S11 | 0.1° | 1.4° |
| C8 | N10 | C6 | N9 | 179.6° | 178.6° |
| N10 | C8 | C7 | H1 | 178.6° | 174.6° |
| N10 | C8 | C4 | H6 | 169.0° | 173.7° |
| N10 | C8 | C4 | H7 | 49.5° | 53.7° |
| N10 | C6 | S11 | N9 | 179.5° | 180.0° |
| C6 | N10 | C8 | H12 | 89.1° | 100.0° |
| N10 | C6 | N9 | H13 | 0.0° | 0.0° |
| N10 | C6 | N9 | H14 | 180.0° | 180.0° |
| C6 | S11 | C5 | H4 | 141.9° | 167.2° |
| C6 | S11 | C5 | H5 | 99.0° | 72.0° |
| S11 | C6 | N9 | H13 | 179.6° | 180.0° |
| S11 | C6 | N9 | H14 | 0.5° | 0.0° |
| C6 | N9 | H13 | H14 | 180.0° | 180.0° |
| H1 | C7 | C5 | H4 | 71.3° | 50.0° |
| H1 | C7 | C5 | H5 | 47.8° | 70.8° |
| H1 | C7 | C3 | H8 | 178.8° | 59.1° |
| H1 | C7 | C3 | H9 | 58.8° | 179.2° |
| H1 | C7 | C8 | H12 | 55.1° | 56.2° |
| H2 | C1 | C3 | H8 | 176.0° | 60.0° |
| H2 | C1 | C3 | H9 | 56.1° | 180.0° |
| H2 | C1 | C2 | H10 | 58.9° | 60.3° |
| H2 | C1 | C2 | H11 | 178.4° | 179.6° |
| H3 | C1 | C3 | H8 | 56.1° | 60.0° |
| H3 | C1 | C3 | H9 | 63.8° | 60.0° |
| H3 | C1 | C2 | H10 | 61.0° | 59.8° |
| H3 | C1 | C2 | H11 | 58.5° | 60.3° |
| H6 | C4 | C2 | H10 | 59.3° | 59.7° |
| H6 | C4 | C2 | H11 | 178.8° | 179.8° |
| H6 | C4 | C8 | H12 | 52.6° | 56.7° |
| H7 | C4 | C2 | H10 | 60.2° | 60.3° |
| H7 | C4 | C2 | H11 | 59.3° | 59.8° |
| H7 | C4 | C8 | H12 | 66.9° | 63.3° |
