R06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| O3 | C2 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | N3 | sing | 1.35Å | 1.35Å | |
| C6 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| N3 | C9 | sing | 1.48Å | 1.47Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | CL1 | sing | 1.80Å | 39.08Å | |
| C1 | CL2 | sing | 1.80Å | 35.68Å | |
| C5 | CL3 | sing | 1.80Å | 33.51Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | O1 | 118.9° | 120.0° |
| C5 | C4 | N2 | 119.0° | 120.0° |
| C4 | C5 | H6 | 113.2° | 109.4° |
| C4 | C5 | H7 | 113.2° | 109.4° |
| C4 | C5 | CL3 | 93.9° | 109.5° |
| O1 | C4 | N2 | 122.1° | 120.0° |
| C4 | N2 | C6 | 125.6° | 120.9° |
| C4 | N2 | C3 | 123.8° | 120.8° |
| O2 | C7 | C8 | 119.1° | 120.0° |
| O2 | C7 | N3 | 120.5° | 120.0° |
| C6 | N2 | C3 | 110.5° | 118.3° |
| N2 | C6 | N3 | 108.9° | 108.1° |
| N2 | C6 | H9 | 109.6° | 109.8° |
| N2 | C6 | H10 | 109.6° | 109.7° |
| N2 | C3 | N1 | 106.4° | 108.1° |
| N2 | C3 | H4 | 110.2° | 109.8° |
| N2 | C3 | H5 | 110.2° | 109.8° |
| O3 | C2 | C1 | 119.6° | 120.0° |
| O3 | C2 | N1 | 120.7° | 120.0° |
| C8 | C7 | N3 | 120.4° | 120.0° |
| C7 | C8 | H11 | 123.2° | 109.5° |
| C7 | C8 | H12 | 123.3° | 109.5° |
| C7 | C8 | CL1 | 36.5° | 109.4° |
| C7 | N3 | C6 | 121.1° | 120.8° |
| C7 | N3 | C9 | 127.3° | 120.9° |
| C6 | N3 | C9 | 111.5° | 118.2° |
| N3 | C6 | H9 | 109.6° | 109.8° |
| N3 | C6 | H10 | 109.6° | 109.7° |
| C1 | C2 | N1 | 119.6° | 120.0° |
| C2 | C1 | H1 | 108.1° | 109.5° |
| C2 | C1 | H2 | 108.1° | 109.5° |
| C2 | C1 | CL2 | 114.9° | 109.5° |
| C2 | N1 | C3 | 126.4° | 120.9° |
| C2 | N1 | C9 | 122.3° | 120.9° |
| N3 | C9 | N1 | 111.1° | 107.8° |
| N3 | C9 | H14 | 109.1° | 109.9° |
| N3 | C9 | H15 | 109.0° | 109.8° |
| C3 | N1 | C9 | 111.2° | 118.3° |
| N1 | C3 | H4 | 110.2° | 109.7° |
| N1 | C3 | H5 | 110.2° | 109.7° |
| N1 | C9 | H14 | 109.1° | 109.7° |
| N1 | C9 | H15 | 109.1° | 109.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | CL2 | 108.1° | 109.5° |
| H2 | C1 | CL2 | 108.1° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.7° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | CL3 | 113.2° | 109.5° |
| H7 | C5 | CL3 | 113.2° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.8° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | CL1 | 123.3° | 109.4° |
| H12 | C8 | CL1 | 123.3° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | O1 | N2 | 179.5° | 180.0° |
| C5 | C4 | N2 | C6 | 10.3° | 180.0° |
| C5 | C4 | N2 | C3 | 172.1° | 0.0° |
| C4 | C5 | H6 | H7 | 127.4° | 119.9° |
| C4 | C5 | H6 | CL3 | 105.3° | 120.0° |
| C4 | C5 | H7 | CL3 | 105.3° | 120.0° |
| O1 | C4 | N2 | C6 | 170.2° | 0.0° |
| O1 | C4 | N2 | C3 | 7.4° | 180.0° |
| O1 | C4 | C5 | H6 | 76.5° | 120.0° |
| O1 | C4 | C5 | H7 | 158.1° | 120.0° |
| O1 | C4 | C5 | CL3 | 40.8° | 0.0° |
| C4 | N2 | C6 | C3 | 177.9° | 180.0° |
| C4 | N2 | C6 | N3 | 116.2° | 130.3° |
| C4 | N2 | C3 | N1 | 113.9° | 130.3° |
| C4 | N2 | C3 | H4 | 5.5° | 10.7° |
| C4 | N2 | C3 | H5 | 126.5° | 110.0° |
| N2 | C4 | C5 | H6 | 104.0° | 60.0° |
| N2 | C4 | C5 | H7 | 21.4° | 60.0° |
| C4 | N2 | C6 | H9 | 123.9° | 10.7° |
| C4 | N2 | C6 | H10 | 3.7° | 110.1° |
| N2 | C4 | C5 | CL3 | 138.7° | 180.0° |
| O2 | C7 | C8 | N3 | 178.1° | 180.0° |
| O2 | C7 | N3 | C6 | 14.1° | 0.0° |
| O2 | C7 | N3 | C9 | 161.9° | 179.8° |
| O2 | C7 | C8 | H11 | 134.6° | 119.9° |
| O2 | C7 | C8 | H12 | 20.4° | 120.0° |
| O2 | C7 | C8 | CL1 | 122.9° | 0.0° |
| N2 | C6 | N3 | C7 | 128.3° | 130.3° |
| N2 | C6 | N3 | H9 | 119.9° | 119.7° |
| N2 | C6 | N3 | H10 | 120.0° | 119.6° |
| N2 | C6 | N3 | C9 | 55.1° | 49.9° |
| C6 | N2 | C3 | N1 | 64.0° | 49.7° |
| C6 | N2 | C3 | H4 | 176.5° | 169.3° |
| C6 | N2 | C3 | H5 | 55.6° | 70.0° |
| N2 | C6 | H9 | H10 | 120.3° | 120.7° |
| C3 | N2 | C6 | N3 | 61.6° | 49.7° |
| N2 | C3 | N1 | C2 | 115.6° | 130.3° |
| N2 | C3 | N1 | H4 | 119.5° | 119.7° |
| N2 | C3 | N1 | H5 | 119.5° | 119.7° |
| N2 | C3 | N1 | C9 | 60.9° | 50.0° |
| N2 | C3 | H4 | H5 | 121.4° | 120.7° |
| C3 | N2 | C6 | H9 | 58.3° | 169.3° |
| C3 | N2 | C6 | H10 | 178.4° | 69.9° |
| O3 | C2 | C1 | N1 | 176.9° | 180.0° |
| O3 | C2 | N1 | C3 | 134.2° | 179.7° |
| O3 | C2 | N1 | C9 | 42.0° | 0.1° |
| O3 | C2 | C1 | H1 | 119.7° | 120.0° |
| O3 | C2 | C1 | H2 | 1.2° | 119.9° |
| O3 | C2 | C1 | CL2 | 119.6° | 0.0° |
| C8 | C7 | N3 | C6 | 167.8° | 180.0° |
| C8 | C7 | N3 | C9 | 16.2° | 0.2° |
| C7 | C8 | H11 | H12 | 158.0° | 120.1° |
| C7 | C8 | H11 | CL1 | 44.0° | 119.9° |
| C7 | C8 | H12 | CL1 | 44.0° | 120.0° |
| C7 | N3 | C6 | C9 | 176.6° | 179.8° |
| C7 | N3 | C9 | N1 | 130.5° | 130.1° |
| C7 | N3 | C6 | H9 | 111.8° | 10.6° |
| C7 | N3 | C6 | H10 | 8.3° | 110.1° |
| N3 | C7 | C8 | H11 | 43.5° | 60.1° |
| N3 | C7 | C8 | H12 | 161.5° | 60.0° |
| C7 | N3 | C9 | H14 | 109.2° | 110.3° |
| C7 | N3 | C9 | H15 | 10.3° | 10.6° |
| N3 | C7 | C8 | CL1 | 59.0° | 180.0° |
| C6 | N3 | C9 | N1 | 53.1° | 50.0° |
| N3 | C6 | H9 | H10 | 120.2° | 120.7° |
| C6 | N3 | C9 | H14 | 67.2° | 69.6° |
| C6 | N3 | C9 | H15 | 173.3° | 169.5° |
| C1 | C2 | N1 | C3 | 42.7° | 0.3° |
| C1 | C2 | N1 | C9 | 141.1° | 180.0° |
| C2 | C1 | H1 | H2 | 117.5° | 120.0° |
| C2 | C1 | H1 | CL2 | 124.9° | 120.0° |
| C2 | C1 | H2 | CL2 | 125.0° | 120.0° |
| C2 | N1 | C9 | N3 | 120.0° | 130.3° |
| C2 | N1 | C3 | C9 | 176.6° | 179.7° |
| N1 | C2 | C1 | H1 | 63.4° | 60.0° |
| N1 | C2 | C1 | H2 | 178.2° | 60.0° |
| C2 | N1 | C3 | H4 | 3.9° | 10.6° |
| C2 | N1 | C3 | H5 | 124.8° | 110.0° |
| C2 | N1 | C9 | H14 | 119.8° | 110.0° |
| C2 | N1 | C9 | H15 | 0.3° | 10.7° |
| N1 | C2 | C1 | CL2 | 57.4° | 180.0° |
| N3 | C9 | N1 | C3 | 56.8° | 50.0° |
| N3 | C9 | N1 | H14 | 120.2° | 119.7° |
| N3 | C9 | N1 | H15 | 120.2° | 119.5° |
| C9 | N3 | C6 | H9 | 64.8° | 169.5° |
| C9 | N3 | C6 | H10 | 175.1° | 69.7° |
| N3 | C9 | H14 | H15 | 119.2° | 120.9° |
| N1 | C3 | H4 | H5 | 121.4° | 120.6° |
| C3 | N1 | C9 | H14 | 63.5° | 69.6° |
| C3 | N1 | C9 | H15 | 177.0° | 169.6° |
| C9 | N1 | C3 | H4 | 179.6° | 169.7° |
| C9 | N1 | C3 | H5 | 58.6° | 69.7° |
| N1 | C9 | H14 | H15 | 119.3° | 120.7° |
| H1 | C1 | H2 | CL2 | 117.5° | 120.0° |
| H6 | C5 | H7 | CL3 | 127.3° | 120.1° |
| H11 | C8 | H12 | CL1 | 158.0° | 119.9° |
