CLC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | doub | 1.21Å | 1.22Å | |
| O2 | C21 | sing | 1.43Å | 1.47Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| N2 | C11 | sing | 1.35Å | 1.36Å | |
| N2 | C22 | sing | 1.46Å | 1.46Å | |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| O4 | C50 | sing | 1.43Å | 1.42Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | sing | 1.51Å | 1.60Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C50 | C22 | sing | 1.53Å | 1.58Å | |
| C50 | C1 | sing | 1.51Å | 1.55Å | |
| C50 | H50 | sing | 1.09Å | 1.11Å | |
| C22 | H22 | sing | 1.09Å | 1.11Å | |
| C1 | C2 | doub | 1.38Å | 1.49Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | HB | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | N4 | sing | 1.35Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N4 | O5 | sing | 1.22Å | 1.24Å | |
| N4 | O6 | doub | 1.22Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | N2 | 129.6° | 120.0° |
| O1 | C11 | C12 | 119.1° | 120.0° |
| C21 | O2 | HA | 107.5° | 106.8° |
| O2 | C21 | C22 | 107.4° | 109.5° |
| O2 | C21 | H211 | 112.9° | 109.5° |
| O2 | C21 | H212 | 112.9° | 109.4° |
| C11 | N2 | C22 | 124.6° | 120.0° |
| C11 | N2 | H2 | 117.7° | 120.0° |
| N2 | C11 | C12 | 111.3° | 120.1° |
| C22 | N2 | H2 | 117.7° | 120.0° |
| N2 | C22 | C21 | 107.5° | 109.5° |
| N2 | C22 | C50 | 112.7° | 109.5° |
| N2 | C22 | H22 | 107.4° | 109.4° |
| C50 | O4 | H4 | 105.5° | 106.7° |
| O4 | C50 | C22 | 105.5° | 109.5° |
| O4 | C50 | C1 | 106.0° | 109.5° |
| O4 | C50 | H50 | 110.8° | 109.4° |
| C11 | C12 | H121 | 119.1° | 109.5° |
| C11 | C12 | H122 | 108.8° | 109.5° |
| C11 | C12 | H123 | 108.7° | 109.5° |
| H121 | C12 | H122 | 108.7° | 109.4° |
| H121 | C12 | H123 | 108.8° | 109.5° |
| H122 | C12 | H123 | 101.3° | 109.5° |
| C22 | C21 | H211 | 113.0° | 109.5° |
| C22 | C21 | H212 | 113.0° | 109.5° |
| C21 | C22 | C50 | 114.1° | 109.5° |
| C21 | C22 | H22 | 107.4° | 109.5° |
| H211 | C21 | H212 | 97.5° | 109.4° |
| C22 | C50 | C1 | 113.0° | 109.5° |
| C22 | C50 | H50 | 110.7° | 109.5° |
| C50 | C22 | H22 | 107.4° | 109.4° |
| C1 | C50 | H50 | 110.7° | 109.5° |
| C50 | C1 | C2 | 117.2° | 119.8° |
| C50 | C1 | C6 | 124.1° | 119.8° |
| C2 | C1 | C6 | 118.7° | 120.4° |
| C1 | C2 | C3 | 120.5° | 120.3° |
| C1 | C2 | HB | 119.7° | 119.9° |
| C1 | C6 | C5 | 120.5° | 120.3° |
| C1 | C6 | H6 | 119.8° | 119.9° |
| C3 | C2 | HB | 119.7° | 119.8° |
| C2 | C3 | C4 | 118.6° | 119.7° |
| C2 | C3 | H3 | 120.7° | 120.1° |
| C4 | C3 | H3 | 120.7° | 120.1° |
| C3 | C4 | C5 | 123.6° | 119.5° |
| C3 | C4 | N4 | 123.6° | 120.2° |
| C5 | C4 | N4 | 112.8° | 120.2° |
| C4 | C5 | C6 | 118.1° | 119.8° |
| C4 | C5 | H5 | 120.9° | 120.1° |
| C4 | N4 | O5 | 117.2° | 120.0° |
| C4 | N4 | O6 | 118.6° | 120.0° |
| C6 | C5 | H5 | 120.9° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| O5 | N4 | O6 | 124.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | N2 | C12 | 179.7° | 179.9° |
| O1 | C11 | N2 | C22 | 0.4° | 0.1° |
| O1 | C11 | N2 | H2 | 179.6° | 180.0° |
| O1 | C11 | C12 | H121 | 180.0° | 0.0° |
| O1 | C11 | C12 | H122 | 54.7° | 120.0° |
| O1 | C11 | C12 | H123 | 54.7° | 120.0° |
| O2 | C21 | C22 | N2 | 53.2° | 60.1° |
| O2 | C21 | C22 | H211 | 125.2° | 120.1° |
| O2 | C21 | C22 | H212 | 125.2° | 120.0° |
| O2 | C21 | H211 | H212 | 118.9° | 120.0° |
| O2 | C21 | C22 | C50 | 179.0° | 60.0° |
| O2 | C21 | C22 | H22 | 62.1° | 180.0° |
| HA | O2 | C21 | C22 | 180.0° | 180.0° |
| HA | O2 | C21 | H211 | 54.8° | 59.9° |
| HA | O2 | C21 | H212 | 54.7° | 60.0° |
| C11 | N2 | C22 | H2 | 180.0° | 179.9° |
| N2 | C11 | C12 | H121 | 0.3° | 179.9° |
| N2 | C11 | C12 | H122 | 125.5° | 60.0° |
| N2 | C11 | C12 | H123 | 125.0° | 60.0° |
| C11 | N2 | C22 | C21 | 125.5° | 90.0° |
| C11 | N2 | C22 | C50 | 107.9° | 149.9° |
| C11 | N2 | C22 | H22 | 10.2° | 30.0° |
| N2 | C22 | C50 | O4 | 175.1° | 60.0° |
| C22 | N2 | C11 | C12 | 179.9° | 180.0° |
| N2 | C22 | C21 | C50 | 125.8° | 120.0° |
| N2 | C22 | C21 | H22 | 115.3° | 120.0° |
| N2 | C22 | C21 | H211 | 72.1° | 60.0° |
| N2 | C22 | C21 | H212 | 178.4° | 180.0° |
| N2 | C22 | C50 | H22 | 118.1° | 120.0° |
| N2 | C22 | C50 | C1 | 69.6° | 60.0° |
| N2 | C22 | C50 | H50 | 55.3° | 180.0° |
| H2 | N2 | C11 | C12 | 0.1° | 0.1° |
| H2 | N2 | C22 | C21 | 54.5° | 90.1° |
| H2 | N2 | C22 | C50 | 72.1° | 30.0° |
| H2 | N2 | C22 | H22 | 169.8° | 149.9° |
| O4 | C50 | C22 | C21 | 61.9° | 60.0° |
| O4 | C50 | C22 | C1 | 115.3° | 120.0° |
| O4 | C50 | C22 | H50 | 119.9° | 119.9° |
| O4 | C50 | C1 | H50 | 120.2° | 119.9° |
| O4 | C50 | C22 | H22 | 57.0° | 180.0° |
| O4 | C50 | C1 | C2 | 169.9° | 30.0° |
| O4 | C50 | C1 | C6 | 9.6° | 149.7° |
| H4 | O4 | C50 | C22 | 180.0° | 60.0° |
| H4 | O4 | C50 | C1 | 59.9° | 60.0° |
| H4 | O4 | C50 | H50 | 60.2° | 180.0° |
| C11 | C12 | H121 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H123 | 125.3° | 120.1° |
| C11 | C12 | H122 | H123 | 114.4° | 120.0° |
| H121 | C12 | H122 | H123 | 114.5° | 120.0° |
| C22 | C21 | H211 | H212 | 118.9° | 120.0° |
| C21 | C22 | C50 | H22 | 118.9° | 120.0° |
| C21 | C22 | C50 | C1 | 53.4° | 180.0° |
| C21 | C22 | C50 | H50 | 178.2° | 60.0° |
| H211 | C21 | C22 | C50 | 53.7° | 180.0° |
| H211 | C21 | C22 | H22 | 172.7° | 60.0° |
| H212 | C21 | C22 | C50 | 55.8° | 60.0° |
| H212 | C21 | C22 | H22 | 63.1° | 60.0° |
| C22 | C50 | C1 | H50 | 124.8° | 120.1° |
| C22 | C50 | C1 | C2 | 75.2° | 90.0° |
| C22 | C50 | C1 | C6 | 105.4° | 90.3° |
| C1 | C50 | C22 | H22 | 172.3° | 60.0° |
| C50 | C1 | C2 | C6 | 179.5° | 179.7° |
| C50 | C1 | C2 | C3 | 179.6° | 180.0° |
| C50 | C1 | C2 | HB | 0.4° | 0.0° |
| C50 | C1 | C6 | C5 | 179.6° | 179.7° |
| C50 | C1 | C6 | H6 | 0.4° | 0.3° |
| H50 | C50 | C22 | H22 | 62.9° | 60.1° |
| H50 | C50 | C1 | C2 | 49.7° | 150.0° |
| H50 | C50 | C1 | C6 | 129.8° | 29.7° |
| C1 | C2 | C3 | HB | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | HB | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | N4 | 179.9° | 180.0° |
| HB | C2 | C3 | C4 | 179.8° | 180.0° |
| HB | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | N4 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C3 | C4 | N4 | O5 | 149.3° | 180.0° |
| C3 | C4 | N4 | O6 | 30.8° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 179.9° |
| H3 | C3 | C4 | N4 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | N4 | O5 | 31.1° | 0.0° |
| C5 | C4 | N4 | O6 | 148.8° | 180.0° |
| N4 | C4 | C5 | C6 | 180.0° | 179.7° |
| N4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | N4 | O5 | O6 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
