CBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | N11 | sing | 1.40Å | 1.49Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | O18 | doub | 1.21Å | 1.24Å | |
| C10 | O19 | sing | 1.34Å | 1.26Å | |
| N11 | C12 | sing | 1.46Å | 1.54Å | |
| N11 | C15 | sing | 1.47Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | CL14 | sing | 1.80Å | 1.76Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | CL17 | sing | 1.80Å | 1.76Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| O19 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 119.8° |
| C2 | C1 | N11 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C6 | C1 | N11 | 120.6° | 120.2° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.9° | 120.0° |
| C1 | N11 | C12 | 114.8° | 120.1° |
| C1 | N11 | C15 | 115.0° | 119.9° |
| C3 | C2 | H2 | 119.0° | 120.1° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | C7 | 122.0° | 119.9° |
| C5 | C4 | C7 | 118.2° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| C4 | C7 | C8 | 102.0° | 109.5° |
| C4 | C7 | H71 | 115.0° | 109.4° |
| C4 | C7 | H72 | 115.1° | 109.5° |
| C6 | C5 | H5 | 118.4° | 120.0° |
| C5 | C6 | H6 | 119.0° | 120.0° |
| C8 | C7 | H71 | 115.0° | 109.5° |
| C8 | C7 | H72 | 115.0° | 109.5° |
| C7 | C8 | C9 | 122.0° | 109.5° |
| C7 | C8 | H81 | 107.8° | 109.5° |
| C7 | C8 | H82 | 107.8° | 109.4° |
| H71 | C7 | H72 | 95.5° | 109.4° |
| C9 | C8 | H81 | 107.7° | 109.5° |
| C9 | C8 | H82 | 107.7° | 109.4° |
| C8 | C9 | C10 | 107.2° | 109.5° |
| C8 | C9 | H91 | 113.1° | 109.5° |
| C8 | C9 | H92 | 113.1° | 109.5° |
| H81 | C8 | H82 | 102.0° | 109.5° |
| C10 | C9 | H91 | 113.0° | 109.4° |
| C10 | C9 | H92 | 113.0° | 109.5° |
| C9 | C10 | O18 | 119.2° | 120.0° |
| C9 | C10 | O19 | 119.5° | 120.0° |
| H91 | C9 | H92 | 97.5° | 109.4° |
| O18 | C10 | O19 | 121.3° | 120.0° |
| C10 | O19 | HO9 | 119.5° | 120.0° |
| C12 | N11 | C15 | 118.0° | 120.0° |
| N11 | C12 | C13 | 116.5° | 109.5° |
| N11 | C12 | H121 | 109.7° | 109.5° |
| N11 | C12 | H122 | 109.6° | 109.5° |
| N11 | C15 | C16 | 118.7° | 109.5° |
| N11 | C15 | H151 | 108.9° | 109.4° |
| N11 | C15 | H152 | 108.9° | 109.5° |
| C13 | C12 | H121 | 109.7° | 109.5° |
| C13 | C12 | H122 | 109.7° | 109.4° |
| C12 | C13 | CL14 | 108.5° | 109.5° |
| C12 | C13 | H131 | 112.5° | 109.5° |
| C12 | C13 | H132 | 112.6° | 109.4° |
| H121 | C12 | H122 | 100.5° | 109.4° |
| CL14 | C13 | H131 | 112.6° | 109.5° |
| CL14 | C13 | H132 | 112.6° | 109.5° |
| H131 | C13 | H132 | 97.8° | 109.5° |
| C16 | C15 | H151 | 108.9° | 109.5° |
| C16 | C15 | H152 | 108.9° | 109.5° |
| C15 | C16 | CL17 | 109.4° | 109.5° |
| C15 | C16 | H161 | 112.2° | 109.5° |
| C15 | C16 | H162 | 112.2° | 109.4° |
| H151 | C15 | H152 | 101.2° | 109.4° |
| CL17 | C16 | H161 | 112.2° | 109.5° |
| CL17 | C16 | H162 | 112.2° | 109.4° |
| H161 | C16 | H162 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N11 | 178.7° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C1 | N11 | C12 | 45.4° | 5.5° |
| C2 | C1 | N11 | C15 | 96.4° | 174.6° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | H2 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C1 | N11 | C12 | 135.9° | 174.6° |
| C6 | C1 | N11 | C15 | 82.3° | 5.4° |
| N11 | C1 | C2 | C3 | 178.4° | 180.0° |
| N11 | C1 | C2 | H2 | 1.6° | 0.0° |
| N11 | C1 | C6 | C5 | 178.4° | 179.7° |
| N11 | C1 | C6 | H6 | 1.5° | 0.1° |
| C1 | N11 | C12 | C15 | 140.6° | 180.0° |
| C1 | N11 | C12 | C13 | 124.7° | 90.0° |
| C1 | N11 | C12 | H121 | 0.6° | 149.9° |
| C1 | N11 | C12 | H122 | 110.1° | 30.0° |
| C1 | N11 | C15 | C16 | 10.8° | 86.8° |
| C1 | N11 | C15 | H151 | 136.1° | 153.1° |
| C1 | N11 | C15 | H152 | 114.4° | 33.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | C4 | C7 | 177.9° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C7 | 178.2° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C3 | C4 | C7 | C8 | 125.2° | 90.0° |
| C3 | C4 | C7 | H71 | 109.5° | 30.1° |
| C3 | C4 | C7 | H72 | 0.0° | 150.0° |
| H3 | C3 | C4 | C5 | 179.8° | 179.7° |
| H3 | C3 | C4 | C7 | 2.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C7 | C8 | 53.0° | 90.2° |
| C5 | C4 | C7 | H71 | 72.3° | 149.7° |
| C5 | C4 | C7 | H72 | 178.2° | 29.8° |
| C7 | C4 | C5 | C6 | 178.0° | 179.7° |
| C7 | C4 | C5 | H5 | 2.0° | 0.3° |
| C4 | C7 | C8 | H71 | 125.2° | 120.0° |
| C4 | C7 | C8 | H72 | 125.3° | 120.0° |
| C4 | C7 | H71 | H72 | 121.0° | 120.0° |
| C4 | C7 | C8 | C9 | 179.8° | 180.0° |
| C4 | C7 | C8 | H81 | 54.9° | 60.0° |
| C4 | C7 | C8 | H82 | 54.5° | 60.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
| C8 | C7 | H71 | H72 | 120.9° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 119.9° |
| C7 | C8 | H81 | H82 | 113.4° | 120.0° |
| C7 | C8 | C9 | C10 | 179.2° | 179.9° |
| C7 | C8 | C9 | H91 | 54.0° | 60.0° |
| C7 | C8 | C9 | H92 | 55.6° | 60.0° |
| H71 | C7 | C8 | C9 | 54.6° | 60.0° |
| H71 | C7 | C8 | H81 | 179.9° | 180.0° |
| H71 | C7 | C8 | H82 | 70.7° | 59.9° |
| H72 | C7 | C8 | C9 | 54.9° | 60.0° |
| H72 | C7 | C8 | H81 | 70.4° | 60.0° |
| H72 | C7 | C8 | H82 | 179.8° | 179.9° |
| C9 | C8 | H81 | H82 | 113.3° | 120.0° |
| C8 | C9 | C10 | H91 | 125.2° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.1° |
| C8 | C9 | H91 | H92 | 119.1° | 120.0° |
| C8 | C9 | C10 | O18 | 161.6° | 0.0° |
| C8 | C9 | C10 | O19 | 18.8° | 179.9° |
| H81 | C8 | C9 | C10 | 55.5° | 60.0° |
| H81 | C8 | C9 | H91 | 179.3° | 180.0° |
| H81 | C8 | C9 | H92 | 69.8° | 60.1° |
| H82 | C8 | C9 | C10 | 53.9° | 60.0° |
| H82 | C8 | C9 | H91 | 71.3° | 59.9° |
| H82 | C8 | C9 | H92 | 179.1° | 179.9° |
| C10 | C9 | H91 | H92 | 119.0° | 120.0° |
| C9 | C10 | O18 | O19 | 179.6° | 179.9° |
| C9 | C10 | O19 | HO9 | 180.0° | 180.0° |
| H91 | C9 | C10 | O18 | 73.2° | 120.0° |
| H91 | C9 | C10 | O19 | 106.4° | 60.1° |
| H92 | C9 | C10 | O18 | 36.3° | 120.0° |
| H92 | C9 | C10 | O19 | 144.1° | 59.9° |
| O18 | C10 | O19 | HO9 | 0.4° | 0.1° |
| N11 | C12 | C13 | H121 | 125.3° | 120.0° |
| N11 | C12 | C13 | H122 | 125.2° | 120.0° |
| N11 | C12 | H121 | H122 | 115.4° | 120.0° |
| N11 | C12 | C13 | CL14 | 159.6° | 180.0° |
| N11 | C12 | C13 | H131 | 34.3° | 60.0° |
| N11 | C12 | C13 | H132 | 75.1° | 60.0° |
| C12 | N11 | C15 | C16 | 129.7° | 93.1° |
| C12 | N11 | C15 | H151 | 4.4° | 26.9° |
| C12 | N11 | C15 | H152 | 105.1° | 146.8° |
| C15 | N11 | C12 | C13 | 15.9° | 90.0° |
| C15 | N11 | C12 | H121 | 141.2° | 30.0° |
| C15 | N11 | C12 | H122 | 109.3° | 150.0° |
| N11 | C15 | C16 | H151 | 125.3° | 120.0° |
| N11 | C15 | C16 | H152 | 125.2° | 120.0° |
| N11 | C15 | H151 | H152 | 114.6° | 119.9° |
| N11 | C15 | C16 | CL17 | 179.4° | 175.2° |
| N11 | C15 | C16 | H161 | 55.3° | 55.1° |
| N11 | C15 | C16 | H162 | 54.2° | 64.9° |
| C13 | C12 | H121 | H122 | 115.5° | 119.9° |
| C12 | C13 | CL14 | H131 | 125.3° | 120.0° |
| C12 | C13 | CL14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 118.4° | 119.9° |
| H121 | C12 | C13 | CL14 | 75.1° | 60.0° |
| H121 | C12 | C13 | H131 | 159.6° | 180.0° |
| H121 | C12 | C13 | H132 | 50.2° | 60.0° |
| H122 | C12 | C13 | CL14 | 34.4° | 60.0° |
| H122 | C12 | C13 | H131 | 90.9° | 60.1° |
| H122 | C12 | C13 | H132 | 159.7° | 180.0° |
| CL14 | C13 | H131 | H132 | 118.5° | 120.0° |
| C16 | C15 | H151 | H152 | 114.6° | 120.0° |
| C15 | C16 | CL17 | H161 | 125.2° | 120.1° |
| C15 | C16 | CL17 | H162 | 125.3° | 119.9° |
| C15 | C16 | H161 | H162 | 118.2° | 120.0° |
| H151 | C15 | C16 | CL17 | 54.2° | 64.8° |
| H151 | C15 | C16 | H161 | 179.4° | 175.1° |
| H151 | C15 | C16 | H162 | 71.1° | 55.1° |
| H152 | C15 | C16 | CL17 | 55.3° | 55.2° |
| H152 | C15 | C16 | H161 | 69.9° | 64.9° |
| H152 | C15 | C16 | H162 | 179.4° | 175.1° |
| CL17 | C16 | H161 | H162 | 118.1° | 120.0° |
