CWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C14 | sing | 1.74Å | 1.75Å | |
| C11 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| N4 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | N9 | sing | 1.28Å | 1.35Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.52Å | |
| C3 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.39Å | |
| C7 | C13 | sing | 1.51Å | 1.54Å | |
| O15 | C17 | sing | 1.43Å | 1.43Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C14 | C11 | 121.3° | 119.9° |
| CL1 | C14 | C10 | 119.0° | 119.9° |
| C14 | C11 | C6 | 119.2° | 120.1° |
| C11 | C14 | C10 | 119.7° | 120.2° |
| C14 | C11 | H1 | 120.4° | 119.9° |
| C11 | C6 | C2 | 120.8° | 119.9° |
| C6 | C11 | H1 | 120.4° | 120.0° |
| C11 | C6 | H10 | 119.6° | 120.0° |
| C14 | C10 | C5 | 121.5° | 120.1° |
| C14 | C10 | H8 | 119.3° | 119.9° |
| C6 | C2 | C5 | 119.7° | 119.7° |
| C6 | C2 | C1 | 120.5° | 120.1° |
| C2 | C6 | H10 | 119.6° | 120.1° |
| C10 | C5 | C2 | 119.1° | 119.9° |
| C5 | C10 | H8 | 119.2° | 120.0° |
| C10 | C5 | H9 | 120.5° | 120.0° |
| C5 | C2 | C1 | 119.7° | 120.1° |
| C2 | C5 | H9 | 120.4° | 120.0° |
| C2 | C1 | N4 | 123.3° | 120.1° |
| C2 | C1 | C3 | 116.6° | 120.1° |
| C1 | N4 | N9 | 119.5° | 122.2° |
| N4 | C1 | C3 | 120.1° | 119.7° |
| N4 | N9 | C12 | 122.4° | 122.2° |
| C1 | C3 | C8 | 117.3° | 121.0° |
| C1 | C3 | C7 | 120.8° | 117.9° |
| N9 | C12 | C7 | 120.0° | 119.9° |
| N9 | C12 | O15 | 120.8° | 120.0° |
| C8 | C3 | C7 | 121.8° | 121.1° |
| C3 | C8 | H11 | 109.5° | 109.5° |
| C3 | C8 | H12 | 109.5° | 109.5° |
| C3 | C8 | H13 | 109.5° | 109.5° |
| C3 | C7 | C12 | 117.2° | 118.1° |
| C3 | C7 | C13 | 121.9° | 121.0° |
| C7 | C12 | O15 | 119.2° | 120.0° |
| C12 | C7 | C13 | 120.9° | 121.0° |
| C12 | O15 | C17 | 115.3° | 117.0° |
| C7 | C13 | H2 | 109.5° | 109.5° |
| C7 | C13 | H3 | 109.5° | 109.5° |
| C7 | C13 | H4 | 109.5° | 109.4° |
| O15 | C17 | H5 | 109.5° | 109.5° |
| O15 | C17 | H6 | 109.5° | 109.5° |
| O15 | C17 | H7 | 109.4° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H4 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H13 | 109.4° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C14 | C11 | C10 | 179.8° | 179.8° |
| CL1 | C14 | C11 | C6 | 179.8° | 180.0° |
| CL1 | C14 | C10 | C5 | 179.8° | 179.7° |
| CL1 | C14 | C11 | H1 | 0.1° | 0.2° |
| CL1 | C14 | C10 | H8 | 0.2° | 0.2° |
| C14 | C11 | C6 | H1 | 180.0° | 179.7° |
| C14 | C11 | C6 | C2 | 0.2° | 0.1° |
| C11 | C14 | C10 | C5 | 0.0° | 0.5° |
| C11 | C14 | C10 | H8 | 180.0° | 180.0° |
| C14 | C11 | C6 | H10 | 179.8° | 180.0° |
| C6 | C11 | C14 | C10 | 0.4° | 0.3° |
| C11 | C6 | C2 | H10 | 180.0° | 180.0° |
| C11 | C6 | C2 | C5 | 1.0° | 0.0° |
| C11 | C6 | C2 | C1 | 177.8° | 179.8° |
| C14 | C10 | C5 | H8 | 180.0° | 179.5° |
| C14 | C10 | C5 | C2 | 0.9° | 0.5° |
| C10 | C14 | C11 | H1 | 179.7° | 180.0° |
| C14 | C10 | C5 | H9 | 179.2° | 179.5° |
| C6 | C2 | C5 | C10 | 1.4° | 0.2° |
| C6 | C2 | C5 | C1 | 176.8° | 179.8° |
| C6 | C2 | C1 | N4 | 97.7° | 144.4° |
| C6 | C2 | C1 | C3 | 82.4° | 35.3° |
| C2 | C6 | C11 | H1 | 179.8° | 179.8° |
| C6 | C2 | C5 | H9 | 178.7° | 179.7° |
| C10 | C5 | C2 | H9 | 180.0° | 180.0° |
| C10 | C5 | C2 | C1 | 178.2° | 180.0° |
| C5 | C2 | C1 | N4 | 85.5° | 35.3° |
| C5 | C2 | C1 | C3 | 94.4° | 145.0° |
| C2 | C5 | C10 | H8 | 179.1° | 180.0° |
| C5 | C2 | C6 | H10 | 178.9° | 180.0° |
| C2 | C1 | N4 | C3 | 179.9° | 179.7° |
| C2 | C1 | N4 | N9 | 179.8° | 179.7° |
| C2 | C1 | C3 | C8 | 0.2° | 0.0° |
| C2 | C1 | C3 | C7 | 179.9° | 180.0° |
| C1 | C2 | C5 | H9 | 1.8° | 0.0° |
| C1 | C2 | C6 | H10 | 2.2° | 0.3° |
| C1 | N4 | N9 | C12 | 0.0° | 0.6° |
| N4 | C1 | C3 | C8 | 179.7° | 179.7° |
| N4 | C1 | C3 | C7 | 0.2° | 0.3° |
| N9 | N4 | C1 | C3 | 0.2° | 0.0° |
| N4 | N9 | C12 | C7 | 0.3° | 0.9° |
| N4 | N9 | C12 | O15 | 179.8° | 179.7° |
| C1 | C3 | C8 | C7 | 179.9° | 180.0° |
| C1 | C3 | C7 | C12 | 0.1° | 0.0° |
| C1 | C3 | C7 | C13 | 179.7° | 180.0° |
| C1 | C3 | C8 | H11 | 90.0° | 90.0° |
| C1 | C3 | C8 | H12 | 150.0° | 150.0° |
| C1 | C3 | C8 | H13 | 29.9° | 30.0° |
| N9 | C12 | C7 | C3 | 0.3° | 0.6° |
| N9 | C12 | C7 | O15 | 179.6° | 179.4° |
| N9 | C12 | C7 | C13 | 179.9° | 179.4° |
| N9 | C12 | O15 | C17 | 97.1° | 0.6° |
| C8 | C3 | C7 | C12 | 179.9° | 180.0° |
| C8 | C3 | C7 | C13 | 0.5° | 0.0° |
| C3 | C8 | H11 | H12 | 120.0° | 120.0° |
| C3 | C8 | H11 | H13 | 120.0° | 120.1° |
| C3 | C8 | H12 | H13 | 120.0° | 120.1° |
| C3 | C7 | C12 | C13 | 179.6° | 180.0° |
| C3 | C7 | C12 | O15 | 179.9° | 180.0° |
| C3 | C7 | C13 | H2 | 89.8° | 90.0° |
| C3 | C7 | C13 | H3 | 150.2° | 150.0° |
| C3 | C7 | C13 | H4 | 30.2° | 30.0° |
| C7 | C3 | C8 | H11 | 90.1° | 90.0° |
| C7 | C3 | C8 | H12 | 29.9° | 30.0° |
| C7 | C3 | C8 | H13 | 149.9° | 150.0° |
| C7 | C12 | O15 | C17 | 82.5° | 180.0° |
| C12 | C7 | C13 | H2 | 89.8° | 90.1° |
| C12 | C7 | C13 | H3 | 30.2° | 30.0° |
| C12 | C7 | C13 | H4 | 150.2° | 150.0° |
| O15 | C12 | C7 | C13 | 0.5° | 0.0° |
| C12 | O15 | C17 | H5 | 180.0° | 60.0° |
| C12 | O15 | C17 | H6 | 60.0° | 60.0° |
| C12 | O15 | C17 | H7 | 60.0° | 179.9° |
| C7 | C13 | H2 | H3 | 120.0° | 120.0° |
| C7 | C13 | H2 | H4 | 120.0° | 119.9° |
| C7 | C13 | H3 | H4 | 120.0° | 119.9° |
| O15 | C17 | H5 | H6 | 120.0° | 120.0° |
| O15 | C17 | H5 | H7 | 120.0° | 120.0° |
| O15 | C17 | H6 | H7 | 120.0° | 119.9° |
| H1 | C11 | C6 | H10 | 0.2° | 0.3° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | C5 | H9 | 0.8° | 0.0° |
| H11 | C8 | H12 | H13 | 119.9° | 119.9° |
