QCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N05 | sing | 1.46Å | 1.45Å | |
| O08 | C07 | doub | 1.22Å | 1.23Å | |
| N05 | C07 | sing | 1.35Å | 1.33Å | |
| C07 | C09 | sing | 1.47Å | 1.49Å | |
| C09 | C10 | doub | 1.39Å | 1.38Å | |
| C09 | C31 | sing | 1.42Å | 1.46Å | |
| C10 | C12 | sing | 1.40Å | 1.40Å | |
| O32 | C31 | doub | 1.22Å | 1.23Å | |
| C31 | N16 | sing | 1.35Å | 1.40Å | |
| C12 | C14 | doub | 1.36Å | 1.34Å | |
| N16 | C14 | sing | 1.36Å | 1.37Å | |
| N16 | C17 | sing | 1.46Å | 1.47Å | |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| N05 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N05 | C07 | 122.1° | 120.0° |
| N05 | C01 | H5 | 109.5° | 109.5° |
| N05 | C01 | H6 | 109.5° | 109.5° |
| N05 | C01 | H7 | 109.5° | 109.5° |
| C01 | N05 | H8 | 118.9° | 120.0° |
| O08 | C07 | N05 | 122.0° | 120.0° |
| O08 | C07 | C09 | 119.9° | 120.0° |
| N05 | C07 | C09 | 117.9° | 120.0° |
| C07 | N05 | H8 | 118.9° | 120.0° |
| C07 | C09 | C10 | 117.6° | 120.6° |
| C07 | C09 | C31 | 121.7° | 120.6° |
| C10 | C09 | C31 | 120.7° | 118.8° |
| C09 | C10 | C12 | 120.3° | 119.0° |
| C09 | C10 | H1 | 119.9° | 120.5° |
| C09 | C31 | O32 | 124.5° | 120.1° |
| C09 | C31 | N16 | 114.8° | 119.8° |
| C10 | C12 | C14 | 119.7° | 120.2° |
| C12 | C10 | H1 | 119.9° | 120.5° |
| C10 | C12 | H9 | 120.2° | 119.9° |
| O32 | C31 | N16 | 120.7° | 120.1° |
| C31 | N16 | C14 | 123.1° | 121.0° |
| C31 | N16 | C17 | 118.0° | 119.5° |
| C12 | C14 | N16 | 121.4° | 121.2° |
| C14 | C12 | H9 | 120.1° | 119.9° |
| C12 | C14 | H10 | 119.3° | 119.4° |
| C14 | N16 | C17 | 118.8° | 119.5° |
| N16 | C14 | H10 | 119.3° | 119.4° |
| N16 | C17 | C20 | 110.6° | 109.5° |
| N16 | C17 | H2 | 109.2° | 109.5° |
| N16 | C17 | H3 | 109.2° | 109.5° |
| C17 | C20 | C21 | 120.7° | 120.0° |
| C17 | C20 | C29 | 120.9° | 120.1° |
| C20 | C17 | H2 | 109.2° | 109.5° |
| C20 | C17 | H3 | 109.2° | 109.5° |
| C20 | C21 | C23 | 120.9° | 120.0° |
| C21 | C20 | C29 | 118.3° | 120.0° |
| C20 | C21 | H4 | 119.5° | 120.0° |
| C21 | C23 | C25 | 120.2° | 120.0° |
| C23 | C21 | H4 | 119.5° | 120.0° |
| C21 | C23 | H11 | 119.9° | 120.0° |
| C20 | C29 | C27 | 120.8° | 120.0° |
| C20 | C29 | H14 | 119.6° | 120.0° |
| C23 | C25 | C27 | 119.5° | 120.0° |
| C25 | C23 | H11 | 119.9° | 120.0° |
| C23 | C25 | H12 | 120.2° | 120.0° |
| C29 | C27 | C25 | 120.3° | 120.0° |
| C29 | C27 | H13 | 119.8° | 120.0° |
| C27 | C29 | H14 | 119.6° | 120.0° |
| C27 | C25 | H12 | 120.3° | 120.0° |
| C25 | C27 | H13 | 119.9° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N05 | C07 | O08 | 2.5° | 5.0° |
| C01 | N05 | C07 | H8 | 180.0° | 179.9° |
| C01 | N05 | C07 | C09 | 177.6° | 174.9° |
| N05 | C01 | H5 | H6 | 120.0° | 120.0° |
| N05 | C01 | H5 | H7 | 120.0° | 120.0° |
| N05 | C01 | H6 | H7 | 120.0° | 120.0° |
| O08 | C07 | N05 | C09 | 175.1° | 179.9° |
| O08 | C07 | C09 | C10 | 6.9° | 5.8° |
| O08 | C07 | C09 | C31 | 170.4° | 174.2° |
| O08 | C07 | N05 | H8 | 177.5° | 174.9° |
| N05 | C07 | C09 | C10 | 177.9° | 174.1° |
| N05 | C07 | C09 | C31 | 4.8° | 5.9° |
| C07 | N05 | C01 | H5 | 180.0° | 60.0° |
| C07 | N05 | C01 | H6 | 60.0° | 60.0° |
| C07 | N05 | C01 | H7 | 60.0° | 180.0° |
| C07 | C09 | C10 | C31 | 177.4° | 180.0° |
| C07 | C09 | C10 | C12 | 178.1° | 180.0° |
| C07 | C09 | C31 | O32 | 2.9° | 0.1° |
| C07 | C09 | C31 | N16 | 178.3° | 179.5° |
| C07 | C09 | C10 | H1 | 2.0° | 0.2° |
| C09 | C07 | N05 | H8 | 2.4° | 5.2° |
| C09 | C10 | C12 | H1 | 180.0° | 179.8° |
| C10 | C09 | C31 | O32 | 179.9° | 180.0° |
| C10 | C09 | C31 | N16 | 1.1° | 0.6° |
| C09 | C10 | C12 | C14 | 0.7° | 0.3° |
| C09 | C10 | C12 | H9 | 179.3° | 179.7° |
| C31 | C09 | C10 | C12 | 0.7° | 0.0° |
| C09 | C31 | O32 | N16 | 178.7° | 179.4° |
| C09 | C31 | N16 | C14 | 1.6° | 0.8° |
| C09 | C31 | N16 | C17 | 177.4° | 179.8° |
| C31 | C09 | C10 | H1 | 179.3° | 179.8° |
| C10 | C12 | C14 | H9 | 180.0° | 180.0° |
| C10 | C12 | C14 | N16 | 1.2° | 0.0° |
| C10 | C12 | C14 | H10 | 178.7° | 180.0° |
| O32 | C31 | N16 | C14 | 179.6° | 179.8° |
| O32 | C31 | N16 | C17 | 3.8° | 0.4° |
| C31 | N16 | C14 | C12 | 1.8° | 0.6° |
| C31 | N16 | C14 | C17 | 175.7° | 179.4° |
| C31 | N16 | C17 | C20 | 89.4° | 90.6° |
| C31 | N16 | C17 | H2 | 150.5° | 149.4° |
| C31 | N16 | C17 | H3 | 30.8° | 29.4° |
| C31 | N16 | C14 | H10 | 178.2° | 179.4° |
| C12 | C14 | N16 | H10 | 180.0° | 180.0° |
| C12 | C14 | N16 | C17 | 177.5° | 180.0° |
| C14 | C12 | C10 | H1 | 179.3° | 179.9° |
| C14 | N16 | C17 | C20 | 86.6° | 90.0° |
| C14 | N16 | C17 | H2 | 33.6° | 30.0° |
| C14 | N16 | C17 | H3 | 153.2° | 150.0° |
| N16 | C14 | C12 | H9 | 178.8° | 179.9° |
| N16 | C17 | C20 | H2 | 120.2° | 120.0° |
| N16 | C17 | C20 | H3 | 120.2° | 120.0° |
| N16 | C17 | C20 | C21 | 79.3° | 89.7° |
| N16 | C17 | C20 | C29 | 96.5° | 90.0° |
| N16 | C17 | H2 | H3 | 119.5° | 120.0° |
| C17 | N16 | C14 | H10 | 2.5° | 0.0° |
| C17 | C20 | C21 | C29 | 176.0° | 179.7° |
| C17 | C20 | C21 | C23 | 177.7° | 179.9° |
| C17 | C20 | C29 | C27 | 178.0° | 179.8° |
| C20 | C17 | H2 | H3 | 119.5° | 120.0° |
| C17 | C20 | C21 | H4 | 2.3° | 0.0° |
| C17 | C20 | C29 | H14 | 2.1° | 0.0° |
| C20 | C21 | C23 | H4 | 180.0° | 180.0° |
| C20 | C21 | C23 | C25 | 0.7° | 0.0° |
| C21 | C20 | C29 | C27 | 2.0° | 0.5° |
| C21 | C20 | C17 | H2 | 160.5° | 30.3° |
| C21 | C20 | C17 | H3 | 40.9° | 150.2° |
| C20 | C21 | C23 | H11 | 179.3° | 180.0° |
| C21 | C20 | C29 | H14 | 178.0° | 179.7° |
| C23 | C21 | C20 | C29 | 1.8° | 0.2° |
| C21 | C23 | C25 | H11 | 180.0° | 179.9° |
| C21 | C23 | C25 | C27 | 0.2° | 0.1° |
| C21 | C23 | C25 | H12 | 179.8° | 179.9° |
| C20 | C29 | C27 | H14 | 180.0° | 179.8° |
| C20 | C29 | C27 | C25 | 1.2° | 0.4° |
| C29 | C20 | C17 | H2 | 23.6° | 150.0° |
| C29 | C20 | C17 | H3 | 143.3° | 30.0° |
| C29 | C20 | C21 | H4 | 178.2° | 179.7° |
| C20 | C29 | C27 | H13 | 178.8° | 179.7° |
| C23 | C25 | C27 | C29 | 0.1° | 0.1° |
| C23 | C25 | C27 | H12 | 180.0° | 180.0° |
| C25 | C23 | C21 | H4 | 179.3° | 180.0° |
| C23 | C25 | C27 | H13 | 180.0° | 180.0° |
| C29 | C27 | C25 | H13 | 180.0° | 179.9° |
| C29 | C27 | C25 | H12 | 179.9° | 179.8° |
| C27 | C25 | C23 | H11 | 179.8° | 180.0° |
| C25 | C27 | C29 | H14 | 178.8° | 179.8° |
| H1 | C10 | C12 | H9 | 0.7° | 0.1° |
| H4 | C21 | C23 | H11 | 0.7° | 0.1° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | N05 | H8 | 0.0° | 120.0° |
| H6 | C01 | N05 | H8 | 120.0° | 120.0° |
| H7 | C01 | N05 | H8 | 120.0° | 0.0° |
| H9 | C12 | C14 | H10 | 1.3° | 0.0° |
| H11 | C23 | C25 | H12 | 0.2° | 0.0° |
| H12 | C25 | C27 | H13 | 0.0° | 0.1° |
| H13 | C27 | C29 | H14 | 1.1° | 0.1° |
