QN5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C06 | sing | 1.51Å | 1.54Å | |
| N03 | C06 | sing | 1.37Å | 1.37Å | Aromatic |
| N03 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C04 | doub | 1.34Å | 1.40Å | Aromatic |
| O01 | C14 | doub | 1.21Å | 1.28Å | |
| C07 | C10 | doub | 1.39Å | 1.57Å | Aromatic |
| C07 | C05 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.50Å | Aromatic |
| C04 | C05 | sing | 1.46Å | 1.36Å | Aromatic |
| C04 | C08 | sing | 1.51Å | 1.54Å | |
| C05 | C09 | doub | 1.40Å | 1.57Å | Aromatic |
| C14 | C08 | sing | 1.51Å | 1.54Å | |
| C14 | O02 | sing | 1.34Å | 1.28Å | |
| C13 | C12 | doub | 1.39Å | 1.48Å | Aromatic |
| C09 | C12 | sing | 1.37Å | 1.50Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C06 | N03 | 125.2° | 125.1° |
| C11 | C06 | C04 | 127.0° | 125.0° |
| C06 | C11 | H112 | 109.5° | 109.5° |
| C06 | C11 | H111 | 109.5° | 109.4° |
| C06 | C11 | H113 | 109.5° | 109.5° |
| C06 | N03 | C07 | 108.4° | 109.9° |
| N03 | C06 | C04 | 107.8° | 109.9° |
| C06 | N03 | H031 | 125.8° | 125.0° |
| N03 | C07 | C10 | 131.9° | 133.5° |
| N03 | C07 | C05 | 107.8° | 107.2° |
| C07 | N03 | H031 | 125.8° | 125.1° |
| C06 | C04 | C05 | 107.9° | 107.0° |
| C06 | C04 | C08 | 125.7° | 126.5° |
| O01 | C14 | C08 | 120.1° | 120.0° |
| O01 | C14 | O02 | 120.8° | 120.0° |
| C10 | C07 | C05 | 120.3° | 119.3° |
| C07 | C10 | C13 | 120.2° | 119.8° |
| C07 | C10 | H101 | 119.9° | 120.1° |
| C07 | C05 | C04 | 108.0° | 106.0° |
| C07 | C05 | C09 | 119.8° | 119.9° |
| C10 | C13 | C12 | 119.8° | 120.7° |
| C13 | C10 | H101 | 119.9° | 120.1° |
| C10 | C13 | H131 | 120.1° | 119.6° |
| C05 | C04 | C08 | 126.3° | 126.5° |
| C04 | C05 | C09 | 132.2° | 134.1° |
| C04 | C08 | C14 | 112.2° | 109.5° |
| C04 | C08 | H082 | 108.8° | 109.5° |
| C04 | C08 | H081 | 108.8° | 109.5° |
| C05 | C09 | C12 | 120.2° | 119.8° |
| C05 | C09 | H091 | 119.9° | 120.1° |
| C08 | C14 | O02 | 119.1° | 120.0° |
| C14 | C08 | H082 | 108.8° | 109.4° |
| C14 | C08 | H081 | 108.8° | 109.4° |
| C14 | O02 | H1 | 109.5° | 116.9° |
| C13 | C12 | C09 | 119.7° | 120.5° |
| C12 | C13 | H131 | 120.1° | 119.7° |
| C13 | C12 | H121 | 120.2° | 119.8° |
| C12 | C09 | H091 | 119.9° | 120.1° |
| C09 | C12 | H121 | 120.1° | 119.7° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C06 | N03 | C04 | 179.6° | 180.0° |
| C11 | C06 | N03 | C07 | 180.0° | 180.0° |
| C11 | C06 | C04 | C05 | 179.5° | 180.0° |
| C11 | C06 | C04 | C08 | 1.9° | 0.7° |
| C06 | C11 | H112 | H111 | 120.0° | 120.0° |
| C06 | C11 | H112 | H113 | 120.0° | 120.0° |
| C06 | C11 | H111 | H113 | 120.0° | 120.0° |
| C11 | C06 | N03 | H031 | 0.0° | 0.1° |
| C06 | N03 | C07 | H031 | 180.0° | 179.9° |
| C06 | N03 | C07 | C10 | 179.9° | 180.0° |
| C06 | N03 | C07 | C05 | 0.3° | 0.0° |
| N03 | C06 | C04 | C05 | 0.9° | 0.0° |
| N03 | C06 | C04 | C08 | 178.5° | 179.3° |
| N03 | C06 | C11 | H112 | 90.2° | 90.1° |
| N03 | C06 | C11 | H111 | 149.8° | 29.9° |
| N03 | C06 | C11 | H113 | 29.8° | 149.9° |
| C07 | N03 | C06 | C04 | 0.4° | 0.0° |
| N03 | C07 | C10 | C05 | 179.9° | 180.0° |
| N03 | C07 | C10 | C13 | 179.7° | 180.0° |
| N03 | C07 | C05 | C04 | 0.8° | 0.0° |
| N03 | C07 | C05 | C09 | 179.2° | 179.5° |
| N03 | C07 | C10 | H101 | 0.3° | 0.2° |
| C06 | C04 | C05 | C07 | 1.1° | 0.0° |
| C06 | C04 | C05 | C08 | 177.6° | 179.3° |
| C06 | C04 | C05 | C09 | 178.9° | 179.4° |
| C06 | C04 | C08 | C14 | 124.9° | 90.7° |
| C06 | C04 | C08 | H082 | 4.5° | 29.3° |
| C06 | C04 | C08 | H081 | 114.7° | 149.3° |
| C04 | C06 | C11 | H112 | 90.2° | 90.0° |
| C04 | C06 | C11 | H111 | 29.8° | 150.1° |
| C04 | C06 | C11 | H113 | 149.8° | 30.1° |
| C04 | C06 | N03 | H031 | 179.6° | 179.9° |
| O01 | C14 | C08 | C04 | 49.2° | 0.0° |
| O01 | C14 | C08 | O02 | 179.4° | 180.0° |
| O01 | C14 | C08 | H082 | 71.2° | 120.1° |
| O01 | C14 | C08 | H081 | 169.6° | 120.0° |
| O01 | C14 | O02 | H1 | 0.0° | 0.0° |
| C07 | C10 | C13 | H101 | 180.0° | 179.8° |
| C10 | C07 | C05 | C04 | 179.3° | 180.0° |
| C10 | C07 | C05 | C09 | 0.7° | 0.5° |
| C07 | C10 | C13 | C12 | 0.1° | 0.2° |
| C07 | C10 | C13 | H131 | 179.9° | 179.8° |
| C10 | C07 | N03 | H031 | 0.1° | 0.1° |
| C05 | C07 | C10 | C13 | 0.2° | 0.0° |
| C07 | C05 | C04 | C09 | 180.0° | 179.4° |
| C07 | C05 | C04 | C08 | 178.6° | 179.3° |
| C07 | C05 | C09 | C12 | 1.2° | 0.7° |
| C05 | C07 | C10 | H101 | 179.8° | 179.7° |
| C07 | C05 | C09 | H091 | 178.8° | 179.3° |
| C05 | C07 | N03 | H031 | 179.8° | 180.0° |
| C10 | C13 | C12 | H131 | 180.0° | 180.0° |
| C10 | C13 | C12 | C09 | 0.6° | 0.0° |
| C10 | C13 | C12 | H121 | 179.4° | 180.0° |
| C05 | C04 | C08 | C14 | 58.0° | 90.1° |
| C04 | C05 | C09 | C12 | 178.8° | 180.0° |
| C05 | C04 | C08 | H082 | 178.3° | 150.0° |
| C05 | C04 | C08 | H081 | 62.4° | 29.9° |
| C04 | C05 | C09 | H091 | 1.2° | 0.1° |
| C08 | C04 | C05 | C09 | 1.4° | 0.1° |
| C04 | C08 | C14 | H082 | 120.4° | 120.1° |
| C04 | C08 | C14 | H081 | 120.4° | 120.0° |
| C04 | C08 | C14 | O02 | 131.4° | 180.0° |
| C04 | C08 | H082 | H081 | 118.8° | 120.1° |
| C05 | C09 | C12 | C13 | 1.1° | 0.4° |
| C05 | C09 | C12 | H091 | 180.0° | 179.9° |
| C05 | C09 | C12 | H121 | 178.9° | 179.5° |
| C14 | C08 | H082 | H081 | 118.8° | 119.9° |
| C08 | C14 | O02 | H1 | 179.4° | 180.0° |
| O02 | C14 | C08 | H082 | 108.2° | 60.0° |
| O02 | C14 | C08 | H081 | 11.0° | 60.0° |
| C13 | C12 | C09 | H121 | 180.0° | 179.9° |
| C12 | C13 | C10 | H101 | 179.9° | 180.0° |
| C13 | C12 | C09 | H091 | 178.9° | 179.5° |
| C09 | C12 | C13 | H131 | 179.5° | 180.0° |
| H101 | C10 | C13 | H131 | 0.1° | 0.0° |
| H131 | C13 | C12 | H121 | 0.6° | 0.1° |
| H091 | C09 | C12 | H121 | 1.1° | 0.6° |
| H112 | C11 | H111 | H113 | 120.0° | 120.0° |
