Q5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.38Å | 1.36Å | Aromatic |
| N06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C05 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.36Å | 1.40Å | |
| C07 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
| C07 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.46Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | BR1 | sing | 1.89Å | 1.93Å | |
| C11 | BR2 | sing | 1.89Å | 1.94Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| O09 | H091 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 120.1° | 120.1° |
| C04 | C03 | C02 | 120.4° | 120.6° |
| C04 | C03 | H031 | 119.8° | 119.7° |
| C03 | C04 | H041 | 120.0° | 119.9° |
| C04 | C05 | N06 | 132.1° | 132.3° |
| C04 | C05 | C15 | 119.6° | 119.3° |
| C05 | C04 | H041 | 120.0° | 120.0° |
| C03 | C02 | C01 | 119.4° | 119.9° |
| C03 | C02 | C16 | 119.6° | 120.2° |
| C02 | C03 | H031 | 119.8° | 119.7° |
| C05 | N06 | C07 | 110.9° | 110.2° |
| N06 | C05 | C15 | 108.3° | 108.4° |
| C05 | N06 | H061 | 124.5° | 124.8° |
| N06 | C07 | C08 | 132.9° | 132.3° |
| N06 | C07 | C14 | 107.6° | 108.4° |
| C07 | N06 | H061 | 124.6° | 124.9° |
| C05 | C15 | C16 | 120.1° | 120.1° |
| C05 | C15 | C14 | 105.9° | 106.5° |
| C01 | C02 | C16 | 120.9° | 119.9° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C16 | C15 | 120.2° | 119.8° |
| C02 | C16 | H161 | 119.9° | 120.1° |
| O09 | C08 | C07 | 120.7° | 120.0° |
| O09 | C08 | C10 | 118.7° | 120.0° |
| C08 | O09 | H091 | 109.5° | 113.9° |
| C08 | C07 | C14 | 119.5° | 119.3° |
| C07 | C08 | C10 | 120.6° | 120.0° |
| C07 | C14 | C15 | 107.3° | 106.5° |
| C07 | C14 | C13 | 119.5° | 120.1° |
| C16 | C15 | C14 | 134.0° | 133.4° |
| C15 | C16 | H161 | 119.9° | 120.1° |
| C15 | C14 | C13 | 133.2° | 133.4° |
| C08 | C10 | C11 | 119.8° | 120.5° |
| C08 | C10 | H101 | 120.1° | 119.7° |
| C14 | C13 | C11 | 121.5° | 119.9° |
| C14 | C13 | BR1 | 116.6° | 120.1° |
| C10 | C11 | C13 | 119.1° | 120.3° |
| C10 | C11 | BR2 | 120.0° | 119.9° |
| C11 | C10 | H101 | 120.1° | 119.8° |
| C11 | C13 | BR1 | 121.9° | 120.1° |
| C13 | C11 | BR2 | 120.9° | 119.9° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | C05 | N06 | 179.9° | 180.0° |
| C03 | C04 | C05 | C15 | 0.0° | 0.1° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C04 | C03 | C02 | C16 | 0.0° | 0.3° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C04 | C05 | N06 | C15 | 179.9° | 179.9° |
| C04 | C05 | N06 | C07 | 180.0° | 179.9° |
| C04 | C05 | C15 | C16 | 0.1° | 0.3° |
| C04 | C05 | C15 | C14 | 180.0° | 180.0° |
| C05 | C04 | C03 | H031 | 179.9° | 179.9° |
| C04 | C05 | N06 | H061 | 0.0° | 0.0° |
| C03 | C02 | C01 | C16 | 179.9° | 179.7° |
| C03 | C02 | C16 | C15 | 0.0° | 0.6° |
| C03 | C02 | C01 | H011 | 90.1° | 89.7° |
| C03 | C02 | C01 | H012 | 149.9° | 30.3° |
| C03 | C02 | C01 | H013 | 30.0° | 150.3° |
| C02 | C03 | C04 | H041 | 180.0° | 180.0° |
| C03 | C02 | C16 | H161 | 180.0° | 179.8° |
| C05 | N06 | C07 | H061 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 179.9° | 179.9° |
| C05 | N06 | C07 | C14 | 0.1° | 0.0° |
| N06 | C05 | C15 | C16 | 179.9° | 179.7° |
| N06 | C05 | C15 | C14 | 0.0° | 0.0° |
| N06 | C05 | C04 | H041 | 0.1° | 0.1° |
| C07 | N06 | C05 | C15 | 0.1° | 0.0° |
| N06 | C07 | C08 | O09 | 0.1° | 0.2° |
| N06 | C07 | C08 | C14 | 180.0° | 179.9° |
| N06 | C07 | C14 | C15 | 0.1° | 0.0° |
| N06 | C07 | C08 | C10 | 179.9° | 179.9° |
| N06 | C07 | C14 | C13 | 179.9° | 180.0° |
| C05 | C15 | C16 | C02 | 0.1° | 0.6° |
| C05 | C15 | C14 | C07 | 0.0° | 0.0° |
| C05 | C15 | C16 | C14 | 179.9° | 179.6° |
| C05 | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | C05 | C04 | H041 | 180.0° | 180.0° |
| C05 | C15 | C16 | H161 | 180.0° | 179.8° |
| C15 | C05 | N06 | H061 | 179.9° | 180.0° |
| C01 | C02 | C16 | C15 | 179.9° | 179.7° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.0° | 0.0° |
| C01 | C02 | C16 | H161 | 0.1° | 0.1° |
| C02 | C16 | C15 | H161 | 180.0° | 179.6° |
| C02 | C16 | C15 | C14 | 179.9° | 179.8° |
| C16 | C02 | C01 | H011 | 90.0° | 89.9° |
| C16 | C02 | C01 | H012 | 30.0° | 150.0° |
| C16 | C02 | C01 | H013 | 149.9° | 30.0° |
| C16 | C02 | C03 | H031 | 179.9° | 179.7° |
| O09 | C08 | C07 | C10 | 179.9° | 179.9° |
| O09 | C08 | C07 | C14 | 179.9° | 179.9° |
| O09 | C08 | C10 | C11 | 180.0° | 179.9° |
| O09 | C08 | C10 | H101 | 0.1° | 0.1° |
| C08 | C07 | C14 | C15 | 179.9° | 179.9° |
| C08 | C07 | C14 | C13 | 0.1° | 0.1° |
| C07 | C08 | C10 | C11 | 0.1° | 0.0° |
| C07 | C08 | C10 | H101 | 179.9° | 180.0° |
| C08 | C07 | N06 | H061 | 0.1° | 0.1° |
| C07 | C08 | O09 | H091 | 180.0° | 90.0° |
| C07 | C14 | C15 | C16 | 179.9° | 179.7° |
| C07 | C14 | C15 | C13 | 180.0° | 180.0° |
| C14 | C07 | C08 | C10 | 0.1° | 0.0° |
| C07 | C14 | C13 | C11 | 0.0° | 0.1° |
| C07 | C14 | C13 | BR1 | 179.8° | 180.0° |
| C14 | C07 | N06 | H061 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.4° |
| C15 | C14 | C13 | C11 | 180.0° | 180.0° |
| C15 | C14 | C13 | BR1 | 0.2° | 0.0° |
| C14 | C15 | C16 | H161 | 0.1° | 0.2° |
| C08 | C10 | C11 | H101 | 180.0° | 180.0° |
| C08 | C10 | C11 | C13 | 0.1° | 0.0° |
| C08 | C10 | C11 | BR2 | 179.9° | 180.0° |
| C10 | C08 | O09 | H091 | 0.1° | 90.1° |
| C14 | C13 | C11 | C10 | 0.0° | 0.0° |
| C14 | C13 | C11 | BR1 | 179.8° | 179.9° |
| C14 | C13 | C11 | BR2 | 179.9° | 180.0° |
| C10 | C11 | C13 | BR2 | 179.9° | 180.0° |
| C10 | C11 | C13 | BR1 | 179.8° | 180.0° |
| C13 | C11 | C10 | H101 | 179.9° | 180.0° |
| BR1 | C13 | C11 | BR2 | 0.3° | 0.0° |
| BR2 | C11 | C10 | H101 | 0.2° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.1° | 0.0° |
