QD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | N05 | doub | 1.31Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.43Å | Aromatic |
| N05 | C06 | sing | 1.34Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.46Å | Aromatic |
| C06 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.43Å | Aromatic |
| C02 | C12 | sing | 1.42Å | 1.46Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.44Å | |
| C12 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C09 | doub | 1.36Å | 1.42Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.80Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C04 | C03 | 120.8° | 121.9° |
| C04 | N05 | C06 | 117.5° | 121.7° |
| N05 | C04 | H041 | 119.6° | 119.1° |
| C04 | C03 | C02 | 120.8° | 119.7° |
| C04 | C03 | H031 | 119.6° | 120.2° |
| C03 | C04 | H041 | 119.6° | 119.1° |
| N05 | C06 | C07 | 114.8° | 121.0° |
| N05 | C06 | C12 | 123.9° | 119.9° |
| C03 | C02 | C12 | 118.7° | 117.9° |
| C03 | C02 | N01 | 118.0° | 121.1° |
| C02 | C03 | H031 | 119.6° | 120.1° |
| C07 | C06 | C12 | 121.3° | 119.1° |
| C06 | C07 | C08 | 118.5° | 119.8° |
| C06 | C07 | H071 | 120.8° | 120.1° |
| C06 | C12 | C02 | 118.2° | 118.9° |
| C06 | C12 | C11 | 120.8° | 119.7° |
| C07 | C08 | C09 | 119.2° | 121.0° |
| C08 | C07 | H071 | 120.8° | 120.1° |
| C07 | C08 | H081 | 120.4° | 119.5° |
| C12 | C02 | N01 | 123.3° | 121.0° |
| C02 | C12 | C11 | 121.0° | 121.4° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C12 | C11 | C09 | 118.0° | 119.6° |
| C12 | C11 | H111 | 121.0° | 120.2° |
| C08 | C09 | C11 | 122.3° | 120.8° |
| C08 | C09 | CL10 | 120.1° | 119.6° |
| C09 | C08 | H081 | 120.4° | 119.5° |
| C11 | C09 | CL10 | 117.6° | 119.6° |
| C09 | C11 | H111 | 121.0° | 120.2° |
| H012 | N01 | H011 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | C03 | H041 | 180.0° | 180.0° |
| N05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | N05 | C06 | C07 | 179.9° | 180.0° |
| C04 | N05 | C06 | C12 | 0.2° | 0.5° |
| N05 | C04 | C03 | H031 | 179.9° | 179.9° |
| C03 | C04 | N05 | C06 | 0.0° | 0.3° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C12 | 0.0° | 0.0° |
| C04 | C03 | C02 | N01 | 179.5° | 179.7° |
| N05 | C06 | C07 | C12 | 179.9° | 179.5° |
| N05 | C06 | C07 | C08 | 179.8° | 179.5° |
| N05 | C06 | C12 | C02 | 0.2° | 0.5° |
| N05 | C06 | C12 | C11 | 179.9° | 179.5° |
| C06 | N05 | C04 | H041 | 180.0° | 179.7° |
| N05 | C06 | C07 | H071 | 0.2° | 0.6° |
| C03 | C02 | C12 | C06 | 0.1° | 0.2° |
| C03 | C02 | C12 | N01 | 179.5° | 179.7° |
| C03 | C02 | C12 | C11 | 179.9° | 179.7° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C03 | C02 | N01 | H012 | 180.0° | 179.7° |
| C03 | C02 | N01 | H011 | 60.0° | 0.3° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C12 | C02 | 179.9° | 180.0° |
| C07 | C06 | C12 | C11 | 0.0° | 0.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C12 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C12 | C02 | C11 | 179.8° | 180.0° |
| C06 | C12 | C02 | N01 | 179.7° | 179.9° |
| C06 | C12 | C11 | C09 | 0.2° | 0.0° |
| C12 | C06 | C07 | H071 | 179.9° | 179.9° |
| C06 | C12 | C11 | H111 | 179.8° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C11 | 0.1° | 0.0° |
| C07 | C08 | C09 | CL10 | 179.9° | 180.0° |
| C02 | C12 | C11 | C09 | 180.0° | 179.9° |
| C12 | C02 | C03 | H031 | 179.9° | 179.9° |
| C02 | C12 | C11 | H111 | 0.1° | 0.0° |
| C12 | C02 | N01 | H012 | 0.5° | 0.0° |
| C12 | C02 | N01 | H011 | 119.5° | 180.0° |
| N01 | C02 | C12 | C11 | 0.5° | 0.0° |
| N01 | C02 | C03 | H031 | 0.5° | 0.4° |
| C02 | N01 | H012 | H011 | 120.0° | 180.0° |
| C12 | C11 | C09 | C08 | 0.2° | 0.1° |
| C12 | C11 | C09 | H111 | 180.0° | 180.0° |
| C12 | C11 | C09 | CL10 | 179.8° | 180.0° |
| C08 | C09 | C11 | CL10 | 180.0° | 179.9° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | C11 | H111 | 179.7° | 180.0° |
| C11 | C09 | C08 | H081 | 179.9° | 179.9° |
| CL10 | C09 | C08 | H081 | 0.0° | 0.0° |
| CL10 | C09 | C11 | H111 | 0.2° | 0.0° |
| H031 | C03 | C04 | H041 | 0.1° | 0.1° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
