YCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| N05 | C03 | sing | 1.35Å | 1.39Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| O06 | C07 | sing | 1.36Å | 1.35Å | |
| O06 | C02 | sing | 1.43Å | 1.42Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.39Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | BR13 | sing | 1.89Å | 1.92Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N05 | H052 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C03 | N05 | 120.7° | 120.0° |
| O04 | C03 | C02 | 126.2° | 120.0° |
| N05 | C03 | C02 | 113.1° | 120.0° |
| C03 | N05 | H052 | 120.0° | 119.9° |
| C03 | N05 | H051 | 120.0° | 120.0° |
| C03 | C02 | O06 | 107.2° | 109.5° |
| C03 | C02 | C01 | 106.3° | 109.5° |
| C03 | C02 | H021 | 111.8° | 109.5° |
| C07 | O06 | C02 | 118.8° | 117.0° |
| O06 | C07 | C08 | 120.4° | 120.0° |
| O06 | C07 | C12 | 119.4° | 120.1° |
| O06 | C02 | C01 | 102.8° | 109.5° |
| O06 | C02 | H021 | 113.8° | 109.5° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C08 | C07 | C12 | 120.3° | 119.9° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 118.6° | 120.0° |
| C09 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | H091 | 120.7° | 120.0° |
| C07 | C12 | C11 | 119.8° | 119.9° |
| C07 | C12 | H121 | 120.1° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 114.2° | 109.4° |
| C09 | C10 | C11 | 122.7° | 120.1° |
| C09 | C10 | BR13 | 118.8° | 119.9° |
| C10 | C09 | H091 | 120.7° | 120.1° |
| C12 | C11 | C10 | 118.7° | 120.1° |
| C12 | C11 | H111 | 120.6° | 119.9° |
| C11 | C12 | H121 | 120.1° | 120.1° |
| C11 | C10 | BR13 | 118.5° | 120.0° |
| C10 | C11 | H111 | 120.7° | 120.0° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H052 | N05 | H051 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C03 | N05 | C02 | 178.9° | 179.9° |
| O04 | C03 | C02 | O06 | 76.3° | 5.0° |
| O04 | C03 | C02 | C01 | 33.0° | 115.0° |
| O04 | C03 | C02 | H021 | 158.3° | 125.1° |
| O04 | C03 | N05 | H052 | 0.0° | 179.9° |
| O04 | C03 | N05 | H051 | 180.0° | 0.0° |
| N05 | C03 | C02 | O06 | 102.5° | 175.0° |
| N05 | C03 | C02 | C01 | 148.1° | 65.0° |
| N05 | C03 | C02 | H021 | 22.9° | 55.0° |
| C03 | N05 | H052 | H051 | 180.0° | 180.0° |
| C03 | C02 | O06 | C07 | 124.5° | 155.3° |
| C03 | C02 | O06 | C01 | 111.8° | 120.0° |
| C03 | C02 | O06 | H021 | 124.1° | 120.0° |
| C03 | C02 | C01 | H021 | 123.7° | 120.0° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | C03 | N05 | H052 | 178.9° | 0.0° |
| C02 | C03 | N05 | H051 | 1.1° | 180.0° |
| O06 | C07 | C08 | C12 | 178.6° | 179.5° |
| O06 | C07 | C08 | C09 | 179.2° | 179.8° |
| C07 | O06 | C02 | C01 | 123.7° | 84.7° |
| O06 | C07 | C12 | C11 | 179.4° | 180.0° |
| C07 | O06 | C02 | H021 | 0.3° | 35.3° |
| O06 | C07 | C08 | H081 | 0.7° | 0.4° |
| O06 | C07 | C12 | H121 | 0.6° | 0.5° |
| C02 | O06 | C07 | C08 | 52.3° | 175.1° |
| C02 | O06 | C07 | C12 | 129.1° | 5.3° |
| O06 | C02 | C01 | H021 | 123.8° | 120.0° |
| O06 | C02 | C01 | H013 | 67.5° | 60.0° |
| O06 | C02 | C01 | H011 | 172.5° | 60.0° |
| O06 | C02 | C01 | H012 | 52.5° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.0° | 0.5° |
| C08 | C07 | C12 | C11 | 0.8° | 0.5° |
| C07 | C08 | C09 | H091 | 179.9° | 179.5° |
| C08 | C07 | C12 | H121 | 179.1° | 180.0° |
| C09 | C08 | C07 | C12 | 0.7° | 0.7° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.4° | 0.0° |
| C08 | C09 | C10 | BR13 | 179.8° | 179.7° |
| C07 | C12 | C11 | H121 | 180.0° | 179.5° |
| C07 | C12 | C11 | C10 | 0.4° | 0.1° |
| C12 | C07 | C08 | H081 | 179.3° | 180.0° |
| C07 | C12 | C11 | H111 | 179.7° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.2° |
| C09 | C10 | C11 | BR13 | 179.3° | 179.8° |
| C10 | C09 | C08 | H081 | 179.9° | 179.8° |
| C09 | C10 | C11 | H111 | 179.7° | 179.8° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | BR13 | 179.6° | 180.0° |
| C11 | C10 | C09 | H091 | 179.6° | 180.0° |
| C10 | C11 | C12 | H121 | 179.6° | 179.6° |
| BR13 | C10 | C09 | H091 | 0.3° | 0.2° |
| BR13 | C10 | C11 | H111 | 0.4° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H013 | C01 | C02 | H021 | 56.3° | 180.0° |
| H011 | C01 | C02 | H021 | 63.7° | 60.1° |
| H012 | C01 | C02 | H021 | 176.3° | 60.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.2° |
| H111 | C11 | C12 | H121 | 0.4° | 0.5° |
