A1D71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 0.00Å | |
| C02 | O03 | sing | 1.35Å | 0.00Å | |
| C02 | C04 | sing | 1.48Å | 0.00Å | |
| C11 | C04 | doub | 1.40Å | 0.00Å | Aromatic |
| C11 | C09 | sing | 1.38Å | 0.00Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 0.00Å | Aromatic |
| CL10 | C09 | sing | 1.73Å | 0.00Å | |
| C09 | C08 | doub | 1.38Å | 0.00Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 0.00Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 0.00Å | Aromatic |
| C06 | O07 | sing | 1.36Å | 0.00Å | |
| C05 | H051 | sing | 1.08Å | 0.00Å | |
| C08 | H081 | sing | 1.08Å | 0.00Å | |
| C11 | H111 | sing | 1.08Å | 0.00Å | |
| O03 | H1 | sing | 0.97Å | 0.00Å | |
| O07 | H071 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 90.0° | 120.0° |
| O01 | C02 | C04 | 90.0° | 120.0° |
| O03 | C02 | C04 | 90.0° | 120.0° |
| C02 | O03 | H1 | 90.0° | 117.0° |
| C02 | C04 | C11 | 90.0° | 120.2° |
| C02 | C04 | C05 | 90.0° | 120.1° |
| C04 | C11 | C09 | 90.0° | 120.0° |
| C11 | C04 | C05 | 90.0° | 119.8° |
| C04 | C11 | H111 | 90.0° | 120.0° |
| C11 | C09 | CL10 | 90.0° | 119.9° |
| C11 | C09 | C08 | 90.0° | 120.2° |
| C09 | C11 | H111 | 90.0° | 120.0° |
| C04 | C05 | C06 | 90.0° | 119.8° |
| C04 | C05 | H051 | 90.0° | 120.1° |
| CL10 | C09 | C08 | 90.0° | 119.9° |
| C09 | C08 | C06 | 90.0° | 120.3° |
| C09 | C08 | H081 | 90.0° | 119.8° |
| C05 | C06 | C08 | 90.0° | 120.1° |
| C05 | C06 | O07 | 90.0° | 119.9° |
| C06 | C05 | H051 | 90.0° | 120.1° |
| C08 | C06 | O07 | 90.0° | 120.0° |
| C06 | C08 | H081 | 90.0° | 119.9° |
| C06 | O07 | H071 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 90.0° | 179.7° |
| O01 | C02 | C04 | C11 | 90.0° | 180.0° |
| O01 | C02 | C04 | C05 | 90.0° | 0.3° |
| O01 | C02 | O03 | H1 | 90.0° | 0.3° |
| O03 | C02 | C04 | C11 | 90.0° | 0.3° |
| O03 | C02 | C04 | C05 | 90.0° | 180.0° |
| C02 | C04 | C11 | C05 | 90.0° | 179.7° |
| C02 | C04 | C11 | C09 | 90.0° | 179.7° |
| C02 | C04 | C05 | C06 | 90.0° | 180.0° |
| C02 | C04 | C05 | H051 | 90.0° | 0.1° |
| C02 | C04 | C11 | H111 | 90.0° | 0.0° |
| C04 | C02 | O03 | H1 | 90.0° | 180.0° |
| C04 | C11 | C09 | H111 | 90.0° | 179.7° |
| C04 | C11 | C09 | CL10 | 90.0° | 179.7° |
| C04 | C11 | C09 | C08 | 90.0° | 0.6° |
| C11 | C04 | C05 | C06 | 90.0° | 0.3° |
| C11 | C04 | C05 | H051 | 90.0° | 179.8° |
| C09 | C11 | C04 | C05 | 90.0° | 0.6° |
| C11 | C09 | CL10 | C08 | 90.0° | 179.7° |
| C11 | C09 | C08 | C06 | 90.0° | 0.3° |
| C11 | C09 | C08 | H081 | 90.0° | 179.7° |
| C04 | C05 | C06 | H051 | 90.0° | 179.9° |
| C04 | C05 | C06 | C08 | 90.0° | 0.0° |
| C04 | C05 | C06 | O07 | 90.0° | 179.9° |
| C05 | C04 | C11 | H111 | 90.0° | 179.7° |
| CL10 | C09 | C08 | C06 | 90.0° | 180.0° |
| CL10 | C09 | C08 | H081 | 90.0° | 0.0° |
| CL10 | C09 | C11 | H111 | 90.0° | 0.0° |
| C09 | C08 | C06 | C05 | 90.0° | 0.0° |
| C09 | C08 | C06 | H081 | 90.0° | 180.0° |
| C09 | C08 | C06 | O07 | 90.0° | 179.9° |
| C08 | C09 | C11 | H111 | 90.0° | 179.7° |
| C05 | C06 | C08 | O07 | 90.0° | 179.9° |
| C05 | C06 | C08 | H081 | 90.0° | 180.0° |
| C05 | C06 | O07 | H071 | 90.0° | 90.1° |
| C08 | C06 | C05 | H051 | 90.0° | 179.9° |
| C08 | C06 | O07 | H071 | 90.0° | 90.0° |
| O07 | C06 | C05 | H051 | 90.0° | 0.0° |
| O07 | C06 | C08 | H081 | 90.0° | 0.1° |
