A1E4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.77Å | |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C14 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.53Å | |
| O11 | C10 | doub | 1.22Å | 1.26Å | |
| C10 | O12 | sing | 1.35Å | 1.27Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| 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 | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 118.5° | 119.9° |
| CL01 | C02 | C16 | 120.6° | 119.9° |
| C03 | C02 | C16 | 120.9° | 120.2° |
| C02 | C03 | C04 | 120.3° | 120.1° |
| C02 | C03 | H031 | 119.9° | 119.9° |
| C02 | C16 | C15 | 118.6° | 120.1° |
| C02 | C16 | H161 | 120.7° | 120.0° |
| C03 | C04 | C05 | 119.7° | 119.9° |
| C04 | C03 | H031 | 119.9° | 120.0° |
| C03 | C04 | H041 | 120.2° | 120.0° |
| C16 | C15 | C05 | 120.1° | 119.9° |
| C16 | C15 | H151 | 120.0° | 120.1° |
| C15 | C16 | H161 | 120.7° | 119.9° |
| C04 | C05 | C15 | 120.5° | 119.8° |
| C04 | C05 | C06 | 118.0° | 120.1° |
| C05 | C04 | H041 | 120.2° | 120.1° |
| C15 | C05 | C06 | 121.4° | 120.1° |
| C05 | C15 | H151 | 119.9° | 120.1° |
| C05 | C06 | C14 | 121.0° | 119.9° |
| C05 | C06 | C07 | 118.9° | 119.9° |
| C06 | C14 | C13 | 119.9° | 120.0° |
| C14 | C06 | C07 | 120.1° | 120.1° |
| C06 | C14 | H141 | 120.0° | 120.0° |
| C14 | C13 | C09 | 119.8° | 120.0° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C06 | C07 | C08 | 120.1° | 120.0° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C13 | C09 | C08 | 120.1° | 119.9° |
| C13 | C09 | C10 | 119.9° | 120.0° |
| C09 | C13 | H131 | 120.1° | 120.0° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C09 | C10 | O11 | 119.0° | 120.0° |
| C09 | C10 | O12 | 120.3° | 120.0° |
| O11 | C10 | O12 | 120.6° | 120.0° |
| C10 | O12 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C16 | 179.1° | 179.9° |
| CL01 | C02 | C03 | C04 | 179.4° | 180.0° |
| CL01 | C02 | C16 | C15 | 179.1° | 180.0° |
| CL01 | C02 | C16 | H161 | 0.9° | 0.1° |
| CL01 | C02 | C03 | H031 | 0.6° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C03 | C02 | C16 | C15 | 0.1° | 0.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C03 | C02 | C16 | H161 | 179.9° | 180.0° |
| C02 | C03 | C04 | H041 | 179.4° | 180.0° |
| C16 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C16 | C15 | H161 | 180.0° | 179.9° |
| C02 | C16 | C15 | C05 | 0.0° | 0.0° |
| C02 | C16 | C15 | H151 | 180.0° | 179.8° |
| C16 | C02 | C03 | H031 | 179.8° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C15 | 0.6° | 0.0° |
| C03 | C04 | C05 | C06 | 179.1° | 179.7° |
| C16 | C15 | C05 | C04 | 0.3° | 0.0° |
| C16 | C15 | C05 | H151 | 180.0° | 179.7° |
| C16 | C15 | C05 | C06 | 179.4° | 179.7° |
| C04 | C05 | C15 | C06 | 179.7° | 179.8° |
| C04 | C05 | C06 | C14 | 24.5° | 0.3° |
| C04 | C05 | C06 | C07 | 152.4° | 179.8° |
| C04 | C05 | C15 | H151 | 179.7° | 179.8° |
| C05 | C04 | C03 | H031 | 179.4° | 180.0° |
| C15 | C05 | C06 | C14 | 155.8° | 180.0° |
| C15 | C05 | C06 | C07 | 27.3° | 0.0° |
| C05 | C15 | C16 | H161 | 180.0° | 180.0° |
| C15 | C05 | C04 | H041 | 179.3° | 180.0° |
| C05 | C06 | C14 | C07 | 176.8° | 179.9° |
| C05 | C06 | C14 | C13 | 179.2° | 179.9° |
| C05 | C06 | C07 | C08 | 179.3° | 180.0° |
| C05 | C06 | C14 | H141 | 0.8° | 0.1° |
| C06 | C05 | C15 | H151 | 0.6° | 0.0° |
| C06 | C05 | C04 | H041 | 0.9° | 0.3° |
| C05 | C06 | C07 | H071 | 0.7° | 0.0° |
| C06 | C14 | C13 | H141 | 180.0° | 179.9° |
| C06 | C14 | C13 | C09 | 1.1° | 0.1° |
| C14 | C06 | C07 | C08 | 2.4° | 0.1° |
| C06 | C14 | C13 | H131 | 178.9° | 179.8° |
| C14 | C06 | C07 | H071 | 177.6° | 179.9° |
| C13 | C14 | C06 | C07 | 2.3° | 0.1° |
| C14 | C13 | C09 | H131 | 180.0° | 179.7° |
| C14 | C13 | C09 | C08 | 0.0° | 0.0° |
| C14 | C13 | C09 | C10 | 179.9° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.2° | 0.0° |
| C07 | C06 | C14 | H141 | 177.7° | 180.0° |
| C06 | C07 | C08 | H081 | 178.8° | 179.9° |
| C13 | C09 | C08 | C07 | 0.0° | 0.0° |
| C13 | C09 | C08 | C10 | 179.9° | 179.7° |
| C13 | C09 | C10 | O11 | 2.9° | 0.1° |
| C13 | C09 | C10 | O12 | 176.6° | 180.0° |
| C09 | C13 | C14 | H141 | 178.9° | 180.0° |
| C13 | C09 | C08 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 179.9° | 179.7° |
| C08 | C09 | C10 | O11 | 177.2° | 179.7° |
| C08 | C09 | C10 | O12 | 3.3° | 0.3° |
| C08 | C09 | C13 | H131 | 180.0° | 179.7° |
| C09 | C08 | C07 | H071 | 178.8° | 180.0° |
| C09 | C10 | O11 | O12 | 179.5° | 179.9° |
| C10 | C09 | C13 | H131 | 0.2° | 0.0° |
| C10 | C09 | C08 | H081 | 0.1° | 0.4° |
| C09 | C10 | O12 | H1 | 179.5° | 179.9° |
| O11 | C10 | O12 | H1 | 0.0° | 0.0° |
| H131 | C13 | C14 | H141 | 1.1° | 0.4° |
| H151 | C15 | C16 | H161 | 0.0° | 0.3° |
| H031 | C03 | C04 | H041 | 0.6° | 0.0° |
| H071 | C07 | C08 | H081 | 1.2° | 0.0° |
