A1E4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C07 | doub | 1.22Å | 1.26Å | |
| C07 | C06 | sing | 1.42Å | 1.54Å | |
| C07 | O08 | sing | 1.35Å | 1.26Å | |
| BR13 | C12 | sing | 1.89Å | 1.93Å | |
| S10 | C06 | sing | 1.75Å | 1.68Å | Aromatic |
| S10 | C11 | sing | 1.76Å | 1.69Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C05 | C18 | sing | 1.45Å | 1.45Å | Aromatic |
| C05 | N04 | sing | 1.39Å | 1.46Å | |
| C03 | N04 | sing | 1.47Å | 1.46Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.78Å | |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 1.01Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C07 | C06 | 119.3° | 120.0° |
| O09 | C07 | O08 | 118.8° | 120.0° |
| C06 | C07 | O08 | 121.9° | 120.0° |
| C07 | C06 | S10 | 120.9° | 124.5° |
| C07 | C06 | C05 | 133.5° | 124.5° |
| C07 | O08 | H1 | 109.5° | 114.0° |
| BR13 | C12 | C11 | 117.3° | 119.9° |
| BR13 | C12 | C14 | 121.9° | 119.9° |
| C06 | S10 | C11 | 100.1° | 92.5° |
| S10 | C06 | C05 | 105.6° | 111.0° |
| S10 | C11 | C12 | 132.1° | 130.1° |
| S10 | C11 | C18 | 106.6° | 110.2° |
| C06 | C05 | C18 | 113.6° | 114.1° |
| C06 | C05 | N04 | 126.7° | 122.9° |
| C12 | C11 | C18 | 121.4° | 119.7° |
| C11 | C12 | C14 | 120.8° | 120.2° |
| C11 | C18 | C05 | 114.1° | 112.2° |
| C11 | C18 | C17 | 118.5° | 118.8° |
| C12 | C14 | C15 | 118.4° | 120.2° |
| C12 | C14 | H141 | 120.8° | 119.9° |
| C18 | C05 | N04 | 119.7° | 122.9° |
| C05 | C18 | C17 | 127.4° | 129.0° |
| C05 | N04 | C03 | 120.2° | 111.0° |
| C05 | N04 | H041 | 106.7° | 111.0° |
| N04 | C03 | C02 | 110.4° | 109.4° |
| N04 | C03 | H031 | 109.2° | 109.4° |
| N04 | C03 | H032 | 109.2° | 109.5° |
| C03 | N04 | H041 | 106.7° | 111.0° |
| C03 | C02 | O01 | 110.3° | 109.5° |
| C03 | C02 | H022 | 109.2° | 109.4° |
| C03 | C02 | H021 | 109.3° | 109.5° |
| C02 | C03 | H031 | 109.2° | 109.5° |
| C02 | C03 | H032 | 109.2° | 109.5° |
| C18 | C17 | C15 | 119.8° | 120.5° |
| C18 | C17 | H171 | 120.1° | 119.7° |
| C14 | C15 | C17 | 121.2° | 120.5° |
| C14 | C15 | CL16 | 118.1° | 119.7° |
| C15 | C14 | H141 | 120.8° | 119.9° |
| C17 | C15 | CL16 | 120.7° | 119.7° |
| C15 | C17 | H171 | 120.1° | 119.7° |
| O01 | C02 | H022 | 109.3° | 109.5° |
| O01 | C02 | H021 | 109.2° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C07 | C06 | O08 | 178.5° | 179.9° |
| O09 | C07 | C06 | S10 | 58.4° | 174.5° |
| O09 | C07 | C06 | C05 | 120.9° | 5.6° |
| O09 | C07 | O08 | H1 | 0.0° | 0.1° |
| C07 | C06 | S10 | C05 | 179.4° | 179.9° |
| C07 | C06 | S10 | C11 | 179.6° | 180.0° |
| C07 | C06 | C05 | C18 | 179.5° | 180.0° |
| C07 | C06 | C05 | N04 | 0.5° | 0.1° |
| C06 | C07 | O08 | H1 | 178.4° | 180.0° |
| O08 | C07 | C06 | S10 | 120.1° | 5.4° |
| O08 | C07 | C06 | C05 | 60.7° | 174.5° |
| BR13 | C12 | C11 | S10 | 1.2° | 0.3° |
| BR13 | C12 | C11 | C14 | 178.3° | 179.7° |
| BR13 | C12 | C11 | C18 | 178.5° | 180.0° |
| BR13 | C12 | C14 | C15 | 178.3° | 179.7° |
| BR13 | C12 | C14 | H141 | 1.7° | 0.3° |
| C06 | S10 | C11 | C12 | 179.8° | 179.7° |
| C06 | S10 | C11 | C18 | 0.1° | 0.0° |
| S10 | C06 | C05 | C18 | 0.2° | 0.0° |
| S10 | C06 | C05 | N04 | 179.8° | 180.0° |
| C11 | S10 | C06 | C05 | 0.2° | 0.0° |
| S10 | C11 | C12 | C18 | 179.7° | 179.7° |
| S10 | C11 | C12 | C14 | 179.5° | 180.0° |
| S10 | C11 | C18 | C05 | 0.0° | 0.0° |
| S10 | C11 | C18 | C17 | 179.9° | 180.0° |
| C06 | C05 | C18 | C11 | 0.1° | 0.0° |
| C06 | C05 | C18 | N04 | 180.0° | 179.9° |
| C06 | C05 | N04 | C03 | 102.7° | 95.6° |
| C06 | C05 | C18 | C17 | 180.0° | 180.0° |
| C06 | C05 | N04 | H041 | 18.8° | 140.5° |
| C12 | C11 | C18 | C05 | 179.7° | 179.7° |
| C12 | C11 | C18 | C17 | 0.2° | 0.3° |
| C11 | C12 | C14 | C15 | 0.0° | 0.0° |
| C11 | C12 | C14 | H141 | 180.0° | 180.0° |
| C18 | C11 | C12 | C14 | 0.1° | 0.3° |
| C11 | C18 | C05 | C17 | 179.9° | 180.0° |
| C11 | C18 | C05 | N04 | 179.9° | 179.9° |
| C11 | C18 | C17 | C15 | 0.6° | 0.1° |
| C11 | C18 | C17 | H171 | 179.4° | 180.0° |
| C12 | C14 | C15 | H141 | 180.0° | 179.9° |
| C12 | C14 | C15 | C17 | 0.5° | 0.3° |
| C12 | C14 | C15 | CL16 | 179.8° | 180.0° |
| C18 | C05 | N04 | C03 | 77.3° | 84.5° |
| C05 | C18 | C17 | C15 | 179.3° | 180.0° |
| C05 | C18 | C17 | H171 | 0.7° | 0.0° |
| C18 | C05 | N04 | H041 | 161.1° | 39.5° |
| C05 | N04 | C03 | H041 | 121.5° | 124.0° |
| C05 | N04 | C03 | C02 | 113.7° | 175.2° |
| N04 | C05 | C18 | C17 | 0.0° | 0.0° |
| C05 | N04 | C03 | H031 | 6.4° | 55.3° |
| C05 | N04 | C03 | H032 | 126.2° | 64.7° |
| N04 | C03 | C02 | H031 | 120.1° | 119.9° |
| N04 | C03 | C02 | H032 | 120.1° | 120.0° |
| N04 | C03 | C02 | O01 | 56.3° | 65.0° |
| N04 | C03 | C02 | H022 | 63.9° | 175.0° |
| N04 | C03 | C02 | H021 | 176.4° | 55.0° |
| N04 | C03 | H031 | H032 | 119.6° | 120.0° |
| C03 | C02 | O01 | H022 | 120.1° | 120.0° |
| C03 | C02 | O01 | H021 | 120.1° | 120.0° |
| C03 | C02 | H022 | H021 | 119.6° | 120.0° |
| C02 | C03 | H031 | H032 | 119.6° | 120.1° |
| C02 | C03 | N04 | H041 | 124.8° | 51.2° |
| C03 | C02 | O01 | H011 | 180.0° | 179.9° |
| C18 | C17 | C15 | C14 | 0.8° | 0.4° |
| C18 | C17 | C15 | H171 | 180.0° | 180.0° |
| C18 | C17 | C15 | CL16 | 179.9° | 180.0° |
| C14 | C15 | C17 | CL16 | 179.3° | 179.7° |
| C14 | C15 | C17 | H171 | 179.2° | 179.7° |
| C17 | C15 | C14 | H141 | 179.5° | 179.7° |
| CL16 | C15 | C17 | H171 | 0.1° | 0.0° |
| CL16 | C15 | C14 | H141 | 0.2° | 0.0° |
| O01 | C02 | H022 | H021 | 119.6° | 120.0° |
| O01 | C02 | C03 | H031 | 176.4° | 175.0° |
| O01 | C02 | C03 | H032 | 63.9° | 55.0° |
| H022 | C02 | C03 | H031 | 56.3° | 55.0° |
| H022 | C02 | C03 | H032 | 176.0° | 65.0° |
| H022 | C02 | O01 | H011 | 59.9° | 59.9° |
| H021 | C02 | C03 | H031 | 63.5° | 64.9° |
| H021 | C02 | C03 | H032 | 56.3° | 175.0° |
| H021 | C02 | O01 | H011 | 59.9° | 60.0° |
| H031 | C03 | N04 | H041 | 115.1° | 68.7° |
| H032 | C03 | N04 | H041 | 4.7° | 171.3° |
