A1E1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | N06 | sing | 1.40Å | 1.48Å | |
| N06 | C05 | sing | 1.39Å | 1.50Å | |
| CL01 | C02 | sing | 1.74Å | 1.73Å | |
| C05 | C04 | sing | 1.45Å | 1.45Å | Aromatic |
| C05 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| O16 | C14 | doub | 1.22Å | 1.26Å | |
| C03 | C04 | doub | 1.41Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | O15 | sing | 1.35Å | 1.27Å | |
| C14 | C13 | sing | 1.42Å | 1.52Å | |
| C04 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | S17 | sing | 1.75Å | 1.71Å | Aromatic |
| C02 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.71Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | BR20 | sing | 1.89Å | 1.93Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 120.0° | 120.1° |
| C09 | C10 | C11 | 119.9° | 120.1° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | H101 | 120.1° | 119.9° |
| C09 | C08 | C07 | 120.6° | 119.9° |
| C09 | C08 | H081 | 119.7° | 120.0° |
| C08 | C09 | H091 | 120.0° | 119.9° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C08 | C07 | C12 | 118.4° | 119.8° |
| C08 | C07 | N06 | 121.2° | 120.1° |
| C07 | C08 | H081 | 119.7° | 120.0° |
| C11 | C12 | C07 | 120.9° | 119.9° |
| C12 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | H121 | 119.6° | 120.1° |
| C12 | C07 | N06 | 120.4° | 120.0° |
| C07 | C12 | H121 | 119.5° | 120.0° |
| C07 | N06 | C05 | 122.8° | 120.0° |
| C07 | N06 | H061 | 118.6° | 120.1° |
| N06 | C05 | C04 | 128.0° | 123.0° |
| N06 | C05 | C13 | 121.0° | 122.9° |
| C05 | N06 | H061 | 118.6° | 119.9° |
| CL01 | C02 | C03 | 112.5° | 119.7° |
| CL01 | C02 | C21 | 123.1° | 119.7° |
| C04 | C05 | C13 | 111.0° | 114.1° |
| C05 | C04 | C03 | 123.7° | 129.0° |
| C05 | C04 | C18 | 117.2° | 112.2° |
| C05 | C13 | C14 | 123.9° | 124.5° |
| C05 | C13 | S17 | 108.5° | 111.0° |
| O16 | C14 | O15 | 122.3° | 120.0° |
| O16 | C14 | C13 | 118.6° | 120.0° |
| C04 | C03 | C02 | 119.6° | 120.5° |
| C03 | C04 | C18 | 119.2° | 118.9° |
| C04 | C03 | H031 | 120.2° | 119.8° |
| C03 | C02 | C21 | 124.4° | 120.6° |
| C02 | C03 | H031 | 120.2° | 119.8° |
| O15 | C14 | C13 | 119.1° | 120.0° |
| C14 | O15 | H1 | 109.5° | 114.0° |
| C14 | C13 | S17 | 127.6° | 124.5° |
| C04 | C18 | S17 | 104.7° | 110.3° |
| C04 | C18 | C19 | 119.2° | 119.6° |
| C13 | S17 | C18 | 98.6° | 92.5° |
| C02 | C21 | C19 | 116.2° | 120.2° |
| C02 | C21 | H211 | 121.9° | 120.0° |
| S17 | C18 | C19 | 136.1° | 130.1° |
| C18 | C19 | C21 | 121.4° | 120.3° |
| C18 | C19 | BR20 | 126.5° | 119.9° |
| C21 | C19 | BR20 | 112.1° | 119.9° |
| C19 | C21 | H211 | 121.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 3.0° | 0.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C09 | C08 | H081 | 177.0° | 179.9° |
| C09 | C10 | C11 | H111 | 179.8° | 180.0° |
| C08 | C09 | C10 | C11 | 2.1° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 1.9° | 0.0° |
| C09 | C08 | C07 | N06 | 176.0° | 179.8° |
| C08 | C09 | C10 | H101 | 177.9° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.9° | 0.0° |
| C11 | C10 | C09 | H091 | 177.9° | 180.0° |
| C10 | C11 | C12 | H121 | 179.1° | 179.7° |
| C08 | C07 | C12 | C11 | 0.0° | 0.0° |
| C08 | C07 | C12 | N06 | 177.9° | 179.7° |
| C08 | C07 | N06 | C05 | 64.6° | 4.4° |
| C07 | C08 | C09 | H091 | 177.0° | 180.0° |
| C08 | C07 | C12 | H121 | 179.9° | 179.7° |
| C08 | C07 | N06 | H061 | 115.4° | 175.6° |
| C11 | C12 | C07 | H121 | 180.0° | 179.7° |
| C11 | C12 | C07 | N06 | 177.9° | 179.7° |
| C12 | C11 | C10 | H101 | 179.8° | 180.0° |
| C12 | C07 | N06 | C05 | 113.2° | 175.9° |
| C12 | C07 | C08 | H081 | 178.1° | 179.9° |
| C07 | C12 | C11 | H111 | 179.1° | 180.0° |
| C12 | C07 | N06 | H061 | 66.8° | 4.1° |
| C07 | N06 | C05 | H061 | 180.0° | 180.0° |
| C07 | N06 | C05 | C04 | 2.2° | 89.4° |
| C07 | N06 | C05 | C13 | 177.0° | 90.6° |
| N06 | C07 | C08 | H081 | 4.0° | 0.3° |
| N06 | C07 | C12 | H121 | 2.0° | 0.1° |
| N06 | C05 | C04 | C13 | 179.3° | 180.0° |
| N06 | C05 | C04 | C03 | 0.9° | 0.0° |
| N06 | C05 | C13 | C14 | 0.9° | 0.1° |
| N06 | C05 | C04 | C18 | 178.6° | 180.0° |
| N06 | C05 | C13 | S17 | 178.7° | 180.0° |
| CL01 | C02 | C03 | C04 | 178.3° | 179.7° |
| CL01 | C02 | C03 | C21 | 178.4° | 179.8° |
| CL01 | C02 | C21 | C19 | 178.1° | 179.7° |
| CL01 | C02 | C03 | H031 | 1.7° | 0.2° |
| CL01 | C02 | C21 | H211 | 1.9° | 0.3° |
| C05 | C04 | C03 | C18 | 179.4° | 179.9° |
| C05 | C04 | C03 | C02 | 179.6° | 180.0° |
| C04 | C05 | C13 | C14 | 179.8° | 180.0° |
| C04 | C05 | C13 | S17 | 0.6° | 0.0° |
| C05 | C04 | C18 | S17 | 0.4° | 0.0° |
| C05 | C04 | C18 | C19 | 179.9° | 180.0° |
| C05 | C04 | C03 | H031 | 0.4° | 0.1° |
| C04 | C05 | N06 | H061 | 177.8° | 90.6° |
| C05 | C13 | C14 | O16 | 139.7° | 5.7° |
| C13 | C05 | C04 | C03 | 179.9° | 180.0° |
| C05 | C13 | C14 | O15 | 40.0° | 174.4° |
| C05 | C13 | C14 | S17 | 179.5° | 179.9° |
| C13 | C05 | C04 | C18 | 0.7° | 0.0° |
| C05 | C13 | S17 | C18 | 0.4° | 0.0° |
| C13 | C05 | N06 | H061 | 3.0° | 89.4° |
| O16 | C14 | O15 | C13 | 179.7° | 179.9° |
| O16 | C14 | C13 | S17 | 39.8° | 174.4° |
| O16 | C14 | O15 | H1 | 0.0° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C21 | 0.0° | 0.0° |
| C03 | C04 | C18 | S17 | 179.9° | 180.0° |
| C03 | C04 | C18 | C19 | 0.4° | 0.1° |
| C02 | C03 | C04 | C18 | 0.2° | 0.1° |
| C03 | C02 | C21 | C19 | 0.1° | 0.1° |
| C03 | C02 | C21 | H211 | 179.9° | 180.0° |
| O15 | C14 | C13 | S17 | 140.5° | 5.6° |
| C14 | C13 | S17 | C18 | 179.9° | 180.0° |
| C13 | C14 | O15 | H1 | 179.6° | 180.0° |
| C04 | C18 | S17 | C13 | 0.0° | 0.0° |
| C04 | C18 | S17 | C19 | 179.6° | 179.9° |
| C04 | C18 | C19 | C21 | 0.4° | 0.1° |
| C04 | C18 | C19 | BR20 | 179.8° | 180.0° |
| C18 | C04 | C03 | H031 | 179.8° | 180.0° |
| C13 | S17 | C18 | C19 | 179.7° | 180.0° |
| C02 | C21 | C19 | C18 | 0.1° | 0.1° |
| C02 | C21 | C19 | H211 | 180.0° | 180.0° |
| C02 | C21 | C19 | BR20 | 180.0° | 180.0° |
| C21 | C02 | C03 | H031 | 180.0° | 180.0° |
| S17 | C18 | C19 | C21 | 180.0° | 180.0° |
| S17 | C18 | C19 | BR20 | 0.2° | 0.1° |
| C18 | C19 | C21 | BR20 | 179.9° | 179.9° |
| C18 | C19 | C21 | H211 | 179.9° | 179.9° |
| BR20 | C19 | C21 | H211 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 3.0° | 0.1° |
| H091 | C09 | C10 | H101 | 2.1° | 0.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.0° |
| H111 | C11 | C12 | H121 | 0.9° | 0.3° |
