A1E4P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| O14 | C02 | sing | 1.35Å | 1.26Å | |
| C02 | C03 | sing | 1.47Å | 1.52Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C03 | N13 | sing | 1.38Å | 1.32Å | Aromatic |
| C04 | C06 | sing | 1.41Å | 1.40Å | Aromatic |
| N13 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| C06 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | CL09 | sing | 1.74Å | 1.80Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O14 | 121.8° | 120.0° |
| O01 | C02 | C03 | 119.5° | 120.0° |
| O14 | C02 | C03 | 118.7° | 120.0° |
| C02 | O14 | H1 | 109.5° | 117.0° |
| C02 | C03 | C04 | 125.3° | 125.5° |
| C02 | C03 | N13 | 124.9° | 125.4° |
| C05 | C04 | C03 | 128.4° | 126.1° |
| C05 | C04 | C06 | 125.9° | 126.1° |
| C04 | C05 | H053 | 109.5° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.5° |
| C04 | C05 | H052 | 109.5° | 109.5° |
| C04 | C03 | N13 | 109.8° | 109.1° |
| C03 | C04 | C06 | 105.8° | 107.7° |
| C03 | N13 | C12 | 108.9° | 108.8° |
| C03 | N13 | H131 | 125.5° | 125.7° |
| C04 | C06 | C12 | 106.2° | 107.0° |
| C04 | C06 | C07 | 133.0° | 133.3° |
| N13 | C12 | C06 | 109.3° | 107.4° |
| N13 | C12 | C11 | 131.2° | 133.2° |
| C12 | N13 | H131 | 125.5° | 125.5° |
| C12 | C06 | C07 | 120.8° | 119.7° |
| C06 | C12 | C11 | 119.6° | 119.5° |
| C06 | C07 | C08 | 119.9° | 119.8° |
| C06 | C07 | H071 | 120.0° | 120.1° |
| C12 | C11 | C10 | 119.7° | 119.8° |
| C12 | C11 | H111 | 120.1° | 120.1° |
| C07 | C08 | C10 | 119.0° | 120.6° |
| C07 | C08 | CL09 | 121.0° | 119.7° |
| C08 | C07 | H071 | 120.0° | 120.1° |
| C11 | C10 | C08 | 121.0° | 120.7° |
| C10 | C11 | H111 | 120.1° | 120.1° |
| C11 | C10 | H101 | 119.5° | 119.7° |
| C10 | C08 | CL09 | 120.0° | 119.7° |
| C08 | C10 | H101 | 119.5° | 119.6° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O14 | C03 | 179.2° | 180.0° |
| O01 | C02 | C03 | C04 | 171.1° | 0.0° |
| O01 | C02 | C03 | N13 | 9.5° | 180.0° |
| O01 | C02 | O14 | H1 | 0.0° | 0.0° |
| O14 | C02 | C03 | C04 | 9.7° | 180.0° |
| O14 | C02 | C03 | N13 | 169.8° | 0.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | N13 | 179.5° | 180.0° |
| C02 | C03 | C04 | C06 | 179.5° | 179.9° |
| C02 | C03 | N13 | C12 | 179.5° | 179.8° |
| C02 | C03 | N13 | H131 | 0.5° | 0.0° |
| C03 | C02 | O14 | H1 | 179.2° | 180.0° |
| C05 | C04 | C03 | C06 | 179.7° | 179.9° |
| C05 | C04 | C03 | N13 | 179.7° | 180.0° |
| C05 | C04 | C06 | C12 | 179.6° | 179.8° |
| C05 | C04 | C06 | C07 | 0.5° | 0.3° |
| C04 | C05 | H053 | H051 | 120.0° | 120.0° |
| C04 | C05 | H053 | H052 | 120.0° | 120.0° |
| C04 | C05 | H051 | H052 | 120.0° | 120.0° |
| C04 | C03 | N13 | C12 | 0.0° | 0.2° |
| C03 | C04 | C06 | C12 | 0.0° | 0.1° |
| C03 | C04 | C06 | C07 | 179.8° | 179.8° |
| C03 | C04 | C05 | H053 | 90.2° | 89.9° |
| C03 | C04 | C05 | H051 | 149.8° | 150.0° |
| C03 | C04 | C05 | H052 | 29.8° | 30.0° |
| C04 | C03 | N13 | H131 | 180.0° | 180.0° |
| N13 | C03 | C04 | C06 | 0.0° | 0.1° |
| C03 | N13 | C12 | H131 | 180.0° | 179.8° |
| C03 | N13 | C12 | C06 | 0.1° | 0.3° |
| C03 | N13 | C12 | C11 | 179.9° | 180.0° |
| C04 | C06 | C12 | N13 | 0.1° | 0.2° |
| C04 | C06 | C12 | C07 | 179.9° | 179.9° |
| C04 | C06 | C12 | C11 | 180.0° | 179.9° |
| C04 | C06 | C07 | C08 | 179.7° | 180.0° |
| C06 | C04 | C05 | H053 | 90.2° | 90.0° |
| C06 | C04 | C05 | H051 | 29.8° | 30.1° |
| C06 | C04 | C05 | H052 | 149.8° | 150.1° |
| C04 | C06 | C07 | H071 | 0.2° | 0.1° |
| N13 | C12 | C06 | C11 | 179.9° | 179.7° |
| N13 | C12 | C06 | C07 | 179.8° | 179.7° |
| N13 | C12 | C11 | C10 | 179.8° | 179.7° |
| N13 | C12 | C11 | H111 | 0.2° | 0.4° |
| C12 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C12 | C11 | C10 | 0.1° | 0.0° |
| C06 | C12 | C11 | H111 | 179.9° | 179.9° |
| C12 | C06 | C07 | H071 | 180.0° | 179.9° |
| C06 | C12 | N13 | H131 | 180.0° | 180.0° |
| C07 | C06 | C12 | C11 | 0.1° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C10 | 0.2° | 0.1° |
| C06 | C07 | C08 | CL09 | 180.0° | 179.9° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C08 | 0.1° | 0.0° |
| C12 | C11 | C10 | H101 | 179.9° | 179.9° |
| C11 | C12 | N13 | H131 | 0.1° | 0.3° |
| C07 | C08 | C10 | C11 | 0.3° | 0.0° |
| C07 | C08 | C10 | CL09 | 179.8° | 180.0° |
| C07 | C08 | C10 | H101 | 179.7° | 180.0° |
| C11 | C10 | C08 | H101 | 180.0° | 179.9° |
| C11 | C10 | C08 | CL09 | 179.9° | 180.0° |
| C08 | C10 | C11 | H111 | 179.9° | 179.9° |
| C10 | C08 | C07 | H071 | 179.8° | 179.9° |
| CL09 | C08 | C10 | H101 | 0.0° | 0.1° |
| CL09 | C08 | C07 | H071 | 0.0° | 0.0° |
| H111 | C11 | C10 | H101 | 0.1° | 0.0° |
| H053 | C05 | H051 | H052 | 120.0° | 120.0° |
