A1ES0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | N03 | sing | 1.37Å | 1.46Å | |
| N03 | N02 | doub | 1.29Å | 1.28Å | |
| N02 | C01 | sing | 1.37Å | 1.47Å | |
| C01 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C01 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | N15 | sing | 1.40Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | 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 | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 119.0° | 120.3° |
| C07 | C08 | C09 | 120.2° | 120.2° |
| C08 | C07 | H071 | 120.5° | 119.9° |
| C07 | C08 | H081 | 119.9° | 119.9° |
| C07 | C06 | C05 | 120.8° | 120.2° |
| C07 | C06 | H061 | 119.6° | 119.9° |
| C06 | C07 | H071 | 120.5° | 119.8° |
| C08 | C09 | C04 | 121.0° | 119.8° |
| C09 | C08 | H081 | 119.9° | 119.9° |
| C08 | C09 | H091 | 119.5° | 120.1° |
| C06 | C05 | C04 | 120.2° | 119.8° |
| C06 | C05 | H051 | 119.9° | 120.1° |
| C05 | C06 | H061 | 119.6° | 119.9° |
| C09 | C04 | C05 | 118.7° | 119.7° |
| C09 | C04 | N03 | 118.3° | 120.2° |
| C04 | C09 | H091 | 119.5° | 120.0° |
| C05 | C04 | N03 | 122.9° | 120.1° |
| C04 | C05 | H051 | 119.9° | 120.0° |
| C04 | N03 | N02 | 115.8° | 120.0° |
| N03 | N02 | C01 | 122.0° | 120.0° |
| N02 | C01 | C10 | 116.4° | 120.2° |
| N02 | C01 | C14 | 124.1° | 120.1° |
| C10 | C01 | C14 | 119.5° | 119.7° |
| C01 | C10 | C11 | 122.2° | 119.8° |
| C01 | C10 | H101 | 118.9° | 120.0° |
| C01 | C14 | C13 | 119.5° | 120.0° |
| C01 | C14 | H141 | 120.2° | 120.0° |
| C10 | C11 | N15 | 121.3° | 120.0° |
| C10 | C11 | C12 | 117.4° | 120.0° |
| C11 | C10 | H101 | 118.9° | 120.2° |
| C14 | C13 | C12 | 120.7° | 120.3° |
| C14 | C13 | H131 | 119.6° | 119.9° |
| C13 | C14 | H141 | 120.3° | 120.0° |
| N15 | C11 | C12 | 121.3° | 120.0° |
| C11 | N15 | H151 | 109.5° | 120.0° |
| C11 | N15 | H152 | 109.5° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.2° |
| C11 | C12 | H121 | 119.7° | 119.9° |
| C13 | C12 | H121 | 119.6° | 119.9° |
| C12 | C13 | H131 | 119.7° | 119.9° |
| H151 | N15 | H152 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H071 | 180.0° | 179.7° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C07 | C08 | C09 | C04 | 0.7° | 0.5° |
| C08 | C07 | C06 | H061 | 179.7° | 180.0° |
| C07 | C08 | C09 | H091 | 179.3° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.2° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.4° | 0.0° |
| C07 | C06 | C05 | H051 | 179.6° | 179.9° |
| C06 | C07 | C08 | H081 | 179.9° | 179.9° |
| C08 | C09 | C04 | H091 | 180.0° | 179.5° |
| C08 | C09 | C04 | C05 | 1.3° | 0.5° |
| C08 | C09 | C04 | N03 | 177.5° | 179.8° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C06 | C05 | C04 | C09 | 1.2° | 0.2° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | N03 | 177.2° | 180.0° |
| C05 | C06 | C07 | H071 | 179.8° | 179.7° |
| C09 | C04 | C05 | N03 | 176.0° | 179.8° |
| C09 | C04 | N03 | N02 | 6.3° | 0.3° |
| C09 | C04 | C05 | H051 | 178.9° | 179.8° |
| C04 | C09 | C08 | H081 | 179.3° | 179.7° |
| C05 | C04 | N03 | N02 | 177.7° | 180.0° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| C05 | C04 | C09 | H091 | 178.7° | 180.0° |
| C04 | N03 | N02 | C01 | 179.5° | 180.0° |
| N03 | C04 | C05 | H051 | 2.9° | 0.1° |
| N03 | C04 | C09 | H091 | 2.5° | 0.3° |
| N03 | N02 | C01 | C10 | 176.2° | 180.0° |
| N03 | N02 | C01 | C14 | 5.2° | 0.4° |
| N02 | C01 | C10 | C14 | 178.7° | 179.5° |
| N02 | C01 | C10 | C11 | 178.6° | 180.0° |
| N02 | C01 | C14 | C13 | 178.5° | 179.8° |
| N02 | C01 | C14 | H141 | 1.5° | 0.3° |
| N02 | C01 | C10 | H101 | 1.4° | 0.5° |
| C01 | C10 | C11 | H101 | 180.0° | 179.5° |
| C10 | C01 | C14 | C13 | 0.1° | 0.2° |
| C01 | C10 | C11 | N15 | 180.0° | 179.8° |
| C01 | C10 | C11 | C12 | 0.0° | 0.5° |
| C10 | C01 | C14 | H141 | 179.9° | 179.8° |
| C14 | C01 | C10 | C11 | 0.0° | 0.5° |
| C01 | C14 | C13 | H141 | 180.0° | 180.0° |
| C01 | C14 | C13 | C12 | 0.1° | 0.1° |
| C01 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C01 | C10 | H101 | 180.0° | 180.0° |
| C10 | C11 | N15 | C12 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.2° |
| C10 | C11 | C12 | H121 | 180.0° | 179.7° |
| C10 | C11 | N15 | H151 | 180.0° | 179.8° |
| C10 | C11 | N15 | H152 | 60.0° | 0.3° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H131 | 180.0° | 179.9° |
| C14 | C13 | C12 | H121 | 179.9° | 180.0° |
| N15 | C11 | C12 | C13 | 180.0° | 180.0° |
| N15 | C11 | C12 | H121 | 0.0° | 0.0° |
| N15 | C11 | C10 | H101 | 0.0° | 0.3° |
| C11 | N15 | H151 | H152 | 120.0° | 179.9° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C12 | C11 | C10 | H101 | 180.0° | 180.0° |
| C12 | C11 | N15 | H151 | 0.0° | 0.1° |
| C12 | C11 | N15 | H152 | 120.1° | 179.9° |
| C12 | C13 | C14 | H141 | 179.9° | 179.9° |
| H121 | C12 | C13 | H131 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H051 | C05 | C06 | H061 | 0.4° | 0.1° |
| H061 | C06 | C07 | H071 | 0.3° | 0.3° |
| H071 | C07 | C08 | H081 | 0.1° | 0.2° |
| H081 | C08 | C09 | H091 | 0.7° | 0.2° |
