A1JEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.54Å | 1.52Å | |
| C01 | N01 | sing | 1.48Å | 1.48Å | |
| C02 | C03 | sing | 1.55Å | 1.52Å | |
| C03 | C04 | sing | 1.55Å | 1.54Å | |
| C03 | C05 | sing | 1.51Å | 1.48Å | |
| C04 | N01 | sing | 1.48Å | 1.47Å | |
| C05 | N02 | doub | 1.30Å | 1.36Å | Aromatic |
| C05 | O01 | sing | 1.34Å | 1.36Å | Aromatic |
| N02 | N03 | sing | 1.29Å | 1.27Å | Aromatic |
| N03 | C06 | doub | 1.31Å | 1.38Å | Aromatic |
| C06 | O01 | sing | 1.35Å | 1.34Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.46Å | |
| C07 | C08 | doub | 1.40Å | 1.48Å | Aromatic |
| C07 | C11 | sing | 1.40Å | 1.48Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
| C09 | N04 | doub | 1.32Å | 1.38Å | Aromatic |
| N04 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H05 | sing | 1.09Å | 1.10Å | |
| C04 | H07 | sing | 1.09Å | 1.10Å | |
| C04 | H06 | sing | 1.09Å | 1.10Å | |
| C08 | H09 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| N01 | H08 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N01 | 107.6° | 107.0° |
| C01 | C02 | C03 | 104.6° | 105.1° |
| C02 | C01 | H01 | 109.9° | 109.9° |
| C02 | C01 | H02 | 110.0° | 109.9° |
| C01 | C02 | H04 | 110.7° | 110.3° |
| C01 | C02 | H03 | 110.7° | 110.3° |
| C01 | N01 | C04 | 107.6° | 105.8° |
| N01 | C01 | H01 | 109.9° | 110.0° |
| N01 | C01 | H02 | 109.9° | 110.0° |
| C01 | N01 | H08 | 109.9° | 111.0° |
| C02 | C03 | C04 | 102.8° | 102.9° |
| C02 | C03 | C05 | 113.0° | 110.7° |
| C03 | C02 | H04 | 110.7° | 110.3° |
| C03 | C02 | H03 | 110.7° | 110.3° |
| C02 | C03 | H05 | 110.5° | 110.7° |
| C04 | C03 | C05 | 108.8° | 110.7° |
| C03 | C04 | N01 | 105.1° | 103.2° |
| C04 | C03 | H05 | 110.3° | 110.8° |
| C03 | C04 | H07 | 110.5° | 110.7° |
| C03 | C04 | H06 | 110.5° | 110.6° |
| C03 | C05 | N02 | 125.1° | 126.2° |
| C03 | C05 | O01 | 120.4° | 126.2° |
| C05 | C03 | H05 | 111.1° | 110.8° |
| N01 | C04 | H07 | 110.6° | 110.7° |
| N01 | C04 | H06 | 110.5° | 110.6° |
| C04 | N01 | H08 | 109.9° | 111.1° |
| N02 | C05 | O01 | 114.5° | 107.6° |
| C05 | N02 | N03 | 105.6° | 109.5° |
| C05 | O01 | C06 | 99.2° | 106.4° |
| N02 | N03 | C06 | 107.9° | 109.2° |
| N03 | C06 | O01 | 112.8° | 107.3° |
| N03 | C06 | C07 | 126.0° | 126.4° |
| O01 | C06 | C07 | 121.0° | 126.4° |
| C06 | C07 | C08 | 122.3° | 121.0° |
| C06 | C07 | C11 | 121.4° | 120.9° |
| C08 | C07 | C11 | 116.2° | 118.1° |
| C07 | C08 | C09 | 118.8° | 119.0° |
| C07 | C08 | H09 | 120.6° | 120.5° |
| C07 | C11 | C10 | 120.4° | 119.0° |
| C07 | C11 | H12 | 119.8° | 120.5° |
| C08 | C09 | N04 | 122.9° | 120.9° |
| C09 | C08 | H09 | 120.6° | 120.5° |
| C08 | C09 | H10 | 118.6° | 119.6° |
| C09 | N04 | C10 | 120.5° | 122.0° |
| N04 | C09 | H10 | 118.5° | 119.5° |
| N04 | C10 | C11 | 121.3° | 120.9° |
| N04 | C10 | H11 | 119.4° | 119.5° |
| C10 | C11 | H12 | 119.8° | 120.5° |
| C11 | C10 | H11 | 119.4° | 119.6° |
| H01 | C01 | H02 | 109.5° | 110.1° |
| H04 | C02 | H03 | 109.5° | 110.4° |
| H07 | C04 | H06 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N01 | H01 | 119.7° | 119.3° |
| C02 | C01 | N01 | H02 | 119.7° | 119.3° |
| C01 | C02 | C03 | H04 | 119.2° | 118.9° |
| C01 | C02 | C03 | H03 | 119.2° | 118.9° |
| C01 | C02 | C03 | C04 | 30.8° | 22.0° |
| C01 | C02 | C03 | C05 | 148.0° | 140.3° |
| C02 | C01 | N01 | C04 | 6.1° | 25.4° |
| C02 | C01 | H01 | H02 | 120.9° | 121.2° |
| C01 | C02 | H04 | H03 | 122.2° | 122.1° |
| C01 | C02 | C03 | H05 | 86.9° | 96.4° |
| C02 | C01 | N01 | H08 | 113.6° | 95.2° |
| N01 | C01 | C02 | C03 | 16.1° | 1.2° |
| C01 | N01 | C04 | C03 | 25.7° | 39.3° |
| C01 | N01 | C04 | H08 | 119.7° | 120.6° |
| N01 | C01 | H01 | H02 | 120.8° | 121.3° |
| N01 | C01 | C02 | H04 | 103.1° | 120.2° |
| N01 | C01 | C02 | H03 | 135.3° | 117.7° |
| C01 | N01 | C04 | H07 | 93.6° | 79.2° |
| C01 | N01 | C04 | H06 | 145.0° | 157.7° |
| C02 | C03 | C04 | C05 | 120.1° | 118.3° |
| C02 | C03 | C04 | H05 | 117.8° | 118.4° |
| C02 | C03 | C05 | H05 | 124.8° | 123.3° |
| C02 | C03 | C04 | N01 | 35.1° | 37.5° |
| C02 | C03 | C05 | N02 | 132.3° | 59.9° |
| C02 | C03 | C05 | O01 | 50.1° | 119.7° |
| C03 | C02 | C01 | H01 | 103.7° | 120.6° |
| C03 | C02 | C01 | H02 | 135.8° | 118.1° |
| C03 | C02 | H04 | H03 | 122.3° | 122.2° |
| C02 | C03 | C04 | H07 | 84.2° | 81.0° |
| C02 | C03 | C04 | H06 | 154.4° | 155.8° |
| C04 | C03 | C05 | H05 | 121.6° | 123.3° |
| C03 | C04 | N01 | H07 | 119.3° | 118.5° |
| C03 | C04 | N01 | H06 | 119.3° | 118.4° |
| C04 | C03 | C05 | N02 | 114.2° | 53.5° |
| C04 | C03 | C05 | O01 | 63.5° | 126.8° |
| C04 | C03 | C02 | H04 | 88.4° | 96.9° |
| C04 | C03 | C02 | H03 | 150.0° | 140.9° |
| C03 | C04 | H07 | H06 | 122.0° | 123.1° |
| C03 | C04 | N01 | H08 | 94.0° | 81.3° |
| C05 | C03 | C04 | N01 | 155.2° | 155.8° |
| C03 | C05 | N02 | O01 | 177.8° | 179.7° |
| C03 | C05 | N02 | N03 | 179.1° | 179.9° |
| C03 | C05 | O01 | C06 | 180.0° | 179.9° |
| C05 | C03 | C02 | H04 | 28.8° | 21.4° |
| C05 | C03 | C02 | H03 | 92.8° | 100.8° |
| C05 | C03 | C04 | H07 | 35.9° | 37.3° |
| C05 | C03 | C04 | H06 | 85.5° | 85.9° |
| C04 | N01 | C01 | H01 | 125.8° | 144.7° |
| C04 | N01 | C01 | H02 | 113.6° | 94.0° |
| N01 | C04 | C03 | H05 | 82.7° | 80.9° |
| N01 | C04 | H07 | H06 | 122.0° | 123.1° |
| C05 | N02 | N03 | C06 | 0.1° | 0.0° |
| N02 | C05 | O01 | C06 | 2.0° | 0.4° |
| N02 | C05 | C03 | H05 | 7.4° | 176.8° |
| O01 | C05 | N02 | N03 | 1.3° | 0.2° |
| C05 | O01 | C06 | N03 | 2.0° | 0.4° |
| C05 | O01 | C06 | C07 | 177.3° | 180.0° |
| O01 | C05 | C03 | H05 | 174.9° | 3.5° |
| N02 | N03 | C06 | O01 | 1.5° | 0.3° |
| N02 | N03 | C06 | C07 | 176.5° | 179.9° |
| N03 | C06 | O01 | C07 | 175.3° | 179.6° |
| N03 | C06 | C07 | C08 | 168.8° | 0.5° |
| N03 | C06 | C07 | C11 | 15.8° | 179.5° |
| O01 | C06 | C07 | C08 | 16.6° | 180.0° |
| O01 | C06 | C07 | C11 | 158.9° | 0.0° |
| C06 | C07 | C08 | C11 | 175.7° | 180.0° |
| C06 | C07 | C08 | C09 | 176.5° | 180.0° |
| C06 | C07 | C11 | C10 | 177.0° | 179.7° |
| C06 | C07 | C11 | H12 | 3.0° | 0.1° |
| C06 | C07 | C08 | H09 | 3.5° | 0.0° |
| C07 | C08 | C09 | H09 | 180.0° | 179.9° |
| C07 | C08 | C09 | N04 | 0.4° | 0.3° |
| C08 | C07 | C11 | C10 | 1.3° | 0.3° |
| C08 | C07 | C11 | H12 | 178.7° | 179.9° |
| C07 | C08 | C09 | H10 | 179.6° | 180.0° |
| C11 | C07 | C08 | C09 | 0.9° | 0.0° |
| C07 | C11 | C10 | N04 | 1.2° | 0.3° |
| C07 | C11 | C10 | H12 | 180.0° | 179.6° |
| C07 | C11 | C10 | H11 | 178.8° | 179.7° |
| C11 | C07 | C08 | H09 | 179.1° | 180.0° |
| C08 | C09 | N04 | H10 | 180.0° | 179.7° |
| C08 | C09 | N04 | C10 | 0.3° | 0.3° |
| C09 | N04 | C10 | C11 | 0.7° | 0.0° |
| C09 | N04 | C10 | H11 | 179.3° | 180.0° |
| N04 | C09 | C08 | H09 | 179.6° | 179.7° |
| N04 | C10 | C11 | H11 | 180.0° | 180.0° |
| N04 | C10 | C11 | H12 | 178.8° | 179.9° |
| C10 | N04 | C09 | H10 | 179.7° | 180.0° |
| H12 | C11 | C10 | H11 | 1.2° | 0.1° |
| H01 | C01 | C02 | H04 | 137.1° | 120.5° |
| H01 | C01 | C02 | H03 | 15.6° | 1.7° |
| H01 | C01 | N01 | H08 | 6.1° | 24.1° |
| H02 | C01 | C02 | H04 | 16.6° | 0.8° |
| H02 | C01 | C02 | H03 | 105.0° | 122.9° |
| H02 | C01 | N01 | H08 | 126.7° | 145.4° |
| H04 | C02 | C03 | H05 | 153.9° | 144.7° |
| H03 | C02 | C03 | H05 | 32.4° | 22.5° |
| H05 | C03 | C04 | H07 | 157.9° | 160.6° |
| H05 | C03 | C04 | H06 | 36.6° | 37.5° |
| H07 | C04 | N01 | H08 | 146.7° | 160.2° |
| H06 | C04 | N01 | H08 | 25.3° | 37.1° |
| H09 | C08 | C09 | H10 | 0.4° | 0.0° |
