A1JEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | doub | 1.22Å | 1.23Å | |
| C01 | N01 | sing | 1.35Å | 1.35Å | |
| C01 | C13 | sing | 1.48Å | 1.48Å | |
| N01 | C02 | sing | 1.47Å | 1.47Å | |
| N01 | C05 | sing | 1.47Å | 1.48Å | |
| C02 | C03 | sing | 1.55Å | 1.49Å | |
| C03 | C04 | sing | 1.55Å | 1.53Å | |
| C04 | C05 | sing | 1.54Å | 1.57Å | |
| C04 | C06 | sing | 1.51Å | 1.49Å | |
| C06 | N02 | doub | 1.30Å | 1.36Å | Aromatic |
| C06 | O02 | sing | 1.34Å | 1.53Å | Aromatic |
| N02 | C07 | sing | 1.36Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.35Å | Aromatic |
| C07 | C12 | sing | 1.40Å | 1.35Å | Aromatic |
| C08 | O02 | sing | 1.35Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.35Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.36Å | Aromatic |
| C13 | C16 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | N03 | sing | 1.32Å | 1.36Å | Aromatic |
| N03 | C15 | doub | 1.32Å | 1.40Å | Aromatic |
| C15 | N04 | sing | 1.32Å | 1.39Å | Aromatic |
| N04 | C16 | doub | 1.32Å | 1.38Å | Aromatic |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H01 | sing | 1.09Å | 1.10Å | |
| C03 | H04 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H06 | sing | 1.09Å | 1.10Å | |
| C05 | H07 | sing | 1.09Å | 1.10Å | |
| C09 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | N01 | 117.2° | 120.1° |
| O01 | C01 | C13 | 117.5° | 120.0° |
| N01 | C01 | C13 | 125.1° | 120.0° |
| C01 | N01 | C02 | 115.6° | 125.7° |
| C01 | N01 | C05 | 131.1° | 125.6° |
| C01 | C13 | C14 | 119.9° | 120.9° |
| C01 | C13 | C16 | 119.1° | 120.9° |
| C02 | N01 | C05 | 112.9° | 108.7° |
| N01 | C02 | C03 | 105.9° | 104.8° |
| N01 | C02 | H02 | 110.3° | 110.4° |
| N01 | C02 | H01 | 110.4° | 110.4° |
| N01 | C05 | C04 | 99.1° | 107.2° |
| N01 | C05 | H06 | 112.0° | 109.9° |
| N01 | C05 | H07 | 112.0° | 110.1° |
| C02 | C03 | C04 | 100.6° | 101.5° |
| C03 | C02 | H02 | 110.4° | 110.4° |
| C03 | C02 | H01 | 110.3° | 110.3° |
| C02 | C03 | H04 | 111.7° | 111.0° |
| C02 | C03 | H03 | 111.6° | 111.0° |
| C03 | C04 | C05 | 106.7° | 103.0° |
| C03 | C04 | C06 | 110.3° | 110.7° |
| C04 | C03 | H04 | 111.6° | 111.0° |
| C04 | C03 | H03 | 111.6° | 111.0° |
| C03 | C04 | H05 | 107.2° | 110.8° |
| C05 | C04 | C06 | 117.9° | 110.7° |
| C05 | C04 | H05 | 106.7° | 110.7° |
| C04 | C05 | H06 | 112.0° | 109.9° |
| C04 | C05 | H07 | 112.0° | 109.9° |
| C04 | C06 | N02 | 123.6° | 124.9° |
| C04 | C06 | O02 | 128.0° | 124.9° |
| C06 | C04 | H05 | 107.6° | 110.8° |
| N02 | C06 | O02 | 108.4° | 110.3° |
| C06 | N02 | C07 | 108.9° | 108.8° |
| C06 | O02 | C08 | 101.0° | 108.1° |
| N02 | C07 | C08 | 109.7° | 106.5° |
| N02 | C07 | C12 | 128.8° | 133.8° |
| C08 | C07 | C12 | 121.5° | 119.7° |
| C07 | C08 | O02 | 112.0° | 106.3° |
| C07 | C08 | C09 | 120.6° | 119.8° |
| C07 | C12 | C11 | 118.3° | 119.7° |
| C07 | C12 | H11 | 120.9° | 120.2° |
| O02 | C08 | C09 | 127.3° | 133.9° |
| C08 | C09 | C10 | 118.8° | 119.9° |
| C08 | C09 | H08 | 120.6° | 120.1° |
| C09 | C10 | C11 | 120.3° | 120.4° |
| C10 | C09 | H08 | 120.6° | 120.0° |
| C09 | C10 | H09 | 119.8° | 119.8° |
| C10 | C11 | C12 | 120.4° | 120.4° |
| C11 | C10 | H09 | 119.8° | 119.8° |
| C10 | C11 | H10 | 119.8° | 119.8° |
| C12 | C11 | H10 | 119.8° | 119.8° |
| C11 | C12 | H11 | 120.9° | 120.1° |
| C14 | C13 | C16 | 120.5° | 118.1° |
| C13 | C14 | N03 | 123.1° | 118.9° |
| C13 | C14 | H12 | 118.4° | 120.5° |
| C13 | C16 | N04 | 119.5° | 118.9° |
| C13 | C16 | H14 | 120.3° | 120.6° |
| C14 | N03 | C15 | 116.2° | 121.0° |
| N03 | C14 | H12 | 118.5° | 120.6° |
| N03 | C15 | N04 | 121.8° | 122.1° |
| N03 | C15 | H13 | 119.1° | 118.9° |
| C15 | N04 | C16 | 118.8° | 121.0° |
| N04 | C15 | H13 | 119.1° | 119.0° |
| N04 | C16 | H14 | 120.3° | 120.5° |
| H02 | C02 | H01 | 109.5° | 110.4° |
| H04 | C03 | H03 | 109.5° | 110.9° |
| H06 | C05 | H07 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | N01 | C13 | 174.6° | 179.8° |
| O01 | C01 | N01 | C02 | 4.9° | 174.1° |
| O01 | C01 | N01 | C05 | 177.0° | 6.1° |
| O01 | C01 | C13 | C14 | 38.5° | 163.4° |
| O01 | C01 | C13 | C16 | 133.6° | 16.8° |
| C01 | N01 | C02 | C05 | 173.5° | 179.9° |
| C01 | N01 | C02 | C03 | 156.5° | 155.9° |
| C01 | N01 | C05 | C04 | 179.4° | 179.0° |
| N01 | C01 | C13 | C14 | 147.0° | 16.4° |
| N01 | C01 | C13 | C16 | 40.9° | 163.4° |
| C01 | N01 | C02 | H02 | 84.0° | 85.2° |
| C01 | N01 | C02 | H01 | 37.1° | 37.1° |
| C01 | N01 | C05 | H06 | 61.1° | 59.6° |
| C01 | N01 | C05 | H07 | 62.4° | 61.5° |
| C13 | C01 | N01 | C02 | 179.5° | 6.1° |
| C13 | C01 | N01 | C05 | 8.4° | 173.8° |
| C01 | C13 | C14 | C16 | 172.0° | 179.8° |
| C01 | C13 | C14 | N03 | 177.2° | 180.0° |
| C01 | C13 | C16 | N04 | 176.0° | 180.0° |
| C01 | C13 | C14 | H12 | 2.8° | 0.0° |
| C01 | C13 | C16 | H14 | 4.0° | 0.0° |
| N01 | C02 | C03 | H02 | 119.4° | 118.9° |
| N01 | C02 | C03 | H01 | 119.5° | 118.9° |
| N01 | C02 | C03 | C04 | 33.4° | 37.0° |
| C02 | N01 | C05 | C04 | 7.1° | 1.1° |
| N01 | C02 | H02 | H01 | 121.6° | 122.4° |
| N01 | C02 | C03 | H04 | 151.9° | 81.0° |
| N01 | C02 | C03 | H03 | 85.1° | 155.1° |
| C02 | N01 | C05 | H06 | 111.2° | 120.5° |
| C02 | N01 | C05 | H07 | 125.4° | 118.4° |
| C05 | N01 | C02 | C03 | 17.0° | 24.2° |
| N01 | C05 | C04 | C03 | 28.4° | 22.2° |
| N01 | C05 | C04 | H06 | 118.3° | 119.4° |
| N01 | C05 | C04 | H07 | 118.3° | 119.6° |
| N01 | C05 | C04 | C06 | 96.2° | 140.5° |
| C05 | N01 | C02 | H02 | 102.5° | 94.7° |
| C05 | N01 | C02 | H01 | 136.4° | 143.0° |
| N01 | C05 | C04 | H05 | 142.7° | 96.2° |
| N01 | C05 | H06 | H07 | 124.9° | 121.2° |
| C02 | C03 | C04 | H04 | 118.6° | 118.1° |
| C02 | C03 | C04 | H03 | 118.5° | 118.1° |
| C02 | C03 | C04 | C05 | 38.8° | 35.5° |
| C02 | C03 | C04 | C06 | 90.3° | 153.8° |
| C03 | C02 | H02 | H01 | 121.6° | 122.2° |
| C02 | C03 | H04 | H03 | 124.2° | 124.0° |
| C02 | C03 | C04 | H05 | 152.8° | 82.9° |
| C03 | C04 | C05 | C06 | 124.6° | 118.3° |
| C03 | C04 | C05 | H05 | 114.3° | 118.4° |
| C03 | C04 | C06 | H05 | 116.6° | 123.3° |
| C03 | C04 | C06 | N02 | 176.1° | 120.0° |
| C03 | C04 | C06 | O02 | 4.4° | 60.3° |
| C04 | C03 | C02 | H02 | 86.0° | 81.8° |
| C04 | C03 | C02 | H01 | 152.9° | 155.9° |
| C04 | C03 | H04 | H03 | 124.1° | 123.9° |
| C03 | C04 | C05 | H06 | 89.9° | 97.2° |
| C03 | C04 | C05 | H07 | 146.6° | 141.8° |
| C05 | C04 | C06 | H05 | 120.6° | 123.2° |
| C05 | C04 | C06 | N02 | 61.1° | 126.5° |
| C05 | C04 | C06 | O02 | 118.4° | 53.2° |
| C05 | C04 | C03 | H04 | 157.4° | 82.5° |
| C05 | C04 | C03 | H03 | 79.7° | 153.6° |
| C04 | C05 | H06 | H07 | 124.8° | 121.0° |
| C04 | C06 | N02 | O02 | 179.6° | 179.7° |
| C04 | C06 | N02 | C07 | 179.9° | 180.0° |
| C04 | C06 | O02 | C08 | 179.4° | 180.0° |
| C06 | C04 | C03 | H04 | 28.2° | 35.8° |
| C06 | C04 | C03 | H03 | 151.1° | 88.1° |
| C06 | C04 | C05 | H06 | 145.5° | 21.1° |
| C06 | C04 | C05 | H07 | 22.0° | 99.9° |
| C06 | N02 | C07 | C08 | 0.3° | 0.2° |
| C06 | N02 | C07 | C12 | 178.7° | 179.8° |
| N02 | C06 | O02 | C08 | 1.0° | 0.3° |
| N02 | C06 | C04 | H05 | 59.5° | 3.2° |
| O02 | C06 | N02 | C07 | 0.5° | 0.3° |
| C06 | O02 | C08 | C07 | 1.2° | 0.2° |
| C06 | O02 | C08 | C09 | 179.8° | 179.8° |
| O02 | C06 | C04 | H05 | 121.0° | 176.4° |
| N02 | C07 | C08 | C12 | 178.6° | 180.0° |
| N02 | C07 | C08 | O02 | 1.0° | 0.0° |
| N02 | C07 | C08 | C09 | 179.9° | 180.0° |
| N02 | C07 | C12 | C11 | 179.8° | 180.0° |
| N02 | C07 | C12 | H11 | 0.2° | 0.1° |
| C07 | C08 | O02 | C09 | 179.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C08 | C07 | C12 | C11 | 1.9° | 0.1° |
| C07 | C08 | C09 | H08 | 179.8° | 179.9° |
| C08 | C07 | C12 | H11 | 178.1° | 180.0° |
| C12 | C07 | C08 | O02 | 179.6° | 180.0° |
| C12 | C07 | C08 | C09 | 1.3° | 0.0° |
| C07 | C12 | C11 | C10 | 1.0° | 0.0° |
| C07 | C12 | C11 | H11 | 180.0° | 179.9° |
| C07 | C12 | C11 | H10 | 179.0° | 179.9° |
| O02 | C08 | C09 | C10 | 178.7° | 179.9° |
| O02 | C08 | C09 | H08 | 1.3° | 0.1° |
| C08 | C09 | C10 | H08 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 1.1° | 0.1° |
| C08 | C09 | C10 | H09 | 178.9° | 180.0° |
| C09 | C10 | C11 | H09 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C09 | C10 | C11 | H10 | 179.5° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C09 | H08 | 178.9° | 179.9° |
| C10 | C11 | C12 | H11 | 179.0° | 180.0° |
| C12 | C11 | C10 | H09 | 179.5° | 180.0° |
| C13 | C14 | N03 | H12 | 180.0° | 180.0° |
| C13 | C14 | N03 | C15 | 3.8° | 0.0° |
| C14 | C13 | C16 | N04 | 4.0° | 0.2° |
| C14 | C13 | C16 | H14 | 176.0° | 179.7° |
| C16 | C13 | C14 | N03 | 5.2° | 0.2° |
| C13 | C16 | N04 | C15 | 1.6° | 0.0° |
| C13 | C16 | N04 | H14 | 180.0° | 180.0° |
| C16 | C13 | C14 | H12 | 174.8° | 179.8° |
| C14 | N03 | C15 | N04 | 1.4° | 0.3° |
| C14 | N03 | C15 | H13 | 178.6° | 179.9° |
| N03 | C15 | N04 | H13 | 180.0° | 179.8° |
| N03 | C15 | N04 | C16 | 0.4° | 0.2° |
| C15 | N03 | C14 | H12 | 176.2° | 180.0° |
| C15 | N04 | C16 | H14 | 178.4° | 180.0° |
| C16 | N04 | C15 | H13 | 179.6° | 180.0° |
| H02 | C02 | C03 | H04 | 32.5° | 160.2° |
| H02 | C02 | C03 | H03 | 155.4° | 36.2° |
| H01 | C02 | C03 | H04 | 88.6° | 37.9° |
| H01 | C02 | C03 | H03 | 34.3° | 86.0° |
| H04 | C03 | C04 | H05 | 88.6° | 159.1° |
| H03 | C03 | C04 | H05 | 34.3° | 35.2° |
| H05 | C04 | C05 | H06 | 24.4° | 144.4° |
| H05 | C04 | C05 | H07 | 99.0° | 23.4° |
| H08 | C09 | C10 | H09 | 1.1° | 0.1° |
| H09 | C10 | C11 | H10 | 0.6° | 0.1° |
| H10 | C11 | C12 | H11 | 1.0° | 0.0° |
