A1JPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C26 | doub | 1.21Å | 1.23Å | |
| C26 | O28 | sing | 1.34Å | 1.25Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C22 | C24 | sing | 1.51Å | 1.49Å | |
| C22 | N21 | sing | 1.34Å | 1.35Å | Aromatic |
| C23 | C22 | doub | 1.35Å | 1.38Å | Aromatic |
| N21 | N20 | doub | 1.29Å | 1.40Å | Aromatic |
| N20 | N10 | sing | 1.29Å | 1.38Å | Aromatic |
| N10 | C23 | sing | 1.35Å | 1.33Å | Aromatic |
| C9 | N10 | sing | 1.47Å | 1.46Å | |
| C3 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| O4 | C3 | sing | 1.44Å | 1.43Å | |
| O6 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C5 | O4 | sing | 1.44Å | 1.42Å | |
| C1 | C5 | sing | 1.55Å | 1.52Å | |
| N8 | C5 | sing | 1.46Å | 1.48Å | |
| O7 | C1 | sing | 1.43Å | 1.44Å | |
| N8 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | N8 | sing | 1.37Å | 1.33Å | Aromatic |
| C14 | N13 | doub | 1.30Å | 1.36Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.35Å | Aromatic |
| C18 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.38Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| O28 | H4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | O28 | 122.2° | 120.0° |
| O27 | C26 | C25 | 117.7° | 120.0° |
| O28 | C26 | C25 | 120.0° | 120.0° |
| C26 | O28 | H4 | 109.5° | 117.1° |
| C26 | C25 | C24 | 107.0° | 109.5° |
| C26 | C25 | H251 | 110.1° | 109.5° |
| C26 | C25 | H252 | 110.1° | 109.5° |
| C25 | C24 | C22 | 106.9° | 109.5° |
| C25 | C24 | H241 | 110.1° | 109.4° |
| C25 | C24 | H242 | 110.1° | 109.4° |
| C24 | C25 | H251 | 110.1° | 109.5° |
| C24 | C25 | H252 | 110.1° | 109.4° |
| C24 | C22 | N21 | 126.1° | 126.7° |
| C24 | C22 | C23 | 124.3° | 126.8° |
| C22 | C24 | H241 | 110.1° | 109.6° |
| C22 | C24 | H242 | 110.1° | 109.4° |
| N21 | C22 | C23 | 109.6° | 106.5° |
| C22 | N21 | N20 | 108.0° | 108.9° |
| C22 | C23 | N10 | 106.0° | 106.2° |
| C22 | C23 | H23 | 127.0° | 126.9° |
| N21 | N20 | N10 | 104.6° | 110.1° |
| N20 | N10 | C23 | 111.8° | 108.3° |
| N20 | N10 | C9 | 116.1° | 125.8° |
| C23 | N10 | C9 | 132.1° | 125.9° |
| N10 | C23 | H23 | 127.0° | 126.9° |
| N10 | C9 | C3 | 103.4° | 109.5° |
| N10 | C9 | H91 | 110.9° | 109.5° |
| N10 | C9 | H92 | 110.9° | 109.5° |
| C9 | C3 | C2 | 112.7° | 110.4° |
| C9 | C3 | O4 | 110.5° | 110.4° |
| C9 | C3 | H3 | 108.5° | 110.3° |
| C3 | C9 | H91 | 111.0° | 109.5° |
| C3 | C9 | H92 | 111.0° | 109.5° |
| C2 | C3 | O4 | 106.9° | 104.8° |
| C3 | C2 | O6 | 109.7° | 110.7° |
| C3 | C2 | C1 | 104.7° | 104.1° |
| C3 | C2 | H2 | 109.9° | 110.5° |
| C2 | C3 | H3 | 108.4° | 110.4° |
| C3 | O4 | C5 | 107.1° | 105.3° |
| O4 | C3 | H3 | 109.8° | 110.5° |
| O6 | C2 | C1 | 111.1° | 110.5° |
| O6 | C2 | H2 | 111.2° | 110.5° |
| C2 | O6 | HO6 | 109.5° | 114.0° |
| C2 | C1 | C5 | 103.4° | 104.1° |
| C2 | C1 | O7 | 111.8° | 110.7° |
| C2 | C1 | H1 | 109.5° | 110.5° |
| C1 | C2 | H2 | 110.0° | 110.5° |
| O4 | C5 | C1 | 105.0° | 104.8° |
| O4 | C5 | N8 | 109.1° | 110.4° |
| O4 | C5 | H5 | 110.8° | 110.3° |
| C1 | C5 | N8 | 112.4° | 110.4° |
| C5 | C1 | O7 | 111.8° | 110.5° |
| C5 | C1 | H1 | 109.4° | 110.4° |
| C1 | C5 | H5 | 109.4° | 110.4° |
| C5 | N8 | C14 | 126.6° | 126.3° |
| C5 | N8 | C11 | 124.8° | 126.3° |
| N8 | C5 | H5 | 110.0° | 110.4° |
| O7 | C1 | H1 | 110.7° | 110.5° |
| C1 | O7 | HO7 | 109.5° | 114.0° |
| C14 | N8 | C11 | 108.7° | 107.4° |
| N8 | C14 | N13 | 108.6° | 110.0° |
| N8 | C14 | H14 | 125.7° | 125.0° |
| N8 | C11 | N15 | 132.4° | 134.9° |
| N8 | C11 | C12 | 107.6° | 106.0° |
| C14 | N13 | C12 | 107.7° | 109.5° |
| N13 | C14 | H14 | 125.7° | 125.0° |
| N13 | C12 | C11 | 107.4° | 107.1° |
| N13 | C12 | C18 | 133.5° | 134.7° |
| N15 | C11 | C12 | 119.9° | 119.1° |
| C11 | N15 | C16 | 119.6° | 120.6° |
| C11 | C12 | C18 | 119.2° | 118.2° |
| N15 | C16 | N17 | 121.6° | 122.5° |
| N15 | C16 | H16 | 119.2° | 118.8° |
| C16 | N17 | C18 | 120.8° | 121.2° |
| N17 | C16 | H16 | 119.2° | 118.7° |
| N17 | C18 | C12 | 118.9° | 118.4° |
| N17 | C18 | N19 | 120.7° | 120.9° |
| C12 | C18 | N19 | 120.4° | 120.7° |
| C18 | N19 | H191 | 109.5° | 120.1° |
| C18 | N19 | H192 | 109.4° | 120.0° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H191 | N19 | H192 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | O28 | C25 | 179.2° | 180.0° |
| O27 | C26 | C25 | C24 | 134.5° | 0.0° |
| O27 | C26 | C25 | H251 | 105.9° | 120.0° |
| O27 | C26 | C25 | H252 | 14.9° | 120.0° |
| O27 | C26 | O28 | H4 | 0.0° | 0.1° |
| O28 | C26 | C25 | C24 | 46.3° | 180.0° |
| O28 | C26 | C25 | H251 | 73.4° | 60.0° |
| O28 | C26 | C25 | H252 | 165.9° | 60.0° |
| C26 | C25 | C24 | H251 | 119.6° | 120.0° |
| C26 | C25 | C24 | H252 | 119.6° | 120.0° |
| C26 | C25 | C24 | C22 | 161.0° | 180.0° |
| C26 | C25 | C24 | H241 | 41.4° | 60.0° |
| C26 | C25 | C24 | H242 | 79.4° | 60.0° |
| C26 | C25 | H251 | H252 | 121.1° | 120.0° |
| C25 | C26 | O28 | H4 | 179.2° | 180.0° |
| C25 | C24 | C22 | H241 | 119.6° | 120.0° |
| C25 | C24 | C22 | H242 | 119.6° | 119.9° |
| C25 | C24 | C22 | N21 | 164.1° | 55.1° |
| C25 | C24 | C22 | C23 | 15.9° | 124.7° |
| C25 | C24 | H241 | H242 | 121.1° | 120.0° |
| C24 | C25 | H251 | H252 | 121.1° | 120.0° |
| C24 | C22 | N21 | C23 | 179.9° | 179.8° |
| C24 | C22 | N21 | N20 | 179.8° | 179.8° |
| C24 | C22 | C23 | N10 | 179.3° | 179.9° |
| C24 | C22 | C23 | H23 | 0.7° | 0.1° |
| C22 | C24 | H241 | H242 | 121.2° | 120.0° |
| C22 | C24 | C25 | H251 | 79.4° | 60.0° |
| C22 | C24 | C25 | H252 | 41.4° | 60.1° |
| C22 | N21 | N20 | N10 | 0.3° | 0.4° |
| N21 | C22 | C23 | N10 | 0.8° | 0.3° |
| N21 | C22 | C23 | H23 | 179.2° | 179.7° |
| N21 | C22 | C24 | H241 | 76.3° | 65.0° |
| N21 | C22 | C24 | H242 | 44.5° | 175.0° |
| C23 | C22 | N21 | N20 | 0.3° | 0.4° |
| C22 | C23 | N10 | N20 | 1.0° | 0.0° |
| C22 | C23 | N10 | H23 | 180.0° | 180.0° |
| C22 | C23 | N10 | C9 | 178.2° | 180.0° |
| C23 | C22 | C24 | H241 | 103.7° | 115.3° |
| C23 | C22 | C24 | H242 | 135.4° | 4.8° |
| N21 | N20 | N10 | C23 | 0.8° | 0.2° |
| N21 | N20 | N10 | C9 | 178.5° | 179.8° |
| N20 | N10 | C23 | C9 | 177.2° | 180.0° |
| N20 | N10 | C9 | C3 | 106.7° | 55.0° |
| N20 | N10 | C23 | H23 | 179.0° | 180.0° |
| N20 | N10 | C9 | H91 | 134.3° | 175.0° |
| N20 | N10 | C9 | H92 | 12.3° | 65.0° |
| C23 | N10 | C9 | C3 | 70.5° | 125.0° |
| C23 | N10 | C9 | H91 | 48.6° | 5.0° |
| C23 | N10 | C9 | H92 | 170.5° | 115.0° |
| N10 | C9 | C3 | H91 | 119.0° | 120.0° |
| N10 | C9 | C3 | H92 | 119.0° | 120.0° |
| N10 | C9 | C3 | C2 | 86.1° | 175.0° |
| N10 | C9 | C3 | O4 | 154.3° | 69.6° |
| C9 | N10 | C23 | H23 | 1.8° | 0.0° |
| N10 | C9 | C3 | H3 | 33.9° | 52.8° |
| N10 | C9 | H91 | H92 | 122.8° | 120.0° |
| C9 | C3 | C2 | O4 | 121.6° | 118.8° |
| C9 | C3 | C2 | H3 | 120.1° | 122.2° |
| C9 | C3 | O4 | H3 | 119.7° | 122.3° |
| C9 | C3 | C2 | O6 | 112.1° | 98.5° |
| C9 | C3 | C2 | C1 | 128.5° | 142.8° |
| C9 | C3 | O4 | C5 | 150.5° | 159.3° |
| C9 | C3 | C2 | H2 | 10.5° | 24.2° |
| C3 | C9 | H91 | H92 | 122.9° | 120.0° |
| C2 | C3 | O4 | H3 | 117.4° | 118.9° |
| C3 | C2 | O6 | C1 | 115.3° | 114.7° |
| C3 | C2 | O6 | H2 | 121.8° | 122.7° |
| C3 | C2 | C1 | H2 | 118.0° | 118.6° |
| C2 | C3 | O4 | C5 | 27.6° | 40.5° |
| C3 | C2 | C1 | C5 | 14.5° | 0.0° |
| C3 | C2 | C1 | O7 | 135.0° | 118.7° |
| C3 | C2 | C1 | H1 | 102.0° | 118.6° |
| C2 | C3 | C9 | H91 | 154.9° | 55.0° |
| C2 | C3 | C9 | H92 | 32.9° | 65.0° |
| C3 | C2 | O6 | HO6 | 180.0° | 176.2° |
| O4 | C3 | C2 | O6 | 126.2° | 142.7° |
| O4 | C3 | C2 | C1 | 6.9° | 24.0° |
| C3 | O4 | C5 | C1 | 37.2° | 40.5° |
| C3 | O4 | C5 | N8 | 157.9° | 159.3° |
| O4 | C3 | C2 | H2 | 111.2° | 94.7° |
| C3 | O4 | C5 | H5 | 80.9° | 78.3° |
| O4 | C3 | C9 | H91 | 35.3° | 170.4° |
| O4 | C3 | C9 | H92 | 86.7° | 50.4° |
| O6 | C2 | C1 | H2 | 123.6° | 122.6° |
| O6 | C2 | C1 | C5 | 103.8° | 118.8° |
| O6 | C2 | C1 | O7 | 16.6° | 0.1° |
| O6 | C2 | C1 | H1 | 139.6° | 122.6° |
| O6 | C2 | C3 | H3 | 7.9° | 23.7° |
| C2 | C1 | C5 | O4 | 31.4° | 23.9° |
| C2 | C1 | C5 | O7 | 120.5° | 118.8° |
| C2 | C1 | C5 | H1 | 116.6° | 118.7° |
| C2 | C1 | C5 | N8 | 149.9° | 142.8° |
| C2 | C1 | O7 | H1 | 122.3° | 122.7° |
| C1 | C2 | C3 | H3 | 111.4° | 95.0° |
| C2 | C1 | C5 | H5 | 87.6° | 94.8° |
| C1 | C2 | O6 | HO6 | 64.7° | 61.5° |
| C2 | C1 | O7 | HO7 | 180.0° | 65.3° |
| O4 | C5 | C1 | N8 | 118.5° | 118.9° |
| O4 | C5 | C1 | H5 | 119.0° | 118.7° |
| O4 | C5 | N8 | H5 | 121.8° | 122.3° |
| O4 | C5 | C1 | O7 | 151.9° | 142.8° |
| O4 | C5 | N8 | C14 | 59.6° | 20.7° |
| O4 | C5 | N8 | C11 | 119.6° | 159.6° |
| O4 | C5 | C1 | H1 | 85.2° | 94.7° |
| C5 | O4 | C3 | H3 | 89.8° | 78.4° |
| C1 | C5 | N8 | H5 | 122.2° | 122.3° |
| C5 | C1 | O7 | H1 | 122.2° | 122.5° |
| C1 | C5 | N8 | C14 | 56.4° | 94.7° |
| C1 | C5 | N8 | C11 | 124.3° | 85.0° |
| C5 | C1 | C2 | H2 | 132.6° | 118.6° |
| C5 | C1 | O7 | HO7 | 64.6° | 180.0° |
| N8 | C5 | C1 | O7 | 89.6° | 98.4° |
| C5 | N8 | C14 | C11 | 179.4° | 179.8° |
| C5 | N8 | C14 | N13 | 179.5° | 179.8° |
| C5 | N8 | C11 | N15 | 0.4° | 0.1° |
| C5 | N8 | C11 | C12 | 179.7° | 179.8° |
| N8 | C5 | C1 | H1 | 33.3° | 24.2° |
| C5 | N8 | C14 | H14 | 0.5° | 0.2° |
| O7 | C1 | C2 | H2 | 107.0° | 122.7° |
| O7 | C1 | C5 | H5 | 32.9° | 24.0° |
| N8 | C14 | N13 | H14 | 180.0° | 180.0° |
| N8 | C14 | N13 | C12 | 0.1° | 0.0° |
| C14 | N8 | C11 | N15 | 179.8° | 179.7° |
| C14 | N8 | C11 | C12 | 0.3° | 0.0° |
| C14 | N8 | C5 | H5 | 178.6° | 142.9° |
| C11 | N8 | C14 | N13 | 0.1° | 0.0° |
| N8 | C11 | C12 | N13 | 0.3° | 0.0° |
| N8 | C11 | N15 | C12 | 180.0° | 179.6° |
| N8 | C11 | N15 | C16 | 179.7° | 179.9° |
| N8 | C11 | C12 | C18 | 179.6° | 180.0° |
| C11 | N8 | C14 | H14 | 179.9° | 180.0° |
| C11 | N8 | C5 | H5 | 2.1° | 37.3° |
| C14 | N13 | C12 | C11 | 0.3° | 0.0° |
| C14 | N13 | C12 | C18 | 179.6° | 180.0° |
| N13 | C12 | C11 | N15 | 179.7° | 179.7° |
| N13 | C12 | C11 | C18 | 179.9° | 180.0° |
| N13 | C12 | C18 | N17 | 179.6° | 180.0° |
| N13 | C12 | C18 | N19 | 0.1° | 0.0° |
| C12 | N13 | C14 | H14 | 179.9° | 180.0° |
| C11 | N15 | C16 | N17 | 0.2° | 0.1° |
| N15 | C11 | C12 | C18 | 0.4° | 0.3° |
| C11 | N15 | C16 | H16 | 179.8° | 179.8° |
| C12 | C11 | N15 | C16 | 0.3° | 0.3° |
| C11 | C12 | C18 | N17 | 0.5° | 0.1° |
| C11 | C12 | C18 | N19 | 180.0° | 180.0° |
| N15 | C16 | N17 | H16 | 180.0° | 179.9° |
| N15 | C16 | N17 | C18 | 0.3° | 0.1° |
| C16 | N17 | C18 | C12 | 0.4° | 0.1° |
| C16 | N17 | C18 | N19 | 180.0° | 179.8° |
| N17 | C18 | C12 | N19 | 179.5° | 180.0° |
| C18 | N17 | C16 | H16 | 179.7° | 180.0° |
| N17 | C18 | N19 | H191 | 0.0° | 179.9° |
| N17 | C18 | N19 | H192 | 120.0° | 0.0° |
| C12 | C18 | N19 | H191 | 179.5° | 0.1° |
| C12 | C18 | N19 | H192 | 59.5° | 180.0° |
| C18 | N19 | H191 | H192 | 120.0° | 179.9° |
| H1 | C1 | C2 | H2 | 16.0° | 0.0° |
| H1 | C1 | C5 | H5 | 155.8° | 146.5° |
| H1 | C1 | O7 | HO7 | 57.7° | 57.5° |
| H2 | C2 | C3 | H3 | 130.6° | 146.4° |
| H2 | C2 | O6 | HO6 | 58.2° | 61.1° |
| H241 | C24 | C25 | H251 | 161.0° | 180.0° |
| H241 | C24 | C25 | H252 | 78.2° | 60.0° |
| H242 | C24 | C25 | H251 | 40.2° | 60.0° |
| H242 | C24 | C25 | H252 | 161.0° | 180.0° |
| H3 | C3 | C9 | H91 | 85.1° | 67.2° |
| H3 | C3 | C9 | H92 | 152.9° | 172.8° |
