A1J3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| N16 | C17 | sing | 1.31Å | 1.32Å | Aromatic |
| C4 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C21 | doub | 1.43Å | 1.44Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C18 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.43Å | 1.44Å | |
| C13 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.38Å | |
| C21 | N22 | sing | 1.35Å | 1.41Å | |
| C19 | N20 | trip | 1.14Å | 1.16Å | |
| N22 | C23 | sing | 1.38Å | 1.40Å | |
| O6 | C7 | sing | 1.43Å | 1.45Å | |
| C28 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | O12 | sing | 1.36Å | 1.38Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | O9 | sing | 1.43Å | 1.43Å | |
| O12 | C11 | sing | 1.42Å | 1.44Å | |
| O9 | C10 | sing | 1.42Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| N22 | H19 | sing | 0.99Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N16 | C17 | 117.3° | 121.8° |
| N16 | C15 | C4 | 118.0° | 121.3° |
| N16 | C15 | C14 | 122.8° | 119.8° |
| N16 | C17 | C18 | 124.9° | 121.8° |
| N16 | C17 | H3 | 117.5° | 119.1° |
| C15 | C4 | C3 | 120.7° | 120.0° |
| C4 | C15 | C14 | 119.1° | 118.9° |
| C15 | C4 | H13 | 119.6° | 120.0° |
| C4 | C3 | O2 | 125.5° | 119.9° |
| C4 | C3 | C5 | 120.0° | 120.2° |
| C3 | C4 | H13 | 119.7° | 120.0° |
| C15 | C14 | C13 | 118.8° | 120.1° |
| C15 | C14 | C21 | 118.5° | 120.1° |
| C17 | C18 | C21 | 119.5° | 119.6° |
| C17 | C18 | C19 | 116.9° | 119.0° |
| C18 | C17 | H3 | 117.5° | 119.0° |
| O2 | C3 | C5 | 114.4° | 119.9° |
| C3 | O2 | C1 | 118.6° | 117.0° |
| C3 | C5 | C13 | 120.2° | 120.7° |
| C3 | C5 | O6 | 114.6° | 121.9° |
| C13 | C14 | C21 | 122.7° | 119.8° |
| C14 | C13 | C5 | 121.1° | 120.1° |
| C14 | C13 | H18 | 119.5° | 120.3° |
| C14 | C21 | C18 | 117.0° | 116.1° |
| C14 | C21 | N22 | 118.8° | 116.7° |
| O2 | C1 | H10 | 109.5° | 109.5° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| O2 | C1 | H12 | 109.5° | 109.5° |
| C21 | C18 | C19 | 123.6° | 121.3° |
| C18 | C21 | N22 | 124.0° | 127.1° |
| C18 | C19 | N20 | 169.1° | 180.0° |
| C13 | C5 | O6 | 125.2° | 117.4° |
| C5 | C13 | H18 | 119.4° | 119.6° |
| C5 | O6 | C7 | 119.5° | 117.1° |
| C21 | N22 | C23 | 128.3° | 137.7° |
| C21 | N22 | H19 | 115.9° | 111.2° |
| N22 | C23 | C28 | 121.1° | 123.2° |
| N22 | C23 | C24 | 119.3° | 117.5° |
| C23 | N22 | H19 | 115.9° | 111.0° |
| O6 | C7 | C8 | 111.4° | 110.3° |
| O6 | C7 | H14 | 109.0° | 109.3° |
| O6 | C7 | H15 | 109.0° | 109.3° |
| C23 | C28 | C27 | 120.0° | 120.9° |
| C28 | C23 | C24 | 119.1° | 119.3° |
| C23 | C28 | H5 | 120.0° | 120.0° |
| C28 | C27 | C26 | 120.6° | 119.5° |
| C27 | C28 | H5 | 120.0° | 119.0° |
| C28 | C27 | H9 | 119.7° | 120.3° |
| C23 | C24 | O12 | 115.6° | 119.2° |
| C23 | C24 | C25 | 120.2° | 119.5° |
| C7 | C8 | O9 | 110.5° | 110.0° |
| C8 | C7 | H14 | 109.0° | 109.3° |
| C8 | C7 | H15 | 109.0° | 109.4° |
| C7 | C8 | H16 | 109.2° | 109.4° |
| C7 | C8 | H17 | 109.2° | 109.4° |
| C27 | C26 | C25 | 120.6° | 120.3° |
| C27 | C26 | H4 | 119.7° | 119.9° |
| C26 | C27 | H9 | 119.7° | 120.2° |
| O12 | C24 | C25 | 124.1° | 121.2° |
| C24 | O12 | C11 | 119.5° | 118.3° |
| C24 | C25 | C26 | 119.5° | 120.4° |
| C24 | C25 | H8 | 120.2° | 119.8° |
| C25 | C26 | H4 | 119.7° | 119.8° |
| C26 | C25 | H8 | 120.2° | 119.8° |
| C8 | O9 | C10 | 115.3° | 115.0° |
| O9 | C8 | H16 | 109.2° | 109.3° |
| O9 | C8 | H17 | 109.2° | 109.4° |
| O12 | C11 | C10 | 109.0° | 111.1° |
| O12 | C11 | H6 | 109.6° | 109.3° |
| O12 | C11 | H7 | 109.6° | 109.2° |
| O9 | C10 | C11 | 110.7° | 112.4° |
| O9 | C10 | H1 | 109.1° | 109.1° |
| O9 | C10 | H2 | 109.1° | 108.8° |
| C11 | C10 | H1 | 109.1° | 108.9° |
| C11 | C10 | H2 | 109.2° | 108.9° |
| C10 | C11 | H6 | 109.6° | 109.4° |
| C10 | C11 | H7 | 109.6° | 109.0° |
| H1 | C10 | H2 | 109.5° | 108.7° |
| H6 | C11 | H7 | 109.5° | 108.9° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H14 | C7 | H15 | 109.5° | 109.2° |
| H16 | C8 | H17 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C4 | C14 | 176.2° | 179.9° |
| N16 | C15 | C4 | C3 | 176.4° | 179.3° |
| C15 | N16 | C17 | C18 | 0.3° | 0.3° |
| N16 | C15 | C14 | C13 | 179.1° | 179.1° |
| N16 | C15 | C14 | C21 | 0.4° | 1.1° |
| C15 | N16 | C17 | H3 | 179.7° | 179.0° |
| N16 | C15 | C4 | H13 | 3.6° | 0.8° |
| C17 | N16 | C15 | C4 | 175.4° | 175.5° |
| C17 | N16 | C15 | C14 | 0.7° | 4.4° |
| N16 | C17 | C18 | H3 | 180.0° | 179.2° |
| N16 | C17 | C18 | C21 | 0.3° | 7.2° |
| N16 | C17 | C18 | C19 | 179.3° | 170.6° |
| C15 | C4 | C3 | H13 | 180.0° | 179.9° |
| C15 | C4 | C3 | O2 | 176.8° | 179.3° |
| C15 | C4 | C3 | C5 | 1.8° | 0.9° |
| C4 | C15 | C14 | C13 | 3.1° | 1.0° |
| C4 | C15 | C14 | C21 | 175.6° | 178.8° |
| C3 | C4 | C15 | C14 | 0.2° | 0.6° |
| C4 | C3 | O2 | C5 | 178.7° | 179.8° |
| C4 | C3 | O2 | C1 | 11.4° | 0.2° |
| C4 | C3 | C5 | C13 | 0.8° | 0.3° |
| C4 | C3 | C5 | O6 | 179.7° | 179.1° |
| C15 | C14 | C13 | C21 | 178.6° | 179.8° |
| C15 | C14 | C21 | C18 | 0.2° | 5.9° |
| C15 | C14 | C13 | C5 | 4.2° | 2.2° |
| C15 | C14 | C21 | N22 | 174.6° | 177.6° |
| C14 | C15 | C4 | H13 | 179.8° | 179.3° |
| C15 | C14 | C13 | H18 | 175.8° | 177.2° |
| C17 | C18 | C21 | C14 | 0.5° | 9.8° |
| C17 | C18 | C21 | C19 | 179.5° | 177.8° |
| C17 | C18 | C21 | N22 | 173.9° | 174.1° |
| C17 | C18 | C19 | N20 | 177.3° | 78.4° |
| O2 | C3 | C5 | C13 | 178.0° | 179.5° |
| O2 | C3 | C5 | O6 | 1.6° | 1.1° |
| C3 | O2 | C1 | H10 | 180.0° | 60.0° |
| C3 | O2 | C1 | H11 | 60.0° | 60.0° |
| C3 | O2 | C1 | H12 | 60.0° | 180.0° |
| O2 | C3 | C4 | H13 | 3.2° | 0.8° |
| C3 | C5 | C13 | C14 | 2.3° | 1.8° |
| C5 | C3 | O2 | C1 | 167.3° | 180.0° |
| C3 | C5 | C13 | O6 | 179.5° | 179.4° |
| C3 | C5 | O6 | C7 | 142.2° | 135.2° |
| C5 | C3 | C4 | H13 | 178.2° | 179.0° |
| C3 | C5 | C13 | H18 | 177.7° | 177.5° |
| C13 | C14 | C21 | C18 | 178.5° | 173.8° |
| C14 | C13 | C5 | H18 | 180.0° | 179.3° |
| C14 | C13 | C5 | O6 | 177.3° | 177.6° |
| C13 | C14 | C21 | N22 | 6.8° | 2.6° |
| C14 | C21 | C18 | N22 | 174.4° | 176.0° |
| C14 | C21 | C18 | C19 | 179.0° | 168.0° |
| C21 | C14 | C13 | C5 | 174.5° | 177.6° |
| C14 | C21 | N22 | C23 | 139.7° | 144.6° |
| C21 | C14 | C13 | H18 | 5.5° | 3.1° |
| C14 | C21 | N22 | H19 | 40.3° | 37.0° |
| O2 | C1 | H10 | H11 | 120.0° | 120.0° |
| O2 | C1 | H10 | H12 | 120.0° | 120.0° |
| O2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C21 | C18 | C19 | N20 | 2.3° | 103.8° |
| C18 | C21 | N22 | C23 | 46.0° | 39.3° |
| C21 | C18 | C17 | H3 | 179.7° | 173.5° |
| C18 | C21 | N22 | H19 | 134.0° | 139.0° |
| C19 | C18 | C21 | N22 | 6.6° | 8.1° |
| C19 | C18 | C17 | H3 | 0.7° | 8.6° |
| C13 | C5 | O6 | C7 | 37.3° | 44.1° |
| C5 | O6 | C7 | C8 | 55.8° | 104.4° |
| C5 | O6 | C7 | H14 | 64.5° | 15.8° |
| C5 | O6 | C7 | H15 | 176.1° | 135.3° |
| O6 | C5 | C13 | H18 | 2.7° | 3.1° |
| C21 | N22 | C23 | H19 | 180.0° | 178.3° |
| C21 | N22 | C23 | C28 | 102.9° | 8.8° |
| C21 | N22 | C23 | C24 | 85.3° | 170.0° |
| N22 | C23 | C28 | C24 | 171.8° | 178.8° |
| N22 | C23 | C28 | C27 | 171.5° | 176.0° |
| N22 | C23 | C24 | O12 | 12.0° | 3.7° |
| N22 | C23 | C24 | C25 | 171.6° | 175.8° |
| N22 | C23 | C28 | H5 | 8.4° | 5.4° |
| O6 | C7 | C8 | H14 | 120.3° | 120.2° |
| O6 | C7 | C8 | H15 | 120.3° | 120.3° |
| O6 | C7 | C8 | O9 | 137.5° | 123.1° |
| O6 | C7 | H14 | H15 | 119.1° | 119.5° |
| O6 | C7 | C8 | H16 | 102.3° | 116.9° |
| O6 | C7 | C8 | H17 | 17.4° | 2.9° |
| C23 | C28 | C27 | H5 | 180.0° | 178.6° |
| C23 | C28 | C27 | C26 | 0.1° | 0.8° |
| C28 | C23 | C24 | O12 | 176.1° | 177.5° |
| C28 | C23 | C24 | C25 | 0.3° | 3.1° |
| C23 | C28 | C27 | H9 | 179.9° | 179.0° |
| C28 | C23 | N22 | H19 | 77.1° | 172.9° |
| C27 | C28 | C23 | C24 | 0.3° | 2.8° |
| C28 | C27 | C26 | H9 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.1° | 0.8° |
| C28 | C27 | C26 | H4 | 179.9° | 179.2° |
| C23 | C24 | O12 | C25 | 176.3° | 179.4° |
| C23 | C24 | C25 | C26 | 0.2° | 1.5° |
| C23 | C24 | O12 | C11 | 142.3° | 131.6° |
| C24 | C23 | C28 | H5 | 179.7° | 175.8° |
| C23 | C24 | C25 | H8 | 179.8° | 178.4° |
| C24 | C23 | N22 | H19 | 94.7° | 8.4° |
| C7 | C8 | O9 | H16 | 120.2° | 120.1° |
| C7 | C8 | O9 | H17 | 120.2° | 120.1° |
| C7 | C8 | O9 | C10 | 139.4° | 161.6° |
| C8 | C7 | H14 | H15 | 119.1° | 119.7° |
| C7 | C8 | H16 | H17 | 119.5° | 119.7° |
| C27 | C26 | C25 | C24 | 0.0° | 0.5° |
| C27 | C26 | C25 | H4 | 180.0° | 179.9° |
| C26 | C27 | C28 | H5 | 179.9° | 177.8° |
| C27 | C26 | C25 | H8 | 180.0° | 179.7° |
| O12 | C24 | C25 | C26 | 175.9° | 179.1° |
| C24 | O12 | C11 | C10 | 172.3° | 105.5° |
| C24 | O12 | C11 | H6 | 67.8° | 133.8° |
| C24 | O12 | C11 | H7 | 52.3° | 14.7° |
| O12 | C24 | C25 | H8 | 4.1° | 1.0° |
| C24 | C25 | C26 | H8 | 180.0° | 179.8° |
| C25 | C24 | O12 | C11 | 41.5° | 49.0° |
| C24 | C25 | C26 | H4 | 179.9° | 179.6° |
| C25 | C26 | C27 | H9 | 179.9° | 179.4° |
| C8 | O9 | C10 | C11 | 142.1° | 174.5° |
| C8 | O9 | C10 | H1 | 97.7° | 53.6° |
| C8 | O9 | C10 | H2 | 21.9° | 64.9° |
| O9 | C8 | C7 | H14 | 17.2° | 2.9° |
| O9 | C8 | C7 | H15 | 102.2° | 116.7° |
| O9 | C8 | H16 | H17 | 119.5° | 119.8° |
| O12 | C11 | C10 | O9 | 106.5° | 51.4° |
| O12 | C11 | C10 | H6 | 119.9° | 120.7° |
| O12 | C11 | C10 | H7 | 119.9° | 120.4° |
| O12 | C11 | C10 | H1 | 133.3° | 69.6° |
| O12 | C11 | C10 | H2 | 13.7° | 172.0° |
| O12 | C11 | H6 | H7 | 120.2° | 119.2° |
| O9 | C10 | C11 | H1 | 120.2° | 121.0° |
| O9 | C10 | C11 | H2 | 120.2° | 120.6° |
| O9 | C10 | H1 | H2 | 119.4° | 118.5° |
| O9 | C10 | C11 | H6 | 133.6° | 69.3° |
| O9 | C10 | C11 | H7 | 13.4° | 171.7° |
| C10 | O9 | C8 | H16 | 100.4° | 78.3° |
| C10 | O9 | C8 | H17 | 19.3° | 41.5° |
| C11 | C10 | H1 | H2 | 119.5° | 118.5° |
| C10 | C11 | H6 | H7 | 120.2° | 119.0° |
| H1 | C10 | C11 | H6 | 13.4° | 169.7° |
| H1 | C10 | C11 | H7 | 106.7° | 50.8° |
| H2 | C10 | C11 | H6 | 106.3° | 51.3° |
| H2 | C10 | C11 | H7 | 133.6° | 67.6° |
| H4 | C26 | C25 | H8 | 0.0° | 0.3° |
| H4 | C26 | C27 | H9 | 0.1° | 0.5° |
| H5 | C28 | C27 | H9 | 0.1° | 2.4° |
| H10 | C1 | H11 | H12 | 119.9° | 120.0° |
| H14 | C7 | C8 | H16 | 137.4° | 122.9° |
| H14 | C7 | C8 | H17 | 102.9° | 117.3° |
| H15 | C7 | C8 | H16 | 17.9° | 3.4° |
| H15 | C7 | C8 | H17 | 137.7° | 123.1° |
