A1J85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | N1 | doub | 1.30Å | 1.28Å | |
| N1 | N2 | sing | 1.40Å | 1.38Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | O2 | sing | 1.43Å | 1.46Å | |
| O2 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O3 | sing | 1.61Å | 1.52Å | |
| P1 | O4 | sing | 1.61Å | 1.51Å | |
| P1 | O5 | doub | 1.48Å | 1.50Å | |
| C14 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.5° | 119.6° |
| C1 | C2 | N3 | 119.0° | 119.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C3 | O1 | 118.8° | 120.6° |
| C2 | C3 | C4 | 119.6° | 118.9° |
| C3 | C2 | N3 | 120.5° | 120.8° |
| O1 | C3 | C4 | 121.6° | 120.5° |
| C3 | O1 | H4 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.0° | 121.0° |
| C3 | C4 | C14 | 118.6° | 118.1° |
| C4 | C5 | N1 | 120.5° | 120.0° |
| C5 | C4 | C14 | 122.4° | 120.9° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C5 | N1 | N2 | 118.1° | 120.0° |
| N1 | C5 | H5 | 119.8° | 120.0° |
| N1 | N2 | C6 | 119.4° | 120.0° |
| N1 | N2 | H6 | 107.0° | 120.0° |
| N2 | C6 | C7 | 110.4° | 109.5° |
| N2 | C6 | H7 | 109.2° | 109.5° |
| N2 | C6 | H8 | 109.2° | 109.5° |
| C6 | N2 | H6 | 106.9° | 120.0° |
| C6 | C7 | C8 | 115.6° | 109.5° |
| C7 | C6 | H7 | 109.2° | 109.5° |
| C7 | C6 | H8 | 109.2° | 109.5° |
| C6 | C7 | H10 | 107.9° | 109.5° |
| C6 | C7 | H9 | 107.9° | 109.5° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | C13 | 121.7° | 120.0° |
| C8 | C7 | H10 | 107.9° | 109.5° |
| C8 | C7 | H9 | 107.9° | 109.4° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | C13 | 118.3° | 120.0° |
| C8 | C9 | H11 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H12 | 119.9° | 120.0° |
| C10 | C9 | H11 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H12 | 119.9° | 120.0° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | H14 | 119.9° | 120.0° |
| C12 | C13 | C8 | 120.8° | 120.0° |
| C12 | C13 | H15 | 119.6° | 120.0° |
| C13 | C12 | H14 | 119.9° | 120.0° |
| C4 | C14 | C15 | 122.8° | 120.5° |
| C4 | C14 | C16 | 117.8° | 119.0° |
| C14 | C15 | O2 | 113.0° | 109.5° |
| C15 | C14 | C16 | 119.4° | 120.5° |
| C14 | C15 | H16 | 108.6° | 109.5° |
| C14 | C15 | H17 | 108.6° | 109.5° |
| C15 | O2 | P1 | 122.1° | 123.0° |
| O2 | C15 | H16 | 108.6° | 109.4° |
| O2 | C15 | H17 | 108.6° | 109.5° |
| O2 | P1 | O3 | 105.0° | 109.5° |
| O2 | P1 | O4 | 104.0° | 109.5° |
| O2 | P1 | O5 | 107.5° | 109.5° |
| O3 | P1 | O4 | 113.4° | 109.5° |
| O3 | P1 | O5 | 112.8° | 109.4° |
| P1 | O3 | H19 | 109.5° | 114.0° |
| O4 | P1 | O5 | 113.3° | 109.5° |
| P1 | O4 | H20 | 109.5° | 114.0° |
| C14 | C16 | N3 | 123.5° | 121.1° |
| C14 | C16 | H18 | 118.2° | 119.5° |
| C16 | N3 | C2 | 120.0° | 122.1° |
| N3 | C16 | H18 | 118.3° | 119.4° |
| C8 | C13 | H15 | 119.6° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.4° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 179.2° | 179.9° |
| C1 | C2 | C3 | O1 | 0.6° | 0.0° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | N3 | C16 | 179.7° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | O1 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C2 | C3 | C4 | C14 | 1.0° | 0.0° |
| C3 | C2 | N3 | C16 | 0.5° | 0.1° |
| C3 | C2 | C1 | H1 | 179.2° | 90.0° |
| C3 | C2 | C1 | H2 | 60.8° | 150.0° |
| C3 | C2 | C1 | H3 | 59.2° | 30.0° |
| C2 | C3 | O1 | H4 | 180.0° | 90.0° |
| O1 | C3 | C4 | C5 | 1.2° | 0.1° |
| O1 | C3 | C4 | C14 | 179.1° | 180.0° |
| O1 | C3 | C2 | N3 | 179.8° | 180.0° |
| C3 | C4 | C5 | C14 | 177.8° | 179.9° |
| C3 | C4 | C5 | N1 | 11.6° | 0.1° |
| C3 | C4 | C14 | C15 | 178.6° | 180.0° |
| C3 | C4 | C14 | C16 | 1.7° | 0.0° |
| C4 | C3 | C2 | N3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 168.4° | 180.0° |
| C4 | C3 | O1 | H4 | 0.1° | 90.0° |
| C4 | C5 | N1 | H5 | 180.0° | 180.0° |
| C4 | C5 | N1 | N2 | 178.1° | 180.0° |
| C5 | C4 | C14 | C15 | 3.6° | 0.1° |
| C5 | C4 | C14 | C16 | 179.5° | 179.9° |
| C5 | N1 | N2 | C6 | 179.4° | 180.0° |
| N1 | C5 | C4 | C14 | 166.1° | 180.0° |
| C5 | N1 | N2 | H6 | 58.0° | 0.0° |
| N1 | N2 | C6 | H6 | 121.4° | 180.0° |
| N1 | N2 | C6 | C7 | 56.4° | 180.0° |
| N2 | N1 | C5 | H5 | 2.0° | 0.0° |
| N1 | N2 | C6 | H7 | 176.5° | 60.0° |
| N1 | N2 | C6 | H8 | 63.8° | 60.0° |
| N2 | C6 | C7 | H7 | 120.2° | 120.0° |
| N2 | C6 | C7 | H8 | 120.1° | 120.0° |
| N2 | C6 | C7 | C8 | 178.7° | 180.0° |
| N2 | C6 | H7 | H8 | 119.6° | 120.0° |
| N2 | C6 | C7 | H10 | 57.8° | 60.0° |
| N2 | C6 | C7 | H9 | 60.3° | 60.0° |
| C6 | C7 | C8 | H10 | 120.9° | 120.0° |
| C6 | C7 | C8 | H9 | 120.9° | 120.0° |
| C6 | C7 | C8 | C9 | 174.9° | 90.0° |
| C6 | C7 | C8 | C13 | 5.4° | 89.7° |
| C7 | C6 | H7 | H8 | 119.5° | 120.0° |
| C6 | C7 | H10 | H9 | 117.2° | 120.0° |
| C7 | C6 | N2 | H6 | 65.0° | 0.0° |
| C7 | C8 | C9 | C13 | 179.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C7 | C8 | C13 | C12 | 179.3° | 180.0° |
| C8 | C7 | C6 | H7 | 61.1° | 60.0° |
| C8 | C7 | C6 | H8 | 58.6° | 60.0° |
| C8 | C7 | H10 | H9 | 117.2° | 120.0° |
| C7 | C8 | C13 | H15 | 0.7° | 0.0° |
| C7 | C8 | C9 | H11 | 0.9° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.3° |
| C9 | C8 | C7 | H10 | 54.0° | 30.0° |
| C9 | C8 | C7 | H9 | 64.2° | 150.0° |
| C8 | C9 | C10 | H12 | 179.4° | 179.8° |
| C9 | C8 | C13 | H15 | 179.6° | 179.7° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C8 | C13 | 0.6° | 0.3° |
| C9 | C10 | C11 | H13 | 179.6° | 179.7° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C10 | C9 | H11 | 179.4° | 180.0° |
| C10 | C11 | C12 | H14 | 179.8° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.6° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H12 | 179.6° | 179.9° |
| C11 | C12 | C13 | H15 | 179.8° | 179.9° |
| C12 | C13 | C8 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | H13 | 179.8° | 179.7° |
| C4 | C14 | C15 | C16 | 176.9° | 180.0° |
| C4 | C14 | C15 | O2 | 56.0° | 180.0° |
| C4 | C14 | C16 | N3 | 1.3° | 0.0° |
| C14 | C4 | C5 | H5 | 13.8° | 0.0° |
| C4 | C14 | C15 | H16 | 176.5° | 60.0° |
| C4 | C14 | C15 | H17 | 64.5° | 60.0° |
| C4 | C14 | C16 | H18 | 178.7° | 180.0° |
| C14 | C15 | O2 | H16 | 120.5° | 120.0° |
| C14 | C15 | O2 | H17 | 120.5° | 120.0° |
| C14 | C15 | O2 | P1 | 85.7° | 180.0° |
| C15 | C14 | C16 | N3 | 178.4° | 180.0° |
| C14 | C15 | H16 | H17 | 118.4° | 120.0° |
| C15 | C14 | C16 | H18 | 1.6° | 0.0° |
| C15 | O2 | P1 | O3 | 79.1° | 175.0° |
| C15 | O2 | P1 | O4 | 161.5° | 65.0° |
| C15 | O2 | P1 | O5 | 41.2° | 55.0° |
| O2 | C15 | C14 | C16 | 127.1° | 0.0° |
| O2 | C15 | H16 | H17 | 118.4° | 120.0° |
| O2 | P1 | O3 | O4 | 112.8° | 120.0° |
| O2 | P1 | O3 | O5 | 116.7° | 120.0° |
| O2 | P1 | O4 | O5 | 116.3° | 120.0° |
| P1 | O2 | C15 | H16 | 34.9° | 60.0° |
| P1 | O2 | C15 | H17 | 153.8° | 60.0° |
| O2 | P1 | O3 | H19 | 116.7° | 180.0° |
| O2 | P1 | O4 | H20 | 116.4° | 60.0° |
| O3 | P1 | O4 | O5 | 130.2° | 120.0° |
| O3 | P1 | O4 | H20 | 130.2° | 60.0° |
| O4 | P1 | O3 | H19 | 130.5° | 59.9° |
| O5 | P1 | O3 | H19 | 0.0° | 60.1° |
| O5 | P1 | O4 | H20 | 0.0° | 180.0° |
| C14 | C16 | N3 | H18 | 180.0° | 179.9° |
| C14 | C16 | N3 | C2 | 0.3° | 0.1° |
| C16 | C14 | C15 | H16 | 6.6° | 120.0° |
| C16 | C14 | C15 | H17 | 112.4° | 120.0° |
| N3 | C2 | C1 | H1 | 0.0° | 89.9° |
| N3 | C2 | C1 | H2 | 120.0° | 30.0° |
| N3 | C2 | C1 | H3 | 120.0° | 150.0° |
| C2 | N3 | C16 | H18 | 179.7° | 180.0° |
| C13 | C8 | C7 | H10 | 126.3° | 150.3° |
| C13 | C8 | C7 | H9 | 115.5° | 30.2° |
| C13 | C8 | C9 | H11 | 179.3° | 179.7° |
| C8 | C13 | C12 | H14 | 179.8° | 179.7° |
| H7 | C6 | C7 | H10 | 178.0° | 60.0° |
| H7 | C6 | C7 | H9 | 59.8° | 180.0° |
| H7 | C6 | N2 | H6 | 55.1° | 120.0° |
| H8 | C6 | C7 | H10 | 62.3° | 180.0° |
| H8 | C6 | C7 | H9 | 179.5° | 60.0° |
| H8 | C6 | N2 | H6 | 174.8° | 120.0° |
| H12 | C10 | C9 | H11 | 0.6° | 0.3° |
| H12 | C10 | C11 | H13 | 0.4° | 0.0° |
| H15 | C13 | C12 | H14 | 0.2° | 0.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H13 | C11 | C12 | H14 | 0.2° | 0.1° |
