A1JG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.39Å | |
| O2 | C6 | sing | 1.36Å | 1.39Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.42Å | |
| C10 | O3 | doub | 1.22Å | 1.24Å | |
| C10 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | O4 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.48Å | 1.45Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O1 | 123.7° | 120.0° |
| N1 | C1 | C2 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| O1 | C1 | C2 | 116.1° | 120.0° |
| C1 | C2 | C3 | 116.4° | 120.0° |
| C1 | C2 | C15 | 124.4° | 120.1° |
| C2 | C3 | C4 | 121.3° | 119.9° |
| C3 | C2 | C15 | 118.9° | 119.9° |
| C2 | C3 | H3 | 119.3° | 120.1° |
| C3 | C4 | C5 | 118.5° | 120.1° |
| C3 | C4 | H4 | 120.8° | 119.9° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C4 | C5 | O2 | 119.8° | 119.9° |
| C4 | C5 | C14 | 121.1° | 120.2° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C5 | O2 | C6 | 127.5° | 118.0° |
| O2 | C5 | C14 | 119.0° | 119.9° |
| O2 | C6 | C7 | 112.6° | 119.8° |
| O2 | C6 | C13 | 125.5° | 119.8° |
| C6 | C7 | C8 | 119.2° | 120.5° |
| C7 | C6 | C13 | 121.9° | 120.4° |
| C6 | C7 | H5 | 120.4° | 119.8° |
| C7 | C8 | C9 | 120.9° | 119.7° |
| C8 | C7 | H5 | 120.4° | 119.8° |
| C7 | C8 | H6 | 119.6° | 120.2° |
| C8 | C9 | C10 | 119.5° | 121.6° |
| C8 | C9 | C12 | 120.3° | 119.9° |
| C9 | C8 | H6 | 119.6° | 120.1° |
| C9 | C10 | O3 | 122.2° | 120.2° |
| C9 | C10 | N2 | 118.8° | 119.5° |
| C10 | C9 | C12 | 120.3° | 118.5° |
| O3 | C10 | N2 | 119.0° | 120.3° |
| C10 | N2 | N3 | 121.6° | 122.0° |
| C10 | N2 | H7 | 119.2° | 119.0° |
| N2 | N3 | C11 | 120.5° | 121.9° |
| N3 | N2 | H7 | 119.2° | 119.0° |
| N2 | N3 | H8 | 119.8° | 119.0° |
| N3 | C11 | O4 | 117.9° | 120.3° |
| N3 | C11 | C12 | 118.6° | 119.5° |
| C11 | N3 | H8 | 119.8° | 119.1° |
| O4 | C11 | C12 | 123.5° | 120.3° |
| C11 | C12 | C13 | 121.8° | 121.5° |
| C11 | C12 | C9 | 120.2° | 118.6° |
| C12 | C13 | C6 | 119.7° | 119.6° |
| C13 | C12 | C9 | 118.1° | 119.9° |
| C12 | C13 | H9 | 120.2° | 120.2° |
| C5 | C14 | C15 | 120.1° | 120.1° |
| C5 | C14 | H10 | 120.0° | 120.0° |
| C14 | C15 | C2 | 120.0° | 119.9° |
| C15 | C14 | H10 | 120.0° | 119.9° |
| C14 | C15 | H11 | 120.0° | 120.0° |
| C2 | C15 | H11 | 120.0° | 120.1° |
| C6 | C13 | H9 | 120.2° | 120.2° |
| H2 | N1 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O1 | C2 | 174.8° | 180.0° |
| N1 | C1 | C2 | C3 | 119.3° | 180.0° |
| N1 | C1 | C2 | C15 | 67.4° | 0.0° |
| C1 | N1 | H2 | H1 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 55.7° | 0.0° |
| O1 | C1 | C2 | C15 | 117.7° | 180.0° |
| O1 | C1 | N1 | H2 | 0.0° | 0.1° |
| O1 | C1 | N1 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C15 | 173.8° | 179.9° |
| C1 | C2 | C3 | C4 | 177.3° | 180.0° |
| C1 | C2 | C15 | C14 | 177.2° | 179.7° |
| C2 | C1 | N1 | H2 | 174.6° | 180.0° |
| C2 | C1 | N1 | H1 | 5.4° | 0.0° |
| C1 | C2 | C3 | H3 | 2.7° | 0.1° |
| C1 | C2 | C15 | H11 | 2.8° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C3 | C2 | C15 | C14 | 3.9° | 0.2° |
| C2 | C3 | C4 | H4 | 178.1° | 179.7° |
| C3 | C2 | C15 | H11 | 176.1° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | O2 | 177.9° | 179.8° |
| C3 | C4 | C5 | C14 | 0.7° | 0.3° |
| C4 | C3 | C2 | C15 | 3.6° | 0.0° |
| C4 | C5 | O2 | C14 | 177.3° | 180.0° |
| C4 | C5 | O2 | C6 | 51.7° | 0.7° |
| C4 | C5 | C14 | C15 | 1.1° | 0.6° |
| C4 | C5 | C14 | H10 | 178.9° | 180.0° |
| C5 | C4 | C3 | H3 | 178.1° | 179.9° |
| C5 | O2 | C6 | C7 | 144.4° | 90.1° |
| O2 | C5 | C14 | C15 | 178.4° | 179.5° |
| C5 | O2 | C6 | C13 | 38.1° | 89.6° |
| O2 | C5 | C4 | H4 | 2.1° | 0.0° |
| O2 | C5 | C14 | H10 | 1.7° | 0.0° |
| O2 | C6 | C7 | C13 | 177.7° | 179.7° |
| O2 | C6 | C7 | C8 | 177.8° | 179.7° |
| O2 | C6 | C13 | C12 | 177.9° | 179.8° |
| C6 | O2 | C5 | C14 | 131.0° | 179.3° |
| O2 | C6 | C7 | H5 | 2.2° | 0.3° |
| O2 | C6 | C13 | H9 | 2.2° | 0.3° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C13 | C12 | 0.5° | 0.0° |
| C6 | C7 | C8 | H6 | 179.8° | 179.9° |
| C7 | C6 | C13 | H9 | 179.5° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 178.8° | 180.0° |
| C8 | C7 | C6 | C13 | 0.2° | 0.0° |
| C7 | C8 | C9 | C12 | 0.2° | 0.0° |
| C8 | C9 | C10 | C12 | 179.1° | 180.0° |
| C8 | C9 | C10 | O3 | 1.3° | 0.0° |
| C8 | C9 | C10 | N2 | 179.0° | 180.0° |
| C8 | C9 | C12 | C11 | 179.5° | 180.0° |
| C8 | C9 | C12 | C13 | 0.1° | 0.0° |
| C9 | C8 | C7 | H5 | 179.8° | 180.0° |
| C9 | C10 | O3 | N2 | 179.8° | 180.0° |
| C9 | C10 | N2 | N3 | 0.1° | 0.0° |
| C10 | C9 | C12 | C11 | 0.4° | 0.0° |
| C10 | C9 | C12 | C13 | 179.2° | 180.0° |
| C10 | C9 | C8 | H6 | 1.1° | 0.1° |
| C9 | C10 | N2 | H7 | 179.9° | 180.0° |
| O3 | C10 | N2 | N3 | 179.7° | 180.0° |
| O3 | C10 | C9 | C12 | 179.7° | 180.0° |
| O3 | C10 | N2 | H7 | 0.3° | 0.0° |
| C10 | N2 | N3 | H7 | 180.0° | 180.0° |
| C10 | N2 | N3 | C11 | 0.5° | 0.0° |
| N2 | C10 | C9 | C12 | 0.1° | 0.0° |
| C10 | N2 | N3 | H8 | 179.5° | 180.0° |
| N2 | N3 | C11 | H8 | 180.0° | 180.0° |
| N2 | N3 | C11 | O4 | 177.9° | 180.0° |
| N2 | N3 | C11 | C12 | 1.1° | 0.0° |
| N3 | C11 | O4 | C12 | 179.0° | 179.9° |
| N3 | C11 | C12 | C13 | 178.6° | 180.0° |
| N3 | C11 | C12 | C9 | 1.0° | 0.1° |
| C11 | N3 | N2 | H7 | 179.4° | 180.0° |
| O4 | C11 | C12 | C13 | 2.5° | 0.0° |
| O4 | C11 | C12 | C9 | 177.9° | 180.0° |
| O4 | C11 | N3 | H8 | 2.1° | 0.0° |
| C11 | C12 | C13 | C9 | 179.6° | 180.0° |
| C11 | C12 | C13 | C6 | 179.1° | 180.0° |
| C11 | C12 | C13 | H9 | 0.8° | 0.0° |
| C12 | C11 | N3 | H8 | 178.9° | 179.9° |
| C12 | C13 | C6 | H9 | 180.0° | 179.9° |
| C5 | C14 | C15 | H10 | 180.0° | 179.5° |
| C5 | C14 | C15 | C2 | 2.8° | 0.5° |
| C14 | C5 | C4 | H4 | 179.3° | 180.0° |
| C5 | C14 | C15 | H11 | 177.2° | 180.0° |
| C14 | C15 | C2 | H11 | 180.0° | 179.4° |
| C2 | C15 | C14 | H10 | 177.3° | 180.0° |
| C15 | C2 | C3 | H3 | 176.4° | 180.0° |
| C6 | C13 | C12 | C9 | 0.5° | 0.0° |
| C13 | C6 | C7 | H5 | 179.8° | 180.0° |
| C12 | C9 | C8 | H6 | 179.8° | 180.0° |
| C9 | C12 | C13 | H9 | 179.5° | 180.0° |
| H4 | C4 | C3 | H3 | 1.9° | 0.2° |
| H10 | C14 | C15 | H11 | 2.7° | 0.6° |
| H5 | C7 | C8 | H6 | 0.2° | 0.1° |
| H7 | N2 | N3 | H8 | 0.6° | 0.0° |
