A1BJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | O2 | sing | 1.46Å | 1.43Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| N1 | C1 | sing | 1.34Å | 1.38Å | |
| O2 | C1 | sing | 1.34Å | 1.36Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C5 | N2 | sing | 1.46Å | 1.48Å | |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| N2 | C6 | sing | 1.38Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N5 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C8 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | N1 | 104.1° | 103.8° |
| C3 | C2 | O2 | 104.5° | 104.0° |
| C2 | C3 | H3 | 110.8° | 110.6° |
| C2 | C3 | H4 | 110.8° | 110.6° |
| C3 | C2 | H2 | 110.7° | 110.5° |
| C3 | C2 | H1 | 110.7° | 110.5° |
| C3 | N1 | C4 | 126.8° | 125.6° |
| C3 | N1 | C1 | 108.7° | 108.9° |
| N1 | C3 | H3 | 110.8° | 110.6° |
| N1 | C3 | H4 | 110.8° | 110.5° |
| C2 | O2 | C1 | 109.9° | 109.5° |
| O2 | C2 | H2 | 110.7° | 110.5° |
| O2 | C2 | H1 | 110.7° | 110.5° |
| C4 | N1 | C1 | 124.4° | 125.5° |
| N1 | C4 | C5 | 111.7° | 109.5° |
| N1 | C4 | H6 | 108.9° | 109.4° |
| N1 | C4 | H5 | 108.9° | 109.5° |
| N1 | C1 | O2 | 111.4° | 113.8° |
| N1 | C1 | O1 | 126.7° | 123.1° |
| O2 | C1 | O1 | 121.8° | 123.0° |
| C4 | C5 | N2 | 113.0° | 109.5° |
| C5 | C4 | H6 | 108.9° | 109.5° |
| C5 | C4 | H5 | 108.9° | 109.5° |
| C4 | C5 | H7 | 108.6° | 109.4° |
| C4 | C5 | H8 | 108.6° | 109.5° |
| C5 | N2 | C6 | 125.0° | 120.0° |
| C5 | N2 | H9 | 105.5° | 120.0° |
| N2 | C5 | H7 | 108.6° | 109.5° |
| N2 | C5 | H8 | 108.6° | 109.5° |
| N2 | C6 | N3 | 120.1° | 120.7° |
| N2 | C6 | C9 | 119.9° | 120.8° |
| C6 | N2 | H9 | 105.4° | 119.9° |
| C12 | C11 | C10 | 120.4° | 119.8° |
| C11 | C12 | C13 | 119.4° | 120.2° |
| C11 | C12 | H12 | 120.3° | 119.9° |
| C12 | C11 | H11 | 119.8° | 120.1° |
| C11 | C10 | C9 | 136.6° | 133.7° |
| C11 | C10 | C15 | 117.4° | 120.1° |
| C10 | C11 | H11 | 119.8° | 120.1° |
| C12 | C13 | F1 | 117.7° | 119.8° |
| C12 | C13 | C14 | 124.1° | 120.5° |
| C13 | C12 | H12 | 120.3° | 119.8° |
| N3 | C6 | C9 | 120.0° | 118.4° |
| C6 | N3 | C7 | 119.2° | 120.9° |
| C6 | C9 | C10 | 139.2° | 134.6° |
| C6 | C9 | C8 | 114.9° | 118.8° |
| C9 | C10 | C15 | 106.0° | 106.2° |
| C10 | C9 | C8 | 105.8° | 106.6° |
| C10 | C15 | C14 | 124.1° | 119.3° |
| C10 | C15 | N5 | 108.3° | 108.3° |
| N3 | C7 | N4 | 127.7° | 122.6° |
| N3 | C7 | H10 | 116.2° | 118.7° |
| C9 | C8 | N5 | 108.9° | 108.4° |
| C9 | C8 | N4 | 126.7° | 118.4° |
| F1 | C13 | C14 | 118.2° | 119.7° |
| C13 | C14 | C15 | 114.5° | 120.0° |
| C13 | C14 | H13 | 122.7° | 120.0° |
| C14 | C15 | N5 | 127.5° | 132.4° |
| C15 | C14 | H13 | 122.7° | 120.0° |
| C15 | N5 | C8 | 111.0° | 110.5° |
| C15 | N5 | H14 | 124.5° | 124.8° |
| C7 | N4 | C8 | 111.6° | 120.8° |
| N4 | C7 | H10 | 116.1° | 118.7° |
| N5 | C8 | N4 | 124.5° | 133.2° |
| C8 | N5 | H14 | 124.5° | 124.8° |
| H3 | C3 | H4 | 109.5° | 110.6° |
| H2 | C2 | H1 | 109.5° | 110.6° |
| H6 | C4 | H5 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | N1 | H3 | 119.2° | 118.6° |
| C2 | C3 | N1 | H4 | 119.1° | 118.6° |
| C3 | C2 | O2 | H2 | 119.2° | 118.6° |
| C3 | C2 | O2 | H1 | 119.2° | 118.6° |
| C2 | C3 | N1 | C4 | 175.0° | 180.0° |
| C2 | C3 | N1 | C1 | 9.3° | 0.0° |
| C3 | C2 | O2 | C1 | 10.5° | 0.0° |
| C2 | C3 | H3 | H4 | 122.5° | 122.8° |
| C3 | C2 | H2 | H1 | 122.3° | 122.7° |
| N1 | C3 | C2 | O2 | 11.8° | 0.0° |
| C3 | N1 | C4 | C1 | 175.1° | 180.0° |
| C3 | N1 | C1 | O2 | 3.1° | 0.0° |
| C3 | N1 | C4 | C5 | 50.7° | 90.0° |
| C3 | N1 | C1 | O1 | 174.0° | 179.9° |
| N1 | C3 | H3 | H4 | 122.5° | 122.8° |
| N1 | C3 | C2 | H2 | 107.4° | 118.6° |
| N1 | C3 | C2 | H1 | 131.0° | 118.6° |
| C3 | N1 | C4 | H6 | 171.1° | 30.0° |
| C3 | N1 | C4 | H5 | 69.6° | 150.0° |
| C2 | O2 | C1 | N1 | 5.1° | 0.0° |
| C2 | O2 | C1 | O1 | 177.6° | 180.0° |
| O2 | C2 | C3 | H3 | 107.3° | 118.6° |
| O2 | C2 | C3 | H4 | 131.0° | 118.5° |
| O2 | C2 | H2 | H1 | 122.3° | 122.7° |
| C4 | N1 | C1 | O2 | 179.0° | 180.0° |
| N1 | C4 | C5 | H6 | 120.4° | 120.0° |
| N1 | C4 | C5 | H5 | 120.3° | 120.0° |
| N1 | C4 | C5 | N2 | 52.8° | 180.0° |
| C4 | N1 | C1 | O1 | 1.9° | 0.0° |
| C4 | N1 | C3 | H3 | 65.9° | 61.4° |
| C4 | N1 | C3 | H4 | 55.9° | 61.5° |
| N1 | C4 | H6 | H5 | 119.0° | 119.9° |
| N1 | C4 | C5 | H7 | 173.3° | 60.0° |
| N1 | C4 | C5 | H8 | 67.7° | 59.9° |
| N1 | C1 | O2 | O1 | 177.3° | 179.9° |
| C1 | N1 | C4 | C5 | 134.2° | 90.0° |
| C1 | N1 | C3 | H3 | 109.9° | 118.6° |
| C1 | N1 | C3 | H4 | 128.4° | 118.6° |
| C1 | N1 | C4 | H6 | 13.8° | 150.0° |
| C1 | N1 | C4 | H5 | 105.5° | 30.0° |
| C1 | O2 | C2 | H2 | 108.7° | 118.6° |
| C1 | O2 | C2 | H1 | 129.7° | 118.7° |
| C4 | C5 | N2 | H7 | 120.5° | 120.0° |
| C4 | C5 | N2 | H8 | 120.5° | 120.0° |
| C4 | C5 | N2 | C6 | 71.5° | 180.0° |
| C4 | C5 | N2 | H9 | 166.4° | 0.3° |
| C5 | C4 | H6 | H5 | 119.0° | 120.0° |
| C4 | C5 | H7 | H8 | 118.4° | 120.0° |
| C5 | N2 | C6 | H9 | 122.1° | 179.7° |
| C5 | N2 | C6 | N3 | 2.8° | 0.3° |
| C5 | N2 | C6 | C9 | 176.6° | 179.4° |
| N2 | C5 | C4 | H6 | 67.6° | 60.0° |
| N2 | C5 | C4 | H5 | 173.1° | 60.0° |
| N2 | C5 | H7 | H8 | 118.4° | 120.0° |
| N2 | C6 | N3 | C9 | 179.4° | 179.7° |
| N2 | C6 | C9 | C10 | 0.5° | 0.0° |
| N2 | C6 | N3 | C7 | 179.6° | 180.0° |
| N2 | C6 | C9 | C8 | 179.8° | 180.0° |
| C6 | N2 | C5 | H7 | 49.1° | 60.1° |
| C6 | N2 | C5 | H8 | 168.1° | 60.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 179.1° | 179.9° |
| C12 | C11 | C10 | C15 | 0.2° | 0.0° |
| C11 | C12 | C13 | F1 | 177.6° | 180.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.1° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C11 | C10 | C9 | C6 | 1.9° | 0.1° |
| C11 | C10 | C9 | C15 | 179.0° | 179.9° |
| C11 | C10 | C9 | C8 | 178.7° | 180.0° |
| C11 | C10 | C15 | C14 | 2.0° | 0.1° |
| C11 | C10 | C15 | N5 | 179.5° | 180.0° |
| C10 | C11 | C12 | H12 | 178.0° | 179.9° |
| C12 | C13 | F1 | C14 | 179.8° | 179.9° |
| C12 | C13 | C14 | C15 | 0.9° | 0.1° |
| C12 | C13 | C14 | H13 | 179.1° | 180.0° |
| C13 | C12 | C11 | H11 | 178.0° | 179.9° |
| N3 | C6 | C9 | C10 | 179.9° | 179.7° |
| N3 | C6 | C9 | C8 | 0.8° | 0.3° |
| C6 | N3 | C7 | N4 | 0.5° | 0.0° |
| N3 | C6 | N2 | H9 | 124.9° | 180.0° |
| C6 | N3 | C7 | H10 | 179.5° | 179.7° |
| C6 | C9 | C10 | C8 | 179.3° | 180.0° |
| C6 | C9 | C10 | C15 | 179.1° | 180.0° |
| C9 | C6 | N3 | C7 | 1.1° | 0.3° |
| C6 | C9 | C8 | N5 | 178.8° | 180.0° |
| C6 | C9 | C8 | N4 | 0.0° | 0.0° |
| C9 | C6 | N2 | H9 | 54.5° | 0.3° |
| C9 | C10 | C15 | C14 | 178.8° | 180.0° |
| C9 | C10 | C15 | N5 | 0.3° | 0.1° |
| C10 | C9 | C8 | N5 | 0.7° | 0.0° |
| C10 | C9 | C8 | N4 | 179.5° | 180.0° |
| C9 | C10 | C11 | H11 | 0.9° | 0.0° |
| C15 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C15 | C14 | C13 | 1.4° | 0.1° |
| C10 | C15 | C14 | N5 | 178.2° | 179.9° |
| C10 | C15 | N5 | C8 | 0.7° | 0.1° |
| C10 | C15 | C14 | H13 | 178.6° | 180.0° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | N5 | H14 | 179.2° | 180.0° |
| N3 | C7 | N4 | H10 | 180.0° | 179.7° |
| N3 | C7 | N4 | C8 | 0.3° | 0.3° |
| C9 | C8 | N5 | C15 | 0.9° | 0.1° |
| C9 | C8 | N4 | C7 | 0.5° | 0.3° |
| C9 | C8 | N5 | N4 | 178.9° | 180.0° |
| C9 | C8 | N5 | H14 | 179.1° | 179.9° |
| F1 | C13 | C14 | C15 | 179.3° | 179.9° |
| F1 | C13 | C12 | H12 | 2.4° | 0.1° |
| F1 | C13 | C14 | H13 | 0.7° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | N5 | 179.6° | 180.0° |
| C14 | C13 | C12 | H12 | 177.4° | 180.0° |
| C14 | C15 | N5 | C8 | 179.2° | 180.0° |
| C14 | C15 | N5 | H14 | 0.8° | 0.1° |
| C15 | N5 | C8 | H14 | 180.0° | 179.9° |
| C15 | N5 | C8 | N4 | 179.8° | 180.0° |
| N5 | C15 | C14 | H13 | 0.4° | 0.1° |
| C7 | N4 | C8 | N5 | 179.2° | 179.8° |
| C8 | N4 | C7 | H10 | 179.7° | 180.0° |
| N4 | C8 | N5 | H14 | 0.2° | 0.1° |
| H9 | N2 | C5 | H7 | 73.0° | 120.2° |
| H9 | N2 | C5 | H8 | 45.9° | 119.7° |
| H3 | C3 | C2 | H2 | 133.4° | 122.8° |
| H3 | C3 | C2 | H1 | 11.9° | 0.0° |
| H4 | C3 | C2 | H2 | 11.7° | 0.1° |
| H4 | C3 | C2 | H1 | 109.8° | 122.8° |
| H12 | C12 | C11 | H11 | 2.0° | 0.0° |
| H6 | C4 | C5 | H7 | 53.0° | 180.0° |
| H6 | C4 | C5 | H8 | 171.9° | 60.0° |
| H5 | C4 | C5 | H7 | 66.3° | 60.0° |
| H5 | C4 | C5 | H8 | 52.6° | 180.0° |
