A1JNO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C7 | sing | 1.47Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | O5 | doub | 1.21Å | 1.24Å | |
| N2 | C3 | sing | 1.46Å | 1.45Å | |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| O4 | C4 | doub | 1.21Å | 1.19Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | O3 | sing | 1.52Å | 1.55Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 117.3° | 119.8° |
| C10 | C11 | C12 | 121.5° | 120.7° |
| C11 | C10 | H1 | 121.4° | 120.1° |
| C10 | C11 | H16 | 119.3° | 119.7° |
| C10 | C9 | N3 | 130.2° | 133.5° |
| C10 | C9 | C14 | 122.3° | 119.4° |
| C9 | C10 | H1 | 121.3° | 120.1° |
| C11 | C12 | C13 | 121.3° | 120.5° |
| C11 | C12 | H2 | 119.3° | 119.7° |
| C12 | C11 | H16 | 119.3° | 119.6° |
| N3 | C9 | C14 | 107.5° | 107.2° |
| C9 | N3 | C8 | 109.0° | 109.9° |
| C9 | N3 | H15 | 125.5° | 125.1° |
| C9 | C14 | C13 | 118.8° | 119.9° |
| C9 | C14 | C7 | 106.9° | 106.0° |
| C12 | C13 | C14 | 118.8° | 119.7° |
| C13 | C12 | H2 | 119.3° | 119.7° |
| C12 | C13 | H3 | 120.6° | 120.2° |
| N3 | C8 | C7 | 110.2° | 110.0° |
| N3 | C8 | H14 | 124.9° | 125.0° |
| C8 | N3 | H15 | 125.5° | 125.0° |
| C13 | C14 | C7 | 134.4° | 134.0° |
| C14 | C13 | H3 | 120.6° | 120.1° |
| C14 | C7 | C8 | 106.4° | 107.0° |
| C14 | C7 | C6 | 126.7° | 126.5° |
| C8 | C7 | C6 | 126.9° | 126.6° |
| C7 | C8 | H14 | 124.9° | 125.0° |
| C7 | C6 | C5 | 112.7° | 109.5° |
| C7 | C6 | H12 | 108.7° | 109.5° |
| C7 | C6 | H13 | 108.7° | 109.4° |
| C6 | C5 | N2 | 116.4° | 120.0° |
| C6 | C5 | O5 | 121.4° | 120.0° |
| C5 | C6 | H12 | 108.6° | 109.5° |
| C5 | C6 | H13 | 108.6° | 109.4° |
| N2 | C5 | O5 | 122.2° | 120.0° |
| C5 | N2 | C3 | 118.4° | 120.0° |
| C5 | N2 | H11 | 120.8° | 120.0° |
| N2 | C3 | C4 | 109.4° | 109.5° |
| N2 | C3 | C2 | 109.1° | 109.5° |
| N2 | C3 | H9 | 109.4° | 109.5° |
| C3 | N2 | H11 | 120.8° | 120.0° |
| O1 | S1 | N1 | 107.5° | 106.4° |
| O1 | S1 | O2 | 120.4° | 123.2° |
| O1 | S1 | O3 | 109.0° | 106.4° |
| O4 | C4 | C3 | 118.4° | 120.0° |
| O4 | C4 | H10 | 120.8° | 120.0° |
| C4 | C3 | C2 | 112.4° | 109.5° |
| C4 | C3 | H9 | 108.3° | 109.4° |
| C3 | C4 | H10 | 120.8° | 120.0° |
| C3 | C2 | N1 | 113.2° | 109.4° |
| C3 | C2 | C1 | 108.4° | 109.5° |
| C3 | C2 | H7 | 107.2° | 109.5° |
| C2 | C3 | H9 | 108.2° | 109.5° |
| N1 | S1 | O2 | 106.1° | 106.4° |
| N1 | S1 | O3 | 106.1° | 107.2° |
| S1 | N1 | C2 | 123.8° | 120.0° |
| S1 | N1 | H8 | 105.8° | 120.0° |
| O2 | S1 | O3 | 106.9° | 106.4° |
| S1 | O3 | H17 | 109.5° | 114.0° |
| N1 | C2 | C1 | 112.1° | 109.5° |
| N1 | C2 | H7 | 108.0° | 109.5° |
| C2 | N1 | H8 | 105.8° | 120.1° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 107.6° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | N3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H2 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C9 | N3 | C14 | 180.0° | 179.9° |
| C10 | C9 | N3 | C8 | 180.0° | 179.9° |
| C10 | C9 | C14 | C13 | 0.1° | 0.1° |
| C10 | C9 | C14 | C7 | 179.9° | 180.0° |
| C10 | C9 | N3 | H15 | 0.0° | 0.1° |
| C9 | C10 | C11 | H16 | 179.8° | 179.9° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | H1 | 179.8° | 179.7° |
| C11 | C12 | C13 | H3 | 179.9° | 180.0° |
| C9 | N3 | C8 | H15 | 180.0° | 179.9° |
| N3 | C9 | C14 | C13 | 179.9° | 180.0° |
| N3 | C9 | C14 | C7 | 0.1° | 0.0° |
| C9 | N3 | C8 | C7 | 0.1° | 0.0° |
| N3 | C9 | C10 | H1 | 0.0° | 0.2° |
| C9 | N3 | C8 | H14 | 179.9° | 179.9° |
| C9 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C9 | N3 | C8 | 0.0° | 0.0° |
| C9 | C14 | C13 | C7 | 179.9° | 180.0° |
| C9 | C14 | C7 | C8 | 0.1° | 0.0° |
| C9 | C14 | C7 | C6 | 179.9° | 179.9° |
| C14 | C9 | C10 | H1 | 180.0° | 179.7° |
| C9 | C14 | C13 | H3 | 179.9° | 180.0° |
| C14 | C9 | N3 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C7 | 180.0° | 180.0° |
| C13 | C12 | C11 | H16 | 179.8° | 180.0° |
| N3 | C8 | C7 | C14 | 0.1° | 0.0° |
| N3 | C8 | C7 | H14 | 180.0° | 179.9° |
| N3 | C8 | C7 | C6 | 179.9° | 179.9° |
| C13 | C14 | C7 | C8 | 179.8° | 180.0° |
| C13 | C14 | C7 | C6 | 0.2° | 0.0° |
| C14 | C13 | C12 | H2 | 179.9° | 180.0° |
| C14 | C7 | C8 | C6 | 179.9° | 180.0° |
| C14 | C7 | C6 | C5 | 73.5° | 85.0° |
| C7 | C14 | C13 | H3 | 0.0° | 0.0° |
| C14 | C7 | C6 | H12 | 166.0° | 35.0° |
| C14 | C7 | C6 | H13 | 46.9° | 155.1° |
| C14 | C7 | C8 | H14 | 179.8° | 179.9° |
| C8 | C7 | C6 | C5 | 106.5° | 94.9° |
| C8 | C7 | C6 | H12 | 14.0° | 145.0° |
| C8 | C7 | C6 | H13 | 133.0° | 25.0° |
| C7 | C8 | N3 | H15 | 179.9° | 179.9° |
| C7 | C6 | C5 | H12 | 120.5° | 120.0° |
| C7 | C6 | C5 | H13 | 120.5° | 119.9° |
| C7 | C6 | C5 | N2 | 114.1° | 180.0° |
| C7 | C6 | C5 | O5 | 67.0° | 0.1° |
| C7 | C6 | H12 | H13 | 118.5° | 120.0° |
| C6 | C7 | C8 | H14 | 0.1° | 0.0° |
| C6 | C5 | N2 | O5 | 178.9° | 179.9° |
| C6 | C5 | N2 | C3 | 167.1° | 180.0° |
| C6 | C5 | N2 | H11 | 12.9° | 0.1° |
| C5 | C6 | H12 | H13 | 118.5° | 120.0° |
| C5 | N2 | C3 | H11 | 180.0° | 179.9° |
| C5 | N2 | C3 | C4 | 169.7° | 85.0° |
| C5 | N2 | C3 | C2 | 46.3° | 154.9° |
| C5 | N2 | C3 | H9 | 71.8° | 34.9° |
| N2 | C5 | C6 | H12 | 125.4° | 60.0° |
| N2 | C5 | C6 | H13 | 6.4° | 60.1° |
| O5 | C5 | N2 | C3 | 11.8° | 0.1° |
| O5 | C5 | N2 | H11 | 168.2° | 180.0° |
| O5 | C5 | C6 | H12 | 53.5° | 119.9° |
| O5 | C5 | C6 | H13 | 172.5° | 120.0° |
| N2 | C3 | C4 | O4 | 42.8° | 0.1° |
| N2 | C3 | C4 | C2 | 121.3° | 120.0° |
| N2 | C3 | C4 | H9 | 119.2° | 120.0° |
| N2 | C3 | C2 | H9 | 118.9° | 120.0° |
| N2 | C3 | C2 | N1 | 56.3° | 180.0° |
| N2 | C3 | C2 | C1 | 178.6° | 60.0° |
| N2 | C3 | C2 | H7 | 62.7° | 60.0° |
| N2 | C3 | C4 | H10 | 137.2° | 180.0° |
| O1 | S1 | N1 | O2 | 130.1° | 133.0° |
| O1 | S1 | N1 | O3 | 116.5° | 113.5° |
| O1 | S1 | O2 | O3 | 124.9° | 122.9° |
| O1 | S1 | N1 | C2 | 67.5° | 178.5° |
| O1 | S1 | N1 | H8 | 170.5° | 1.5° |
| O1 | S1 | O3 | H17 | 131.6° | 66.4° |
| O4 | C4 | C3 | H10 | 180.0° | 179.9° |
| O4 | C4 | C3 | C2 | 78.5° | 119.9° |
| O4 | C4 | C3 | H9 | 162.0° | 120.0° |
| C4 | C3 | C2 | H9 | 119.6° | 120.0° |
| C4 | C3 | C2 | N1 | 65.2° | 60.0° |
| C4 | C3 | C2 | C1 | 59.9° | 180.0° |
| C4 | C3 | C2 | H7 | 175.8° | 60.0° |
| C4 | C3 | N2 | H11 | 10.3° | 95.0° |
| C3 | C2 | N1 | S1 | 134.1° | 145.0° |
| C3 | C2 | N1 | C1 | 123.0° | 120.0° |
| C3 | C2 | N1 | H7 | 118.6° | 120.0° |
| C3 | C2 | C1 | H7 | 115.7° | 120.0° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | C1 | H6 | 60.0° | 180.0° |
| C3 | C2 | N1 | H8 | 104.0° | 35.0° |
| C2 | C3 | C4 | H10 | 101.5° | 59.9° |
| C2 | C3 | N2 | H11 | 133.7° | 25.0° |
| N1 | S1 | O2 | O3 | 113.0° | 114.1° |
| S1 | N1 | C2 | H8 | 121.9° | 180.0° |
| S1 | N1 | C2 | C1 | 102.9° | 95.0° |
| S1 | N1 | C2 | H7 | 15.5° | 25.1° |
| N1 | S1 | O3 | H17 | 112.9° | 180.0° |
| O2 | S1 | N1 | C2 | 162.4° | 48.5° |
| O2 | S1 | N1 | H8 | 40.4° | 131.5° |
| O2 | S1 | O3 | H17 | 0.0° | 66.5° |
| O3 | S1 | N1 | C2 | 48.9° | 65.0° |
| O3 | S1 | N1 | H8 | 73.0° | 115.0° |
| N1 | C2 | C1 | H7 | 118.6° | 120.0° |
| N1 | C2 | C1 | H4 | 54.3° | 60.0° |
| N1 | C2 | C1 | H5 | 65.7° | 180.0° |
| N1 | C2 | C1 | H6 | 174.3° | 60.0° |
| N1 | C2 | C3 | H9 | 175.3° | 60.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C1 | C2 | N1 | H8 | 19.1° | 85.0° |
| C1 | C2 | C3 | H9 | 59.7° | 60.0° |
| H1 | C10 | C11 | H16 | 0.1° | 0.2° |
| H2 | C12 | C13 | H3 | 0.1° | 0.0° |
| H2 | C12 | C11 | H16 | 0.2° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 119.9° |
| H4 | C1 | C2 | H7 | 64.4° | 180.0° |
| H5 | C1 | C2 | H7 | 175.6° | 60.0° |
| H6 | C1 | C2 | H7 | 55.7° | 60.0° |
| H7 | C2 | N1 | H8 | 137.4° | 155.0° |
| H7 | C2 | C3 | H9 | 56.2° | 180.0° |
| H9 | C3 | C4 | H10 | 18.0° | 60.1° |
| H9 | C3 | N2 | H11 | 108.2° | 145.0° |
| H14 | C8 | N3 | H15 | 0.1° | 0.0° |
