A1JNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| O3 | S1 | doub | 1.42Å | 1.57Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.65Å | 1.62Å | |
| S1 | O1 | sing | 1.52Å | 1.42Å | |
| C4 | C3 | sing | 1.51Å | 1.56Å | |
| C4 | O4 | doub | 1.21Å | 1.19Å | |
| C3 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C5 | sing | 1.35Å | 1.33Å | |
| O5 | C5 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C6 | N3 | doub | 1.30Å | 1.30Å | |
| C6 | C10 | sing | 1.48Å | 1.44Å | |
| N3 | O6 | sing | 1.42Å | 1.41Å | |
| O8 | C9 | sing | 1.45Å | 1.45Å | |
| O8 | C8 | sing | 1.34Å | 1.34Å | |
| C11 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C11 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | N5 | sing | 1.33Å | 1.44Å | Aromatic |
| C7 | O6 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O7 | doub | 1.21Å | 1.20Å | |
| S2 | C12 | sing | 1.76Å | 1.72Å | Aromatic |
| N5 | C12 | doub | 1.30Å | 1.36Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.31Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 110.5° | 109.5° |
| C1 | C2 | C3 | 113.0° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C1 | C2 | H7 | 107.5° | 109.6° |
| O3 | S1 | O2 | 109.9° | 123.2° |
| O3 | S1 | N1 | 104.8° | 106.4° |
| O3 | S1 | O1 | 108.8° | 106.4° |
| N1 | C2 | C3 | 110.6° | 109.5° |
| C2 | N1 | S1 | 116.3° | 120.0° |
| N1 | C2 | H7 | 108.0° | 109.4° |
| C2 | N1 | H13 | 107.8° | 120.0° |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C2 | C3 | N2 | 110.0° | 109.5° |
| C3 | C2 | H7 | 107.1° | 109.4° |
| C2 | C3 | H8 | 108.6° | 109.5° |
| O2 | S1 | N1 | 105.8° | 106.4° |
| O2 | S1 | O1 | 120.4° | 106.4° |
| N1 | S1 | O1 | 105.8° | 107.2° |
| S1 | N1 | H13 | 107.7° | 120.0° |
| S1 | O1 | H17 | 109.5° | 114.0° |
| C3 | C4 | O4 | 119.1° | 120.0° |
| C4 | C3 | N2 | 109.5° | 109.5° |
| C3 | C4 | H1 | 120.4° | 120.0° |
| C4 | C3 | H8 | 108.4° | 109.5° |
| O4 | C4 | H1 | 120.5° | 120.1° |
| C3 | N2 | C5 | 122.9° | 120.0° |
| N2 | C3 | H8 | 109.8° | 109.5° |
| C3 | N2 | H12 | 118.5° | 120.0° |
| N2 | C5 | O5 | 122.7° | 120.0° |
| N2 | C5 | C6 | 118.2° | 120.0° |
| C5 | N2 | H12 | 118.5° | 120.0° |
| O5 | C5 | C6 | 118.6° | 120.0° |
| C5 | C6 | N3 | 114.6° | 120.0° |
| C5 | C6 | C10 | 119.5° | 120.0° |
| N3 | C6 | C10 | 125.3° | 120.0° |
| C6 | N3 | O6 | 112.7° | 120.0° |
| C6 | C10 | C11 | 124.2° | 122.4° |
| C6 | C10 | N5 | 124.2° | 122.4° |
| N3 | O6 | C7 | 108.1° | 114.0° |
| C9 | O8 | C8 | 116.3° | 117.0° |
| O8 | C9 | H9 | 109.5° | 109.5° |
| O8 | C9 | H10 | 109.5° | 109.4° |
| O8 | C9 | H11 | 109.5° | 109.5° |
| O8 | C8 | C7 | 110.2° | 120.0° |
| O8 | C8 | O7 | 124.4° | 120.0° |
| C10 | C11 | S2 | 113.0° | 108.3° |
| C11 | C10 | N5 | 111.6° | 115.1° |
| C10 | C11 | H14 | 123.5° | 125.9° |
| C11 | S2 | C12 | 90.1° | 90.1° |
| S2 | C11 | H14 | 123.5° | 125.8° |
| C10 | N5 | C12 | 111.8° | 116.9° |
| O6 | C7 | C8 | 114.7° | 109.4° |
| O6 | C7 | H2 | 108.2° | 109.5° |
| O6 | C7 | H3 | 108.2° | 109.5° |
| C7 | C8 | O7 | 125.4° | 120.0° |
| C8 | C7 | H2 | 108.1° | 109.4° |
| C8 | C7 | H3 | 108.1° | 109.4° |
| S2 | C12 | N5 | 112.9° | 109.5° |
| S2 | C12 | N4 | 123.5° | 125.2° |
| N5 | C12 | N4 | 123.6° | 125.2° |
| C12 | N4 | H15 | 109.5° | 120.0° |
| C12 | N4 | H16 | 109.4° | 120.1° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.6° |
| H4 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H15 | N4 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C3 | 125.8° | 120.0° |
| C1 | C2 | N1 | H7 | 117.3° | 120.1° |
| C1 | C2 | C3 | H7 | 118.1° | 120.1° |
| C1 | C2 | N1 | S1 | 91.0° | 95.0° |
| C1 | C2 | C3 | C4 | 67.7° | 180.0° |
| C1 | C2 | C3 | N2 | 171.3° | 60.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.1° |
| C2 | C1 | H4 | H6 | 120.0° | 119.9° |
| C2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C1 | C2 | C3 | H8 | 51.1° | 59.9° |
| C1 | C2 | N1 | H13 | 148.0° | 85.0° |
| O3 | S1 | N1 | C2 | 60.0° | 178.5° |
| O3 | S1 | O2 | N1 | 112.7° | 123.0° |
| O3 | S1 | O2 | O1 | 127.6° | 122.9° |
| O3 | S1 | N1 | O1 | 114.9° | 113.5° |
| O3 | S1 | N1 | H13 | 179.1° | 1.4° |
| O3 | S1 | O1 | H17 | 0.0° | 66.5° |
| N1 | C2 | C3 | H7 | 117.5° | 119.9° |
| C2 | N1 | S1 | O2 | 176.1° | 48.5° |
| C2 | N1 | S1 | H13 | 121.0° | 180.0° |
| C2 | N1 | S1 | O1 | 55.0° | 65.0° |
| N1 | C2 | C3 | C4 | 56.7° | 60.0° |
| N1 | C2 | C3 | N2 | 64.2° | 180.0° |
| N1 | C2 | C1 | H4 | 180.0° | 59.9° |
| N1 | C2 | C1 | H5 | 60.0° | 179.9° |
| N1 | C2 | C1 | H6 | 60.0° | 60.0° |
| N1 | C2 | C3 | H8 | 175.6° | 60.0° |
| C3 | C2 | N1 | S1 | 143.1° | 145.0° |
| C2 | C3 | C4 | N2 | 121.3° | 120.0° |
| C2 | C3 | C4 | H8 | 118.9° | 120.0° |
| C2 | C3 | C4 | O4 | 81.1° | 120.0° |
| C2 | C3 | N2 | H8 | 119.5° | 120.0° |
| C2 | C3 | N2 | C5 | 90.9° | 155.0° |
| C2 | C3 | C4 | H1 | 98.9° | 60.3° |
| C3 | C2 | C1 | H4 | 55.5° | 60.0° |
| C3 | C2 | C1 | H5 | 175.5° | 60.1° |
| C3 | C2 | C1 | H6 | 64.5° | 180.0° |
| C2 | C3 | N2 | H12 | 89.2° | 25.0° |
| C3 | C2 | N1 | H13 | 22.1° | 35.0° |
| O2 | S1 | N1 | O1 | 128.9° | 113.5° |
| O2 | S1 | N1 | H13 | 62.9° | 131.5° |
| O2 | S1 | O1 | H17 | 128.1° | 66.4° |
| S1 | N1 | C2 | H7 | 26.2° | 25.0° |
| N1 | S1 | O1 | H17 | 112.2° | 180.0° |
| O1 | S1 | N1 | H13 | 66.0° | 115.0° |
| C3 | C4 | O4 | H1 | 180.0° | 179.7° |
| C4 | C3 | N2 | H8 | 118.9° | 120.0° |
| C4 | C3 | N2 | C5 | 147.6° | 85.0° |
| C4 | C3 | C2 | H7 | 174.2° | 59.9° |
| C4 | C3 | N2 | H12 | 32.4° | 95.1° |
| O4 | C4 | C3 | N2 | 40.1° | 0.0° |
| O4 | C4 | C3 | H8 | 159.9° | 120.0° |
| C3 | N2 | C5 | H12 | 180.0° | 179.9° |
| C3 | N2 | C5 | O5 | 7.2° | 0.0° |
| C3 | N2 | C5 | C6 | 179.2° | 180.0° |
| N2 | C3 | C4 | H1 | 139.9° | 179.7° |
| N2 | C3 | C2 | H7 | 53.2° | 60.1° |
| N2 | C5 | O5 | C6 | 172.0° | 180.0° |
| N2 | C5 | C6 | N3 | 112.5° | 0.0° |
| N2 | C5 | C6 | C10 | 75.0° | 180.0° |
| C5 | N2 | C3 | H8 | 28.6° | 35.0° |
| O5 | C5 | C6 | N3 | 59.9° | 180.0° |
| O5 | C5 | C6 | C10 | 112.7° | 0.0° |
| O5 | C5 | N2 | H12 | 172.8° | 179.9° |
| C5 | C6 | N3 | C10 | 172.0° | 180.0° |
| C5 | C6 | N3 | O6 | 111.1° | 173.3° |
| C5 | C6 | C10 | C11 | 4.5° | 174.3° |
| C5 | C6 | C10 | N5 | 176.9° | 6.0° |
| C6 | C5 | N2 | H12 | 0.8° | 0.0° |
| N3 | C6 | C10 | C11 | 167.2° | 5.7° |
| N3 | C6 | C10 | N5 | 11.5° | 174.1° |
| C6 | N3 | O6 | C7 | 159.6° | 180.0° |
| C10 | C6 | N3 | O6 | 60.9° | 6.7° |
| C6 | C10 | C11 | N5 | 178.8° | 179.7° |
| C6 | C10 | C11 | S2 | 170.2° | 180.0° |
| C6 | C10 | N5 | C12 | 173.4° | 179.8° |
| C6 | C10 | C11 | H14 | 9.7° | 0.0° |
| N3 | O6 | C7 | C8 | 65.3° | 180.0° |
| N3 | O6 | C7 | H2 | 55.4° | 60.0° |
| N3 | O6 | C7 | H3 | 173.9° | 60.1° |
| C9 | O8 | C8 | C7 | 147.7° | 180.0° |
| C9 | O8 | C8 | O7 | 31.1° | 0.0° |
| O8 | C9 | H9 | H10 | 120.0° | 119.9° |
| O8 | C9 | H9 | H11 | 120.0° | 120.0° |
| O8 | C9 | H10 | H11 | 120.0° | 120.0° |
| O8 | C8 | C7 | O6 | 94.0° | 180.0° |
| O8 | C8 | C7 | O7 | 178.8° | 180.0° |
| O8 | C8 | C7 | H2 | 26.8° | 60.0° |
| O8 | C8 | C7 | H3 | 145.2° | 60.0° |
| C8 | O8 | C9 | H9 | 180.0° | 60.0° |
| C8 | O8 | C9 | H10 | 60.0° | 60.0° |
| C8 | O8 | C9 | H11 | 60.0° | 180.0° |
| C10 | C11 | S2 | H14 | 180.0° | 180.0° |
| C10 | C11 | S2 | C12 | 7.4° | 0.0° |
| C11 | C10 | N5 | C12 | 5.4° | 0.5° |
| S2 | C11 | C10 | N5 | 8.6° | 0.2° |
| C11 | S2 | C12 | N5 | 4.1° | 0.2° |
| C11 | S2 | C12 | N4 | 175.2° | 180.0° |
| C10 | N5 | C12 | S2 | 0.1° | 0.4° |
| C10 | N5 | C12 | N4 | 179.2° | 179.8° |
| N5 | C10 | C11 | H14 | 171.4° | 179.8° |
| O6 | C7 | C8 | H2 | 120.8° | 120.0° |
| O6 | C7 | C8 | H3 | 120.8° | 120.0° |
| O6 | C7 | C8 | O7 | 87.2° | 0.1° |
| O6 | C7 | H2 | H3 | 117.7° | 120.1° |
| C8 | C7 | H2 | H3 | 117.6° | 120.0° |
| O7 | C8 | C7 | H2 | 152.0° | 119.9° |
| O7 | C8 | C7 | H3 | 33.6° | 120.1° |
| S2 | C12 | N5 | N4 | 179.3° | 179.7° |
| C12 | S2 | C11 | H14 | 172.6° | 180.0° |
| S2 | C12 | N4 | H15 | 0.0° | 0.1° |
| S2 | C12 | N4 | H16 | 120.0° | 180.0° |
| N5 | C12 | N4 | H15 | 179.3° | 179.8° |
| N5 | C12 | N4 | H16 | 59.3° | 0.3° |
| C12 | N4 | H15 | H16 | 120.0° | 179.9° |
| H1 | C4 | C3 | H8 | 20.1° | 59.7° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H4 | C1 | C2 | H7 | 62.4° | 180.0° |
| H5 | C1 | C2 | H7 | 57.6° | 59.9° |
| H6 | C1 | C2 | H7 | 177.6° | 60.0° |
| H7 | C2 | C3 | H8 | 67.0° | 180.0° |
| H7 | C2 | N1 | H13 | 94.7° | 154.9° |
| H8 | C3 | N2 | H12 | 151.4° | 144.9° |
| H9 | C9 | H10 | H11 | 119.9° | 120.1° |
