A1J3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C12 | doub | 1.29Å | 1.29Å | |
| N3 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C9 | sing | 1.48Å | 1.45Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.49Å | 1.50Å | |
| N | S | sing | 1.66Å | 1.60Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | C | sing | 1.76Å | 1.76Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | BR | sing | 1.89Å | 1.90Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C12 | C9 | 119.5° | 120.0° |
| N4 | C12 | H11 | 120.2° | 120.0° |
| C12 | N4 | H12 | 112.0° | 119.9° |
| C10 | N3 | C9 | 116.7° | 121.0° |
| N3 | C10 | C11 | 122.0° | 119.2° |
| N3 | C10 | H6 | 119.0° | 120.4° |
| N3 | C9 | C12 | 119.0° | 119.1° |
| N3 | C9 | N2 | 125.1° | 121.8° |
| C12 | C9 | N2 | 115.8° | 119.1° |
| C9 | C12 | H11 | 120.3° | 120.0° |
| C10 | C11 | C8 | 117.1° | 118.4° |
| C11 | C10 | H6 | 119.0° | 120.4° |
| C10 | C11 | H10 | 121.5° | 120.8° |
| C9 | N2 | C8 | 117.8° | 120.6° |
| N2 | C8 | C11 | 121.3° | 119.0° |
| N2 | C8 | C7 | 116.3° | 120.5° |
| C11 | C8 | C7 | 122.5° | 120.5° |
| C8 | C11 | H10 | 121.5° | 120.8° |
| C8 | C7 | N1 | 113.5° | 120.0° |
| C8 | C7 | O2 | 122.2° | 120.0° |
| N | S | O | 107.5° | 106.4° |
| N | S | O1 | 107.7° | 106.4° |
| N | S | C | 108.4° | 107.2° |
| S | N | H7 | 109.5° | 120.1° |
| S | N | H8 | 109.5° | 120.0° |
| N1 | C7 | O2 | 124.2° | 120.0° |
| C7 | N1 | C6 | 123.2° | 120.0° |
| C7 | N1 | H1 | 118.4° | 120.0° |
| O | S | O1 | 118.2° | 123.2° |
| O | S | C | 107.9° | 106.4° |
| O1 | S | C | 106.7° | 106.4° |
| S | C | C1 | 119.7° | 120.0° |
| S | C | C5 | 119.6° | 120.0° |
| N1 | C6 | C2 | 114.5° | 109.5° |
| C6 | N1 | H1 | 118.4° | 120.0° |
| N1 | C6 | H4 | 108.2° | 109.5° |
| N1 | C6 | H5 | 108.2° | 109.5° |
| C | C1 | C2 | 120.4° | 120.0° |
| C1 | C | C5 | 120.7° | 120.0° |
| C | C1 | H9 | 119.8° | 120.0° |
| C1 | C2 | C6 | 122.6° | 120.0° |
| C1 | C2 | C3 | 117.4° | 120.0° |
| C2 | C1 | H9 | 119.8° | 120.0° |
| C | C5 | C4 | 119.5° | 120.0° |
| C | C5 | H3 | 120.2° | 120.0° |
| C6 | C2 | C3 | 120.1° | 120.0° |
| C2 | C6 | H4 | 108.2° | 109.4° |
| C2 | C6 | H5 | 108.2° | 109.5° |
| C2 | C3 | C4 | 123.1° | 120.0° |
| C2 | C3 | BR | 118.7° | 120.0° |
| C5 | C4 | C3 | 118.9° | 120.0° |
| C5 | C4 | H2 | 120.6° | 120.0° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C4 | C3 | BR | 118.2° | 120.0° |
| C3 | C4 | H2 | 120.6° | 120.1° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H7 | N | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C12 | C9 | N3 | 22.3° | 0.0° |
| N4 | C12 | C9 | H11 | 180.0° | 180.0° |
| N4 | C12 | C9 | N2 | 156.5° | 179.9° |
| C10 | N3 | C9 | C12 | 179.8° | 180.0° |
| N3 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | N3 | C9 | N2 | 1.2° | 0.0° |
| N3 | C10 | C11 | C8 | 0.1° | 0.0° |
| N3 | C10 | C11 | H10 | 179.8° | 180.0° |
| N3 | C9 | C12 | N2 | 178.8° | 180.0° |
| C9 | N3 | C10 | C11 | 0.8° | 0.0° |
| N3 | C9 | N2 | C8 | 0.8° | 0.0° |
| C9 | N3 | C10 | H6 | 179.2° | 179.9° |
| N3 | C9 | C12 | H11 | 157.7° | 180.0° |
| C12 | C9 | N2 | C8 | 179.5° | 180.0° |
| C9 | C12 | N4 | H12 | 180.0° | 180.0° |
| C10 | C11 | C8 | N2 | 0.2° | 0.0° |
| C10 | C11 | C8 | H10 | 180.0° | 180.0° |
| C10 | C11 | C8 | C7 | 179.1° | 179.9° |
| C9 | N2 | C8 | C11 | 0.1° | 0.0° |
| C9 | N2 | C8 | C7 | 179.5° | 179.9° |
| N2 | C9 | C12 | H11 | 23.5° | 0.0° |
| N2 | C8 | C11 | C7 | 179.4° | 179.9° |
| N2 | C8 | C7 | N1 | 6.9° | 0.1° |
| N2 | C8 | C7 | O2 | 175.9° | 180.0° |
| N2 | C8 | C11 | H10 | 179.8° | 180.0° |
| C11 | C8 | C7 | N1 | 172.5° | 180.0° |
| C11 | C8 | C7 | O2 | 4.7° | 0.1° |
| C8 | C11 | C10 | H6 | 179.9° | 179.9° |
| C8 | C7 | N1 | O2 | 177.2° | 180.0° |
| C8 | C7 | N1 | C6 | 172.4° | 180.0° |
| C8 | C7 | N1 | H1 | 7.6° | 0.3° |
| C7 | C8 | C11 | H10 | 0.9° | 0.0° |
| N | S | O | O1 | 122.1° | 122.9° |
| N | S | O | C | 116.8° | 114.1° |
| N | S | O1 | C | 116.3° | 114.1° |
| N | S | C | C1 | 56.7° | 90.0° |
| N | S | C | C5 | 123.4° | 90.0° |
| S | N | H7 | H8 | 120.0° | 179.9° |
| C7 | N1 | C6 | H1 | 180.0° | 179.7° |
| C7 | N1 | C6 | C2 | 84.5° | 179.7° |
| C7 | N1 | C6 | H4 | 154.8° | 59.7° |
| C7 | N1 | C6 | H5 | 36.2° | 60.3° |
| O2 | C7 | N1 | C6 | 4.7° | 0.0° |
| O2 | C7 | N1 | H1 | 175.3° | 179.7° |
| O | S | O1 | C | 121.7° | 123.0° |
| O | S | C | C1 | 59.5° | 156.5° |
| O | S | C | C5 | 120.4° | 23.5° |
| O | S | N | H7 | 180.0° | 6.5° |
| O | S | N | H8 | 60.0° | 173.5° |
| O1 | S | C | C1 | 172.5° | 23.6° |
| O1 | S | C | C5 | 7.6° | 156.5° |
| O1 | S | N | H7 | 51.6° | 126.4° |
| O1 | S | N | H8 | 68.4° | 53.5° |
| S | C | C1 | C5 | 179.9° | 179.9° |
| S | C | C1 | C2 | 179.8° | 180.0° |
| S | C | C5 | C4 | 179.4° | 180.0° |
| S | C | C5 | H3 | 0.6° | 0.0° |
| C | S | N | H7 | 63.5° | 120.1° |
| C | S | N | H8 | 176.5° | 60.0° |
| S | C | C1 | H9 | 0.2° | 0.1° |
| N1 | C6 | C2 | C1 | 11.2° | 105.0° |
| N1 | C6 | C2 | H4 | 120.7° | 120.0° |
| N1 | C6 | C2 | H5 | 120.7° | 120.0° |
| N1 | C6 | C2 | C3 | 169.3° | 74.7° |
| N1 | C6 | H4 | H5 | 117.7° | 120.0° |
| C | C1 | C2 | H9 | 180.0° | 179.9° |
| C | C1 | C2 | C6 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C | C5 | C4 | 0.5° | 0.1° |
| C1 | C | C5 | H3 | 179.5° | 179.9° |
| C2 | C1 | C | C5 | 0.1° | 0.1° |
| C1 | C2 | C6 | C3 | 179.5° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C1 | C2 | C3 | BR | 179.5° | 179.7° |
| C1 | C2 | C6 | H4 | 131.9° | 15.1° |
| C1 | C2 | C6 | H5 | 109.6° | 135.0° |
| C | C5 | C4 | H3 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 0.4° | 0.3° |
| C | C5 | C4 | H2 | 179.6° | 180.0° |
| C5 | C | C1 | H9 | 179.9° | 180.0° |
| C6 | C2 | C3 | C4 | 180.0° | 179.8° |
| C6 | C2 | C3 | BR | 0.0° | 0.0° |
| C2 | C6 | N1 | H1 | 95.5° | 0.0° |
| C2 | C6 | H4 | H5 | 117.7° | 120.0° |
| C6 | C2 | C1 | H9 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | BR | 180.0° | 179.7° |
| C2 | C3 | C4 | H2 | 179.9° | 179.7° |
| C3 | C2 | C6 | H4 | 48.6° | 165.2° |
| C3 | C2 | C6 | H5 | 69.9° | 45.3° |
| C3 | C2 | C1 | H9 | 179.6° | 179.8° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | BR | 179.9° | 179.8° |
| C3 | C4 | C5 | H3 | 179.6° | 179.8° |
| BR | C3 | C4 | H2 | 0.1° | 0.0° |
| H1 | N1 | C6 | H4 | 25.2° | 120.0° |
| H1 | N1 | C6 | H5 | 143.8° | 120.0° |
| H2 | C4 | C5 | H3 | 0.4° | 0.0° |
| H6 | C10 | C11 | H10 | 0.1° | 0.1° |
| H11 | C12 | N4 | H12 | 0.0° | 0.0° |
