A1BJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.53Å | 1.59Å | |
| C2 | C7 | sing | 1.53Å | 1.63Å | |
| C2 | C1 | sing | 1.51Å | 1.58Å | |
| C7 | N2 | sing | 1.47Å | 1.50Å | |
| S1 | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | N1 | sing | 1.35Å | 1.42Å | |
| N2 | C8 | sing | 1.39Å | 1.43Å | |
| C11 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C13 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | N4 | doub | 1.35Å | 1.36Å | Aromatic |
| N3 | C9 | doub | 1.32Å | 1.38Å | Aromatic |
| N4 | C9 | sing | 1.31Å | 1.34Å | Aromatic |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 115.6° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.4° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C4 | C5 | H9 | 107.9° | 109.5° |
| C4 | C5 | H10 | 107.9° | 109.5° |
| C5 | C6 | C7 | 120.4° | 109.5° |
| C5 | C6 | H11 | 106.7° | 109.5° |
| C5 | C6 | H12 | 106.6° | 109.5° |
| C6 | C5 | H9 | 107.9° | 109.5° |
| C6 | C5 | H10 | 107.9° | 109.5° |
| C4 | C3 | C2 | 112.2° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C3 | C4 | H7 | 109.0° | 109.4° |
| C3 | C2 | C7 | 110.3° | 109.5° |
| C3 | C2 | C1 | 105.4° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C2 | C3 | H5 | 108.8° | 109.4° |
| C3 | C2 | H1 | 108.7° | 109.5° |
| C6 | C7 | C2 | 114.6° | 109.5° |
| C6 | C7 | N2 | 108.2° | 109.4° |
| C7 | C6 | H11 | 106.7° | 109.4° |
| C7 | C6 | H12 | 106.7° | 109.4° |
| C6 | C7 | H2 | 106.2° | 109.5° |
| C7 | C2 | C1 | 115.9° | 109.5° |
| C2 | C7 | N2 | 114.3° | 109.5° |
| C7 | C2 | H1 | 107.8° | 109.5° |
| C2 | C7 | H2 | 105.8° | 109.5° |
| C2 | C1 | O1 | 118.6° | 120.0° |
| C2 | C1 | N1 | 122.4° | 120.0° |
| C1 | C2 | H1 | 108.4° | 109.5° |
| C7 | N2 | C8 | 130.5° | 120.0° |
| C7 | N2 | H13 | 104.0° | 120.0° |
| N2 | C7 | H2 | 107.3° | 109.5° |
| C12 | S1 | C11 | 93.2° | 91.5° |
| S1 | C12 | C13 | 112.0° | 110.8° |
| S1 | C12 | H15 | 124.0° | 124.6° |
| S1 | C11 | C8 | 132.7° | 131.7° |
| S1 | C11 | C10 | 109.1° | 109.5° |
| C12 | C13 | C10 | 113.5° | 115.7° |
| C13 | C12 | H15 | 124.0° | 124.6° |
| C12 | C13 | H16 | 123.2° | 122.1° |
| O1 | C1 | N1 | 119.0° | 120.0° |
| C1 | N1 | H3 | 120.0° | 120.0° |
| C1 | N1 | H4 | 120.0° | 120.0° |
| N2 | C8 | C11 | 125.5° | 120.5° |
| N2 | C8 | N3 | 117.8° | 120.5° |
| C8 | N2 | H13 | 104.0° | 120.0° |
| C8 | C11 | C10 | 118.2° | 118.8° |
| C11 | C8 | N3 | 116.8° | 118.9° |
| C11 | C10 | C13 | 112.2° | 112.5° |
| C11 | C10 | N4 | 124.9° | 117.8° |
| C8 | N3 | C9 | 119.4° | 120.8° |
| C13 | C10 | N4 | 123.0° | 129.7° |
| C10 | C13 | H16 | 123.3° | 122.1° |
| C10 | N4 | C9 | 113.0° | 121.1° |
| N3 | C9 | N4 | 127.8° | 122.6° |
| N3 | C9 | H14 | 116.1° | 118.7° |
| N4 | C9 | H14 | 116.1° | 118.7° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H3 | N1 | H4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H9 | 120.9° | 120.0° |
| C4 | C5 | C6 | H10 | 120.9° | 120.0° |
| C5 | C4 | C3 | H8 | 120.2° | 120.0° |
| C5 | C4 | C3 | H7 | 120.3° | 120.0° |
| C5 | C4 | C3 | C2 | 68.0° | 60.0° |
| C4 | C5 | C6 | C7 | 13.6° | 60.0° |
| C5 | C4 | C3 | H6 | 52.4° | 60.0° |
| C5 | C4 | C3 | H5 | 171.6° | 180.0° |
| C4 | C5 | C6 | H11 | 135.2° | 180.0° |
| C4 | C5 | C6 | H12 | 107.9° | 59.9° |
| C5 | C4 | H8 | H7 | 119.2° | 120.1° |
| C4 | C5 | H9 | H10 | 117.2° | 120.0° |
| C6 | C5 | C4 | C3 | 30.4° | 60.1° |
| C5 | C6 | C7 | H11 | 121.5° | 120.0° |
| C5 | C6 | C7 | H12 | 121.5° | 120.0° |
| C5 | C6 | C7 | C2 | 23.2° | 60.0° |
| C5 | C6 | C7 | N2 | 105.5° | 60.0° |
| C5 | C6 | H11 | H12 | 115.0° | 120.1° |
| C6 | C5 | C4 | H8 | 150.7° | 180.0° |
| C6 | C5 | C4 | H7 | 89.9° | 59.9° |
| C6 | C5 | H9 | H10 | 117.2° | 120.0° |
| C5 | C6 | C7 | H2 | 139.6° | 180.0° |
| C4 | C3 | C2 | H6 | 120.4° | 120.1° |
| C4 | C3 | C2 | H5 | 120.4° | 120.0° |
| C4 | C3 | C2 | C7 | 56.0° | 60.0° |
| C4 | C3 | C2 | C1 | 69.9° | 180.0° |
| C4 | C3 | H6 | H5 | 118.8° | 120.0° |
| C4 | C3 | C2 | H1 | 174.0° | 59.9° |
| C3 | C4 | H8 | H7 | 119.2° | 120.0° |
| C3 | C4 | C5 | H9 | 151.3° | 180.0° |
| C3 | C4 | C5 | H10 | 90.5° | 60.0° |
| C3 | C2 | C7 | C6 | 10.9° | 60.0° |
| C3 | C2 | C7 | C1 | 119.7° | 120.0° |
| C3 | C2 | C7 | H1 | 118.6° | 120.0° |
| C3 | C2 | C1 | H1 | 116.3° | 120.0° |
| C3 | C2 | C7 | N2 | 136.5° | 60.0° |
| C3 | C2 | C1 | O1 | 80.3° | 120.0° |
| C3 | C2 | C1 | N1 | 98.6° | 60.1° |
| C2 | C3 | H6 | H5 | 118.8° | 119.9° |
| C2 | C3 | C4 | H8 | 171.7° | 180.0° |
| C2 | C3 | C4 | H7 | 52.3° | 60.0° |
| C3 | C2 | C7 | H2 | 105.7° | 180.0° |
| C6 | C7 | C2 | N2 | 125.6° | 119.9° |
| C6 | C7 | C2 | H2 | 116.7° | 120.0° |
| C6 | C7 | C2 | C1 | 108.7° | 180.0° |
| C6 | C7 | N2 | H2 | 114.2° | 120.0° |
| C6 | C7 | N2 | C8 | 145.2° | 85.0° |
| C6 | C7 | N2 | H13 | 92.1° | 95.3° |
| C7 | C6 | H11 | H12 | 115.1° | 119.9° |
| C6 | C7 | C2 | H1 | 129.5° | 60.0° |
| C7 | C6 | C5 | H9 | 107.3° | 180.0° |
| C7 | C6 | C5 | H10 | 134.5° | 60.0° |
| C7 | C2 | C1 | H1 | 121.4° | 120.0° |
| C2 | C7 | N2 | H2 | 116.9° | 120.0° |
| C7 | C2 | C1 | O1 | 157.4° | 0.0° |
| C7 | C2 | C1 | N1 | 23.6° | 179.9° |
| C2 | C7 | N2 | C8 | 85.9° | 155.0° |
| C2 | C7 | N2 | H13 | 36.8° | 24.7° |
| C7 | C2 | C3 | H6 | 64.4° | 60.1° |
| C7 | C2 | C3 | H5 | 176.4° | 180.0° |
| C2 | C7 | C6 | H11 | 144.7° | 180.0° |
| C2 | C7 | C6 | H12 | 98.3° | 60.0° |
| C1 | C2 | C7 | N2 | 16.8° | 60.0° |
| C2 | C1 | O1 | N1 | 179.0° | 179.9° |
| C1 | C2 | C3 | H6 | 169.7° | 59.9° |
| C1 | C2 | C3 | H5 | 50.6° | 60.0° |
| C1 | C2 | C7 | H2 | 134.6° | 60.0° |
| C2 | C1 | N1 | H3 | 179.0° | 180.0° |
| C2 | C1 | N1 | H4 | 1.1° | 0.1° |
| C7 | N2 | C8 | H13 | 122.7° | 179.7° |
| C7 | N2 | C8 | C11 | 30.7° | 179.7° |
| C7 | N2 | C8 | N3 | 150.7° | 0.1° |
| N2 | C7 | C6 | H11 | 16.0° | 60.0° |
| N2 | C7 | C6 | H12 | 133.0° | 180.0° |
| N2 | C7 | C2 | H1 | 104.9° | 179.9° |
| S1 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | S1 | C11 | C8 | 179.6° | 179.7° |
| C12 | S1 | C11 | C10 | 0.1° | 0.1° |
| S1 | C12 | C13 | C10 | 0.1° | 0.0° |
| S1 | C12 | C13 | H16 | 179.9° | 179.9° |
| C11 | S1 | C12 | C13 | 0.1° | 0.1° |
| S1 | C11 | C8 | N2 | 1.1° | 0.2° |
| S1 | C11 | C8 | C10 | 179.5° | 179.8° |
| S1 | C11 | C8 | N3 | 179.7° | 180.0° |
| S1 | C11 | C10 | C13 | 0.1° | 0.1° |
| S1 | C11 | C10 | N4 | 179.8° | 179.9° |
| C11 | S1 | C12 | H15 | 179.9° | 180.0° |
| C12 | C13 | C10 | C11 | 0.0° | 0.0° |
| C12 | C13 | C10 | H16 | 180.0° | 180.0° |
| C12 | C13 | C10 | N4 | 179.7° | 180.0° |
| O1 | C1 | C2 | H1 | 36.0° | 120.0° |
| O1 | C1 | N1 | H3 | 0.0° | 0.1° |
| O1 | C1 | N1 | H4 | 180.0° | 180.0° |
| N1 | C1 | C2 | H1 | 145.1° | 59.9° |
| C1 | N1 | H3 | H4 | 180.0° | 179.9° |
| N2 | C8 | C11 | N3 | 178.6° | 179.7° |
| N2 | C8 | C11 | C10 | 179.4° | 180.0° |
| N2 | C8 | N3 | C9 | 179.4° | 179.8° |
| C8 | N2 | C7 | H2 | 31.0° | 35.0° |
| C8 | C11 | C10 | C13 | 179.7° | 179.7° |
| C8 | C11 | C10 | N4 | 0.6° | 0.2° |
| C11 | C8 | N3 | C9 | 0.7° | 0.0° |
| C11 | C8 | N2 | H13 | 153.4° | 0.0° |
| C10 | C11 | C8 | N3 | 0.7° | 0.3° |
| C11 | C10 | C13 | N4 | 179.7° | 180.0° |
| C11 | C10 | N4 | C9 | 0.3° | 0.0° |
| C11 | C10 | C13 | H16 | 180.0° | 180.0° |
| C8 | N3 | C9 | N4 | 0.4° | 0.3° |
| N3 | C8 | N2 | H13 | 28.0° | 179.7° |
| C8 | N3 | C9 | H14 | 179.6° | 179.9° |
| C13 | C10 | N4 | C9 | 180.0° | 180.0° |
| C10 | C13 | C12 | H15 | 179.9° | 180.0° |
| C10 | N4 | C9 | N3 | 0.2° | 0.3° |
| C10 | N4 | C9 | H14 | 179.8° | 180.0° |
| N4 | C10 | C13 | H16 | 0.3° | 0.0° |
| N3 | C9 | N4 | H14 | 180.0° | 179.7° |
| H13 | N2 | C7 | H2 | 153.7° | 144.7° |
| H6 | C3 | C2 | H1 | 53.6° | 180.0° |
| H6 | C3 | C4 | H8 | 67.8° | 60.0° |
| H6 | C3 | C4 | H7 | 172.7° | 180.0° |
| H5 | C3 | C2 | H1 | 65.6° | 60.0° |
| H5 | C3 | C4 | H8 | 51.3° | 60.0° |
| H5 | C3 | C4 | H7 | 68.1° | 60.0° |
| H11 | C6 | C5 | H9 | 14.3° | 60.0° |
| H11 | C6 | C5 | H10 | 103.9° | 60.0° |
| H11 | C6 | C7 | H2 | 98.8° | 60.0° |
| H12 | C6 | C5 | H9 | 131.2° | 60.1° |
| H12 | C6 | C5 | H10 | 13.0° | 180.0° |
| H12 | C6 | C7 | H2 | 18.1° | 60.0° |
| H15 | C12 | C13 | H16 | 0.1° | 0.0° |
| H1 | C2 | C7 | H2 | 12.9° | 60.0° |
| H8 | C4 | C5 | H9 | 88.4° | 60.0° |
| H8 | C4 | C5 | H10 | 29.8° | 60.0° |
| H7 | C4 | C5 | H9 | 31.0° | 60.0° |
| H7 | C4 | C5 | H10 | 149.2° | 180.0° |
