A1A7J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C14 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.55Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C12 | C11 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C10 | N6 | sing | 1.47Å | 1.51Å | |
| C7 | N6 | sing | 1.34Å | 1.41Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| N6 | N5 | sing | 1.40Å | 1.35Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| N5 | C6 | sing | 1.38Å | 1.36Å | |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C6 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C15 | sing | 1.47Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C15 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C14 | C13 | 111.3° | 109.6° |
| C14 | S1 | C11 | 93.7° | 91.0° |
| S1 | C14 | H14 | 124.4° | 125.2° |
| C14 | C13 | C12 | 111.9° | 115.0° |
| C13 | C14 | H14 | 124.4° | 125.2° |
| C14 | C13 | H13 | 124.1° | 122.5° |
| S1 | C11 | C12 | 110.0° | 109.6° |
| S1 | C11 | C10 | 127.0° | 125.2° |
| C13 | C12 | C11 | 113.0° | 114.9° |
| C13 | C12 | H12 | 123.5° | 122.6° |
| C12 | C13 | H13 | 124.0° | 122.5° |
| C8 | C9 | C10 | 105.6° | 101.8° |
| C9 | C8 | C7 | 105.1° | 104.2° |
| C8 | C9 | H11 | 110.4° | 111.0° |
| C8 | C9 | H10 | 110.4° | 111.0° |
| C9 | C8 | H9 | 110.6° | 110.5° |
| C9 | C8 | H8 | 110.6° | 110.5° |
| C9 | C10 | C11 | 113.2° | 110.3° |
| C9 | C10 | N6 | 102.4° | 105.5° |
| C10 | C9 | H11 | 110.5° | 111.0° |
| C10 | C9 | H10 | 110.4° | 111.0° |
| C9 | C10 | H1 | 107.8° | 110.3° |
| C12 | C11 | C10 | 122.9° | 125.2° |
| C11 | C12 | H12 | 123.5° | 122.6° |
| C11 | C10 | N6 | 116.5° | 110.2° |
| C11 | C10 | H1 | 108.3° | 110.3° |
| C8 | C7 | N6 | 108.4° | 110.1° |
| C8 | C7 | O2 | 127.5° | 125.0° |
| C7 | C8 | H9 | 110.5° | 110.4° |
| C7 | C8 | H8 | 110.6° | 110.5° |
| C10 | N6 | C7 | 112.0° | 111.3° |
| C10 | N6 | N5 | 124.9° | 124.4° |
| N6 | C10 | H1 | 108.3° | 110.2° |
| N6 | C7 | O2 | 124.1° | 124.9° |
| C7 | N6 | N5 | 123.0° | 124.3° |
| N6 | N5 | C6 | 122.8° | 120.0° |
| N6 | N5 | H7 | 106.0° | 120.0° |
| O1 | C1 | N1 | 119.7° | 120.0° |
| O1 | C1 | C2 | 123.9° | 120.0° |
| N5 | C6 | C15 | 122.8° | 120.8° |
| N5 | C6 | N4 | 116.3° | 120.9° |
| C6 | N5 | H7 | 106.1° | 120.0° |
| N1 | C1 | C2 | 116.3° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C15 | 128.0° | 126.8° |
| C1 | C2 | C3 | 124.1° | 126.9° |
| C15 | C6 | N4 | 120.9° | 118.3° |
| C6 | C15 | C2 | 138.9° | 135.2° |
| C6 | C15 | C4 | 115.0° | 118.8° |
| C6 | N4 | C5 | 117.4° | 121.0° |
| C15 | C2 | C3 | 107.9° | 106.3° |
| C2 | C15 | C4 | 106.1° | 106.0° |
| C2 | C3 | N2 | 108.8° | 109.6° |
| C2 | C3 | H4 | 125.6° | 125.2° |
| C15 | C4 | N2 | 110.0° | 107.4° |
| C15 | C4 | N3 | 126.1° | 118.5° |
| N4 | C5 | N3 | 127.6° | 122.7° |
| N4 | C5 | H6 | 116.2° | 118.7° |
| C3 | N2 | C4 | 107.2° | 110.6° |
| C3 | N2 | H5 | 126.4° | 124.7° |
| N2 | C3 | H4 | 125.6° | 125.2° |
| C5 | N3 | C4 | 113.0° | 120.7° |
| N3 | C5 | H6 | 116.2° | 118.7° |
| N2 | C4 | N3 | 123.9° | 134.1° |
| C4 | N2 | H5 | 126.4° | 124.7° |
| H11 | C9 | H10 | 109.4° | 110.9° |
| H9 | C8 | H8 | 109.5° | 110.5° |
| H2 | N1 | H3 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C14 | C13 | H14 | 180.0° | 179.6° |
| S1 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | S1 | C11 | C12 | 0.2° | 0.4° |
| C14 | S1 | C11 | C10 | 179.5° | 179.7° |
| S1 | C14 | C13 | H13 | 179.9° | 180.0° |
| C13 | C14 | S1 | C11 | 0.0° | 0.4° |
| C14 | C13 | C12 | H13 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H12 | 179.7° | 179.7° |
| S1 | C11 | C12 | C13 | 0.3° | 0.3° |
| S1 | C11 | C10 | C9 | 89.0° | 79.9° |
| S1 | C11 | C12 | C10 | 179.4° | 179.9° |
| S1 | C11 | C10 | N6 | 29.2° | 36.1° |
| S1 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | S1 | C14 | H14 | 179.9° | 180.0° |
| S1 | C11 | C10 | H1 | 151.5° | 158.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 179.7° | 179.8° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C8 | C9 | C10 | H11 | 119.4° | 118.1° |
| C8 | C9 | C10 | H10 | 119.4° | 118.1° |
| C8 | C9 | C10 | C11 | 150.8° | 144.4° |
| C9 | C8 | C7 | H9 | 119.3° | 118.7° |
| C9 | C8 | C7 | H8 | 119.3° | 118.7° |
| C8 | C9 | C10 | N6 | 24.6° | 25.4° |
| C9 | C8 | C7 | N6 | 14.4° | 16.3° |
| C9 | C8 | C7 | O2 | 165.0° | 163.7° |
| C8 | C9 | H11 | H10 | 121.8° | 123.8° |
| C8 | C9 | C10 | H1 | 89.4° | 93.6° |
| C9 | C8 | H9 | H8 | 122.0° | 122.7° |
| C9 | C10 | C11 | C12 | 91.7° | 99.9° |
| C9 | C10 | C11 | N6 | 118.2° | 116.1° |
| C9 | C10 | C11 | H1 | 119.5° | 122.0° |
| C10 | C9 | C8 | C7 | 24.4° | 24.8° |
| C9 | C10 | N6 | H1 | 113.7° | 119.0° |
| C9 | C10 | N6 | C7 | 16.6° | 17.0° |
| C9 | C10 | N6 | N5 | 166.1° | 162.9° |
| C10 | C9 | H11 | H10 | 121.8° | 123.8° |
| C10 | C9 | C8 | H9 | 143.7° | 143.5° |
| C10 | C9 | C8 | H8 | 95.0° | 93.9° |
| C12 | C11 | C10 | N6 | 150.0° | 144.0° |
| C12 | C11 | C10 | H1 | 27.8° | 22.1° |
| C11 | C12 | C13 | H13 | 179.7° | 179.7° |
| C11 | C10 | N6 | H1 | 122.3° | 121.9° |
| C11 | C10 | N6 | C7 | 140.6° | 136.0° |
| C11 | C10 | N6 | N5 | 42.1° | 43.9° |
| C11 | C10 | C9 | H11 | 89.8° | 26.3° |
| C11 | C10 | C9 | H10 | 31.4° | 97.5° |
| C10 | C11 | C12 | H12 | 0.3° | 0.1° |
| C8 | C7 | N6 | C10 | 1.7° | 0.4° |
| C8 | C7 | N6 | O2 | 179.5° | 180.0° |
| C8 | C7 | N6 | N5 | 179.0° | 179.6° |
| C7 | C8 | C9 | H11 | 143.8° | 93.3° |
| C7 | C8 | C9 | H10 | 95.0° | 142.9° |
| C7 | C8 | H9 | H8 | 122.0° | 122.6° |
| C10 | N6 | C7 | N5 | 177.3° | 179.9° |
| C10 | N6 | C7 | O2 | 178.9° | 179.6° |
| C10 | N6 | N5 | C6 | 91.2° | 104.9° |
| N6 | C10 | C9 | H11 | 144.0° | 92.7° |
| N6 | C10 | C9 | H10 | 94.8° | 143.5° |
| C10 | N6 | N5 | H7 | 30.6° | 75.0° |
| C7 | N6 | N5 | C6 | 85.8° | 75.0° |
| C7 | N6 | C10 | H1 | 97.1° | 102.0° |
| N6 | C7 | C8 | H9 | 133.7° | 135.0° |
| N6 | C7 | C8 | H8 | 104.9° | 102.4° |
| C7 | N6 | N5 | H7 | 152.4° | 105.1° |
| O2 | C7 | N6 | N5 | 1.5° | 0.5° |
| O2 | C7 | C8 | H9 | 45.7° | 45.0° |
| O2 | C7 | C8 | H8 | 75.6° | 77.6° |
| N6 | N5 | C6 | H7 | 121.9° | 180.0° |
| N6 | N5 | C6 | C15 | 173.2° | 145.5° |
| N6 | N5 | C6 | N4 | 6.1° | 33.8° |
| N5 | N6 | C10 | H1 | 80.2° | 78.0° |
| O1 | C1 | N1 | C2 | 178.8° | 180.0° |
| O1 | C1 | C2 | C15 | 15.5° | 6.1° |
| O1 | C1 | C2 | C3 | 163.9° | 173.9° |
| O1 | C1 | N1 | H2 | 0.0° | 179.9° |
| O1 | C1 | N1 | H3 | 180.0° | 0.1° |
| N5 | C6 | C15 | N4 | 179.2° | 179.4° |
| N5 | C6 | C15 | C2 | 0.6° | 0.4° |
| N5 | C6 | C15 | C4 | 179.7° | 180.0° |
| N5 | C6 | N4 | C5 | 179.9° | 180.0° |
| N1 | C1 | C2 | C15 | 165.8° | 173.9° |
| N1 | C1 | C2 | C3 | 14.8° | 6.1° |
| C1 | N1 | H2 | H3 | 180.0° | 179.9° |
| C1 | C2 | C15 | C6 | 0.8° | 0.2° |
| C1 | C2 | C15 | C3 | 179.5° | 180.0° |
| C1 | C2 | C15 | C4 | 179.5° | 179.8° |
| C1 | C2 | C3 | N2 | 179.7° | 180.0° |
| C1 | C2 | C3 | H4 | 0.3° | 0.0° |
| C2 | C1 | N1 | H2 | 178.8° | 0.1° |
| C2 | C1 | N1 | H3 | 1.2° | 179.9° |
| C6 | C15 | C2 | C4 | 179.7° | 179.6° |
| C6 | C15 | C2 | C3 | 179.7° | 179.8° |
| C15 | C6 | N4 | C5 | 0.6° | 0.7° |
| C6 | C15 | C4 | N2 | 179.6° | 180.0° |
| C6 | C15 | C4 | N3 | 0.1° | 0.3° |
| C15 | C6 | N5 | H7 | 51.4° | 34.4° |
| N4 | C6 | C15 | C2 | 179.8° | 179.8° |
| N4 | C6 | C15 | C4 | 0.5° | 0.6° |
| C6 | N4 | C5 | N3 | 0.4° | 0.4° |
| C6 | N4 | C5 | H6 | 179.6° | 179.7° |
| N4 | C6 | N5 | H7 | 127.9° | 146.2° |
| C15 | C2 | C3 | N2 | 0.2° | 0.0° |
| C2 | C15 | C4 | N2 | 0.2° | 0.3° |
| C2 | C15 | C4 | N3 | 179.9° | 180.0° |
| C15 | C2 | C3 | H4 | 179.8° | 180.0° |
| C3 | C2 | C15 | C4 | 0.0° | 0.2° |
| C2 | C3 | N2 | H4 | 180.0° | 180.0° |
| C2 | C3 | N2 | C4 | 0.3° | 0.3° |
| C2 | C3 | N2 | H5 | 179.7° | 179.9° |
| C15 | C4 | N2 | C3 | 0.3° | 0.4° |
| C15 | C4 | N3 | C5 | 0.1° | 0.0° |
| C15 | C4 | N2 | N3 | 179.7° | 179.6° |
| C15 | C4 | N2 | H5 | 179.7° | 180.0° |
| N4 | C5 | N3 | H6 | 180.0° | 180.0° |
| N4 | C5 | N3 | C4 | 0.0° | 0.0° |
| C3 | N2 | C4 | H5 | 180.0° | 179.6° |
| C3 | N2 | C4 | N3 | 180.0° | 180.0° |
| C5 | N3 | C4 | N2 | 179.8° | 179.5° |
| C4 | N2 | C3 | H4 | 179.7° | 179.8° |
| N3 | C4 | N2 | H5 | 0.1° | 0.4° |
| C4 | N3 | C5 | H6 | 180.0° | 180.0° |
| H5 | N2 | C3 | H4 | 0.4° | 0.2° |
| H11 | C9 | C10 | H1 | 30.0° | 148.3° |
| H11 | C9 | C8 | H9 | 96.9° | 25.4° |
| H11 | C9 | C8 | H8 | 24.5° | 148.0° |
| H10 | C9 | C10 | H1 | 151.2° | 24.5° |
| H10 | C9 | C8 | H9 | 24.3° | 98.4° |
| H10 | C9 | C8 | H8 | 145.6° | 24.2° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H14 | C14 | C13 | H13 | 0.1° | 0.4° |
