ZRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | S1 | sing | 1.70Å | 1.68Å | Aromatic |
| N4 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| S1 | C8 | sing | 1.72Å | 1.72Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.47Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| N5 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | C2 | sing | 1.33Å | 1.40Å | Aromatic |
| C12 | C | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C7 | sing | 1.56Å | 1.56Å | |
| C11 | N1 | sing | 1.48Å | 1.48Å | |
| C7 | C4 | sing | 1.54Å | 1.55Å | |
| C7 | N3 | sing | 1.44Å | 1.46Å | |
| C2 | N1 | sing | 1.39Å | 1.39Å | |
| C2 | N | doub | 1.32Å | 1.42Å | Aromatic |
| N1 | C3 | sing | 1.48Å | 1.50Å | |
| C | F | sing | 1.35Å | 1.30Å | |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.52Å | 1.55Å | |
| C1 | N | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C6 | doub | 1.28Å | 1.29Å | |
| C5 | S | sing | 1.81Å | 1.83Å | |
| C6 | S | sing | 1.76Å | 1.81Å | |
| C6 | N2 | sing | 1.38Å | 1.38Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | N4 | C10 | 109.0° | 107.2° |
| N4 | S1 | C8 | 95.7° | 95.7° |
| N4 | C10 | C9 | 115.4° | 116.8° |
| N4 | C10 | H12 | 122.3° | 121.6° |
| S1 | C8 | C9 | 109.1° | 105.5° |
| S1 | C8 | C7 | 122.8° | 127.3° |
| C10 | C9 | C8 | 110.9° | 114.7° |
| C9 | C10 | H12 | 122.3° | 121.5° |
| C10 | C9 | H13 | 124.5° | 122.6° |
| C9 | C8 | C7 | 128.1° | 127.2° |
| C8 | C9 | H13 | 124.6° | 122.6° |
| C8 | C7 | C11 | 111.0° | 111.4° |
| C8 | C7 | C4 | 110.2° | 110.8° |
| C8 | C7 | N3 | 108.3° | 110.8° |
| C12 | N5 | C2 | 115.5° | 120.7° |
| N5 | C12 | C | 121.9° | 119.2° |
| N5 | C12 | H7 | 119.0° | 120.4° |
| N5 | C2 | N1 | 117.7° | 119.1° |
| N5 | C2 | N | 125.8° | 121.6° |
| C12 | C | F | 120.5° | 120.8° |
| C12 | C | C1 | 119.6° | 118.5° |
| C | C12 | H7 | 119.0° | 120.4° |
| C7 | C11 | N1 | 101.0° | 104.7° |
| C11 | C7 | C4 | 102.8° | 101.2° |
| C11 | C7 | N3 | 107.0° | 107.9° |
| C7 | C11 | H8 | 111.5° | 110.4° |
| C7 | C11 | H9 | 111.6° | 110.4° |
| C11 | N1 | C2 | 123.3° | 111.0° |
| C11 | N1 | C3 | 113.4° | 108.4° |
| N1 | C11 | H8 | 111.6° | 110.4° |
| N1 | C11 | H9 | 111.5° | 110.4° |
| C4 | C7 | N3 | 117.4° | 114.3° |
| C7 | C4 | C3 | 102.0° | 104.0° |
| C7 | C4 | C5 | 113.4° | 112.4° |
| C7 | C4 | H4 | 109.3° | 109.6° |
| C7 | N3 | C6 | 124.5° | 130.5° |
| N1 | C2 | N | 116.5° | 119.2° |
| C2 | N1 | C3 | 123.3° | 111.0° |
| C2 | N | C1 | 116.3° | 120.8° |
| N1 | C3 | C4 | 101.6° | 106.7° |
| N1 | C3 | H5 | 111.4° | 110.0° |
| N1 | C3 | H6 | 111.4° | 110.0° |
| F | C | C1 | 119.8° | 120.8° |
| C | C1 | N | 120.9° | 119.2° |
| C | C1 | H1 | 119.5° | 120.4° |
| C3 | C4 | C5 | 113.1° | 111.5° |
| C3 | C4 | H4 | 109.5° | 109.7° |
| C4 | C3 | H5 | 111.4° | 110.0° |
| C4 | C3 | H6 | 111.4° | 110.1° |
| C4 | C5 | S | 114.2° | 109.3° |
| C4 | C5 | H2 | 108.3° | 109.5° |
| C4 | C5 | H3 | 108.3° | 109.6° |
| C5 | C4 | H4 | 109.3° | 109.3° |
| N | C1 | H1 | 119.6° | 120.4° |
| N3 | C6 | S | 127.6° | 122.9° |
| N3 | C6 | N2 | 120.9° | 118.5° |
| C5 | S | C6 | 101.0° | 99.0° |
| S | C5 | H2 | 108.3° | 109.5° |
| S | C5 | H3 | 108.3° | 109.5° |
| S | C6 | N2 | 111.4° | 118.5° |
| C6 | N2 | H10 | 120.0° | 120.0° |
| C6 | N2 | H11 | 120.0° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 110.0° |
| H8 | C11 | H9 | 109.5° | 110.4° |
| H10 | N2 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | N4 | C10 | C9 | 0.4° | 0.0° |
| N4 | S1 | C8 | C9 | 0.2° | 0.0° |
| N4 | S1 | C8 | C7 | 179.7° | 179.7° |
| S1 | N4 | C10 | H12 | 179.6° | 179.9° |
| C10 | N4 | S1 | C8 | 0.4° | 0.0° |
| N4 | C10 | C9 | H12 | 180.0° | 179.9° |
| N4 | C10 | C9 | C8 | 0.3° | 0.1° |
| N4 | C10 | C9 | H13 | 179.7° | 179.8° |
| S1 | C8 | C9 | C10 | 0.0° | 0.1° |
| S1 | C8 | C9 | C7 | 179.4° | 179.8° |
| S1 | C8 | C7 | C11 | 46.5° | 82.1° |
| S1 | C8 | C7 | C4 | 66.6° | 29.7° |
| S1 | C8 | C7 | N3 | 163.7° | 157.7° |
| S1 | C8 | C9 | H13 | 180.0° | 179.8° |
| C10 | C9 | C8 | H13 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 179.4° | 179.7° |
| C9 | C8 | C7 | C11 | 134.2° | 98.1° |
| C9 | C8 | C7 | C4 | 112.7° | 150.0° |
| C9 | C8 | C7 | N3 | 17.0° | 22.1° |
| C8 | C9 | C10 | H12 | 179.7° | 180.0° |
| C8 | C7 | C11 | C4 | 117.8° | 117.8° |
| C8 | C7 | C11 | N3 | 117.9° | 121.9° |
| C8 | C7 | C11 | N1 | 151.6° | 155.0° |
| C8 | C7 | C4 | N3 | 124.6° | 126.0° |
| C8 | C7 | C4 | C3 | 162.8° | 154.2° |
| C8 | C7 | C4 | C5 | 75.3° | 84.9° |
| C8 | C7 | N3 | C6 | 101.0° | 119.9° |
| C8 | C7 | C4 | H4 | 47.0° | 36.9° |
| C8 | C7 | C11 | H8 | 33.0° | 36.1° |
| C8 | C7 | C11 | H9 | 89.8° | 86.2° |
| C7 | C8 | C9 | H13 | 0.6° | 0.0° |
| N5 | C12 | C | H7 | 180.0° | 179.9° |
| C12 | N5 | C2 | N1 | 178.3° | 180.0° |
| C12 | N5 | C2 | N | 1.0° | 0.0° |
| N5 | C12 | C | F | 177.7° | 180.0° |
| N5 | C12 | C | C1 | 0.2° | 0.0° |
| C2 | N5 | C12 | C | 0.8° | 0.0° |
| N5 | C2 | N1 | C11 | 1.7° | 0.5° |
| N5 | C2 | N1 | N | 179.4° | 179.9° |
| N5 | C2 | N1 | C3 | 180.0° | 120.2° |
| N5 | C2 | N | C1 | 0.2° | 0.0° |
| C2 | N5 | C12 | H7 | 179.2° | 179.9° |
| C12 | C | F | C1 | 177.8° | 180.0° |
| C12 | C | C1 | N | 1.0° | 0.0° |
| C12 | C | C1 | H1 | 179.0° | 179.8° |
| C7 | C11 | N1 | H8 | 118.6° | 118.8° |
| C7 | C11 | N1 | H9 | 118.6° | 118.8° |
| C11 | C7 | C4 | N3 | 117.1° | 115.7° |
| C7 | C11 | N1 | C2 | 166.9° | 146.5° |
| C7 | C11 | N1 | C3 | 11.6° | 24.3° |
| C11 | C7 | C4 | C3 | 44.5° | 36.0° |
| C11 | C7 | C4 | C5 | 166.4° | 156.8° |
| C11 | C7 | N3 | C6 | 139.3° | 117.9° |
| C11 | C7 | C4 | H4 | 71.3° | 81.3° |
| C7 | C11 | H8 | H9 | 124.0° | 122.3° |
| N1 | C11 | C7 | C4 | 33.9° | 37.2° |
| N1 | C11 | C7 | N3 | 90.4° | 83.1° |
| C11 | N1 | C2 | C3 | 178.3° | 120.7° |
| C11 | N1 | C2 | N | 177.7° | 179.4° |
| C11 | N1 | C3 | C4 | 15.6° | 1.3° |
| C11 | N1 | C3 | H5 | 134.4° | 118.0° |
| C11 | N1 | C3 | H6 | 103.1° | 120.6° |
| N1 | C11 | H8 | H9 | 124.0° | 122.4° |
| C7 | C4 | C3 | N1 | 36.2° | 22.5° |
| C7 | C4 | C3 | C5 | 122.2° | 121.4° |
| C7 | C4 | C3 | H4 | 115.7° | 117.2° |
| C7 | C4 | C5 | H4 | 122.2° | 122.0° |
| C4 | C7 | N3 | C6 | 24.5° | 6.2° |
| C7 | C4 | C5 | S | 53.1° | 65.0° |
| C7 | C4 | C5 | H2 | 67.6° | 54.9° |
| C7 | C4 | C5 | H3 | 173.8° | 174.9° |
| C7 | C4 | C3 | H5 | 154.9° | 141.8° |
| C7 | C4 | C3 | H6 | 82.5° | 96.8° |
| C4 | C7 | C11 | H8 | 84.7° | 81.7° |
| C4 | C7 | C11 | H9 | 152.5° | 156.0° |
| N3 | C7 | C4 | C3 | 72.6° | 79.7° |
| N3 | C7 | C4 | C5 | 49.3° | 41.1° |
| C7 | N3 | C6 | S | 5.5° | 0.5° |
| C7 | N3 | C6 | N2 | 178.9° | 179.5° |
| N3 | C7 | C4 | H4 | 171.5° | 162.9° |
| N3 | C7 | C11 | H8 | 151.0° | 158.0° |
| N3 | C7 | C11 | H9 | 28.2° | 35.7° |
| C2 | N1 | C3 | C4 | 165.9° | 123.4° |
| N1 | C2 | N | C1 | 179.1° | 180.0° |
| C2 | N1 | C3 | H5 | 47.2° | 4.2° |
| C2 | N1 | C3 | H6 | 75.4° | 117.2° |
| C2 | N1 | C11 | H8 | 74.5° | 27.6° |
| C2 | N1 | C11 | H9 | 48.3° | 94.8° |
| N | C2 | N1 | C3 | 0.6° | 59.9° |
| C2 | N | C1 | C | 0.8° | 0.0° |
| C2 | N | C1 | H1 | 179.2° | 179.7° |
| N1 | C3 | C4 | H5 | 118.7° | 119.3° |
| N1 | C3 | C4 | H6 | 118.7° | 119.3° |
| N1 | C3 | C4 | C5 | 158.3° | 144.0° |
| N1 | C3 | C4 | H4 | 79.5° | 94.7° |
| N1 | C3 | H5 | H6 | 123.7° | 121.3° |
| C3 | N1 | C11 | H8 | 107.0° | 94.5° |
| C3 | N1 | C11 | H9 | 130.2° | 143.1° |
| F | C | C1 | N | 176.8° | 180.0° |
| F | C | C1 | H1 | 3.2° | 0.3° |
| F | C | C12 | H7 | 2.3° | 0.0° |
| C | C1 | N | H1 | 180.0° | 179.7° |
| C1 | C | C12 | H7 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 122.3° | 121.5° |
| C3 | C4 | C5 | S | 62.4° | 51.4° |
| C3 | C4 | C5 | H2 | 176.9° | 171.3° |
| C3 | C4 | C5 | H3 | 58.3° | 68.6° |
| C4 | C3 | H5 | H6 | 123.7° | 121.4° |
| C4 | C5 | S | H2 | 120.7° | 119.9° |
| C4 | C5 | S | H3 | 120.7° | 120.0° |
| C4 | C5 | S | C6 | 31.8° | 50.9° |
| C4 | C5 | H2 | H3 | 117.9° | 120.1° |
| C5 | C4 | C3 | H5 | 83.0° | 96.8° |
| C5 | C4 | C3 | H6 | 39.6° | 24.7° |
| N3 | C6 | S | C5 | 8.9° | 20.9° |
| N3 | C6 | S | N2 | 175.9° | 179.9° |
| N3 | C6 | N2 | H10 | 0.0° | 180.0° |
| N3 | C6 | N2 | H11 | 180.0° | 0.1° |
| C5 | S | C6 | N2 | 175.2° | 159.0° |
| S | C5 | H2 | H3 | 117.8° | 120.0° |
| S | C5 | C4 | H4 | 175.3° | 172.9° |
| C6 | S | C5 | H2 | 88.9° | 69.0° |
| C6 | S | C5 | H3 | 152.5° | 171.0° |
| S | C6 | N2 | H10 | 176.3° | 0.0° |
| S | C6 | N2 | H11 | 3.7° | 180.0° |
| C6 | N2 | H10 | H11 | 180.0° | 180.0° |
| H2 | C5 | C4 | H4 | 54.6° | 67.1° |
| H3 | C5 | C4 | H4 | 64.0° | 52.9° |
| H4 | C4 | C3 | H5 | 39.2° | 24.6° |
| H4 | C4 | C3 | H6 | 161.8° | 146.0° |
| H12 | C10 | C9 | H13 | 0.3° | 0.3° |
