C1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | S1 | sing | 1.81Å | 1.72Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| S1 | C6 | sing | 1.76Å | 1.62Å | |
| C6 | N1 | doub | 1.30Å | 1.28Å | |
| C6 | N2 | sing | 1.38Å | 1.42Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | C7 | sing | 1.38Å | 1.44Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C7 | N3 | doub | 1.30Å | 1.31Å | |
| C7 | N4 | sing | 1.37Å | 1.40Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | S2 | sing | 1.81Å | 1.80Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| S2 | C13 | sing | 1.76Å | 1.61Å | |
| C13 | N5 | doub | 1.30Å | 1.43Å | |
| C13 | N6 | sing | 1.38Å | 1.47Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N6 | C14 | sing | 1.38Å | 1.28Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C14 | N7 | doub | 1.30Å | 1.28Å | |
| C14 | N8 | sing | 1.37Å | 1.19Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N8 | HN81 | sing | 0.97Å | 1.00Å | |
| N8 | HN82 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 116.4° | 120.0° |
| C1 | C2 | C11 | 123.2° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C3 | C2 | C11 | 120.3° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C2 | C3 | H31 | 120.5° | 120.0° |
| C2 | C11 | C10 | 117.6° | 120.0° |
| C2 | C11 | C12 | 120.6° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | C8 | 119.9° | 120.0° |
| C4 | C3 | H31 | 120.4° | 120.0° |
| C5 | C4 | C8 | 120.2° | 120.0° |
| C4 | C5 | S1 | 99.4° | 109.4° |
| C4 | C5 | H51 | 113.0° | 109.5° |
| C4 | C5 | H52 | 113.0° | 109.5° |
| C4 | C8 | C9 | 119.8° | 120.0° |
| C4 | C8 | C10 | 120.2° | 120.0° |
| S1 | C5 | H51 | 113.0° | 109.5° |
| S1 | C5 | H52 | 113.0° | 109.4° |
| C5 | S1 | C6 | 103.3° | 100.0° |
| H51 | C5 | H52 | 105.8° | 109.5° |
| S1 | C6 | N1 | 118.5° | 120.0° |
| S1 | C6 | N2 | 119.2° | 120.0° |
| N1 | C6 | N2 | 122.2° | 120.0° |
| C6 | N1 | HN1 | 112.0° | 120.0° |
| C6 | N2 | C7 | 116.4° | 120.0° |
| C6 | N2 | HN2 | 121.8° | 119.9° |
| C7 | N2 | HN2 | 121.8° | 120.0° |
| N2 | C7 | N3 | 120.5° | 120.0° |
| N2 | C7 | N4 | 122.2° | 120.0° |
| N3 | C7 | N4 | 117.2° | 120.0° |
| C7 | N3 | HN3 | 112.0° | 120.0° |
| C7 | N4 | HN41 | 120.0° | 120.0° |
| C7 | N4 | HN42 | 120.0° | 120.0° |
| HN41 | N4 | HN42 | 120.0° | 120.0° |
| C9 | C8 | C10 | 120.0° | 120.0° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H92 | 109.4° | 109.5° |
| C8 | C9 | H93 | 109.5° | 109.5° |
| C8 | C10 | C11 | 122.7° | 120.0° |
| C8 | C10 | H10 | 118.7° | 120.0° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| C11 | C10 | H10 | 118.7° | 120.0° |
| C10 | C11 | C12 | 121.7° | 120.0° |
| C11 | C12 | S2 | 103.2° | 109.5° |
| C11 | C12 | H121 | 111.6° | 109.4° |
| C11 | C12 | H122 | 111.6° | 109.5° |
| S2 | C12 | H121 | 111.6° | 109.5° |
| S2 | C12 | H122 | 111.6° | 109.4° |
| C12 | S2 | C13 | 110.3° | 100.0° |
| H121 | C12 | H122 | 107.2° | 109.5° |
| S2 | C13 | N5 | 119.5° | 120.0° |
| S2 | C13 | N6 | 126.8° | 120.0° |
| N5 | C13 | N6 | 113.7° | 120.0° |
| C13 | N5 | HN5 | 112.0° | 120.0° |
| C13 | N6 | C14 | 130.7° | 120.0° |
| C13 | N6 | HN6 | 114.7° | 120.0° |
| C14 | N6 | HN6 | 114.6° | 120.0° |
| N6 | C14 | N7 | 112.3° | 120.0° |
| N6 | C14 | N8 | 127.8° | 120.0° |
| N7 | C14 | N8 | 120.0° | 120.0° |
| C14 | N7 | HN7 | 112.0° | 120.0° |
| C14 | N8 | HN81 | 120.0° | 120.1° |
| C14 | N8 | HN82 | 120.0° | 120.0° |
| HN81 | N8 | HN82 | 120.0° | 120.0° |
| H1 | C1 | H20 | 109.5° | 109.5° |
| H1 | C1 | H21 | 109.4° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C11 | 176.6° | 179.8° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C11 | C10 | 177.5° | 179.8° |
| C1 | C2 | C11 | C12 | 0.8° | 0.1° |
| C2 | C1 | H1 | H20 | 120.0° | 120.0° |
| C2 | C1 | H1 | H21 | 120.0° | 120.0° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H31 | 0.4° | 0.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.9° | 179.9° |
| C2 | C3 | C4 | C8 | 0.1° | 0.0° |
| C3 | C2 | C11 | C10 | 6.1° | 0.4° |
| C3 | C2 | C11 | C12 | 177.1° | 179.7° |
| C3 | C2 | C1 | H1 | 88.5° | 90.0° |
| C3 | C2 | C1 | H20 | 151.5° | 150.0° |
| C3 | C2 | C1 | H21 | 31.5° | 30.0° |
| C11 | C2 | C3 | C4 | 3.0° | 0.2° |
| C2 | C11 | C10 | C8 | 6.3° | 0.4° |
| C2 | C11 | C10 | C12 | 176.7° | 179.9° |
| C2 | C11 | C10 | H10 | 173.7° | 179.8° |
| C2 | C11 | C12 | S2 | 81.0° | 90.0° |
| C2 | C11 | C12 | H121 | 159.0° | 150.0° |
| C2 | C11 | C12 | H122 | 39.0° | 29.9° |
| C11 | C2 | C1 | H1 | 88.0° | 90.2° |
| C11 | C2 | C1 | H20 | 32.0° | 29.8° |
| C11 | C2 | C1 | H21 | 152.0° | 149.7° |
| C11 | C2 | C3 | H31 | 177.0° | 179.8° |
| C3 | C4 | C5 | C8 | 180.0° | 180.0° |
| C3 | C4 | C5 | S1 | 122.9° | 90.0° |
| C3 | C4 | C5 | H51 | 2.9° | 150.0° |
| C3 | C4 | C5 | H52 | 117.2° | 29.9° |
| C3 | C4 | C8 | C9 | 180.0° | 180.0° |
| C3 | C4 | C8 | C10 | 0.0° | 0.0° |
| C4 | C5 | S1 | H51 | 120.0° | 120.0° |
| C4 | C5 | S1 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 124.1° | 120.0° |
| C4 | C5 | S1 | C6 | 178.1° | 180.0° |
| C5 | C4 | C8 | C9 | 0.0° | 0.1° |
| C5 | C4 | C8 | C10 | 180.0° | 180.0° |
| C5 | C4 | C3 | H31 | 0.1° | 0.0° |
| C8 | C4 | C5 | S1 | 57.2° | 90.0° |
| C8 | C4 | C5 | H51 | 177.2° | 30.0° |
| C8 | C4 | C5 | H52 | 62.8° | 150.0° |
| C4 | C8 | C9 | C10 | 180.0° | 180.0° |
| C4 | C8 | C9 | H91 | 90.0° | 90.0° |
| C4 | C8 | C9 | H92 | 150.0° | 150.0° |
| C4 | C8 | C9 | H93 | 30.0° | 30.0° |
| C4 | C8 | C10 | C11 | 3.4° | 0.2° |
| C4 | C8 | C10 | H10 | 176.7° | 180.0° |
| C8 | C4 | C3 | H31 | 179.9° | 180.0° |
| S1 | C5 | H51 | H52 | 124.0° | 120.0° |
| C5 | S1 | C6 | N1 | 20.9° | 0.0° |
| C5 | S1 | C6 | N2 | 162.5° | 180.0° |
| H51 | C5 | S1 | C6 | 58.1° | 60.0° |
| H52 | C5 | S1 | C6 | 61.9° | 60.0° |
| S1 | C6 | N1 | N2 | 176.5° | 180.0° |
| S1 | C6 | N1 | HN1 | 176.5° | 175.0° |
| S1 | C6 | N2 | C7 | 170.1° | 5.6° |
| S1 | C6 | N2 | HN2 | 10.0° | 174.4° |
| N1 | C6 | N2 | C7 | 13.5° | 174.4° |
| N1 | C6 | N2 | HN2 | 166.5° | 5.6° |
| N2 | C6 | N1 | HN1 | 0.0° | 5.0° |
| C6 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C6 | N2 | C7 | N3 | 140.7° | 5.6° |
| C6 | N2 | C7 | N4 | 34.4° | 174.4° |
| N2 | C7 | N3 | N4 | 175.3° | 179.9° |
| N2 | C7 | N3 | HN3 | 175.3° | 180.0° |
| N2 | C7 | N4 | HN41 | 175.2° | 0.0° |
| N2 | C7 | N4 | HN42 | 4.8° | 180.0° |
| HN2 | N2 | C7 | N3 | 39.3° | 174.4° |
| HN2 | N2 | C7 | N4 | 145.6° | 5.5° |
| N3 | C7 | N4 | HN41 | 0.0° | 179.9° |
| N3 | C7 | N4 | HN42 | 180.0° | 0.0° |
| N4 | C7 | N3 | HN3 | 0.0° | 0.1° |
| C7 | N4 | HN41 | HN42 | 180.0° | 180.0° |
| C8 | C9 | H91 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H93 | 120.0° | 120.1° |
| C8 | C9 | H92 | H93 | 120.0° | 120.1° |
| C9 | C8 | C10 | C11 | 176.7° | 179.8° |
| C9 | C8 | C10 | H10 | 3.3° | 0.0° |
| C10 | C8 | C9 | H91 | 90.0° | 89.9° |
| C10 | C8 | C9 | H92 | 30.0° | 30.0° |
| C10 | C8 | C9 | H93 | 150.0° | 150.0° |
| C8 | C10 | C11 | H10 | 180.0° | 179.8° |
| C8 | C10 | C11 | C12 | 177.0° | 179.7° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| C10 | C11 | C12 | S2 | 102.4° | 89.8° |
| C10 | C11 | C12 | H121 | 17.6° | 30.2° |
| C10 | C11 | C12 | H122 | 137.6° | 150.2° |
| H10 | C10 | C11 | C12 | 3.0° | 0.1° |
| C11 | C12 | S2 | H121 | 120.0° | 120.0° |
| C11 | C12 | S2 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 122.6° | 120.0° |
| C11 | C12 | S2 | C13 | 163.0° | 180.0° |
| S2 | C12 | H121 | H122 | 122.5° | 120.0° |
| C12 | S2 | C13 | N5 | 13.8° | 0.0° |
| C12 | S2 | C13 | N6 | 165.0° | 180.0° |
| H121 | C12 | S2 | C13 | 42.9° | 60.0° |
| H122 | C12 | S2 | C13 | 77.0° | 60.0° |
| S2 | C13 | N5 | N6 | 178.9° | 180.0° |
| S2 | C13 | N5 | HN5 | 178.9° | 175.0° |
| S2 | C13 | N6 | C14 | 12.2° | 5.6° |
| S2 | C13 | N6 | HN6 | 167.8° | 174.3° |
| N5 | C13 | N6 | C14 | 168.9° | 174.4° |
| N5 | C13 | N6 | HN6 | 11.1° | 5.6° |
| N6 | C13 | N5 | HN5 | 0.0° | 5.0° |
| C13 | N6 | C14 | HN6 | 180.0° | 179.9° |
| C13 | N6 | C14 | N7 | 11.0° | 5.6° |
| C13 | N6 | C14 | N8 | 168.1° | 174.5° |
| N6 | C14 | N7 | N8 | 179.2° | 179.9° |
| N6 | C14 | N7 | HN7 | 179.2° | 179.9° |
| N6 | C14 | N8 | HN81 | 179.1° | 0.1° |
| N6 | C14 | N8 | HN82 | 0.9° | 179.9° |
| HN6 | N6 | C14 | N7 | 169.0° | 174.5° |
| HN6 | N6 | C14 | N8 | 11.9° | 5.5° |
| N7 | C14 | N8 | HN81 | 0.0° | 180.0° |
| N7 | C14 | N8 | HN82 | 180.0° | 0.0° |
| N8 | C14 | N7 | HN7 | 0.0° | 0.0° |
| C14 | N8 | HN81 | HN82 | 180.0° | 180.0° |
| H1 | C1 | H20 | H21 | 120.0° | 120.0° |
