67X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | S12 | sing | 1.66Å | 1.59Å | |
| O14 | S12 | doub | 1.42Å | 1.46Å | |
| S12 | O15 | doub | 1.42Å | 1.46Å | |
| S12 | C11 | sing | 1.76Å | 1.79Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C3 | sing | 1.46Å | 1.43Å | |
| C8 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C7 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 1.01Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | S12 | O14 | 108.9° | 106.4° |
| N13 | S12 | O15 | 107.8° | 106.4° |
| N13 | S12 | C11 | 105.9° | 107.2° |
| S12 | N13 | H13 | 109.5° | 120.0° |
| S12 | N13 | H14 | 109.5° | 119.9° |
| O14 | S12 | O15 | 119.5° | 123.2° |
| O14 | S12 | C11 | 104.6° | 106.4° |
| O15 | S12 | C11 | 109.3° | 106.4° |
| S12 | C11 | C10 | 117.0° | 119.8° |
| S12 | C11 | C5 | 121.2° | 119.8° |
| C11 | C10 | C9 | 119.5° | 120.0° |
| C10 | C11 | C5 | 121.8° | 120.4° |
| C11 | C10 | H4 | 120.3° | 120.0° |
| C10 | C9 | C8 | 119.8° | 119.9° |
| C9 | C10 | H4 | 120.3° | 120.0° |
| C10 | C9 | H12 | 120.1° | 120.0° |
| C11 | C5 | N4 | 121.7° | 117.7° |
| C11 | C5 | C6 | 117.4° | 119.4° |
| C9 | C8 | C6 | 119.9° | 120.4° |
| C9 | C8 | H3 | 120.0° | 119.8° |
| C8 | C9 | H12 | 120.1° | 120.0° |
| N4 | C5 | C6 | 120.9° | 123.0° |
| C5 | N4 | C3 | 120.3° | 113.1° |
| C5 | N4 | H11 | 106.7° | 111.0° |
| C5 | C6 | C8 | 121.6° | 119.9° |
| C5 | C6 | C7 | 120.7° | 122.0° |
| N4 | C3 | C2 | 110.8° | 108.7° |
| N4 | C3 | H9 | 109.2° | 109.6° |
| N4 | C3 | H10 | 109.2° | 109.7° |
| C3 | N4 | H11 | 106.7° | 111.1° |
| C8 | C6 | C7 | 117.8° | 118.1° |
| C6 | C8 | H3 | 120.0° | 119.8° |
| C6 | C7 | C2 | 115.2° | 109.6° |
| C6 | C7 | H1 | 108.0° | 109.4° |
| C6 | C7 | H2 | 108.0° | 109.4° |
| C3 | C2 | C7 | 114.3° | 107.9° |
| C3 | C2 | C1 | 108.1° | 109.8° |
| C3 | C2 | H8 | 109.6° | 109.8° |
| C2 | C3 | H9 | 109.1° | 109.6° |
| C2 | C3 | H10 | 109.2° | 109.6° |
| C7 | C2 | C1 | 105.5° | 109.8° |
| C2 | C7 | H1 | 108.0° | 109.4° |
| C2 | C7 | H2 | 108.0° | 109.5° |
| C7 | C2 | H8 | 109.5° | 109.8° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.8° | 109.7° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H9 | C3 | H10 | 109.4° | 109.6° |
| H13 | N13 | H14 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | S12 | O14 | O15 | 124.4° | 123.0° |
| N13 | S12 | O14 | C11 | 112.9° | 114.1° |
| N13 | S12 | O15 | C11 | 114.8° | 114.1° |
| N13 | S12 | C11 | C10 | 2.5° | 115.0° |
| N13 | S12 | C11 | C5 | 176.2° | 65.4° |
| S12 | N13 | H13 | H14 | 120.0° | 180.0° |
| O14 | S12 | O15 | C11 | 120.3° | 123.0° |
| O14 | S12 | C11 | C10 | 117.5° | 131.5° |
| O14 | S12 | C11 | C5 | 61.2° | 48.1° |
| O14 | S12 | N13 | H13 | 180.0° | 113.5° |
| O14 | S12 | N13 | H14 | 60.0° | 66.5° |
| O15 | S12 | C11 | C10 | 113.5° | 1.5° |
| O15 | S12 | C11 | C5 | 67.8° | 179.0° |
| O15 | S12 | N13 | H13 | 49.0° | 113.5° |
| O15 | S12 | N13 | H14 | 169.0° | 66.5° |
| S12 | C11 | C10 | C5 | 178.7° | 179.6° |
| S12 | C11 | C10 | C9 | 179.7° | 180.0° |
| S12 | C11 | C5 | N4 | 0.8° | 0.4° |
| S12 | C11 | C5 | C6 | 179.6° | 179.8° |
| S12 | C11 | C10 | H4 | 0.3° | 0.4° |
| C11 | S12 | N13 | H13 | 68.0° | 0.0° |
| C11 | S12 | N13 | H14 | 52.0° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 0.2° | 0.3° |
| C10 | C11 | C5 | N4 | 179.5° | 180.0° |
| C10 | C11 | C5 | C6 | 0.9° | 0.2° |
| C11 | C10 | C9 | H12 | 179.8° | 179.9° |
| C9 | C10 | C11 | C5 | 0.9° | 0.4° |
| C10 | C9 | C8 | H12 | 180.0° | 179.8° |
| C10 | C9 | C8 | C6 | 0.4° | 0.1° |
| C10 | C9 | C8 | H3 | 179.6° | 180.0° |
| C11 | C5 | N4 | C6 | 179.6° | 179.8° |
| C11 | C5 | N4 | C3 | 160.7° | 160.3° |
| C11 | C5 | C6 | C8 | 0.3° | 0.1° |
| C11 | C5 | C6 | C7 | 179.5° | 179.7° |
| C5 | C11 | C10 | H4 | 179.0° | 180.0° |
| C11 | C5 | N4 | H11 | 39.2° | 34.6° |
| C9 | C8 | C6 | C5 | 0.4° | 0.2° |
| C9 | C8 | C6 | H3 | 180.0° | 180.0° |
| C9 | C8 | C6 | C7 | 179.9° | 179.6° |
| C8 | C9 | C10 | H4 | 179.7° | 179.9° |
| C5 | N4 | C3 | H11 | 121.5° | 125.6° |
| N4 | C5 | C6 | C8 | 179.8° | 179.7° |
| N4 | C5 | C6 | C7 | 0.1° | 0.5° |
| C5 | N4 | C3 | C2 | 42.2° | 53.3° |
| C5 | N4 | C3 | H9 | 78.0° | 173.1° |
| C5 | N4 | C3 | H10 | 162.5° | 66.5° |
| C6 | C5 | N4 | C3 | 18.8° | 20.0° |
| C5 | C6 | C8 | C7 | 179.7° | 179.8° |
| C5 | C6 | C7 | C2 | 7.7° | 15.5° |
| C5 | C6 | C7 | H1 | 128.6° | 135.6° |
| C5 | C6 | C7 | H2 | 113.1° | 104.5° |
| C5 | C6 | C8 | H3 | 179.6° | 179.8° |
| C6 | C5 | N4 | H11 | 140.4° | 145.6° |
| N4 | C3 | C2 | H9 | 120.2° | 119.8° |
| N4 | C3 | C2 | H10 | 120.2° | 119.9° |
| N4 | C3 | C2 | C7 | 48.0° | 68.2° |
| N4 | C3 | C2 | C1 | 165.1° | 172.1° |
| N4 | C3 | C2 | H8 | 75.4° | 51.4° |
| N4 | C3 | H9 | H10 | 119.4° | 120.5° |
| C8 | C6 | C7 | C2 | 172.5° | 164.6° |
| C8 | C6 | C7 | H1 | 51.7° | 44.6° |
| C8 | C6 | C7 | H2 | 66.6° | 75.3° |
| C6 | C8 | C9 | H12 | 179.6° | 179.7° |
| C6 | C7 | C2 | C3 | 32.0° | 47.3° |
| C6 | C7 | C2 | H1 | 120.8° | 120.0° |
| C6 | C7 | C2 | H2 | 120.9° | 120.1° |
| C6 | C7 | C2 | C1 | 150.5° | 166.9° |
| C6 | C7 | H1 | H2 | 117.4° | 119.9° |
| C7 | C6 | C8 | H3 | 0.2° | 0.4° |
| C6 | C7 | C2 | H8 | 91.4° | 72.4° |
| C3 | C2 | C7 | C1 | 118.6° | 119.6° |
| C3 | C2 | C7 | H8 | 123.4° | 119.7° |
| C3 | C2 | C1 | H8 | 119.5° | 120.8° |
| C3 | C2 | C7 | H1 | 152.8° | 167.3° |
| C3 | C2 | C7 | H2 | 88.9° | 72.8° |
| C3 | C2 | C1 | H5 | 180.0° | 58.5° |
| C3 | C2 | C1 | H6 | 60.0° | 61.5° |
| C3 | C2 | C1 | H7 | 60.0° | 178.5° |
| C2 | C3 | H9 | H10 | 119.4° | 120.3° |
| C2 | C3 | N4 | H11 | 163.8° | 178.9° |
| C7 | C2 | C1 | H8 | 117.9° | 120.7° |
| C2 | C7 | H1 | H2 | 117.4° | 119.9° |
| C7 | C2 | C1 | H5 | 57.3° | 60.0° |
| C7 | C2 | C1 | H6 | 62.7° | 180.0° |
| C7 | C2 | C1 | H7 | 177.4° | 60.0° |
| C7 | C2 | C3 | H9 | 72.2° | 172.0° |
| C7 | C2 | C3 | H10 | 168.2° | 51.7° |
| C1 | C2 | C7 | H1 | 88.6° | 73.1° |
| C1 | C2 | C7 | H2 | 29.7° | 46.9° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 44.9° | 52.3° |
| C1 | C2 | C3 | H10 | 74.7° | 68.0° |
| H1 | C7 | C2 | H8 | 29.4° | 47.6° |
| H2 | C7 | C2 | H8 | 147.7° | 167.6° |
| H3 | C8 | C9 | H12 | 0.4° | 0.2° |
| H4 | C10 | C9 | H12 | 0.3° | 0.4° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H8 | 60.6° | 179.3° |
| H6 | C1 | C2 | H8 | 179.4° | 59.2° |
| H7 | C1 | C2 | H8 | 59.5° | 60.8° |
| H8 | C2 | C3 | H9 | 164.4° | 68.4° |
| H8 | C2 | C3 | H10 | 44.8° | 171.3° |
| H9 | C3 | N4 | H11 | 43.6° | 61.3° |
| H10 | C3 | N4 | H11 | 76.0° | 59.1° |
