N67
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.44Å | |
| O3 | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| O3 | N3 | sing | 1.21Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.39Å | Aromatic |
| N3 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.49Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.34Å | |
| N2 | C6 | sing | 1.35Å | 1.45Å | |
| O2 | C6 | doub | 1.22Å | 1.25Å | |
| C6 | N1 | sing | 1.35Å | 1.44Å | |
| N1 | C5 | sing | 1.46Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| N | C | sing | 1.47Å | 1.45Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| C1 | S | sing | 1.76Å | 1.62Å | |
| C1 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| O | S | doub | 1.42Å | 1.46Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | O3 | 115.3° | 126.7° |
| C10 | C9 | C8 | 135.4° | 126.7° |
| C9 | C10 | H5 | 109.5° | 109.4° |
| C9 | C10 | H6 | 109.4° | 109.5° |
| C9 | C10 | H7 | 109.4° | 109.4° |
| C9 | O3 | N3 | 109.7° | 111.7° |
| O3 | C9 | C8 | 109.2° | 106.6° |
| O3 | N3 | C7 | 108.6° | 111.5° |
| C9 | C8 | C7 | 103.2° | 104.0° |
| C9 | C8 | H4 | 128.4° | 128.0° |
| N3 | C7 | C8 | 109.4° | 106.2° |
| N3 | C7 | N2 | 118.1° | 126.9° |
| C8 | C7 | N2 | 132.3° | 127.0° |
| C7 | C8 | H4 | 128.4° | 128.0° |
| C7 | N2 | C6 | 121.7° | 120.0° |
| C7 | N2 | H14 | 119.1° | 120.0° |
| N2 | C6 | O2 | 119.2° | 120.0° |
| N2 | C6 | N1 | 117.3° | 120.0° |
| C6 | N2 | H14 | 119.2° | 120.0° |
| O2 | C6 | N1 | 123.4° | 120.0° |
| C6 | N1 | C5 | 121.7° | 120.0° |
| C6 | N1 | H1 | 119.1° | 120.0° |
| N1 | C5 | C4 | 112.6° | 109.5° |
| C5 | N1 | H1 | 119.1° | 120.0° |
| N1 | C5 | H2 | 108.7° | 109.5° |
| N1 | C5 | H3 | 108.7° | 109.4° |
| C2 | C3 | C4 | 112.5° | 115.0° |
| C3 | C2 | C1 | 111.3° | 114.9° |
| C3 | C2 | H12 | 124.3° | 122.6° |
| C2 | C3 | H13 | 123.8° | 122.5° |
| C3 | C4 | C5 | 120.6° | 125.2° |
| C3 | C4 | S1 | 113.8° | 109.6° |
| C4 | C3 | H13 | 123.8° | 122.5° |
| C2 | C1 | S | 111.4° | 125.2° |
| C2 | C1 | S1 | 113.5° | 109.6° |
| C1 | C2 | H12 | 124.3° | 122.5° |
| C5 | C4 | S1 | 125.1° | 125.2° |
| C4 | C5 | H2 | 108.7° | 109.5° |
| C4 | C5 | H3 | 108.7° | 109.5° |
| C4 | S1 | C1 | 88.7° | 91.0° |
| C | N | S | 121.6° | 120.0° |
| C | N | H8 | 106.3° | 120.0° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.4° |
| N | C | H11 | 109.5° | 109.5° |
| N | S | C1 | 99.6° | 107.2° |
| N | S | O | 107.7° | 106.4° |
| N | S | O1 | 106.6° | 106.4° |
| S | N | H8 | 106.4° | 120.0° |
| S | C1 | S1 | 135.0° | 125.2° |
| C1 | S | O | 107.7° | 106.4° |
| C1 | S | O1 | 110.8° | 106.4° |
| O | S | O1 | 122.1° | 123.1° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | O3 | C8 | 177.3° | 180.0° |
| C10 | C9 | O3 | N3 | 176.2° | 180.0° |
| C10 | C9 | C8 | C7 | 176.2° | 180.0° |
| C10 | C9 | C8 | H4 | 3.8° | 0.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C9 | O3 | N3 | C7 | 1.5° | 0.0° |
| O3 | C9 | C8 | C7 | 0.4° | 0.0° |
| O3 | C9 | C8 | H4 | 179.6° | 180.0° |
| O3 | C9 | C10 | H5 | 0.0° | 90.0° |
| O3 | C9 | C10 | H6 | 120.0° | 30.0° |
| O3 | C9 | C10 | H7 | 120.0° | 150.0° |
| N3 | O3 | C9 | C8 | 1.1° | 0.0° |
| O3 | N3 | C7 | C8 | 1.2° | 0.0° |
| O3 | N3 | C7 | N2 | 174.4° | 179.9° |
| C9 | C8 | C7 | N3 | 0.5° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | N2 | 174.2° | 179.9° |
| C8 | C9 | C10 | H5 | 176.4° | 90.0° |
| C8 | C9 | C10 | H6 | 63.6° | 150.0° |
| C8 | C9 | C10 | H7 | 56.4° | 30.0° |
| N3 | C7 | C8 | N2 | 174.7° | 179.9° |
| N3 | C7 | N2 | C6 | 178.2° | 180.0° |
| N3 | C7 | C8 | H4 | 179.5° | 180.0° |
| N3 | C7 | N2 | H14 | 1.8° | 0.1° |
| C8 | C7 | N2 | C6 | 3.8° | 0.1° |
| C8 | C7 | N2 | H14 | 176.1° | 180.0° |
| C7 | N2 | C6 | H14 | 180.0° | 179.9° |
| C7 | N2 | C6 | O2 | 7.4° | 0.0° |
| C7 | N2 | C6 | N1 | 176.5° | 180.0° |
| N2 | C7 | C8 | H4 | 5.8° | 0.1° |
| N2 | C6 | O2 | N1 | 175.8° | 180.0° |
| N2 | C6 | N1 | C5 | 178.3° | 180.0° |
| N2 | C6 | N1 | H1 | 1.7° | 0.3° |
| O2 | C6 | N1 | C5 | 2.4° | 0.0° |
| O2 | C6 | N1 | H1 | 177.6° | 179.7° |
| O2 | C6 | N2 | H14 | 172.6° | 179.9° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C5 | C4 | 60.4° | 179.7° |
| C6 | N1 | C5 | H2 | 179.2° | 59.7° |
| C6 | N1 | C5 | H3 | 60.1° | 60.3° |
| N1 | C6 | N2 | H14 | 3.5° | 0.1° |
| N1 | C5 | C4 | C3 | 67.0° | 90.3° |
| N1 | C5 | C4 | H2 | 120.5° | 120.0° |
| N1 | C5 | C4 | H3 | 120.4° | 119.9° |
| N1 | C5 | C4 | S1 | 104.6° | 90.0° |
| N1 | C5 | H2 | H3 | 118.6° | 119.9° |
| C2 | C3 | C4 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 169.0° | 179.8° |
| C2 | C3 | C4 | S1 | 3.5° | 0.0° |
| C3 | C2 | C1 | S | 178.2° | 180.0° |
| C3 | C2 | C1 | S1 | 0.1° | 0.5° |
| C4 | C3 | C2 | C1 | 2.1° | 0.3° |
| C3 | C4 | C5 | S1 | 171.6° | 179.7° |
| C3 | C4 | S1 | C1 | 2.9° | 0.2° |
| C3 | C4 | C5 | H2 | 172.5° | 29.7° |
| C3 | C4 | C5 | H3 | 53.4° | 149.7° |
| C4 | C3 | C2 | H12 | 177.9° | 179.7° |
| C2 | C1 | S1 | C4 | 1.7° | 0.4° |
| C2 | C1 | S | N | 60.3° | 89.5° |
| C2 | C1 | S | S1 | 177.8° | 179.5° |
| C2 | C1 | S | O | 51.9° | 156.9° |
| C2 | C1 | S | O1 | 172.3° | 24.0° |
| C1 | C2 | C3 | H13 | 177.9° | 179.6° |
| C5 | C4 | S1 | C1 | 169.2° | 180.0° |
| C4 | C5 | N1 | H1 | 119.6° | 0.0° |
| C4 | C5 | H2 | H3 | 118.6° | 120.0° |
| C5 | C4 | C3 | H13 | 11.0° | 0.3° |
| C4 | S1 | C1 | S | 176.1° | 180.0° |
| S1 | C4 | C5 | H2 | 15.8° | 150.0° |
| S1 | C4 | C5 | H3 | 134.9° | 30.0° |
| S1 | C4 | C3 | H13 | 176.5° | 179.9° |
| C | N | S | H8 | 121.7° | 179.9° |
| C | N | S | C1 | 90.1° | 65.1° |
| C | N | S | O | 157.8° | 48.5° |
| C | N | S | O1 | 25.2° | 178.6° |
| N | C | H9 | H10 | 120.0° | 119.9° |
| N | C | H9 | H11 | 120.0° | 120.1° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | S | C1 | O | 112.2° | 113.6° |
| N | S | C1 | O1 | 112.0° | 113.5° |
| N | S | C1 | S1 | 117.5° | 90.0° |
| N | S | O | O1 | 123.7° | 122.9° |
| S | N | C | H9 | 180.0° | 180.0° |
| S | N | C | H10 | 60.0° | 60.0° |
| S | N | C | H11 | 60.0° | 60.0° |
| C1 | S | O | O1 | 129.7° | 122.9° |
| C1 | S | N | H8 | 31.6° | 115.0° |
| S | C1 | C2 | H12 | 1.7° | 0.0° |
| S1 | C1 | S | O | 130.2° | 23.6° |
| S1 | C1 | S | O1 | 5.5° | 156.5° |
| S1 | C1 | C2 | H12 | 179.9° | 179.6° |
| O | S | N | H8 | 80.5° | 131.4° |
| O1 | S | N | H8 | 146.8° | 1.5° |
| H1 | N1 | C5 | H2 | 0.8° | 120.0° |
| H1 | N1 | C5 | H3 | 119.9° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | N | C | H9 | 58.3° | 0.1° |
| H8 | N | C | H10 | 61.7° | 120.0° |
| H8 | N | C | H11 | 178.3° | 120.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C2 | C3 | H13 | 2.1° | 0.3° |
