K1P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N3 | sing | 1.44Å | 1.47Å | |
| C6 | C7 | sing | 1.54Å | 1.56Å | |
| N3 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | sing | 1.46Å | 1.53Å | |
| C7 | N2 | sing | 1.48Å | 1.51Å | |
| C4 | C3 | sing | 1.54Å | 1.51Å | |
| C3 | N2 | sing | 1.44Å | 1.52Å | |
| N2 | C2 | sing | 1.38Å | 1.37Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C1 | sing | 1.31Å | 1.41Å | Aromatic |
| C2 | S | sing | 1.72Å | 1.80Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.47Å | |
| C1 | N | doub | 1.30Å | 1.32Å | Aromatic |
| S | N | sing | 1.70Å | 1.69Å | Aromatic |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C6 | C7 | 111.4° | 112.6° |
| C6 | N3 | C5 | 116.8° | 110.0° |
| C6 | N3 | H1 | 107.6° | 111.1° |
| N3 | C6 | H7 | 109.0° | 108.8° |
| N3 | C6 | H8 | 109.0° | 108.9° |
| C6 | C7 | N2 | 116.7° | 112.8° |
| C7 | C6 | H7 | 109.0° | 108.9° |
| C7 | C6 | H8 | 109.0° | 108.9° |
| C6 | C7 | H9 | 107.6° | 108.9° |
| C6 | C7 | H10 | 107.6° | 108.9° |
| N3 | C5 | C4 | 108.4° | 112.2° |
| C5 | N3 | H1 | 107.6° | 110.9° |
| N3 | C5 | H5 | 109.8° | 108.9° |
| N3 | C5 | H6 | 109.8° | 109.0° |
| C5 | C4 | C3 | 110.3° | 111.9° |
| C5 | C4 | H3 | 109.2° | 109.0° |
| C5 | C4 | H4 | 109.2° | 108.9° |
| C4 | C5 | H5 | 109.8° | 108.9° |
| C4 | C5 | H6 | 109.8° | 109.0° |
| C7 | N2 | C3 | 117.5° | 114.2° |
| C7 | N2 | C2 | 117.9° | 111.0° |
| N2 | C7 | H9 | 107.6° | 108.8° |
| N2 | C7 | H10 | 107.7° | 108.8° |
| C4 | C3 | N2 | 115.5° | 108.6° |
| C3 | C4 | H3 | 109.3° | 109.0° |
| C3 | C4 | H4 | 109.3° | 109.0° |
| C4 | C3 | H14 | 108.0° | 109.6° |
| C4 | C3 | H15 | 108.0° | 109.6° |
| C3 | N2 | C2 | 117.5° | 111.0° |
| N2 | C3 | H14 | 107.9° | 109.6° |
| N2 | C3 | H15 | 107.9° | 109.5° |
| N2 | C2 | N1 | 125.7° | 127.5° |
| N2 | C2 | S | 123.0° | 127.5° |
| C2 | N1 | C1 | 107.9° | 116.8° |
| N1 | C2 | S | 111.3° | 105.0° |
| N1 | C1 | C | 116.7° | 121.1° |
| N1 | C1 | N | 120.4° | 117.9° |
| C2 | S | N | 91.1° | 94.6° |
| C | C1 | N | 122.9° | 121.1° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | N | S | 109.3° | 105.8° |
| H3 | C4 | H4 | 109.5° | 109.0° |
| H5 | C5 | H6 | 109.4° | 108.8° |
| H7 | C6 | H8 | 109.5° | 108.7° |
| H9 | C7 | H10 | 109.5° | 108.7° |
| H11 | C | H12 | 109.4° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C6 | C7 | H7 | 120.3° | 120.8° |
| N3 | C6 | C7 | H8 | 120.3° | 120.9° |
| C6 | N3 | C5 | H1 | 121.0° | 123.3° |
| C6 | N3 | C5 | C4 | 80.6° | 80.3° |
| N3 | C6 | C7 | N2 | 50.9° | 41.6° |
| C6 | N3 | C5 | H5 | 39.2° | 40.4° |
| C6 | N3 | C5 | H6 | 159.5° | 159.0° |
| N3 | C6 | H7 | H8 | 119.1° | 118.5° |
| N3 | C6 | C7 | H9 | 70.2° | 79.2° |
| N3 | C6 | C7 | H10 | 171.9° | 162.5° |
| C7 | C6 | N3 | C5 | 92.9° | 93.9° |
| C6 | C7 | N2 | H9 | 121.0° | 120.9° |
| C6 | C7 | N2 | H10 | 121.1° | 120.9° |
| C6 | C7 | N2 | C3 | 15.8° | 41.9° |
| C6 | C7 | N2 | C2 | 165.6° | 168.3° |
| C7 | C6 | N3 | H1 | 146.0° | 142.8° |
| C7 | C6 | H7 | H8 | 119.1° | 118.5° |
| C6 | C7 | H9 | H10 | 116.7° | 118.4° |
| N3 | C5 | C4 | H5 | 119.8° | 120.7° |
| N3 | C5 | C4 | H6 | 119.9° | 120.8° |
| N3 | C5 | C4 | C3 | 65.5° | 60.8° |
| N3 | C5 | C4 | H3 | 174.3° | 178.6° |
| N3 | C5 | C4 | H4 | 54.6° | 59.7° |
| N3 | C5 | H5 | H6 | 120.5° | 118.7° |
| C5 | N3 | C6 | H7 | 146.8° | 145.3° |
| C5 | N3 | C6 | H8 | 27.3° | 26.9° |
| C5 | C4 | C3 | H3 | 120.1° | 120.6° |
| C5 | C4 | C3 | H4 | 120.1° | 120.5° |
| C5 | C4 | C3 | N2 | 83.9° | 78.6° |
| C4 | C5 | N3 | H1 | 158.3° | 156.4° |
| C5 | C4 | H3 | H4 | 119.6° | 118.8° |
| C4 | C5 | H5 | H6 | 120.5° | 118.7° |
| C5 | C4 | C3 | H14 | 36.9° | 41.1° |
| C5 | C4 | C3 | H15 | 155.2° | 161.7° |
| C7 | N2 | C3 | C4 | 76.8° | 93.4° |
| C7 | N2 | C3 | C2 | 149.9° | 126.4° |
| C7 | N2 | C2 | N1 | 1.5° | 56.0° |
| C7 | N2 | C2 | S | 179.5° | 123.9° |
| N2 | C7 | C6 | H7 | 171.1° | 162.4° |
| N2 | C7 | C6 | H8 | 69.4° | 79.2° |
| N2 | C7 | H9 | H10 | 116.7° | 118.3° |
| C7 | N2 | C3 | H14 | 44.1° | 26.4° |
| C7 | N2 | C3 | H15 | 162.3° | 146.9° |
| C4 | C3 | N2 | H14 | 120.9° | 119.8° |
| C4 | C3 | N2 | H15 | 120.9° | 119.7° |
| C4 | C3 | N2 | C2 | 133.3° | 140.2° |
| C3 | C4 | H3 | H4 | 119.7° | 118.8° |
| C3 | C4 | C5 | H5 | 54.3° | 59.8° |
| C3 | C4 | C5 | H6 | 174.6° | 178.4° |
| C4 | C3 | H14 | H15 | 117.3° | 120.5° |
| C3 | N2 | C2 | N1 | 148.2° | 175.7° |
| C3 | N2 | C2 | S | 30.8° | 4.3° |
| N2 | C3 | C4 | H3 | 156.0° | 160.7° |
| N2 | C3 | C4 | H4 | 36.2° | 41.9° |
| C3 | N2 | C7 | H9 | 136.9° | 162.8° |
| C3 | N2 | C7 | H10 | 105.2° | 79.0° |
| N2 | C3 | H14 | H15 | 117.2° | 120.4° |
| N2 | C2 | N1 | S | 179.1° | 180.0° |
| N2 | C2 | N1 | C1 | 178.9° | 180.0° |
| N2 | C2 | S | N | 178.8° | 180.0° |
| C2 | N2 | C7 | H9 | 73.4° | 70.8° |
| C2 | N2 | C7 | H10 | 44.5° | 47.4° |
| C2 | N2 | C3 | H14 | 105.8° | 100.1° |
| C2 | N2 | C3 | H15 | 12.4° | 20.4° |
| C2 | N1 | C1 | C | 178.8° | 179.9° |
| C2 | N1 | C1 | N | 0.1° | 0.0° |
| N1 | C2 | S | N | 0.3° | 0.0° |
| C1 | N1 | C2 | S | 0.2° | 0.0° |
| N1 | C1 | C | N | 178.8° | 180.0° |
| N1 | C1 | N | S | 0.3° | 0.0° |
| N1 | C1 | C | H11 | 0.0° | 90.0° |
| N1 | C1 | C | H12 | 120.0° | 150.0° |
| N1 | C1 | C | H13 | 120.0° | 30.0° |
| C2 | S | N | C1 | 0.3° | 0.0° |
| C | C1 | N | S | 178.5° | 180.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| N | C1 | C | H11 | 178.8° | 90.0° |
| N | C1 | C | H12 | 61.2° | 30.0° |
| N | C1 | C | H13 | 58.8° | 150.0° |
| H1 | N3 | C5 | H5 | 81.8° | 82.9° |
| H1 | N3 | C5 | H6 | 38.5° | 35.7° |
| H1 | N3 | C6 | H7 | 25.7° | 22.1° |
| H1 | N3 | C6 | H8 | 93.7° | 96.3° |
| H3 | C4 | C5 | H5 | 65.8° | 60.8° |
| H3 | C4 | C5 | H6 | 54.5° | 57.8° |
| H3 | C4 | C3 | H14 | 83.2° | 79.5° |
| H3 | C4 | C3 | H15 | 35.1° | 41.1° |
| H4 | C4 | C5 | H5 | 174.4° | 179.6° |
| H4 | C4 | C5 | H6 | 65.3° | 61.1° |
| H4 | C4 | C3 | H14 | 157.0° | 161.6° |
| H4 | C4 | C3 | H15 | 84.7° | 77.8° |
| H7 | C6 | C7 | H9 | 50.1° | 41.6° |
| H7 | C6 | C7 | H10 | 67.8° | 76.8° |
| H8 | C6 | C7 | H9 | 169.5° | 159.9° |
| H8 | C6 | C7 | H10 | 51.7° | 41.6° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
