P1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C13 | sing | 1.40Å | 1.34Å | |
| F16 | C13 | sing | 1.40Å | 1.34Å | |
| C13 | F17 | sing | 1.40Å | 1.33Å | |
| C13 | C12 | sing | 1.53Å | 1.57Å | |
| N5 | N4 | sing | 1.29Å | 1.41Å | Aromatic |
| N5 | N6 | doub | 1.29Å | 1.41Å | Aromatic |
| C1 | N4 | sing | 1.46Å | 1.46Å | |
| C1 | B1 | sing | 1.57Å | 1.60Å | |
| C12 | S11 | sing | 1.81Å | 1.71Å | |
| N4 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| N6 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| B1 | O3 | sing | 1.42Å | 1.52Å | |
| B1 | O2 | sing | 1.42Å | 1.44Å | |
| C8 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
| S11 | N10 | sing | 1.66Å | 1.61Å | |
| S11 | O15 | doub | 1.42Å | 1.43Å | |
| S11 | O14 | doub | 1.42Å | 1.45Å | |
| C7 | C9 | sing | 1.51Å | 1.51Å | |
| N10 | C9 | sing | 1.47Å | 1.47Å | |
| O2 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O4 | doub | 1.48Å | 1.52Å | |
| P1 | O5 | sing | 1.61Å | 1.52Å | |
| P1 | O6 | sing | 1.61Å | 1.52Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| O5 | H10 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C13 | F16 | 106.1° | 109.5° |
| F18 | C13 | F17 | 105.0° | 109.5° |
| F18 | C13 | C12 | 111.1° | 109.5° |
| F16 | C13 | F17 | 111.0° | 109.4° |
| F16 | C13 | C12 | 111.8° | 109.4° |
| F17 | C13 | C12 | 111.4° | 109.4° |
| C13 | C12 | S11 | 124.2° | 109.5° |
| C13 | C12 | H1 | 105.7° | 109.5° |
| C13 | C12 | H2 | 105.7° | 109.5° |
| N4 | N5 | N6 | 103.5° | 110.2° |
| N5 | N4 | C1 | 114.3° | 125.9° |
| N5 | N4 | C8 | 112.8° | 108.2° |
| N5 | N6 | C7 | 108.6° | 108.9° |
| N4 | C1 | B1 | 110.9° | 109.5° |
| C1 | N4 | C8 | 133.0° | 125.9° |
| N4 | C1 | H7 | 109.1° | 109.4° |
| N4 | C1 | H8 | 109.1° | 109.5° |
| C1 | B1 | O3 | 110.2° | 120.0° |
| C1 | B1 | O2 | 107.2° | 120.0° |
| B1 | C1 | H7 | 109.1° | 109.5° |
| B1 | C1 | H8 | 109.1° | 109.5° |
| C12 | S11 | N10 | 111.8° | 104.5° |
| C12 | S11 | O15 | 113.9° | 110.6° |
| C12 | S11 | O14 | 110.6° | 110.6° |
| S11 | C12 | H1 | 105.7° | 109.5° |
| S11 | C12 | H2 | 105.7° | 109.4° |
| N4 | C8 | C7 | 105.5° | 106.2° |
| N4 | C8 | H6 | 127.3° | 126.8° |
| N6 | C7 | C8 | 109.6° | 106.5° |
| N6 | C7 | C9 | 125.1° | 126.8° |
| O3 | B1 | O2 | 115.0° | 120.0° |
| B1 | O3 | H9 | 109.5° | 114.0° |
| B1 | O2 | P1 | 131.8° | 114.0° |
| C8 | C7 | C9 | 125.3° | 126.7° |
| C7 | C8 | H6 | 127.3° | 127.0° |
| N10 | S11 | O15 | 108.1° | 104.2° |
| N10 | S11 | O14 | 106.2° | 104.3° |
| S11 | N10 | C9 | 109.6° | 120.0° |
| S11 | N10 | H3 | 109.4° | 120.0° |
| O15 | S11 | O14 | 105.7° | 121.0° |
| C7 | C9 | N10 | 104.4° | 109.4° |
| C7 | C9 | H4 | 110.7° | 109.5° |
| C7 | C9 | H5 | 110.8° | 109.4° |
| C9 | N10 | H3 | 109.4° | 120.0° |
| N10 | C9 | H4 | 110.7° | 109.4° |
| N10 | C9 | H5 | 110.7° | 109.5° |
| O2 | P1 | O4 | 108.3° | 109.5° |
| O2 | P1 | O5 | 111.8° | 109.5° |
| O2 | P1 | O6 | 109.5° | 109.5° |
| O4 | P1 | O5 | 113.0° | 109.5° |
| O4 | P1 | O6 | 104.9° | 109.5° |
| O5 | P1 | O6 | 109.0° | 109.5° |
| P1 | O5 | H10 | 109.5° | 114.0° |
| P1 | O6 | H11 | 109.5° | 114.0° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C13 | F16 | F17 | 113.6° | 120.0° |
| F18 | C13 | F16 | C12 | 121.3° | 120.0° |
| F18 | C13 | F17 | C12 | 120.4° | 120.0° |
| F18 | C13 | C12 | S11 | 179.2° | 60.0° |
| F18 | C13 | C12 | H1 | 58.7° | 180.0° |
| F18 | C13 | C12 | H2 | 57.2° | 60.0° |
| F16 | C13 | F17 | C12 | 125.3° | 119.9° |
| F16 | C13 | C12 | S11 | 62.4° | 60.0° |
| F16 | C13 | C12 | H1 | 59.7° | 60.0° |
| F16 | C13 | C12 | H2 | 175.6° | 180.0° |
| F17 | C13 | C12 | S11 | 62.5° | 180.0° |
| F17 | C13 | C12 | H1 | 175.5° | 60.0° |
| F17 | C13 | C12 | H2 | 59.5° | 60.0° |
| C13 | C12 | S11 | H1 | 122.0° | 120.1° |
| C13 | C12 | S11 | H2 | 122.0° | 120.0° |
| C13 | C12 | S11 | N10 | 17.7° | 180.0° |
| C13 | C12 | S11 | O15 | 105.2° | 68.4° |
| C13 | C12 | S11 | O14 | 135.9° | 68.4° |
| C13 | C12 | H1 | H2 | 113.3° | 120.0° |
| N5 | N4 | C1 | C8 | 179.7° | 179.7° |
| N5 | N4 | C1 | B1 | 170.6° | 90.0° |
| N4 | N5 | N6 | C7 | 0.5° | 0.0° |
| N5 | N4 | C8 | C7 | 0.5° | 0.4° |
| N5 | N4 | C8 | H6 | 179.5° | 179.7° |
| N5 | N4 | C1 | H7 | 69.2° | 150.0° |
| N5 | N4 | C1 | H8 | 50.4° | 30.0° |
| N6 | N5 | N4 | C1 | 179.8° | 180.0° |
| N6 | N5 | N4 | C8 | 0.0° | 0.3° |
| N5 | N6 | C7 | C8 | 0.8° | 0.3° |
| N5 | N6 | C7 | C9 | 179.3° | 180.0° |
| N4 | C1 | B1 | H7 | 120.2° | 120.0° |
| N4 | C1 | B1 | H8 | 120.2° | 120.0° |
| N4 | C1 | B1 | O3 | 58.4° | 0.0° |
| N4 | C1 | B1 | O2 | 67.4° | 180.0° |
| C1 | N4 | C8 | C7 | 179.3° | 179.9° |
| C1 | N4 | C8 | H6 | 0.8° | 0.0° |
| N4 | C1 | H7 | H8 | 119.3° | 120.0° |
| B1 | C1 | N4 | C8 | 9.1° | 89.6° |
| C1 | B1 | O3 | O2 | 121.3° | 180.0° |
| C1 | B1 | O2 | P1 | 160.9° | 180.0° |
| B1 | C1 | H7 | H8 | 119.3° | 120.0° |
| C1 | B1 | O3 | H9 | 180.0° | 180.0° |
| C12 | S11 | N10 | O15 | 126.2° | 116.1° |
| C12 | S11 | N10 | O14 | 120.8° | 116.1° |
| C12 | S11 | O15 | O14 | 121.7° | 131.6° |
| C12 | S11 | N10 | C9 | 125.9° | 65.0° |
| S11 | C12 | H1 | H2 | 113.4° | 119.9° |
| C12 | S11 | N10 | H3 | 5.9° | 115.0° |
| N4 | C8 | C7 | N6 | 0.8° | 0.4° |
| N4 | C8 | C7 | H6 | 180.0° | 179.8° |
| N4 | C8 | C7 | C9 | 179.3° | 179.9° |
| C8 | N4 | C1 | H7 | 111.1° | 30.4° |
| C8 | N4 | C1 | H8 | 129.3° | 150.3° |
| N6 | C7 | C8 | C9 | 178.5° | 179.7° |
| N6 | C7 | C9 | N10 | 46.1° | 85.0° |
| N6 | C7 | C9 | H4 | 165.3° | 155.1° |
| N6 | C7 | C9 | H5 | 73.0° | 35.0° |
| N6 | C7 | C8 | H6 | 179.2° | 179.7° |
| O3 | B1 | O2 | P1 | 38.0° | 0.0° |
| O3 | B1 | C1 | H7 | 61.8° | 120.0° |
| O3 | B1 | C1 | H8 | 178.6° | 120.0° |
| B1 | O2 | P1 | O4 | 98.7° | 60.0° |
| B1 | O2 | P1 | O5 | 26.4° | 180.0° |
| B1 | O2 | P1 | O6 | 147.4° | 60.0° |
| O2 | B1 | C1 | H7 | 172.4° | 60.0° |
| O2 | B1 | C1 | H8 | 52.8° | 60.0° |
| O2 | B1 | O3 | H9 | 58.7° | 0.0° |
| C8 | C7 | C9 | N10 | 132.1° | 94.7° |
| C8 | C7 | C9 | H4 | 12.9° | 25.3° |
| C8 | C7 | C9 | H5 | 108.7° | 145.3° |
| N10 | S11 | O15 | O14 | 113.4° | 116.7° |
| S11 | N10 | C9 | C7 | 105.0° | 165.0° |
| S11 | N10 | C9 | H3 | 120.0° | 180.0° |
| N10 | S11 | C12 | H1 | 104.3° | 59.9° |
| N10 | S11 | C12 | H2 | 139.7° | 60.0° |
| S11 | N10 | C9 | H4 | 14.2° | 75.0° |
| S11 | N10 | C9 | H5 | 135.8° | 45.0° |
| O15 | S11 | N10 | C9 | 0.3° | 178.9° |
| O15 | S11 | C12 | H1 | 132.8° | 51.6° |
| O15 | S11 | C12 | H2 | 16.8° | 171.6° |
| O15 | S11 | N10 | H3 | 120.3° | 1.1° |
| O14 | S11 | N10 | C9 | 113.3° | 51.1° |
| O14 | S11 | C12 | H1 | 13.9° | 171.6° |
| O14 | S11 | C12 | H2 | 102.1° | 51.6° |
| O14 | S11 | N10 | H3 | 126.7° | 128.9° |
| C7 | C9 | N10 | H4 | 119.2° | 120.0° |
| C7 | C9 | N10 | H5 | 119.2° | 119.9° |
| C7 | C9 | N10 | H3 | 15.0° | 15.0° |
| C7 | C9 | H4 | H5 | 122.4° | 120.0° |
| C9 | C7 | C8 | H6 | 0.7° | 0.0° |
| N10 | C9 | H4 | H5 | 122.3° | 120.0° |
| O2 | P1 | O4 | O5 | 124.5° | 120.0° |
| O2 | P1 | O4 | O6 | 116.8° | 120.0° |
| O2 | P1 | O5 | O6 | 121.2° | 120.0° |
| O2 | P1 | O5 | H10 | 122.5° | 180.0° |
| O2 | P1 | O6 | H11 | 116.1° | 60.0° |
| O4 | P1 | O5 | O6 | 116.3° | 120.0° |
| O4 | P1 | O5 | H10 | 0.0° | 60.0° |
| O4 | P1 | O6 | H11 | 0.0° | 180.0° |
| O5 | P1 | O6 | H11 | 121.3° | 60.0° |
| O6 | P1 | O5 | H10 | 116.3° | 60.0° |
| H3 | N10 | C9 | H4 | 134.2° | 105.0° |
| H3 | N10 | C9 | H5 | 104.2° | 135.0° |
