PNK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C4 | sing | 1.53Å | 1.56Å | |
| C1 | N2 | sing | 1.46Å | 1.45Å | |
| C2 | O3 | sing | 1.34Å | 1.27Å | |
| C2 | O4 | doub | 1.21Å | 1.25Å | |
| C3 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.49Å | 1.49Å | |
| C4 | S1 | sing | 1.84Å | 1.83Å | |
| C5 | C6 | sing | 1.54Å | 1.59Å | |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | sing | 1.47Å | 1.49Å | |
| C6 | C12 | sing | 1.53Å | 1.52Å | |
| C6 | S1 | sing | 1.84Å | 1.82Å | |
| C6 | C13 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.34Å | 1.25Å | |
| C9 | O2 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| O5 | C14 | doub | 1.21Å | 1.24Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N2 | sing | 1.35Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 113.7° | 109.4° |
| C2 | C1 | N2 | 110.8° | 109.5° |
| C1 | C2 | O3 | 116.8° | 120.0° |
| C1 | C2 | O4 | 117.0° | 120.0° |
| C2 | C1 | H1 | 105.9° | 109.5° |
| C4 | C1 | N2 | 110.7° | 109.5° |
| C1 | C4 | N1 | 107.8° | 111.1° |
| C1 | C4 | S1 | 114.1° | 111.2° |
| C4 | C1 | H1 | 106.1° | 109.4° |
| C1 | C4 | H4 | 106.4° | 111.0° |
| C1 | N2 | C14 | 121.2° | 119.9° |
| N2 | C1 | H1 | 109.3° | 109.5° |
| C1 | N2 | HN2 | 119.4° | 120.0° |
| O3 | C2 | O4 | 126.1° | 120.1° |
| C2 | O3 | HO3 | 109.5° | 116.9° |
| C7 | C3 | C16 | 120.1° | 120.0° |
| C3 | C7 | C8 | 119.7° | 120.0° |
| C7 | C3 | H3 | 119.9° | 120.0° |
| C3 | C7 | H7 | 120.1° | 119.9° |
| C3 | C16 | C11 | 120.1° | 120.0° |
| C3 | C16 | C15 | 119.6° | 120.0° |
| C16 | C3 | H3 | 120.0° | 120.0° |
| N1 | C4 | S1 | 106.1° | 100.9° |
| C4 | N1 | C5 | 110.2° | 111.0° |
| N1 | C4 | H4 | 114.4° | 111.1° |
| C4 | N1 | HN1 | 109.2° | 110.9° |
| C4 | S1 | C6 | 96.6° | 94.9° |
| S1 | C4 | H4 | 108.2° | 111.2° |
| C6 | C5 | C9 | 114.0° | 108.8° |
| C6 | C5 | N1 | 108.4° | 112.9° |
| C5 | C6 | C12 | 109.5° | 110.6° |
| C5 | C6 | S1 | 103.7° | 103.5° |
| C5 | C6 | C13 | 110.9° | 110.6° |
| C6 | C5 | H5 | 108.1° | 108.8° |
| C9 | C5 | N1 | 112.2° | 108.8° |
| C5 | C9 | O1 | 116.4° | 120.0° |
| C5 | C9 | O2 | 117.8° | 120.0° |
| C9 | C5 | H5 | 104.0° | 108.8° |
| N1 | C5 | H5 | 110.0° | 108.7° |
| C5 | N1 | HN1 | 109.2° | 111.0° |
| C12 | C6 | S1 | 110.3° | 110.6° |
| C12 | C6 | C13 | 111.2° | 110.6° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C6 | C12 | H12A | 109.5° | 109.5° |
| C6 | C12 | H12B | 109.5° | 109.5° |
| S1 | C6 | C13 | 111.0° | 110.7° |
| C6 | C13 | H13 | 109.5° | 109.5° |
| C6 | C13 | H13A | 109.5° | 109.5° |
| C6 | C13 | H13B | 109.5° | 109.5° |
| C7 | C8 | C10 | 120.3° | 120.0° |
| C8 | C7 | H7 | 120.1° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C8 | C10 | C11 | 119.7° | 120.0° |
| C10 | C8 | H8 | 119.8° | 120.0° |
| C8 | C10 | H10 | 120.1° | 120.0° |
| O1 | C9 | O2 | 125.7° | 120.0° |
| C9 | O1 | HO1 | 109.5° | 116.9° |
| C10 | C11 | C16 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C16 | C15 | 120.3° | 120.0° |
| C16 | C11 | H11 | 120.0° | 120.0° |
| O5 | C14 | C15 | 121.3° | 120.0° |
| O5 | C14 | N2 | 124.4° | 120.0° |
| C16 | C15 | C14 | 109.9° | 109.5° |
| C16 | C15 | H15 | 109.3° | 109.5° |
| C16 | C15 | H15A | 109.2° | 109.4° |
| C15 | C14 | N2 | 114.3° | 119.9° |
| C14 | C15 | H15 | 109.3° | 109.5° |
| C14 | C15 | H15A | 109.2° | 109.5° |
| C14 | N2 | HN2 | 119.4° | 120.0° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.8° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | N2 | 125.6° | 120.0° |
| C2 | C1 | C4 | H1 | 116.0° | 120.0° |
| C2 | C1 | N2 | H1 | 116.3° | 120.0° |
| C1 | C2 | O3 | O4 | 176.6° | 179.9° |
| C2 | C1 | C4 | N1 | 70.0° | 176.8° |
| C2 | C1 | C4 | S1 | 47.5° | 65.2° |
| C2 | C1 | N2 | C14 | 156.2° | 85.0° |
| C2 | C1 | C4 | H4 | 166.8° | 59.0° |
| C1 | C2 | O3 | HO3 | 176.6° | 180.0° |
| C2 | C1 | N2 | HN2 | 23.8° | 95.0° |
| C4 | C1 | N2 | H1 | 116.5° | 120.0° |
| C4 | C1 | C2 | O3 | 135.8° | 86.8° |
| C4 | C1 | C2 | O4 | 47.3° | 93.2° |
| C1 | C4 | N1 | S1 | 122.6° | 118.0° |
| C1 | C4 | N1 | H4 | 118.2° | 124.1° |
| C1 | C4 | S1 | H4 | 118.3° | 124.2° |
| C1 | C4 | N1 | C5 | 156.0° | 160.4° |
| C1 | C4 | S1 | C6 | 130.8° | 152.5° |
| C4 | C1 | N2 | C14 | 76.6° | 155.0° |
| C1 | C4 | N1 | HN1 | 36.0° | 36.5° |
| C4 | C1 | N2 | HN2 | 103.4° | 25.0° |
| N2 | C1 | C2 | O3 | 10.3° | 153.2° |
| N2 | C1 | C2 | O4 | 172.8° | 26.8° |
| N2 | C1 | C4 | N1 | 164.4° | 63.2° |
| N2 | C1 | C4 | S1 | 78.0° | 174.7° |
| C1 | N2 | C14 | O5 | 0.9° | 0.0° |
| C1 | N2 | C14 | C15 | 179.2° | 180.0° |
| C1 | N2 | C14 | HN2 | 180.0° | 180.0° |
| N2 | C1 | C4 | H4 | 41.2° | 61.0° |
| O3 | C2 | C1 | H1 | 108.1° | 33.1° |
| O4 | C2 | C1 | H1 | 68.8° | 146.8° |
| O4 | C2 | O3 | HO3 | 0.0° | 0.1° |
| C7 | C3 | C16 | H3 | 180.0° | 179.7° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C10 | 0.2° | 0.0° |
| C7 | C3 | C16 | C11 | 0.3° | 0.1° |
| C7 | C3 | C16 | C15 | 179.5° | 180.0° |
| C3 | C7 | C8 | H8 | 179.8° | 179.9° |
| C16 | C3 | C7 | C8 | 0.0° | 0.0° |
| C3 | C16 | C11 | C10 | 0.4° | 0.1° |
| C3 | C16 | C11 | C15 | 179.2° | 179.9° |
| C3 | C16 | C15 | C14 | 112.9° | 90.0° |
| C16 | C3 | C7 | H7 | 180.0° | 180.0° |
| C3 | C16 | C11 | H11 | 179.6° | 180.0° |
| C3 | C16 | C15 | H15 | 127.1° | 150.0° |
| C3 | C16 | C15 | H15A | 6.9° | 30.1° |
| N1 | C4 | S1 | H4 | 123.2° | 117.9° |
| C4 | N1 | C5 | C6 | 42.7° | 31.9° |
| C4 | N1 | C5 | C9 | 84.0° | 89.0° |
| C4 | N1 | C5 | HN1 | 120.0° | 123.9° |
| N1 | C4 | S1 | C6 | 12.2° | 34.6° |
| N1 | C4 | C1 | H1 | 46.0° | 56.8° |
| C4 | N1 | C5 | H5 | 160.7° | 152.7° |
| C4 | S1 | C6 | C5 | 10.3° | 18.3° |
| S1 | C4 | N1 | C5 | 33.4° | 42.4° |
| C4 | S1 | C6 | C12 | 106.9° | 136.8° |
| C4 | S1 | C6 | C13 | 129.4° | 100.2° |
| S1 | C4 | C1 | H1 | 163.5° | 54.7° |
| S1 | C4 | N1 | HN1 | 86.6° | 81.5° |
| C6 | C5 | C9 | N1 | 123.7° | 123.4° |
| C6 | C5 | C9 | H5 | 117.4° | 118.4° |
| C6 | C5 | N1 | H5 | 118.0° | 120.8° |
| C5 | C6 | C12 | S1 | 113.6° | 114.1° |
| C5 | C6 | C12 | C13 | 122.9° | 122.9° |
| C5 | C6 | S1 | C13 | 119.2° | 118.5° |
| C6 | C5 | C9 | O1 | 87.2° | 80.0° |
| C6 | C5 | C9 | O2 | 95.2° | 100.0° |
| C5 | C6 | C12 | H12 | 133.9° | 60.1° |
| C5 | C6 | C12 | H12A | 106.0° | 180.0° |
| C5 | C6 | C12 | H12B | 14.0° | 60.0° |
| C6 | C5 | N1 | HN1 | 77.2° | 92.0° |
| C5 | C6 | C13 | H13 | 31.8° | 59.9° |
| C5 | C6 | C13 | H13A | 151.8° | 180.0° |
| C5 | C6 | C13 | H13B | 88.2° | 60.1° |
| C9 | C5 | N1 | H5 | 115.3° | 118.3° |
| C9 | C5 | C6 | C12 | 147.3° | 124.5° |
| C9 | C5 | C6 | S1 | 95.0° | 117.0° |
| C9 | C5 | C6 | C13 | 24.3° | 1.6° |
| C5 | C9 | O1 | O2 | 177.3° | 180.0° |
| C9 | C5 | N1 | HN1 | 156.0° | 147.1° |
| C5 | C9 | O1 | HO1 | 177.4° | 180.0° |
| N1 | C5 | C6 | C12 | 87.0° | 114.6° |
| N1 | C5 | C6 | S1 | 30.7° | 3.9° |
| N1 | C5 | C6 | C13 | 150.0° | 122.5° |
| N1 | C5 | C9 | O1 | 149.1° | 156.6° |
| N1 | C5 | C9 | O2 | 28.5° | 23.3° |
| C5 | N1 | C4 | H4 | 85.8° | 75.5° |
| C12 | C6 | S1 | C13 | 123.7° | 123.0° |
| C12 | C6 | C5 | H5 | 32.3° | 6.1° |
| C6 | C12 | H12 | H12A | 120.0° | 119.9° |
| C6 | C12 | H12 | H12B | 120.0° | 120.0° |
| C6 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | C6 | C13 | H13 | 153.8° | 177.1° |
| C12 | C6 | C13 | H13A | 86.2° | 57.1° |
| C12 | C6 | C13 | H13B | 33.9° | 62.8° |
| C6 | S1 | C4 | H4 | 111.0° | 83.3° |
| S1 | C6 | C5 | H5 | 150.0° | 124.6° |
| S1 | C6 | C12 | H12 | 112.5° | 174.1° |
| S1 | C6 | C12 | H12A | 7.5° | 65.9° |
| S1 | C6 | C12 | H12B | 127.5° | 54.1° |
| S1 | C6 | C13 | H13 | 83.0° | 54.2° |
| S1 | C6 | C13 | H13A | 37.0° | 65.9° |
| S1 | C6 | C13 | H13B | 157.0° | 174.2° |
| C13 | C6 | C5 | H5 | 90.8° | 116.8° |
| C13 | C6 | C12 | H12 | 11.1° | 62.8° |
| C13 | C6 | C12 | H12A | 131.1° | 57.1° |
| C13 | C6 | C12 | H12B | 108.9° | 177.1° |
| C6 | C13 | H13 | H13A | 120.0° | 120.0° |
| C6 | C13 | H13 | H13B | 120.0° | 120.0° |
| C6 | C13 | H13A | H13B | 120.0° | 120.0° |
| C7 | C8 | C10 | H8 | 180.0° | 179.9° |
| C7 | C8 | C10 | C11 | 0.1° | 0.0° |
| C8 | C7 | C3 | H3 | 180.0° | 179.7° |
| C7 | C8 | C10 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C16 | 0.2° | 0.1° |
| C10 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C10 | C11 | H11 | 179.8° | 180.0° |
| O1 | C9 | C5 | H5 | 30.2° | 38.4° |
| O2 | C9 | C5 | H5 | 147.4° | 141.6° |
| O2 | C9 | O1 | HO1 | 0.0° | 0.1° |
| C10 | C11 | C16 | H11 | 180.0° | 179.9° |
| C10 | C11 | C16 | C15 | 179.6° | 180.0° |
| C11 | C10 | C8 | H8 | 179.9° | 179.9° |
| C11 | C16 | C15 | C14 | 67.9° | 90.0° |
| C11 | C16 | C3 | H3 | 179.7° | 179.7° |
| C16 | C11 | C10 | H10 | 179.8° | 179.9° |
| C11 | C16 | C15 | H15 | 52.1° | 30.1° |
| C11 | C16 | C15 | H15A | 172.3° | 150.0° |
| O5 | C14 | C15 | C16 | 65.8° | 0.0° |
| O5 | C14 | C15 | N2 | 179.9° | 180.0° |
| O5 | C14 | C15 | H15 | 174.2° | 120.0° |
| O5 | C14 | C15 | H15A | 54.1° | 120.0° |
| O5 | C14 | N2 | HN2 | 179.1° | 180.0° |
| C16 | C15 | C14 | H15 | 120.0° | 120.0° |
| C16 | C15 | C14 | H15A | 119.8° | 120.0° |
| C16 | C15 | C14 | N2 | 114.1° | 180.0° |
| C15 | C16 | C3 | H3 | 0.6° | 0.3° |
| C15 | C16 | C11 | H11 | 0.4° | 0.1° |
| C16 | C15 | H15 | H15A | 119.8° | 119.9° |
| C14 | C15 | H15 | H15A | 119.8° | 120.1° |
| C15 | C14 | N2 | HN2 | 0.8° | 0.0° |
| C14 | N2 | C1 | H1 | 39.8° | 35.0° |
| N2 | C14 | C15 | H15 | 5.9° | 60.0° |
| N2 | C14 | C15 | H15A | 126.0° | 60.0° |
| H1 | C1 | C4 | H4 | 77.2° | 179.0° |
| H1 | C1 | N2 | HN2 | 140.2° | 145.0° |
| H3 | C3 | C7 | H7 | 0.0° | 0.3° |
| H4 | C4 | N1 | HN1 | 154.2° | 160.6° |
| H5 | C5 | N1 | HN1 | 40.7° | 28.8° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H8 | C8 | C10 | H10 | 0.1° | 0.1° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.1° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
