PN0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.46Å | 1.49Å | |
| N1 | C3 | sing | 1.46Å | 1.49Å | |
| N1 | S2 | sing | 1.66Å | 1.64Å | |
| N3 | C16 | sing | 1.35Å | 1.35Å | |
| N3 | O4 | sing | 1.42Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | S1 | sing | 1.82Å | 1.80Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.72Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.32Å | 1.37Å | Aromatic |
| C15 | C11 | doub | 1.39Å | 1.46Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | S1 | sing | 1.82Å | 1.80Å | |
| C1 | C18 | sing | 1.53Å | 1.55Å | |
| C2 | C16 | sing | 1.51Å | 1.56Å | |
| S2 | O2 | doub | 1.42Å | 1.45Å | |
| S2 | O3 | doub | 1.42Å | 1.45Å | |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | O5 | doub | 1.21Å | 1.24Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 122.9° | 120.7° |
| C2 | N1 | S2 | 117.4° | 119.6° |
| N1 | C2 | C1 | 112.3° | 109.5° |
| N1 | C2 | C16 | 108.9° | 109.5° |
| N1 | C2 | H2 | 109.5° | 109.5° |
| C3 | N1 | S2 | 119.3° | 119.7° |
| N1 | C3 | C4 | 114.9° | 109.5° |
| N1 | C3 | H3 | 107.7° | 109.4° |
| N1 | C3 | H3A | 107.7° | 109.5° |
| N1 | S2 | C5 | 108.4° | 107.2° |
| N1 | S2 | O2 | 107.8° | 106.4° |
| N1 | S2 | O3 | 110.1° | 106.4° |
| C16 | N3 | O4 | 123.2° | 120.0° |
| N3 | C16 | C2 | 115.8° | 120.0° |
| N3 | C16 | O5 | 122.7° | 120.0° |
| C16 | N3 | HN3 | 118.4° | 120.0° |
| O4 | N3 | HN3 | 118.4° | 120.0° |
| N3 | O4 | HO4 | 109.5° | 114.0° |
| C3 | C4 | S1 | 114.6° | 108.8° |
| C3 | C4 | H4 | 107.8° | 109.6° |
| C3 | C4 | H4A | 107.8° | 109.6° |
| C4 | C3 | H3 | 107.7° | 109.4° |
| C4 | C3 | H3A | 107.7° | 109.5° |
| C4 | S1 | C1 | 98.0° | 102.3° |
| S1 | C4 | H4 | 107.8° | 109.6° |
| S1 | C4 | H4A | 107.8° | 109.6° |
| C6 | C5 | C10 | 120.9° | 120.2° |
| C6 | C5 | S2 | 116.8° | 119.9° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C10 | C5 | S2 | 122.3° | 119.9° |
| C5 | C10 | C9 | 118.7° | 120.1° |
| C5 | C10 | H10 | 120.7° | 120.0° |
| C5 | S2 | O2 | 104.7° | 106.4° |
| C5 | S2 | O3 | 110.4° | 106.4° |
| C6 | C7 | C8 | 119.9° | 119.9° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 119.8° | 119.9° |
| C7 | C8 | O1 | 120.4° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| C9 | C8 | O1 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.6° | 119.9° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C8 | O1 | C11 | 128.2° | 118.0° |
| C9 | C10 | H10 | 120.7° | 119.9° |
| C10 | C9 | H9 | 119.7° | 120.1° |
| C12 | C13 | N2 | 122.2° | 120.8° |
| C13 | C12 | C11 | 118.0° | 119.1° |
| C12 | C13 | H13 | 118.9° | 119.6° |
| C13 | C12 | H12 | 121.0° | 120.4° |
| C13 | N2 | C14 | 121.2° | 121.9° |
| N2 | C13 | H13 | 118.9° | 119.6° |
| C11 | C15 | C14 | 117.3° | 119.1° |
| C15 | C11 | O1 | 128.7° | 120.9° |
| C15 | C11 | C12 | 120.3° | 118.3° |
| C11 | C15 | H15 | 121.3° | 120.4° |
| C15 | C14 | N2 | 121.0° | 120.8° |
| C14 | C15 | H15 | 121.4° | 120.5° |
| C15 | C14 | H14 | 119.5° | 119.6° |
| C17 | C1 | C2 | 109.5° | 109.6° |
| C17 | C1 | S1 | 110.0° | 109.6° |
| C17 | C1 | C18 | 105.2° | 109.6° |
| C1 | C17 | H17 | 109.5° | 109.5° |
| C1 | C17 | H17A | 109.5° | 109.5° |
| C1 | C17 | H17B | 109.4° | 109.5° |
| C2 | C1 | S1 | 111.5° | 108.8° |
| C2 | C1 | C18 | 108.4° | 109.6° |
| C1 | C2 | C16 | 113.6° | 109.4° |
| C1 | C2 | H2 | 104.3° | 109.4° |
| S1 | C1 | C18 | 112.1° | 109.7° |
| C1 | C18 | H18 | 109.5° | 109.5° |
| C1 | C18 | H18A | 109.4° | 109.5° |
| C1 | C18 | H18B | 109.4° | 109.5° |
| C2 | C16 | O5 | 121.5° | 120.0° |
| C16 | C2 | H2 | 108.0° | 109.5° |
| O2 | S2 | O3 | 115.1° | 123.1° |
| O1 | C11 | C12 | 111.0° | 120.8° |
| C11 | C12 | H12 | 121.0° | 120.5° |
| N2 | C14 | H14 | 119.5° | 119.6° |
| H4 | C4 | H4A | 111.1° | 109.7° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H3 | C3 | H3A | 111.2° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.4° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | S2 | 173.3° | 179.8° |
| N1 | C2 | C16 | N3 | 118.7° | 91.0° |
| C2 | N1 | C3 | C4 | 40.2° | 65.2° |
| C2 | N1 | S2 | C5 | 69.4° | 86.0° |
| N1 | C2 | C1 | C17 | 178.7° | 62.1° |
| N1 | C2 | C1 | C16 | 124.1° | 120.0° |
| N1 | C2 | C1 | H2 | 118.5° | 120.0° |
| N1 | C2 | C1 | S1 | 56.8° | 57.7° |
| N1 | C2 | C1 | C18 | 67.0° | 177.6° |
| N1 | C2 | C16 | H2 | 118.8° | 120.1° |
| C2 | N1 | S2 | O2 | 177.7° | 160.5° |
| C2 | N1 | S2 | O3 | 51.5° | 27.6° |
| N1 | C2 | C16 | O5 | 60.5° | 88.9° |
| C2 | N1 | C3 | H3 | 79.8° | 174.9° |
| C2 | N1 | C3 | H3A | 160.2° | 54.9° |
| N1 | C3 | C4 | H3 | 120.0° | 119.9° |
| N1 | C3 | C4 | H3A | 120.0° | 120.1° |
| N1 | C3 | C4 | S1 | 47.7° | 57.7° |
| C3 | N1 | S2 | C5 | 104.2° | 94.2° |
| C3 | N1 | C2 | C1 | 44.8° | 65.1° |
| C3 | N1 | C2 | C16 | 81.8° | 174.9° |
| C3 | N1 | S2 | O2 | 8.6° | 19.4° |
| C3 | N1 | S2 | O3 | 134.9° | 152.2° |
| N1 | C3 | C4 | H4 | 167.7° | 62.1° |
| N1 | C3 | C4 | H4A | 72.2° | 177.5° |
| C3 | N1 | C2 | H2 | 160.2° | 54.8° |
| N1 | C3 | H3 | H3A | 117.7° | 120.0° |
| S2 | N1 | C3 | C4 | 146.6° | 114.6° |
| N1 | S2 | C5 | C6 | 57.9° | 80.4° |
| N1 | S2 | C5 | C10 | 121.7° | 99.9° |
| N1 | S2 | C5 | O2 | 114.9° | 113.5° |
| N1 | S2 | C5 | O3 | 120.7° | 113.6° |
| S2 | N1 | C2 | C1 | 141.8° | 114.7° |
| S2 | N1 | C2 | C16 | 91.6° | 5.3° |
| N1 | S2 | O2 | O3 | 123.3° | 122.9° |
| S2 | N1 | C2 | H2 | 26.4° | 125.3° |
| S2 | N1 | C3 | H3 | 93.4° | 5.3° |
| S2 | N1 | C3 | H3A | 26.6° | 125.3° |
| C16 | N3 | O4 | HN3 | 180.0° | 180.0° |
| N3 | C16 | C2 | C1 | 115.4° | 149.0° |
| N3 | C16 | C2 | O5 | 179.2° | 180.0° |
| N3 | C16 | C2 | H2 | 0.1° | 29.0° |
| C16 | N3 | O4 | HO4 | 0.1° | 180.0° |
| O4 | N3 | C16 | C2 | 179.5° | 180.0° |
| O4 | N3 | C16 | O5 | 0.3° | 0.0° |
| C3 | C4 | S1 | H4 | 120.0° | 119.8° |
| C3 | C4 | S1 | H4A | 120.0° | 119.8° |
| C3 | C4 | S1 | C1 | 55.2° | 54.6° |
| C3 | C4 | H4 | H4A | 117.9° | 120.4° |
| C4 | C3 | H3 | H3A | 117.8° | 120.0° |
| C4 | S1 | C1 | C17 | 179.2° | 65.2° |
| C4 | S1 | C1 | C2 | 59.2° | 54.5° |
| C4 | S1 | C1 | C18 | 62.5° | 174.4° |
| S1 | C4 | H4 | H4A | 117.9° | 120.3° |
| S1 | C4 | C3 | H3 | 72.3° | 177.6° |
| S1 | C4 | C3 | H3A | 167.7° | 62.4° |
| C6 | C5 | C10 | S2 | 179.5° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C10 | C9 | 0.2° | 0.0° |
| C6 | C5 | S2 | O2 | 57.0° | 33.1° |
| C6 | C5 | S2 | O3 | 178.5° | 166.1° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C10 | H10 | 179.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C10 | C9 | C8 | 0.4° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C5 | S2 | O2 | 123.4° | 146.6° |
| C10 | C5 | S2 | O3 | 1.0° | 13.7° |
| C10 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C10 | C9 | H9 | 179.6° | 180.0° |
| S2 | C5 | C6 | C7 | 179.5° | 179.7° |
| S2 | C5 | C10 | C9 | 179.7° | 179.7° |
| C5 | S2 | O2 | O3 | 121.4° | 123.0° |
| S2 | C5 | C6 | H6 | 0.6° | 0.3° |
| S2 | C5 | C10 | H10 | 0.3° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | O1 | 179.4° | 180.0° |
| C7 | C8 | C9 | O1 | 179.4° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | O1 | C11 | 141.5° | 77.7° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | O1 | C11 | 39.1° | 102.2° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| O1 | C8 | C9 | C10 | 179.7° | 180.0° |
| C8 | O1 | C11 | C15 | 30.1° | 1.5° |
| C8 | O1 | C11 | C12 | 150.2° | 178.6° |
| O1 | C8 | C7 | H7 | 0.6° | 0.1° |
| O1 | C8 | C9 | H9 | 0.3° | 0.0° |
| C12 | C13 | N2 | H13 | 180.0° | 179.8° |
| C13 | C12 | C11 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | O1 | 179.7° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | N2 | C14 | 0.2° | 0.1° |
| C13 | N2 | C14 | C15 | 0.2° | 0.0° |
| N2 | C13 | C12 | C11 | 0.1° | 0.0° |
| N2 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | N2 | C14 | H14 | 179.7° | 180.0° |
| C11 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C11 | O1 | C12 | 179.7° | 179.9° |
| C11 | C15 | C14 | N2 | 0.1° | 0.1° |
| C15 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C15 | C14 | H14 | 179.9° | 179.9° |
| C14 | C15 | C11 | O1 | 179.7° | 180.0° |
| C14 | C15 | C11 | C12 | 0.0° | 0.1° |
| C15 | C14 | N2 | H14 | 180.0° | 180.0° |
| C17 | C1 | C2 | S1 | 121.9° | 119.8° |
| C17 | C1 | C2 | C18 | 114.3° | 120.3° |
| C17 | C1 | S1 | C18 | 116.7° | 120.4° |
| C17 | C1 | C2 | C16 | 54.6° | 57.9° |
| C1 | C17 | H17 | H17A | 120.0° | 120.1° |
| C1 | C17 | H17 | H17B | 120.0° | 120.0° |
| C1 | C17 | H17A | H17B | 120.0° | 120.0° |
| C17 | C1 | C2 | H2 | 62.8° | 177.9° |
| C17 | C1 | C18 | H18 | 180.0° | 60.0° |
| C17 | C1 | C18 | H18A | 60.0° | 180.0° |
| C17 | C1 | C18 | H18B | 60.0° | 60.0° |
| C2 | C1 | S1 | C18 | 121.7° | 119.9° |
| C1 | C2 | C16 | H2 | 115.2° | 120.0° |
| C1 | C2 | C16 | O5 | 65.5° | 31.0° |
| C2 | C1 | C17 | H17 | 180.0° | 43.7° |
| C2 | C1 | C17 | H17A | 60.0° | 163.8° |
| C2 | C1 | C17 | H17B | 60.0° | 76.2° |
| C2 | C1 | C18 | H18 | 63.0° | 179.7° |
| C2 | C1 | C18 | H18A | 57.1° | 59.8° |
| C2 | C1 | C18 | H18B | 177.1° | 60.3° |
| S1 | C1 | C2 | C16 | 67.3° | 177.6° |
| C1 | S1 | C4 | H4 | 175.2° | 65.3° |
| C1 | S1 | C4 | H4A | 64.8° | 174.4° |
| S1 | C1 | C17 | H17 | 57.2° | 75.6° |
| S1 | C1 | C17 | H17A | 177.1° | 44.5° |
| S1 | C1 | C17 | H17B | 62.8° | 164.5° |
| S1 | C1 | C2 | H2 | 175.3° | 62.4° |
| S1 | C1 | C18 | H18 | 60.5° | 60.3° |
| S1 | C1 | C18 | H18A | 179.5° | 59.6° |
| S1 | C1 | C18 | H18B | 59.5° | 179.7° |
| C18 | C1 | C2 | C16 | 168.9° | 62.4° |
| C18 | C1 | C17 | H17 | 63.7° | 164.0° |
| C18 | C1 | C17 | H17A | 56.3° | 75.9° |
| C18 | C1 | C17 | H17B | 176.3° | 44.0° |
| C18 | C1 | C2 | H2 | 51.5° | 57.6° |
| C1 | C18 | H18 | H18A | 120.0° | 120.0° |
| C1 | C18 | H18 | H18B | 120.0° | 120.1° |
| C1 | C18 | H18A | H18B | 120.0° | 120.1° |
| C2 | C16 | N3 | HN3 | 0.5° | 0.0° |
| O1 | C11 | C15 | H15 | 0.3° | 0.1° |
| O1 | C11 | C12 | H12 | 0.3° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C11 | C15 | H15 | 180.0° | 180.0° |
| C14 | N2 | C13 | H13 | 179.8° | 179.7° |
| N2 | C14 | C15 | H15 | 179.9° | 179.9° |
| O5 | C16 | N3 | HN3 | 179.7° | 180.0° |
| O5 | C16 | C2 | H2 | 179.3° | 151.0° |
| HN3 | N3 | O4 | HO4 | 179.8° | 0.0° |
| H4 | C4 | C3 | H3 | 47.7° | 57.8° |
| H4 | C4 | C3 | H3A | 72.3° | 177.8° |
| H4A | C4 | C3 | H3 | 167.7° | 62.6° |
| H4A | C4 | C3 | H3A | 47.7° | 57.4° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H10 | C10 | C9 | H9 | 0.4° | 0.1° |
| H13 | C13 | C12 | H12 | 0.0° | 0.3° |
| H15 | C15 | C14 | H14 | 0.1° | 0.1° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
