1PN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.77Å | 1.80Å | |
| S1 | C5 | sing | 1.82Å | 1.86Å | |
| C2 | C3 | doub | 1.34Å | 1.34Å | |
| C3 | N4 | sing | 1.39Å | 1.44Å | |
| C3 | C9 | sing | 1.41Å | 1.47Å | |
| N4 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C15 | sing | 1.53Å | 1.46Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C9 | O10 | doub | 1.22Å | 1.19Å | |
| C9 | O11 | sing | 1.35Å | 1.32Å | |
| O11 | C12 | sing | 1.43Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | doub | 1.31Å | 1.20Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C15 | O17 | sing | 1.45Å | 1.45Å | |
| O17 | C18 | sing | 1.34Å | 1.36Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | C20 | sing | 1.51Å | 1.48Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H14A | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 91.8° | 95.0° |
| S1 | C2 | C3 | 112.7° | 107.6° |
| S1 | C2 | H2 | 123.6° | 126.2° |
| S1 | C5 | N4 | 104.0° | 104.0° |
| S1 | C5 | C6 | 118.3° | 110.5° |
| S1 | C5 | H5 | 105.2° | 110.6° |
| C2 | C3 | N4 | 114.2° | 119.3° |
| C2 | C3 | C9 | 124.9° | 120.3° |
| C3 | C2 | H2 | 123.7° | 126.2° |
| N4 | C3 | C9 | 120.9° | 120.4° |
| C3 | N4 | C5 | 115.3° | 114.1° |
| C3 | N4 | HN4 | 107.6° | 122.9° |
| C3 | C9 | O10 | 127.1° | 120.0° |
| C3 | C9 | O11 | 106.5° | 120.0° |
| N4 | C5 | C6 | 101.5° | 110.5° |
| C5 | N4 | HN4 | 107.6° | 123.0° |
| N4 | C5 | H5 | 121.1° | 110.5° |
| C5 | C6 | C7 | 109.6° | 109.5° |
| C5 | C6 | C15 | 107.0° | 109.5° |
| C6 | C5 | H5 | 107.6° | 110.6° |
| C5 | C6 | H6 | 111.4° | 109.4° |
| C7 | C6 | C15 | 110.6° | 109.5° |
| C6 | C7 | O8 | 120.5° | 120.0° |
| C7 | C6 | H6 | 107.8° | 109.5° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C6 | C15 | C16 | 112.5° | 109.5° |
| C6 | C15 | O17 | 106.5° | 109.4° |
| C15 | C6 | H6 | 110.5° | 109.4° |
| C6 | C15 | H15 | 111.6° | 109.5° |
| O8 | C7 | H7 | 119.7° | 120.0° |
| O10 | C9 | O11 | 126.4° | 120.0° |
| C9 | O11 | C12 | 119.6° | 117.0° |
| O11 | C12 | C13 | 114.3° | 109.5° |
| O11 | C12 | H12 | 107.9° | 109.5° |
| O11 | C12 | H12A | 107.9° | 109.5° |
| C12 | C13 | C14 | 129.1° | 120.0° |
| C13 | C12 | H12 | 107.9° | 109.4° |
| C13 | C12 | H12A | 107.9° | 109.5° |
| C12 | C13 | H13 | 115.4° | 120.0° |
| C14 | C13 | H13 | 115.5° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C13 | C14 | H14A | 120.0° | 120.0° |
| C16 | C15 | O17 | 115.2° | 109.4° |
| C16 | C15 | H15 | 102.3° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| C15 | O17 | C18 | 124.2° | 117.0° |
| O17 | C15 | H15 | 108.8° | 109.5° |
| O17 | C18 | O19 | 123.1° | 120.0° |
| O17 | C18 | C20 | 114.3° | 120.0° |
| O19 | C18 | C20 | 122.6° | 120.0° |
| C18 | C20 | H20 | 109.5° | 109.5° |
| C18 | C20 | H20A | 109.4° | 109.5° |
| C18 | C20 | H20B | 109.5° | 109.4° |
| H12 | C12 | H12A | 110.9° | 109.5° |
| H14 | C14 | H14A | 120.0° | 120.0° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H2 | 180.0° | 179.9° |
| S1 | C2 | C3 | N4 | 0.8° | 0.0° |
| S1 | C2 | C3 | C9 | 179.1° | 180.0° |
| C2 | S1 | C5 | N4 | 11.3° | 0.1° |
| C2 | S1 | C5 | C6 | 100.3° | 118.6° |
| C2 | S1 | C5 | H5 | 139.6° | 118.6° |
| C5 | S1 | C2 | C3 | 6.6° | 0.1° |
| S1 | C5 | N4 | C3 | 14.4° | 0.0° |
| S1 | C5 | N4 | C6 | 123.4° | 118.6° |
| S1 | C5 | N4 | H5 | 117.8° | 118.7° |
| S1 | C5 | C6 | H5 | 118.9° | 122.8° |
| S1 | C5 | C6 | C7 | 74.1° | 63.5° |
| S1 | C5 | C6 | C15 | 45.8° | 56.6° |
| C5 | S1 | C2 | H2 | 173.4° | 180.0° |
| S1 | C5 | N4 | HN4 | 134.4° | 180.0° |
| S1 | C5 | C6 | H6 | 166.6° | 176.5° |
| C2 | C3 | N4 | C9 | 179.9° | 180.0° |
| C2 | C3 | N4 | C5 | 10.7° | 0.0° |
| C2 | C3 | C9 | O10 | 179.4° | 180.0° |
| C2 | C3 | C9 | O11 | 1.0° | 0.0° |
| C2 | C3 | N4 | HN4 | 130.7° | 179.9° |
| C3 | N4 | C5 | HN4 | 120.0° | 179.9° |
| C3 | N4 | C5 | C6 | 109.0° | 118.6° |
| N4 | C3 | C9 | O10 | 0.4° | 0.0° |
| N4 | C3 | C9 | O11 | 179.1° | 180.0° |
| N4 | C3 | C2 | H2 | 179.2° | 179.9° |
| C3 | N4 | C5 | H5 | 132.2° | 118.6° |
| C9 | C3 | N4 | C5 | 169.2° | 180.0° |
| C3 | C9 | O10 | O11 | 179.4° | 180.0° |
| C3 | C9 | O11 | C12 | 118.5° | 180.0° |
| C9 | C3 | C2 | H2 | 0.9° | 0.1° |
| C9 | C3 | N4 | HN4 | 49.2° | 0.1° |
| N4 | C5 | C6 | H5 | 128.1° | 122.7° |
| N4 | C5 | C6 | C7 | 38.9° | 51.0° |
| N4 | C5 | C6 | C15 | 158.8° | 171.1° |
| N4 | C5 | C6 | H6 | 80.4° | 69.0° |
| C5 | C6 | C7 | C15 | 117.7° | 120.0° |
| C5 | C6 | C7 | H6 | 121.4° | 120.0° |
| C5 | C6 | C15 | H6 | 121.4° | 119.9° |
| C5 | C6 | C7 | O8 | 71.5° | 120.0° |
| C5 | C6 | C15 | C16 | 169.2° | 59.9° |
| C5 | C6 | C15 | O17 | 42.1° | 60.0° |
| C6 | C5 | N4 | HN4 | 11.0° | 61.5° |
| C5 | C6 | C7 | H7 | 108.5° | 60.0° |
| C5 | C6 | C15 | H15 | 76.5° | 180.0° |
| C7 | C6 | C15 | H6 | 119.3° | 120.0° |
| C6 | C7 | O8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C15 | C16 | 71.5° | 180.0° |
| C7 | C6 | C15 | O17 | 161.4° | 60.0° |
| C7 | C6 | C5 | H5 | 167.0° | 173.7° |
| C7 | C6 | C15 | H15 | 42.8° | 60.0° |
| C15 | C6 | C7 | O8 | 46.1° | 120.0° |
| C6 | C15 | C16 | O17 | 122.3° | 120.0° |
| C6 | C15 | C16 | H15 | 119.9° | 120.0° |
| C6 | C15 | O17 | H15 | 120.4° | 120.0° |
| C6 | C15 | O17 | C18 | 170.5° | 150.0° |
| C15 | C6 | C5 | H5 | 73.1° | 66.2° |
| C15 | C6 | C7 | H7 | 133.9° | 60.0° |
| C6 | C15 | C16 | H16 | 180.0° | 60.0° |
| C6 | C15 | C16 | H16A | 60.0° | 60.0° |
| C6 | C15 | C16 | H16B | 60.0° | 180.0° |
| O8 | C7 | C6 | H6 | 167.0° | 0.0° |
| O10 | C9 | O11 | C12 | 61.0° | 0.0° |
| C9 | O11 | C12 | C13 | 157.6° | 180.0° |
| C9 | O11 | C12 | H12 | 37.5° | 60.0° |
| C9 | O11 | C12 | H12A | 82.4° | 60.0° |
| O11 | C12 | C13 | H12 | 120.0° | 120.0° |
| O11 | C12 | C13 | H12A | 120.0° | 120.0° |
| O11 | C12 | C13 | C14 | 90.1° | 135.0° |
| O11 | C12 | H12 | H12A | 118.0° | 120.0° |
| O11 | C12 | C13 | H13 | 89.9° | 45.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | H12 | H12A | 118.1° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14A | 0.0° | 0.0° |
| C14 | C13 | C12 | H12 | 30.0° | 15.0° |
| C14 | C13 | C12 | H12A | 149.9° | 105.0° |
| C13 | C14 | H14 | H14A | 180.0° | 180.0° |
| C16 | C15 | O17 | H15 | 114.1° | 120.0° |
| C16 | C15 | O17 | C18 | 64.0° | 90.0° |
| C16 | C15 | C6 | H6 | 47.8° | 60.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.1° |
| C15 | O17 | C18 | O19 | 173.3° | 0.1° |
| C15 | O17 | C18 | C20 | 9.6° | 180.0° |
| O17 | C15 | C6 | H6 | 79.3° | 179.9° |
| O17 | C15 | C16 | H16 | 57.7° | 180.0° |
| O17 | C15 | C16 | H16A | 177.6° | 60.0° |
| O17 | C15 | C16 | H16B | 62.3° | 60.0° |
| O17 | C18 | O19 | C20 | 176.9° | 180.0° |
| C18 | O17 | C15 | H15 | 50.1° | 30.0° |
| O17 | C18 | C20 | H20 | 177.1° | 0.0° |
| O17 | C18 | C20 | H20A | 57.1° | 120.0° |
| O17 | C18 | C20 | H20B | 62.9° | 120.0° |
| O19 | C18 | C20 | H20 | 0.0° | 180.0° |
| O19 | C18 | C20 | H20A | 120.0° | 60.0° |
| O19 | C18 | C20 | H20B | 120.0° | 60.0° |
| C18 | C20 | H20 | H20A | 120.0° | 120.0° |
| C18 | C20 | H20 | H20B | 120.0° | 120.0° |
| C18 | C20 | H20A | H20B | 120.0° | 119.9° |
| HN4 | N4 | C5 | H5 | 107.8° | 61.3° |
| H5 | C5 | C6 | H6 | 47.7° | 53.7° |
| H6 | C6 | C7 | H7 | 13.0° | 180.0° |
| H6 | C6 | C15 | H15 | 162.1° | 60.0° |
| H12 | C12 | C13 | H13 | 150.1° | 165.0° |
| H12A | C12 | C13 | H13 | 30.1° | 75.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14A | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 60.1° | 60.0° |
| H15 | C15 | C16 | H16A | 59.9° | 180.0° |
| H15 | C15 | C16 | H16B | 179.9° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| H20 | C20 | H20A | H20B | 120.0° | 120.1° |
