P75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| O | C | doub | 1.22Å | 1.25Å | |
| C1 | C | sing | 1.42Å | 1.46Å | |
| C1 | C3 | doub | 1.35Å | 1.39Å | |
| O4 | C17 | sing | 1.43Å | 1.44Å | |
| C | N5 | sing | 1.35Å | 1.34Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C3 | N | sing | 1.37Å | 1.35Å | |
| N5 | C18 | sing | 1.35Å | 1.34Å | |
| O5 | C16 | sing | 1.44Å | 1.41Å | |
| O5 | C4 | sing | 1.44Å | 1.44Å | |
| N | C18 | sing | 1.35Å | 1.38Å | |
| N | C4 | sing | 1.46Å | 1.47Å | |
| C18 | O6 | doub | 1.22Å | 1.24Å | |
| C16 | C6 | sing | 1.55Å | 1.52Å | |
| C4 | C5 | sing | 1.54Å | 1.50Å | |
| C6 | C5 | sing | 1.55Å | 1.51Å | |
| C6 | N1 | sing | 1.46Å | 1.49Å | |
| N1 | C15 | sing | 1.35Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| C15 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.73Å | |
| N4 | S | sing | 1.66Å | 1.59Å | |
| O3 | S | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 121.0° | 120.5° |
| C2 | C1 | C3 | 123.6° | 120.4° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| O | C | C1 | 123.6° | 120.3° |
| O | C | N5 | 116.9° | 120.3° |
| C | C1 | C3 | 115.3° | 119.1° |
| C1 | C | N5 | 119.5° | 119.4° |
| C1 | C3 | N | 122.5° | 119.7° |
| C1 | C3 | H4 | 118.8° | 120.2° |
| O4 | C17 | C16 | 112.0° | 109.5° |
| O4 | C17 | H12 | 108.8° | 109.5° |
| O4 | C17 | H13 | 108.8° | 109.5° |
| C17 | O4 | H20 | 109.5° | 114.0° |
| C | N5 | C18 | 123.0° | 120.3° |
| C | N5 | H19 | 118.5° | 119.9° |
| C17 | C16 | O5 | 109.9° | 110.7° |
| C17 | C16 | C6 | 114.5° | 110.6° |
| C17 | C16 | H11 | 109.3° | 110.5° |
| C16 | C17 | H12 | 108.8° | 109.4° |
| C16 | C17 | H13 | 108.8° | 109.4° |
| C3 | N | C18 | 120.1° | 120.6° |
| C3 | N | C4 | 122.4° | 119.7° |
| N | C3 | H4 | 118.7° | 120.1° |
| N5 | C18 | N | 119.5° | 120.9° |
| N5 | C18 | O6 | 121.5° | 119.6° |
| C18 | N5 | H19 | 118.5° | 119.8° |
| C16 | O5 | C4 | 110.1° | 107.0° |
| O5 | C16 | C6 | 102.5° | 103.5° |
| O5 | C16 | H11 | 111.0° | 110.6° |
| O5 | C4 | N | 109.0° | 110.0° |
| O5 | C4 | C5 | 108.4° | 107.3° |
| O5 | C4 | H5 | 109.2° | 109.9° |
| C18 | N | C4 | 117.5° | 119.7° |
| N | C18 | O6 | 119.0° | 119.5° |
| N | C4 | C5 | 112.9° | 109.9° |
| N | C4 | H5 | 108.9° | 109.9° |
| C16 | C6 | C5 | 104.7° | 102.1° |
| C16 | C6 | N1 | 111.2° | 110.9° |
| C6 | C16 | H11 | 109.5° | 110.6° |
| C16 | C6 | H14 | 108.4° | 110.9° |
| C4 | C5 | C6 | 100.2° | 104.2° |
| C5 | C4 | H5 | 108.4° | 109.9° |
| C4 | C5 | H6 | 111.7° | 110.5° |
| C4 | C5 | H7 | 111.7° | 110.5° |
| C5 | C6 | N1 | 115.1° | 110.9° |
| C6 | C5 | H6 | 111.7° | 110.5° |
| C6 | C5 | H7 | 111.7° | 110.6° |
| C5 | C6 | H14 | 108.5° | 110.9° |
| C6 | N1 | C15 | 129.0° | 125.9° |
| C6 | N1 | N2 | 119.2° | 125.9° |
| N1 | C6 | H14 | 108.8° | 110.8° |
| C15 | N1 | N2 | 111.8° | 108.3° |
| N1 | C15 | C7 | 107.1° | 106.2° |
| N1 | C15 | H10 | 126.5° | 127.0° |
| N1 | N2 | N3 | 102.4° | 110.2° |
| C15 | C7 | N3 | 106.8° | 106.5° |
| C15 | C7 | C8 | 129.2° | 126.8° |
| C7 | C15 | H10 | 126.5° | 126.9° |
| N2 | N3 | C7 | 111.9° | 108.9° |
| N3 | C7 | C8 | 124.0° | 126.7° |
| C7 | C8 | O1 | 102.4° | 109.4° |
| C7 | C8 | H15 | 111.2° | 109.4° |
| C7 | C8 | H16 | 111.2° | 109.5° |
| C8 | O1 | C9 | 119.0° | 117.0° |
| O1 | C8 | H15 | 111.2° | 109.5° |
| O1 | C8 | H16 | 111.2° | 109.5° |
| O1 | C9 | C14 | 123.5° | 120.1° |
| O1 | C9 | C10 | 116.1° | 120.1° |
| C14 | C9 | C10 | 120.4° | 119.9° |
| C9 | C14 | C13 | 118.5° | 120.0° |
| C9 | C14 | H18 | 120.7° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H8 | 119.8° | 120.0° |
| C14 | C13 | C12 | 122.5° | 120.0° |
| C14 | C13 | H17 | 118.7° | 120.0° |
| C13 | C14 | H18 | 120.8° | 120.0° |
| C10 | C11 | C12 | 121.2° | 120.1° |
| C11 | C10 | H8 | 119.8° | 120.1° |
| C10 | C11 | H9 | 119.4° | 120.0° |
| C13 | C12 | C11 | 117.2° | 120.1° |
| C13 | C12 | S | 122.1° | 119.9° |
| C12 | C13 | H17 | 118.8° | 120.0° |
| C11 | C12 | S | 120.8° | 120.0° |
| C12 | C11 | H9 | 119.4° | 119.9° |
| C12 | S | N4 | 108.5° | 107.2° |
| C12 | S | O3 | 105.1° | 106.4° |
| C12 | S | O2 | 105.8° | 106.4° |
| N4 | S | O3 | 109.5° | 106.4° |
| N4 | S | O2 | 110.7° | 106.4° |
| S | N4 | H21 | 109.5° | 120.0° |
| S | N4 | H22 | 109.5° | 120.0° |
| O3 | S | O2 | 116.7° | 123.2° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 110.4° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H21 | N4 | H22 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | O | 1.8° | 0.2° |
| C2 | C1 | C | C3 | 179.9° | 179.9° |
| C2 | C1 | C | N5 | 179.9° | 179.8° |
| C2 | C1 | C3 | N | 178.5° | 179.8° |
| C1 | C2 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | C3 | H4 | 1.5° | 0.2° |
| O | C | C1 | N5 | 178.1° | 179.9° |
| O | C | C1 | C3 | 178.2° | 180.0° |
| O | C | N5 | C18 | 179.7° | 179.9° |
| O | C | N5 | H19 | 0.3° | 0.1° |
| C | C1 | C3 | N | 1.4° | 0.1° |
| C1 | C | N5 | C18 | 1.5° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 0.1° |
| C | C1 | C2 | H2 | 60.0° | 120.0° |
| C | C1 | C2 | H3 | 60.0° | 119.9° |
| C | C1 | C3 | H4 | 178.6° | 180.0° |
| C1 | C | N5 | H19 | 178.5° | 180.0° |
| C3 | C1 | C | N5 | 0.1° | 0.1° |
| C1 | C3 | N | H4 | 180.0° | 179.9° |
| C1 | C3 | N | C18 | 1.6° | 0.0° |
| C1 | C3 | N | C4 | 180.0° | 179.9° |
| C3 | C1 | C2 | H1 | 0.0° | 179.8° |
| C3 | C1 | C2 | H2 | 120.0° | 59.9° |
| C3 | C1 | C2 | H3 | 120.1° | 60.2° |
| O4 | C17 | C16 | H12 | 120.4° | 120.0° |
| O4 | C17 | C16 | H13 | 120.4° | 120.0° |
| O4 | C17 | C16 | O5 | 60.1° | 70.9° |
| O4 | C17 | C16 | C6 | 54.7° | 175.0° |
| O4 | C17 | C16 | H11 | 177.9° | 52.1° |
| O4 | C17 | H12 | H13 | 118.8° | 120.1° |
| C | N5 | C18 | H19 | 180.0° | 180.0° |
| C | N5 | C18 | N | 1.3° | 0.1° |
| C | N5 | C18 | O6 | 179.4° | 180.0° |
| C17 | C16 | O5 | C6 | 122.2° | 118.6° |
| C17 | C16 | O5 | H11 | 121.0° | 122.9° |
| C17 | C16 | O5 | C4 | 145.8° | 158.7° |
| C17 | C16 | C6 | H11 | 123.1° | 122.8° |
| C17 | C16 | C6 | C5 | 155.7° | 155.7° |
| C17 | C16 | C6 | N1 | 79.4° | 86.1° |
| C16 | C17 | H12 | H13 | 118.8° | 119.9° |
| C17 | C16 | C6 | H14 | 40.1° | 37.5° |
| C16 | C17 | O4 | H20 | 180.0° | 180.0° |
| C3 | N | C18 | N5 | 0.3° | 0.1° |
| C3 | N | C4 | O5 | 39.3° | 127.1° |
| C3 | N | C18 | C4 | 178.5° | 179.9° |
| C3 | N | C18 | O6 | 179.1° | 180.0° |
| C3 | N | C4 | C5 | 81.2° | 115.0° |
| C3 | N | C4 | H5 | 158.3° | 6.0° |
| N5 | C18 | N | O6 | 179.4° | 179.9° |
| N5 | C18 | N | C4 | 178.7° | 180.0° |
| C16 | O5 | C4 | N | 125.0° | 146.0° |
| O5 | C16 | C6 | H11 | 117.9° | 118.5° |
| C16 | O5 | C4 | C5 | 1.8° | 26.5° |
| O5 | C16 | C6 | C5 | 36.8° | 37.0° |
| O5 | C16 | C6 | N1 | 161.6° | 155.2° |
| C16 | O5 | C4 | H5 | 116.2° | 92.9° |
| O5 | C16 | C17 | H12 | 179.5° | 169.1° |
| O5 | C16 | C17 | H13 | 60.3° | 49.2° |
| O5 | C16 | C6 | H14 | 78.9° | 81.2° |
| O5 | C4 | N | C18 | 139.1° | 52.9° |
| O5 | C4 | N | C5 | 120.5° | 117.9° |
| O5 | C4 | N | H5 | 119.1° | 121.1° |
| C4 | O5 | C16 | C6 | 23.6° | 40.1° |
| O5 | C4 | C5 | H5 | 118.5° | 119.4° |
| O5 | C4 | C5 | C6 | 20.8° | 2.0° |
| O5 | C4 | C5 | H6 | 97.7° | 120.7° |
| O5 | C4 | C5 | H7 | 139.3° | 116.8° |
| C4 | O5 | C16 | H11 | 93.2° | 78.4° |
| C18 | N | C4 | C5 | 100.4° | 64.9° |
| C18 | N | C3 | H4 | 178.3° | 180.0° |
| C18 | N | C4 | H5 | 20.1° | 174.0° |
| N | C18 | N5 | H19 | 178.7° | 179.9° |
| C4 | N | C18 | O6 | 0.6° | 0.1° |
| N | C4 | C5 | H5 | 120.7° | 121.1° |
| N | C4 | C5 | C6 | 100.0° | 121.6° |
| C4 | N | C3 | H4 | 0.0° | 0.0° |
| N | C4 | C5 | H6 | 141.5° | 119.7° |
| N | C4 | C5 | H7 | 18.4° | 2.8° |
| O6 | C18 | N5 | H19 | 0.6° | 0.0° |
| C16 | C6 | C5 | C4 | 34.7° | 20.9° |
| C16 | C6 | C5 | N1 | 122.4° | 118.2° |
| C16 | C6 | C5 | H14 | 115.6° | 118.2° |
| C16 | C6 | N1 | H14 | 119.3° | 123.7° |
| C16 | C6 | N1 | C15 | 110.8° | 85.0° |
| C16 | C6 | N1 | N2 | 69.9° | 95.0° |
| C16 | C6 | C5 | H6 | 83.8° | 97.8° |
| C16 | C6 | C5 | H7 | 153.2° | 139.6° |
| C6 | C16 | C17 | H12 | 65.7° | 55.0° |
| C6 | C16 | C17 | H13 | 175.1° | 65.0° |
| C4 | C5 | C6 | H6 | 118.5° | 118.7° |
| C4 | C5 | C6 | H7 | 118.5° | 118.7° |
| C4 | C5 | C6 | N1 | 157.0° | 139.1° |
| C4 | C5 | H6 | H7 | 124.3° | 122.6° |
| C4 | C5 | C6 | H14 | 80.9° | 97.3° |
| C5 | C6 | N1 | H14 | 121.9° | 123.6° |
| C5 | C6 | N1 | C15 | 130.4° | 27.7° |
| C5 | C6 | N1 | N2 | 48.9° | 152.3° |
| C6 | C5 | C4 | H5 | 139.3° | 117.4° |
| C6 | C5 | H6 | H7 | 124.3° | 122.6° |
| C5 | C6 | C16 | H11 | 81.2° | 81.5° |
| C6 | N1 | C15 | N2 | 179.3° | 180.0° |
| C6 | N1 | C15 | C7 | 179.3° | 180.0° |
| C6 | N1 | N2 | N3 | 179.4° | 179.7° |
| N1 | C6 | C5 | H6 | 38.5° | 20.4° |
| N1 | C6 | C5 | H7 | 84.5° | 102.2° |
| C6 | N1 | C15 | H10 | 0.7° | 0.4° |
| N1 | C6 | C16 | H11 | 43.7° | 36.7° |
| N1 | C15 | C7 | H10 | 180.0° | 179.6° |
| C15 | N1 | N2 | N3 | 1.2° | 0.3° |
| N1 | C15 | C7 | N3 | 1.0° | 0.3° |
| N1 | C15 | C7 | C8 | 179.7° | 179.7° |
| C15 | N1 | C6 | H14 | 8.5° | 151.4° |
| N2 | N1 | C15 | C7 | 1.4° | 0.0° |
| N1 | N2 | N3 | C7 | 0.6° | 0.5° |
| N2 | N1 | C15 | H10 | 178.6° | 179.7° |
| N2 | N1 | C6 | H14 | 170.8° | 28.7° |
| C15 | C7 | N3 | N2 | 0.2° | 0.5° |
| C15 | C7 | N3 | C8 | 178.8° | 180.0° |
| C15 | C7 | C8 | O1 | 52.4° | 0.0° |
| C15 | C7 | C8 | H15 | 66.5° | 120.0° |
| C15 | C7 | C8 | H16 | 171.3° | 120.0° |
| N2 | N3 | C7 | C8 | 179.0° | 179.5° |
| N3 | C7 | C8 | O1 | 126.1° | 180.0° |
| N3 | C7 | C15 | H10 | 179.0° | 179.9° |
| N3 | C7 | C8 | H15 | 115.1° | 60.0° |
| N3 | C7 | C8 | H16 | 7.2° | 60.0° |
| C7 | C8 | O1 | H15 | 118.9° | 119.9° |
| C7 | C8 | O1 | H16 | 118.9° | 120.0° |
| C7 | C8 | O1 | C9 | 163.6° | 180.0° |
| C8 | C7 | C15 | H10 | 0.3° | 0.1° |
| C7 | C8 | H15 | H16 | 123.3° | 120.0° |
| C8 | O1 | C9 | C14 | 6.3° | 180.0° |
| C8 | O1 | C9 | C10 | 172.8° | 0.0° |
| O1 | C8 | H15 | H16 | 123.2° | 120.0° |
| O1 | C9 | C14 | C10 | 179.1° | 180.0° |
| O1 | C9 | C14 | C13 | 179.7° | 180.0° |
| O1 | C9 | C10 | C11 | 179.5° | 180.0° |
| O1 | C9 | C10 | H8 | 0.5° | 0.3° |
| C9 | O1 | C8 | H15 | 44.8° | 60.0° |
| C9 | O1 | C8 | H16 | 77.5° | 60.0° |
| O1 | C9 | C14 | H18 | 0.3° | 0.0° |
| C9 | C14 | C13 | H18 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.3° |
| C14 | C9 | C10 | H8 | 179.7° | 179.7° |
| C9 | C14 | C13 | H17 | 179.8° | 179.7° |
| C10 | C9 | C14 | C13 | 0.7° | 0.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C9 | C10 | C11 | H9 | 179.2° | 179.7° |
| C10 | C9 | C14 | H18 | 179.3° | 180.0° |
| C14 | C13 | C12 | H17 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 1.2° | 0.6° |
| C14 | C13 | C12 | S | 178.2° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.6° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | S | 177.8° | 180.0° |
| C13 | C12 | C11 | S | 179.4° | 179.5° |
| C13 | C12 | S | N4 | 45.4° | 89.4° |
| C13 | C12 | S | O3 | 162.5° | 24.1° |
| C13 | C12 | S | O2 | 73.4° | 157.0° |
| C13 | C12 | C11 | H9 | 178.5° | 179.5° |
| C12 | C13 | C14 | H18 | 179.9° | 179.7° |
| C11 | C12 | S | N4 | 135.2° | 90.0° |
| C11 | C12 | S | O3 | 18.1° | 156.5° |
| C11 | C12 | S | O2 | 105.9° | 23.5° |
| C12 | C11 | C10 | H8 | 179.2° | 180.0° |
| C11 | C12 | C13 | H17 | 178.8° | 180.0° |
| C12 | S | N4 | O3 | 114.2° | 113.5° |
| C12 | S | N4 | O2 | 115.7° | 113.6° |
| C12 | S | O3 | O2 | 116.9° | 123.0° |
| S | C12 | C11 | H9 | 2.1° | 0.0° |
| S | C12 | C13 | H17 | 1.8° | 0.5° |
| C12 | S | N4 | H21 | 180.0° | 150.0° |
| C12 | S | N4 | H22 | 60.0° | 30.0° |
| N4 | S | O3 | O2 | 126.8° | 122.9° |
| S | N4 | H21 | H22 | 120.0° | 179.9° |
| O3 | S | N4 | H21 | 65.8° | 36.5° |
| O3 | S | N4 | H22 | 54.2° | 143.5° |
| O2 | S | N4 | H21 | 64.3° | 96.4° |
| O2 | S | N4 | H22 | 175.7° | 83.5° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H5 | C4 | C5 | H6 | 20.8° | 1.3° |
| H5 | C4 | C5 | H7 | 102.3° | 123.9° |
| H6 | C5 | C6 | H14 | 160.6° | 144.0° |
| H7 | C5 | C6 | H14 | 37.6° | 21.4° |
| H8 | C10 | C11 | H9 | 0.8° | 0.0° |
| H11 | C16 | C17 | H12 | 57.5° | 67.9° |
| H11 | C16 | C17 | H13 | 61.7° | 172.2° |
| H11 | C16 | C6 | H14 | 163.2° | 160.3° |
| H12 | C17 | O4 | H20 | 59.6° | 60.1° |
| H13 | C17 | O4 | H20 | 59.6° | 60.0° |
| H17 | C13 | C14 | H18 | 0.1° | 0.2° |
