P1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | doub | 1.21Å | 1.21Å | |
| C4 | N3 | sing | 1.32Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| N3 | C2 | sing | 1.33Å | 1.33Å | |
| C5 | S1 | sing | 1.83Å | 1.77Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| S1 | C2 | sing | 1.77Å | 1.67Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | O13 | sing | 1.36Å | 1.34Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C17 | sing | 1.51Å | 1.50Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | N3 | 126.2° | 123.1° |
| O4 | C4 | C5 | 123.4° | 123.1° |
| N3 | C4 | C5 | 110.4° | 113.8° |
| C4 | N3 | C2 | 111.6° | 121.3° |
| C4 | N3 | H3 | 124.2° | 119.3° |
| C4 | C5 | S1 | 101.9° | 103.0° |
| C4 | C5 | C6 | 112.8° | 110.7° |
| C4 | C5 | H5 | 115.5° | 110.7° |
| N3 | C2 | S1 | 115.3° | 107.7° |
| N3 | C2 | O2 | 124.1° | 126.2° |
| C2 | N3 | H3 | 124.2° | 119.4° |
| S1 | C5 | C6 | 117.5° | 110.7° |
| C5 | S1 | C2 | 88.3° | 94.3° |
| S1 | C5 | H5 | 110.6° | 110.7° |
| C5 | C6 | C7 | 112.8° | 109.5° |
| C6 | C5 | H5 | 99.2° | 110.8° |
| C5 | C6 | H61C | 108.4° | 109.5° |
| C5 | C6 | H62C | 107.6° | 109.5° |
| S1 | C2 | O2 | 120.6° | 126.1° |
| C6 | C7 | C12 | 118.4° | 119.9° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C7 | C6 | H61C | 108.4° | 109.5° |
| C7 | C6 | H62C | 107.6° | 109.5° |
| C20 | C21 | C22 | 120.5° | 118.5° |
| C21 | C20 | C23 | 120.8° | 120.4° |
| C21 | C20 | C19 | 116.7° | 119.2° |
| C20 | C21 | H21 | 119.7° | 120.8° |
| C21 | C22 | C17 | 120.2° | 119.1° |
| C22 | C21 | H21 | 119.7° | 120.7° |
| C21 | C22 | H22 | 119.9° | 120.4° |
| C12 | C7 | C8 | 120.4° | 120.1° |
| C7 | C12 | C11 | 120.5° | 120.1° |
| C7 | C12 | H12 | 119.7° | 119.9° |
| C7 | C8 | C9 | 119.0° | 120.1° |
| C7 | C8 | H8 | 120.5° | 119.9° |
| C12 | C11 | C10 | 119.3° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| C11 | C10 | O13 | 118.1° | 120.1° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C9 | C10 | O13 | 121.6° | 120.1° |
| C10 | C9 | C8 | 120.5° | 120.0° |
| C10 | C9 | H9 | 119.7° | 119.9° |
| C10 | O13 | C14 | 124.3° | 117.0° |
| C9 | C8 | H8 | 120.5° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| O13 | C14 | C15 | 105.6° | 109.5° |
| O13 | C14 | H141 | 110.8° | 109.5° |
| O13 | C14 | H142 | 111.6° | 109.5° |
| C14 | C15 | C17 | 112.3° | 109.4° |
| C15 | C14 | H141 | 110.8° | 109.5° |
| C15 | C14 | H142 | 111.6° | 109.5° |
| C14 | C15 | H151 | 108.5° | 109.5° |
| C14 | C15 | H152 | 107.9° | 109.5° |
| C15 | C17 | N18 | 117.4° | 119.6° |
| C15 | C17 | C22 | 124.7° | 119.6° |
| C17 | C15 | H151 | 108.5° | 109.5° |
| C17 | C15 | H152 | 107.9° | 109.5° |
| C24 | C23 | C20 | 107.5° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.4° | 109.4° |
| C23 | C24 | H243 | 109.4° | 109.5° |
| C24 | C23 | H231 | 110.2° | 109.5° |
| C24 | C23 | H232 | 110.6° | 109.5° |
| C23 | C20 | C19 | 122.5° | 120.4° |
| C20 | C23 | H231 | 110.1° | 109.5° |
| C20 | C23 | H232 | 110.6° | 109.5° |
| C20 | C19 | N18 | 121.5° | 120.8° |
| C20 | C19 | H19 | 119.2° | 119.6° |
| C19 | N18 | C17 | 123.0° | 121.8° |
| N18 | C19 | H19 | 119.2° | 119.6° |
| N18 | C17 | C22 | 117.9° | 120.8° |
| C17 | C22 | H22 | 119.9° | 120.5° |
| H61C | C6 | H62C | 112.1° | 109.5° |
| H141 | C14 | H142 | 106.5° | 109.5° |
| H151 | C15 | H152 | 111.7° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H243 | 109.6° | 109.5° |
| H231 | C23 | H232 | 108.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | N3 | C5 | 179.2° | 179.7° |
| O4 | C4 | N3 | C2 | 157.2° | 179.9° |
| O4 | C4 | C5 | S1 | 144.0° | 179.9° |
| O4 | C4 | C5 | C6 | 17.1° | 61.7° |
| O4 | C4 | N3 | H3 | 22.8° | 0.1° |
| O4 | C4 | C5 | H5 | 96.1° | 61.6° |
| C4 | N3 | C2 | H3 | 180.0° | 179.9° |
| N3 | C4 | C5 | S1 | 35.2° | 0.3° |
| N3 | C4 | C5 | C6 | 162.1° | 118.6° |
| C4 | N3 | C2 | S1 | 3.5° | 0.1° |
| C4 | N3 | C2 | O2 | 176.3° | 180.0° |
| N3 | C4 | C5 | H5 | 84.7° | 118.1° |
| C5 | C4 | N3 | C2 | 21.9° | 0.3° |
| C4 | C5 | S1 | C6 | 123.8° | 118.4° |
| C4 | C5 | S1 | H5 | 123.4° | 118.4° |
| C4 | C5 | C6 | H5 | 122.8° | 123.3° |
| C4 | C5 | S1 | C2 | 30.1° | 0.2° |
| C4 | C5 | C6 | C7 | 146.3° | 175.0° |
| C5 | C4 | N3 | H3 | 158.1° | 179.8° |
| C4 | C5 | C6 | H61C | 93.7° | 55.0° |
| C4 | C5 | C6 | H62C | 27.8° | 65.0° |
| N3 | C2 | S1 | C5 | 21.8° | 0.0° |
| N3 | C2 | S1 | O2 | 179.8° | 179.9° |
| S1 | C5 | C6 | H5 | 119.1° | 123.2° |
| C5 | S1 | C2 | O2 | 158.1° | 179.8° |
| S1 | C5 | C6 | C7 | 28.2° | 71.4° |
| S1 | C5 | C6 | H61C | 148.2° | 168.6° |
| S1 | C5 | C6 | H62C | 90.3° | 48.6° |
| C6 | C5 | S1 | C2 | 153.9° | 118.5° |
| C5 | C6 | C7 | H61C | 120.0° | 120.0° |
| C5 | C6 | C7 | H62C | 118.5° | 120.0° |
| C5 | C6 | C7 | C12 | 136.4° | 90.0° |
| C5 | C6 | C7 | C8 | 43.9° | 90.3° |
| C5 | C6 | H61C | H62C | 118.6° | 120.0° |
| S1 | C2 | N3 | H3 | 176.5° | 179.9° |
| C2 | S1 | C5 | H5 | 93.2° | 118.2° |
| O2 | C2 | N3 | H3 | 3.7° | 0.1° |
| C6 | C7 | C12 | C8 | 179.7° | 179.7° |
| C6 | C7 | C12 | C11 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 179.5° | 179.7° |
| C7 | C6 | C5 | H5 | 90.9° | 51.8° |
| C7 | C6 | H61C | H62C | 118.7° | 120.0° |
| C6 | C7 | C12 | H12 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 0.5° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C21 | C20 | C23 | C24 | 156.3° | 90.0° |
| C21 | C20 | C23 | C19 | 178.7° | 180.0° |
| C21 | C20 | C19 | N18 | 0.5° | 0.0° |
| C20 | C21 | C22 | C17 | 2.6° | 0.0° |
| C20 | C21 | C22 | H22 | 177.3° | 180.0° |
| C21 | C20 | C23 | H231 | 36.3° | 30.0° |
| C21 | C20 | C23 | H232 | 82.9° | 150.0° |
| C21 | C20 | C19 | H19 | 179.5° | 180.0° |
| C21 | C22 | C17 | C15 | 178.7° | 180.0° |
| C22 | C21 | C20 | C23 | 176.4° | 180.0° |
| C22 | C21 | C20 | C19 | 2.3° | 0.0° |
| C21 | C22 | C17 | N18 | 1.0° | 0.0° |
| C21 | C22 | C17 | H22 | 180.0° | 180.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C7 | C8 | C9 | 0.8° | 0.6° |
| C12 | C7 | C6 | H61C | 103.6° | 30.0° |
| C12 | C7 | C6 | H62C | 17.8° | 150.0° |
| C12 | C7 | C8 | H8 | 179.2° | 179.7° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.3° |
| C7 | C8 | C9 | C10 | 0.4° | 0.6° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C6 | H61C | 76.1° | 149.7° |
| C8 | C7 | C6 | H62C | 162.5° | 29.7° |
| C8 | C7 | C12 | H12 | 179.4° | 179.7° |
| C7 | C8 | C9 | H9 | 179.6° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.1° |
| C12 | C11 | C10 | O13 | 178.3° | 180.0° |
| C11 | C10 | C9 | O13 | 177.8° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.4° |
| C11 | C10 | O13 | C14 | 54.5° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C10 | O13 | C14 | 127.7° | 0.1° |
| C10 | C9 | C8 | H8 | 179.6° | 179.7° |
| C9 | C10 | C11 | H11 | 179.5° | 179.9° |
| O13 | C10 | C9 | C8 | 178.0° | 179.7° |
| C10 | O13 | C14 | C15 | 132.7° | 180.0° |
| O13 | C10 | C11 | H11 | 1.7° | 0.1° |
| O13 | C10 | C9 | H9 | 2.0° | 0.1° |
| C10 | O13 | C14 | H141 | 107.3° | 60.0° |
| C10 | O13 | C14 | H142 | 11.2° | 60.0° |
| O13 | C14 | C15 | H141 | 120.0° | 120.0° |
| O13 | C14 | C15 | H142 | 121.5° | 120.0° |
| O13 | C14 | C15 | C17 | 153.9° | 180.0° |
| O13 | C14 | H141 | H142 | 121.6° | 120.0° |
| O13 | C14 | C15 | H151 | 33.9° | 60.0° |
| O13 | C14 | C15 | H152 | 87.3° | 60.0° |
| C14 | C15 | C17 | H151 | 120.0° | 120.0° |
| C14 | C15 | C17 | H152 | 118.8° | 120.0° |
| C14 | C15 | C17 | N18 | 21.8° | 55.0° |
| C14 | C15 | C17 | C22 | 155.9° | 125.0° |
| C15 | C14 | H141 | H142 | 121.6° | 120.0° |
| C14 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | C17 | N18 | C19 | 177.0° | 180.0° |
| C15 | C17 | N18 | C22 | 177.8° | 180.0° |
| C15 | C17 | C22 | H22 | 1.3° | 0.0° |
| C17 | C15 | C14 | H141 | 86.1° | 60.0° |
| C17 | C15 | C14 | H142 | 32.4° | 60.0° |
| C17 | C15 | H151 | H152 | 118.9° | 120.0° |
| C24 | C23 | C20 | H231 | 120.0° | 120.0° |
| C24 | C23 | C20 | H232 | 120.8° | 120.0° |
| C24 | C23 | C20 | C19 | 25.0° | 90.0° |
| C23 | C24 | H241 | H242 | 120.0° | 119.9° |
| C23 | C24 | H241 | H243 | 119.9° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| C24 | C23 | H231 | H232 | 120.8° | 120.0° |
| C23 | C20 | C19 | N18 | 178.2° | 180.0° |
| C23 | C20 | C21 | H21 | 3.6° | 0.2° |
| C20 | C23 | C24 | H241 | 73.2° | 180.0° |
| C20 | C23 | C24 | H242 | 166.8° | 60.0° |
| C20 | C23 | C24 | H243 | 46.7° | 60.0° |
| C20 | C23 | H231 | H232 | 120.8° | 120.0° |
| C23 | C20 | C19 | H19 | 1.8° | 0.0° |
| C20 | C19 | N18 | H19 | 180.0° | 180.0° |
| C20 | C19 | N18 | C17 | 1.1° | 0.0° |
| C19 | C20 | C21 | H21 | 177.7° | 179.7° |
| C19 | C20 | C23 | H231 | 145.0° | 150.1° |
| C19 | C20 | C23 | H232 | 95.8° | 30.0° |
| C19 | N18 | C17 | C22 | 0.8° | 0.0° |
| N18 | C17 | C22 | H22 | 179.0° | 180.0° |
| N18 | C17 | C15 | H151 | 141.8° | 175.0° |
| N18 | C17 | C15 | H152 | 97.0° | 65.0° |
| C17 | N18 | C19 | H19 | 178.9° | 180.0° |
| C17 | C22 | C21 | H21 | 177.4° | 179.8° |
| C22 | C17 | C15 | H151 | 35.9° | 5.0° |
| C22 | C17 | C15 | H152 | 85.3° | 115.0° |
| H5 | C5 | C6 | H61C | 29.1° | 68.2° |
| H5 | C5 | C6 | H62C | 150.6° | 171.8° |
| H21 | C21 | C22 | H22 | 2.7° | 0.2° |
| H12 | C12 | C11 | H11 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| H141 | C14 | C15 | H151 | 153.9° | 180.0° |
| H141 | C14 | C15 | H152 | 32.7° | 60.0° |
| H142 | C14 | C15 | H151 | 87.6° | 60.0° |
| H142 | C14 | C15 | H152 | 151.2° | NaN° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
| H241 | C24 | C23 | H231 | 166.8° | 60.0° |
| H241 | C24 | C23 | H232 | 47.6° | 60.0° |
| H242 | C24 | C23 | H231 | 46.8° | 59.9° |
| H242 | C24 | C23 | H232 | 72.4° | 180.0° |
| H243 | C24 | C23 | H231 | 73.2° | 180.0° |
| H243 | C24 | C23 | H232 | 167.5° | 60.0° |
