P9M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | N2 | sing | 1.66Å | 1.61Å | |
| S | C11 | sing | 1.76Å | 1.77Å | |
| N2 | C13 | sing | 1.47Å | 1.48Å | |
| C13 | C17 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | C15 | sing | 1.55Å | 1.52Å | |
| C15 | C14 | sing | 1.55Å | 1.52Å | |
| C11 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.49Å | 1.48Å | |
| C5 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| C5 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.43Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | O2 | 119.3° | 123.1° |
| O3 | S | N2 | 107.4° | 106.4° |
| O3 | S | C11 | 107.4° | 106.4° |
| O2 | S | N2 | 107.3° | 106.4° |
| O2 | S | C11 | 106.4° | 106.5° |
| N2 | S | C11 | 108.6° | 107.2° |
| S | N2 | C13 | 120.8° | 120.0° |
| S | N2 | H2 | 106.6° | 120.0° |
| S | C11 | C9 | 123.0° | 120.0° |
| S | C11 | C12 | 116.1° | 119.9° |
| N2 | C13 | C17 | 110.9° | 110.0° |
| N2 | C13 | C14 | 110.8° | 110.1° |
| C13 | N2 | H2 | 106.6° | 120.0° |
| N2 | C13 | H13 | 111.2° | 110.0° |
| C17 | C13 | C14 | 102.6° | 106.6° |
| C13 | C17 | C16 | 104.5° | 106.6° |
| C17 | C13 | H13 | 110.5° | 110.0° |
| C13 | C17 | H171 | 110.7° | 110.1° |
| C13 | C17 | H172 | 110.7° | 110.1° |
| C13 | C14 | C15 | 104.3° | 104.2° |
| C14 | C13 | H13 | 110.6° | 110.1° |
| C13 | C14 | H141 | 110.8° | 110.5° |
| C13 | C14 | H142 | 110.7° | 110.5° |
| C17 | C16 | C15 | 106.4° | 104.2° |
| C16 | C17 | H171 | 110.7° | 110.0° |
| C16 | C17 | H172 | 110.7° | 110.0° |
| C17 | C16 | H161 | 110.2° | 110.6° |
| C17 | C16 | H162 | 110.2° | 110.5° |
| C16 | C15 | C14 | 106.7° | 102.8° |
| C15 | C16 | H161 | 110.2° | 110.5° |
| C15 | C16 | H162 | 110.2° | 110.5° |
| C16 | C15 | H151 | 110.2° | 110.8° |
| C16 | C15 | H152 | 110.1° | 110.8° |
| C15 | C14 | H141 | 110.8° | 110.5° |
| C15 | C14 | H142 | 110.8° | 110.5° |
| C14 | C15 | H151 | 110.2° | 110.8° |
| C14 | C15 | H152 | 110.1° | 110.7° |
| C9 | C11 | C12 | 120.8° | 120.1° |
| C11 | C9 | C10 | 124.7° | 119.9° |
| C11 | C9 | C8 | 116.9° | 120.3° |
| C11 | C12 | C6 | 121.6° | 119.9° |
| C11 | C12 | H12 | 119.2° | 120.1° |
| C10 | C9 | C8 | 118.4° | 119.8° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| C9 | C8 | C7 | 122.3° | 120.1° |
| C9 | C8 | H8 | 118.9° | 120.0° |
| C8 | C7 | C6 | 119.1° | 119.9° |
| C7 | C8 | H8 | 118.8° | 119.9° |
| C8 | C7 | H7 | 120.4° | 120.0° |
| C7 | C6 | C12 | 119.2° | 119.7° |
| C7 | C6 | C5 | 121.7° | 120.1° |
| C6 | C7 | H7 | 120.4° | 120.1° |
| C12 | C6 | C5 | 119.1° | 120.2° |
| C6 | C12 | H12 | 119.2° | 120.0° |
| C6 | C5 | C2 | 128.8° | 128.2° |
| C6 | C5 | C3 | 125.4° | 128.1° |
| C2 | C5 | C3 | 105.7° | 103.7° |
| C5 | C2 | C1 | 129.8° | 126.9° |
| C5 | C2 | N1 | 110.9° | 106.3° |
| C5 | C3 | C4 | 135.0° | 126.9° |
| C5 | C3 | O1 | 109.6° | 106.2° |
| C1 | C2 | N1 | 119.3° | 126.9° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C2 | N1 | O1 | 106.0° | 112.0° |
| C4 | C3 | O1 | 115.4° | 126.9° |
| C3 | C4 | H41C | 109.5° | 109.5° |
| C3 | C4 | H42C | 109.5° | 109.4° |
| C3 | C4 | H43C | 109.4° | 109.5° |
| C3 | O1 | N1 | 107.8° | 111.8° |
| H171 | C17 | H172 | 109.5° | 110.0° |
| H141 | C14 | H142 | 109.4° | 110.6° |
| H161 | C16 | H162 | 109.5° | 110.5° |
| H151 | C15 | H152 | 109.5° | 110.9° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.4° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.4° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | O2 | N2 | 122.4° | 122.8° |
| O3 | S | O2 | C11 | 121.5° | 123.0° |
| O3 | S | N2 | C11 | 115.9° | 113.6° |
| O3 | S | N2 | C13 | 54.1° | 177.3° |
| O3 | S | C11 | C9 | 174.6° | 48.0° |
| O3 | S | C11 | C12 | 5.4° | 131.7° |
| O3 | S | N2 | H2 | 67.5° | 2.7° |
| O2 | S | N2 | C11 | 114.6° | 113.6° |
| O2 | S | N2 | C13 | 176.4° | 49.9° |
| O2 | S | C11 | C9 | 56.5° | 179.1° |
| O2 | S | C11 | C12 | 123.4° | 1.2° |
| O2 | S | N2 | H2 | 62.0° | 130.1° |
| S | N2 | C13 | H2 | 121.6° | 179.9° |
| S | N2 | C13 | C17 | 134.8° | 144.2° |
| S | N2 | C13 | C14 | 112.0° | 98.6° |
| N2 | S | C11 | C9 | 58.7° | 65.5° |
| N2 | S | C11 | C12 | 121.3° | 114.8° |
| S | N2 | C13 | H13 | 11.4° | 22.8° |
| C11 | S | N2 | C13 | 61.8° | 63.7° |
| S | C11 | C9 | C12 | 180.0° | 179.7° |
| S | C11 | C9 | C10 | 0.3° | 0.0° |
| S | C11 | C9 | C8 | 179.7° | 180.0° |
| S | C11 | C12 | C6 | 179.3° | 179.7° |
| C11 | S | N2 | H2 | 176.7° | 116.2° |
| S | C11 | C12 | H12 | 0.7° | 0.0° |
| N2 | C13 | C17 | C14 | 118.3° | 119.3° |
| N2 | C13 | C17 | H13 | 123.8° | 121.3° |
| N2 | C13 | C14 | H13 | 123.8° | 121.4° |
| N2 | C13 | C17 | C16 | 155.7° | 119.3° |
| N2 | C13 | C14 | C15 | 156.5° | 142.9° |
| N2 | C13 | C17 | H171 | 85.1° | 121.4° |
| N2 | C13 | C17 | H172 | 36.5° | 0.1° |
| N2 | C13 | C14 | H141 | 37.3° | 24.2° |
| N2 | C13 | C14 | H142 | 84.3° | 98.5° |
| C17 | C13 | C14 | H13 | 117.8° | 119.3° |
| C13 | C17 | C16 | H171 | 119.2° | 119.3° |
| C13 | C17 | C16 | H172 | 119.2° | 119.3° |
| C13 | C17 | C16 | C15 | 22.5° | 23.6° |
| C17 | C13 | C14 | C15 | 38.1° | 23.6° |
| C17 | C13 | N2 | H2 | 13.2° | 35.9° |
| C13 | C17 | H171 | H172 | 122.3° | 121.5° |
| C17 | C13 | C14 | H141 | 81.1° | 95.0° |
| C17 | C13 | C14 | H142 | 157.3° | 142.3° |
| C13 | C17 | C16 | H161 | 97.0° | 142.3° |
| C13 | C17 | C16 | H162 | 142.0° | 95.1° |
| C14 | C13 | C17 | C16 | 37.4° | 0.0° |
| C13 | C14 | C15 | C16 | 24.5° | 38.0° |
| C13 | C14 | C15 | H141 | 119.2° | 118.7° |
| C13 | C14 | C15 | H142 | 119.2° | 118.7° |
| C14 | C13 | N2 | H2 | 126.5° | 81.3° |
| C14 | C13 | C17 | H171 | 156.6° | 119.3° |
| C14 | C13 | C17 | H172 | 81.8° | 119.3° |
| C13 | C14 | H141 | H142 | 122.4° | 122.6° |
| C13 | C14 | C15 | H151 | 95.0° | 80.4° |
| C13 | C14 | C15 | H152 | 144.1° | 156.3° |
| C17 | C16 | C15 | H161 | 119.5° | 118.7° |
| C17 | C16 | C15 | H162 | 119.5° | 118.7° |
| C17 | C16 | C15 | C14 | 1.2° | 37.9° |
| C16 | C17 | C13 | H13 | 80.5° | 119.4° |
| C16 | C17 | H171 | H172 | 122.3° | 121.3° |
| C17 | C16 | H161 | H162 | 121.4° | 122.7° |
| C17 | C16 | C15 | H151 | 118.4° | 80.4° |
| C17 | C16 | C15 | H152 | 120.7° | 156.2° |
| C16 | C15 | C14 | H151 | 119.6° | 118.3° |
| C16 | C15 | C14 | H152 | 119.5° | 118.3° |
| C15 | C16 | C17 | H171 | 141.7° | 95.7° |
| C15 | C16 | C17 | H172 | 96.7° | 142.9° |
| C16 | C15 | C14 | H141 | 94.6° | 80.7° |
| C16 | C15 | C14 | H142 | 143.7° | 156.6° |
| C15 | C16 | H161 | H162 | 121.4° | 122.6° |
| C16 | C15 | H151 | H152 | 121.3° | 123.4° |
| C15 | C14 | C13 | H13 | 79.8° | 95.7° |
| C15 | C14 | H141 | H142 | 122.4° | 122.6° |
| C14 | C15 | C16 | H161 | 120.7° | 156.7° |
| C14 | C15 | C16 | H162 | 118.3° | 80.7° |
| C14 | C15 | H151 | H152 | 121.3° | 123.3° |
| C11 | C9 | C10 | C8 | 179.9° | 180.0° |
| C11 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C11 | C12 | C6 | 0.6° | 0.6° |
| C9 | C11 | C12 | H12 | 179.4° | 179.7° |
| C11 | C9 | C10 | H101 | 90.0° | 84.3° |
| C11 | C9 | C10 | H102 | 149.9° | 155.7° |
| C11 | C9 | C10 | H103 | 30.0° | 35.7° |
| C11 | C9 | C8 | H8 | 179.9° | 180.0° |
| C12 | C11 | C9 | C10 | 179.7° | 179.7° |
| C12 | C11 | C9 | C8 | 0.2° | 0.3° |
| C11 | C12 | C6 | C7 | 0.9° | 0.6° |
| C11 | C12 | C6 | H12 | 180.0° | 179.7° |
| C11 | C12 | C6 | C5 | 179.2° | 179.7° |
| C10 | C9 | C8 | C7 | 179.8° | 180.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C9 | C8 | H8 | 0.1° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C8 | C9 | C10 | H101 | 90.1° | 95.7° |
| C8 | C9 | C10 | H102 | 30.0° | 24.3° |
| C8 | C9 | C10 | H103 | 150.0° | 144.3° |
| C9 | C8 | C7 | H7 | 179.7° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C12 | 0.7° | 0.3° |
| C8 | C7 | C6 | C5 | 179.0° | 180.0° |
| C7 | C6 | C12 | C5 | 178.3° | 179.7° |
| C7 | C6 | C5 | C2 | 43.1° | 65.0° |
| C7 | C6 | C5 | C3 | 140.2° | 115.4° |
| C7 | C6 | C12 | H12 | 179.1° | 179.7° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C12 | C6 | C5 | C2 | 135.1° | 114.8° |
| C12 | C6 | C5 | C3 | 41.5° | 64.9° |
| C12 | C6 | C7 | H7 | 179.3° | 179.8° |
| C6 | C5 | C2 | C3 | 177.1° | 179.7° |
| C6 | C5 | C2 | C1 | 2.7° | 0.0° |
| C6 | C5 | C2 | N1 | 178.4° | 179.9° |
| C6 | C5 | C3 | C4 | 2.4° | 0.1° |
| C6 | C5 | C3 | O1 | 178.4° | 180.0° |
| C5 | C6 | C12 | H12 | 0.8° | 0.0° |
| C5 | C6 | C7 | H7 | 1.0° | 0.0° |
| C5 | C2 | C1 | N1 | 178.9° | 179.9° |
| C2 | C5 | C3 | C4 | 179.7° | 179.9° |
| C2 | C5 | C3 | O1 | 1.1° | 0.2° |
| C5 | C2 | N1 | O1 | 0.8° | 0.1° |
| C5 | C2 | C1 | H11C | 178.9° | 90.0° |
| C5 | C2 | C1 | H12C | 61.1° | 150.0° |
| C5 | C2 | C1 | H13C | 58.8° | 30.0° |
| C3 | C5 | C2 | C1 | 179.8° | 179.7° |
| C3 | C5 | C2 | N1 | 1.2° | 0.2° |
| C5 | C3 | C4 | O1 | 179.1° | 179.9° |
| C5 | C3 | O1 | N1 | 0.7° | 0.2° |
| C5 | C3 | C4 | H41C | 179.2° | 90.0° |
| C5 | C3 | C4 | H42C | 59.1° | 150.0° |
| C5 | C3 | C4 | H43C | 60.9° | 30.1° |
| C1 | C2 | N1 | O1 | 179.9° | 179.8° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C2 | N1 | O1 | C3 | 0.1° | 0.1° |
| N1 | C2 | C1 | H11C | 0.0° | 89.9° |
| N1 | C2 | C1 | H12C | 120.0° | 30.1° |
| N1 | C2 | C1 | H13C | 120.0° | 150.1° |
| C4 | C3 | O1 | N1 | 180.0° | 179.9° |
| C3 | C4 | H41C | H42C | 120.0° | 120.0° |
| C3 | C4 | H41C | H43C | 120.0° | 120.1° |
| C3 | C4 | H42C | H43C | 120.0° | 119.9° |
| O1 | C3 | C4 | H41C | 0.0° | 89.9° |
| O1 | C3 | C4 | H42C | 120.0° | 30.1° |
| O1 | C3 | C4 | H43C | 120.0° | 150.0° |
| H2 | N2 | C13 | H13 | 110.2° | 157.2° |
| H13 | C13 | C17 | H171 | 38.7° | 0.1° |
| H13 | C13 | C17 | H172 | 160.3° | 121.3° |
| H13 | C13 | C14 | H141 | 161.1° | 145.6° |
| H13 | C13 | C14 | H142 | 39.4° | 22.9° |
| H171 | C17 | C16 | H161 | 22.2° | 22.9° |
| H171 | C17 | C16 | H162 | 98.8° | 145.6° |
| H172 | C17 | C16 | H161 | 143.8° | 98.4° |
| H172 | C17 | C16 | H162 | 22.8° | 24.2° |
| H141 | C14 | C15 | H151 | 145.8° | 161.0° |
| H141 | C14 | C15 | H152 | 24.9° | 37.6° |
| H142 | C14 | C15 | H151 | 24.2° | 38.3° |
| H142 | C14 | C15 | H152 | 96.7° | 85.1° |
| H161 | C16 | C15 | H151 | 1.1° | 38.3° |
| H161 | C16 | C15 | H152 | 119.8° | 85.1° |
| H162 | C16 | C15 | H151 | 122.1° | 160.9° |
| H162 | C16 | C15 | H152 | 1.2° | 37.5° |
| H101 | C10 | H102 | H103 | 119.9° | 119.9° |
| H8 | C8 | C7 | H7 | 0.3° | 0.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.0° |
