P9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | N3 | sing | 1.66Å | 1.62Å | |
| S | C5 | sing | 1.76Å | 1.75Å | |
| N3 | C14 | sing | 1.47Å | 1.48Å | |
| N3 | C11 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | O4 | sing | 1.43Å | 1.40Å | |
| O4 | C12 | sing | 1.43Å | 1.41Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.40Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| N2 | C10 | sing | 1.34Å | 1.38Å | |
| C10 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | N1 | sing | 1.34Å | 1.35Å | |
| N1 | C1 | sing | 1.46Å | 1.47Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | O2 | 116.5° | 123.2° |
| O3 | S | N3 | 107.6° | 106.4° |
| O3 | S | C5 | 110.4° | 106.4° |
| O2 | S | N3 | 107.7° | 106.4° |
| O2 | S | C5 | 111.8° | 106.4° |
| N3 | S | C5 | 101.7° | 107.2° |
| S | N3 | C14 | 118.8° | 121.0° |
| S | N3 | C11 | 121.0° | 121.0° |
| S | C5 | C4 | 118.2° | 120.0° |
| S | C5 | C6 | 119.0° | 120.0° |
| C14 | N3 | C11 | 117.1° | 118.0° |
| N3 | C14 | C13 | 110.3° | 108.4° |
| N3 | C14 | H141 | 109.3° | 109.6° |
| N3 | C14 | H142 | 109.3° | 109.7° |
| N3 | C11 | C12 | 110.8° | 108.6° |
| N3 | C11 | H111 | 109.1° | 109.7° |
| N3 | C11 | H112 | 109.1° | 109.7° |
| C14 | C13 | O4 | 111.0° | 109.2° |
| C13 | C14 | H141 | 109.3° | 109.7° |
| C13 | C14 | H142 | 109.2° | 109.7° |
| C14 | C13 | H131 | 109.1° | 109.5° |
| C14 | C13 | H132 | 109.1° | 109.5° |
| C13 | O4 | C12 | 104.8° | 114.1° |
| O4 | C13 | H131 | 109.1° | 109.5° |
| O4 | C13 | H132 | 109.1° | 109.5° |
| O4 | C12 | C11 | 111.8° | 109.3° |
| O4 | C12 | H121 | 108.9° | 109.5° |
| O4 | C12 | H122 | 108.9° | 109.5° |
| C12 | C11 | H111 | 109.1° | 109.6° |
| C12 | C11 | H112 | 109.2° | 109.5° |
| C11 | C12 | H121 | 108.9° | 109.6° |
| C11 | C12 | H122 | 108.9° | 109.4° |
| C4 | C5 | C6 | 122.0° | 120.0° |
| C5 | C4 | C3 | 118.3° | 119.7° |
| C5 | C4 | H4 | 120.8° | 120.1° |
| C5 | C6 | C7 | 119.4° | 120.3° |
| C5 | C6 | H6 | 120.3° | 119.8° |
| C4 | C3 | C8 | 119.9° | 120.6° |
| C4 | C3 | C2 | 119.9° | 121.3° |
| C3 | C4 | H4 | 120.9° | 120.2° |
| C6 | C7 | C8 | 118.6° | 119.8° |
| C7 | C6 | H6 | 120.3° | 119.9° |
| C6 | C7 | H7 | 120.7° | 120.1° |
| C7 | C8 | C3 | 121.5° | 119.4° |
| C7 | C8 | N2 | 123.3° | 120.7° |
| C8 | C7 | H7 | 120.7° | 120.1° |
| C3 | C8 | N2 | 115.1° | 119.9° |
| C8 | C3 | C2 | 120.2° | 118.1° |
| C8 | N2 | C9 | 116.3° | 118.5° |
| C8 | N2 | C10 | 120.9° | 122.9° |
| C3 | C2 | N1 | 109.2° | 116.9° |
| C3 | C2 | H21C | 109.5° | 108.0° |
| C3 | C2 | H22C | 109.5° | 108.0° |
| C2 | N1 | C10 | 120.3° | 119.1° |
| C2 | N1 | C1 | 117.8° | 120.4° |
| N1 | C2 | H21C | 109.6° | 108.0° |
| N1 | C2 | H22C | 109.6° | 108.0° |
| C9 | N2 | C10 | 116.7° | 118.5° |
| N2 | C9 | H91C | 109.5° | 109.4° |
| N2 | C9 | H92C | 109.5° | 109.4° |
| N2 | C9 | H93C | 109.5° | 109.5° |
| N2 | C10 | O1 | 120.0° | 118.4° |
| N2 | C10 | N1 | 117.8° | 123.1° |
| O1 | C10 | N1 | 121.0° | 118.4° |
| C10 | N1 | C1 | 121.5° | 120.5° |
| N1 | C1 | H11C | 109.5° | 109.5° |
| N1 | C1 | H12C | 109.4° | 109.5° |
| N1 | C1 | H13C | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.7° |
| H111 | C11 | H112 | 109.5° | 109.7° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 107.8° |
| H91C | C9 | H92C | 109.4° | 109.5° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.4° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.4° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | O2 | N3 | 120.8° | 123.0° |
| O3 | S | O2 | C5 | 128.3° | 122.9° |
| O3 | S | N3 | C5 | 116.1° | 113.5° |
| O3 | S | N3 | C14 | 167.6° | 156.5° |
| O3 | S | N3 | C11 | 32.6° | 23.2° |
| O3 | S | C5 | C4 | 163.0° | 23.5° |
| O3 | S | C5 | C6 | 27.0° | 156.2° |
| O2 | S | N3 | C5 | 117.6° | 113.5° |
| O2 | S | N3 | C14 | 41.3° | 23.5° |
| O2 | S | N3 | C11 | 158.8° | 156.2° |
| O2 | S | C5 | C4 | 31.5° | 156.4° |
| O2 | S | C5 | C6 | 158.4° | 23.3° |
| S | N3 | C14 | C11 | 160.7° | 179.7° |
| S | N3 | C14 | C13 | 163.0° | 129.4° |
| S | N3 | C11 | C12 | 165.5° | 129.4° |
| N3 | S | C5 | C4 | 83.1° | 90.0° |
| N3 | S | C5 | C6 | 87.0° | 90.3° |
| S | N3 | C14 | H141 | 42.9° | 110.8° |
| S | N3 | C14 | H142 | 76.9° | 9.7° |
| S | N3 | C11 | H111 | 74.2° | 9.7° |
| S | N3 | C11 | H112 | 45.3° | 110.9° |
| C5 | S | N3 | C14 | 76.3° | 90.0° |
| C5 | S | N3 | C11 | 83.5° | 90.3° |
| S | C5 | C4 | C6 | 169.8° | 179.7° |
| S | C5 | C4 | C3 | 175.7° | 180.0° |
| S | C5 | C6 | C7 | 175.6° | 179.9° |
| S | C5 | C4 | H4 | 4.3° | 0.1° |
| S | C5 | C6 | H6 | 4.4° | 0.0° |
| N3 | C14 | C13 | H141 | 120.1° | 119.7° |
| N3 | C14 | C13 | H142 | 120.1° | 119.7° |
| N3 | C14 | C13 | O4 | 55.2° | 52.3° |
| C14 | N3 | C11 | C12 | 34.3° | 50.2° |
| N3 | C14 | H141 | H142 | 119.6° | 120.5° |
| C14 | N3 | C11 | H111 | 86.0° | 170.0° |
| C14 | N3 | C11 | H112 | 154.5° | 69.5° |
| N3 | C14 | C13 | H131 | 65.0° | 172.2° |
| N3 | C14 | C13 | H132 | 175.4° | 67.6° |
| C11 | N3 | C14 | C13 | 36.3° | 50.3° |
| N3 | C11 | C12 | O4 | 50.7° | 52.1° |
| N3 | C11 | C12 | H111 | 120.2° | 119.8° |
| N3 | C11 | C12 | H112 | 120.2° | 119.8° |
| C11 | N3 | C14 | H141 | 156.5° | 69.5° |
| C11 | N3 | C14 | H142 | 83.8° | 170.0° |
| N3 | C11 | H111 | H112 | 119.4° | 120.5° |
| N3 | C11 | C12 | H121 | 69.7° | 172.1° |
| N3 | C11 | C12 | H122 | 171.0° | 67.8° |
| C14 | C13 | O4 | H131 | 120.2° | 119.9° |
| C14 | C13 | O4 | H132 | 120.3° | 119.9° |
| C14 | C13 | O4 | C12 | 71.6° | 62.6° |
| C13 | C14 | H141 | H142 | 119.6° | 120.6° |
| C14 | C13 | H131 | H132 | 119.3° | 120.1° |
| C13 | O4 | C12 | C11 | 69.2° | 62.5° |
| O4 | C13 | C14 | H141 | 175.3° | 67.4° |
| O4 | C13 | C14 | H142 | 65.0° | 172.0° |
| O4 | C13 | H131 | H132 | 119.3° | 120.1° |
| C13 | O4 | C12 | H121 | 51.1° | 177.5° |
| C13 | O4 | C12 | H122 | 170.4° | 57.4° |
| O4 | C12 | C11 | H121 | 120.4° | 120.0° |
| O4 | C12 | C11 | H122 | 120.3° | 119.9° |
| O4 | C12 | C11 | H111 | 69.5° | 171.9° |
| O4 | C12 | C11 | H112 | 170.8° | 67.7° |
| C12 | O4 | C13 | H131 | 48.6° | 177.5° |
| C12 | O4 | C13 | H132 | 168.1° | 57.3° |
| O4 | C12 | H121 | H122 | 118.9° | 120.1° |
| C12 | C11 | H111 | H112 | 119.4° | 120.3° |
| C11 | C12 | H121 | H122 | 118.9° | 120.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 5.9° | 0.2° |
| C5 | C4 | C3 | C8 | 2.0° | 0.1° |
| C5 | C4 | C3 | C2 | 176.9° | 180.0° |
| C4 | C5 | C6 | H6 | 174.1° | 179.7° |
| C6 | C5 | C4 | C3 | 5.9° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.9° | 0.1° |
| C6 | C5 | C4 | H4 | 174.1° | 179.8° |
| C5 | C6 | C7 | H7 | 178.1° | 180.0° |
| C4 | C3 | C8 | C7 | 1.8° | 0.2° |
| C4 | C3 | C8 | C2 | 178.9° | 180.0° |
| C4 | C3 | C8 | N2 | 177.7° | 180.0° |
| C4 | C3 | C2 | N1 | 147.6° | 180.0° |
| C4 | C3 | C2 | H21C | 27.7° | 58.1° |
| C4 | C3 | C2 | H22C | 92.4° | 58.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 1.8° | 0.3° |
| C6 | C7 | C8 | N2 | 177.4° | 179.9° |
| C7 | C8 | C3 | N2 | 176.0° | 179.8° |
| C7 | C8 | C3 | C2 | 179.3° | 179.8° |
| C7 | C8 | N2 | C9 | 5.5° | 0.0° |
| C7 | C8 | N2 | C10 | 146.2° | 180.0° |
| C8 | C7 | C6 | H6 | 178.1° | 180.0° |
| C8 | C3 | C2 | N1 | 33.4° | 0.1° |
| C3 | C8 | N2 | C9 | 178.7° | 179.8° |
| C3 | C8 | N2 | C10 | 29.7° | 0.2° |
| C8 | C3 | C4 | H4 | 178.0° | 180.0° |
| C3 | C8 | C7 | H7 | 178.2° | 179.8° |
| C8 | C3 | C2 | H21C | 153.4° | 121.9° |
| C8 | C3 | C2 | H22C | 86.5° | 121.8° |
| N2 | C8 | C3 | C2 | 3.3° | 0.1° |
| C8 | N2 | C9 | C10 | 152.8° | 180.0° |
| C8 | N2 | C10 | O1 | 139.3° | 180.0° |
| C8 | N2 | C10 | N1 | 28.5° | 0.4° |
| N2 | C8 | C7 | H7 | 2.5° | 0.0° |
| C8 | N2 | C9 | H91C | 180.0° | 90.1° |
| C8 | N2 | C9 | H92C | 60.0° | 150.0° |
| C8 | N2 | C9 | H93C | 60.0° | 30.0° |
| C3 | C2 | N1 | H21C | 119.9° | 121.8° |
| C3 | C2 | N1 | H22C | 119.9° | 121.9° |
| C3 | C2 | N1 | C10 | 35.6° | 0.2° |
| C3 | C2 | N1 | C1 | 151.3° | 180.0° |
| C2 | C3 | C4 | H4 | 3.1° | 0.0° |
| C3 | C2 | H21C | H22C | 120.1° | 116.4° |
| C2 | N1 | C10 | N2 | 7.3° | 0.4° |
| C2 | N1 | C10 | O1 | 175.0° | 180.0° |
| C2 | N1 | C10 | C1 | 172.8° | 179.8° |
| N1 | C2 | H21C | H22C | 120.2° | 116.4° |
| C2 | N1 | C1 | H11C | 180.0° | 90.0° |
| C2 | N1 | C1 | H12C | 60.0° | 150.0° |
| C2 | N1 | C1 | H13C | 60.0° | 30.0° |
| C9 | N2 | C10 | O1 | 12.1° | 0.0° |
| C9 | N2 | C10 | N1 | 180.0° | 179.5° |
| N2 | C9 | H91C | H92C | 120.0° | 120.0° |
| N2 | C9 | H91C | H93C | 120.0° | 120.0° |
| N2 | C9 | H92C | H93C | 120.0° | 120.0° |
| N2 | C10 | O1 | N1 | 167.4° | 179.6° |
| N2 | C10 | N1 | C1 | 179.9° | 179.8° |
| C10 | N2 | C9 | H91C | 27.2° | 90.0° |
| C10 | N2 | C9 | H92C | 147.2° | 30.0° |
| C10 | N2 | C9 | H93C | 92.8° | 150.0° |
| O1 | C10 | N1 | C1 | 12.2° | 0.2° |
| C10 | N1 | C2 | H21C | 155.6° | 121.7° |
| C10 | N1 | C2 | H22C | 84.3° | 122.1° |
| C10 | N1 | C1 | H11C | 7.0° | 90.2° |
| C10 | N1 | C1 | H12C | 127.0° | 29.8° |
| C10 | N1 | C1 | H13C | 113.0° | 149.8° |
| C1 | N1 | C2 | H21C | 31.3° | 58.1° |
| C1 | N1 | C2 | H22C | 88.8° | 58.1° |
| N1 | C1 | H11C | H12C | 120.0° | 120.0° |
| N1 | C1 | H11C | H13C | 120.0° | 120.0° |
| N1 | C1 | H12C | H13C | 120.0° | 120.1° |
| H141 | C14 | C13 | H131 | 55.1° | 52.5° |
| H141 | C14 | C13 | H132 | 64.4° | 172.7° |
| H142 | C14 | C13 | H131 | 174.8° | 68.0° |
| H142 | C14 | C13 | H132 | 55.3° | 52.1° |
| H111 | C11 | C12 | H121 | 170.1° | 68.1° |
| H111 | C11 | C12 | H122 | 50.8° | 52.0° |
| H112 | C11 | C12 | H121 | 50.5° | 52.3° |
| H112 | C11 | C12 | H122 | 68.8° | 172.4° |
| H6 | C6 | C7 | H7 | 1.9° | 0.1° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
