PRD_000459
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1S | doub | 1.42Å | 1.55Å | |
| S | C1 | sing | 1.76Å | 1.86Å | |
| O2S | S | doub | 1.42Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.65Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2A | sing | 1.09Å | 1.10Å | |
| C7 | H3A | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | S | sing | 1.66Å | 1.38Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.50Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.13Å | |
| C | CM | sing | 1.51Å | 1.49Å | |
| CB | CG | sing | 1.53Å | 1.67Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD | sing | 1.53Å | 1.37Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CD | CE | sing | 1.53Å | 1.62Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CE | NZ | sing | 1.47Å | 1.28Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| NZ | HZ1 | sing | 1.01Å | 1.00Å | |
| NZ | HZ2 | sing | 1.01Å | 1.00Å | |
| CM | HM1 | sing | 1.09Å | 1.10Å | |
| CM | HM2 | sing | 1.09Å | 1.10Å | |
| CM | CL1 | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1S | S | C1 | 108.3° | 106.4° |
| O1S | S | O2S | 113.0° | 123.2° |
| O1S | S | N | 108.3° | 106.4° |
| C1 | S | O2S | 105.1° | 106.4° |
| S | C1 | C2 | 117.1° | 120.0° |
| S | C1 | C6 | 119.8° | 120.0° |
| C1 | S | N | 103.3° | 107.2° |
| O2S | S | N | 117.9° | 106.4° |
| C2 | C1 | C6 | 122.8° | 120.0° |
| C1 | C2 | C3 | 116.6° | 120.0° |
| C1 | C2 | H2 | 121.7° | 120.0° |
| C1 | C6 | C5 | 118.3° | 120.0° |
| C1 | C6 | H6 | 120.9° | 120.1° |
| C3 | C2 | H2 | 121.7° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | C5 | 123.2° | 120.0° |
| C3 | C4 | C7 | 118.1° | 120.0° |
| C5 | C4 | C7 | 118.3° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C4 | C7 | H1 | 109.5° | 109.4° |
| C4 | C7 | H2A | 109.5° | 109.5° |
| C4 | C7 | H3A | 109.5° | 109.4° |
| C6 | C5 | H5 | 120.4° | 120.1° |
| C5 | C6 | H6 | 120.9° | 119.9° |
| H1 | C7 | H2A | 109.5° | 109.5° |
| H1 | C7 | H3A | 109.5° | 109.5° |
| H2A | C7 | H3A | 109.5° | 109.6° |
| CA | N | H | 105.0° | 120.0° |
| CA | N | S | 123.7° | 120.0° |
| N | CA | C | 114.5° | 109.5° |
| N | CA | CB | 102.6° | 109.5° |
| N | CA | HA | 115.2° | 109.5° |
| H | N | S | 105.0° | 120.0° |
| C | CA | CB | 119.7° | 109.4° |
| C | CA | HA | 95.9° | 109.5° |
| CA | C | O | 128.3° | 120.0° |
| CA | C | CM | 110.3° | 120.0° |
| CB | CA | HA | 109.4° | 109.4° |
| CA | CB | CG | 114.8° | 109.5° |
| CA | CB | HB2 | 107.8° | 109.5° |
| CA | CB | HB3 | 107.7° | 109.5° |
| O | C | CM | 121.3° | 120.0° |
| C | CM | HM1 | 109.5° | 109.5° |
| C | CM | HM2 | 109.5° | 109.5° |
| C | CM | CL1 | 109.4° | 109.5° |
| CG | CB | HB2 | 107.7° | 109.4° |
| CG | CB | HB3 | 107.8° | 109.5° |
| CB | CG | CD | 104.0° | 109.4° |
| CB | CG | HG2 | 111.4° | 109.5° |
| CB | CG | HG3 | 111.4° | 109.5° |
| HB2 | CB | HB3 | 111.1° | 109.5° |
| CD | CG | HG2 | 111.4° | 109.5° |
| CD | CG | HG3 | 111.4° | 109.5° |
| CG | CD | CE | 104.6° | 109.4° |
| CG | CD | HD2 | 111.1° | 109.5° |
| CG | CD | HD3 | 111.1° | 109.5° |
| HG2 | CG | HG3 | 107.5° | 109.5° |
| CE | CD | HD2 | 111.1° | 109.4° |
| CE | CD | HD3 | 111.1° | 109.5° |
| CD | CE | NZ | 106.6° | 109.5° |
| CD | CE | HE2 | 110.4° | 109.5° |
| CD | CE | HE3 | 110.4° | 109.5° |
| HD2 | CD | HD3 | 107.8° | 109.5° |
| NZ | CE | HE2 | 110.5° | 109.4° |
| NZ | CE | HE3 | 110.5° | 109.4° |
| CE | NZ | HZ1 | 109.5° | 111.0° |
| CE | NZ | HZ2 | 109.5° | 111.0° |
| HE2 | CE | HE3 | 108.5° | 109.5° |
| HZ1 | NZ | HZ2 | 109.4° | 111.0° |
| HM1 | CM | HM2 | 109.5° | 109.5° |
| HM1 | CM | CL1 | 109.5° | 109.4° |
| HM2 | CM | CL1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1S | S | C1 | O2S | 121.1° | 132.9° |
| O1S | S | C1 | N | 114.8° | 113.5° |
| O1S | S | O2S | N | 127.7° | 122.9° |
| O1S | S | C1 | C2 | 166.8° | 156.5° |
| O1S | S | C1 | C6 | 6.3° | 23.2° |
| O1S | S | N | CA | 69.3° | 48.5° |
| O1S | S | N | H | 170.7° | 131.5° |
| C1 | S | O2S | N | 114.3° | 114.1° |
| S | C1 | C2 | C6 | 172.9° | 179.7° |
| S | C1 | C2 | C3 | 178.9° | 180.0° |
| S | C1 | C2 | H2 | 1.1° | 0.1° |
| S | C1 | C6 | C5 | 179.1° | 179.8° |
| S | C1 | C6 | H6 | 0.9° | 0.0° |
| C1 | S | N | CA | 176.0° | 65.0° |
| C1 | S | N | H | 55.9° | 115.0° |
| O2S | S | C1 | C2 | 45.7° | 23.5° |
| O2S | S | C1 | C6 | 127.4° | 156.2° |
| O2S | S | N | CA | 60.6° | 178.6° |
| O2S | S | N | H | 59.4° | 1.4° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 4.0° | 0.1° |
| C1 | C2 | C3 | H3 | 176.0° | 180.0° |
| C2 | C1 | C6 | C5 | 8.2° | 0.5° |
| C2 | C1 | C6 | H6 | 171.8° | 179.7° |
| C2 | C1 | S | N | 78.4° | 90.0° |
| C6 | C1 | C2 | C3 | 6.0° | 0.3° |
| C6 | C1 | C2 | H2 | 173.9° | 179.8° |
| C1 | C6 | C5 | C4 | 8.2° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 171.8° | 179.7° |
| C6 | C1 | S | N | 108.5° | 90.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.7° | 0.0° |
| C2 | C3 | C4 | C7 | 177.9° | 180.0° |
| H2 | C2 | C3 | C4 | 176.0° | 179.9° |
| H2 | C2 | C3 | H3 | 4.0° | 0.1° |
| C3 | C4 | C5 | C7 | 173.3° | 180.0° |
| C3 | C4 | C5 | C6 | 6.8° | 0.1° |
| C3 | C4 | C5 | H5 | 173.2° | 179.9° |
| C3 | C4 | C7 | H1 | 86.8° | 90.0° |
| C3 | C4 | C7 | H2A | 153.2° | 150.0° |
| C3 | C4 | C7 | H3A | 33.2° | 30.0° |
| H3 | C3 | C4 | C5 | 175.4° | 179.9° |
| H3 | C3 | C4 | C7 | 2.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 171.8° | 179.8° |
| C5 | C4 | C7 | H1 | 86.8° | 90.0° |
| C5 | C4 | C7 | H2A | 33.2° | 30.0° |
| C5 | C4 | C7 | H3A | 153.2° | 150.0° |
| C7 | C4 | C5 | C6 | 179.9° | 179.9° |
| C7 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | C7 | H1 | H2A | 120.0° | 120.0° |
| C4 | C7 | H1 | H3A | 120.0° | 119.9° |
| C4 | C7 | H2A | H3A | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 8.2° | 0.1° |
| H1 | C7 | H2A | H3A | 120.0° | 120.0° |
| CA | N | H | S | 131.8° | 180.0° |
| N | CA | C | CB | 122.5° | 120.0° |
| N | CA | C | HA | 121.2° | 120.1° |
| N | CA | CB | HA | 122.8° | 120.1° |
| N | CA | C | O | 71.2° | 14.9° |
| N | CA | C | CM | 104.7° | 165.0° |
| N | CA | CB | CG | 160.5° | 65.0° |
| N | CA | CB | HB2 | 40.5° | 54.9° |
| N | CA | CB | HB3 | 79.5° | 174.9° |
| H | N | CA | C | 71.0° | 85.0° |
| H | N | CA | CB | 60.4° | 35.0° |
| H | N | CA | HA | 179.1° | 155.0° |
| S | N | CA | C | 49.0° | 95.0° |
| S | N | CA | CB | 179.7° | 145.0° |
| S | N | CA | HA | 60.9° | 25.0° |
| C | CA | CB | HA | 109.1° | 119.9° |
| CA | C | O | CM | 175.5° | 179.9° |
| C | CA | CB | CG | 71.4° | 175.0° |
| C | CA | CB | HB2 | 168.7° | 65.0° |
| C | CA | CB | HB3 | 48.7° | 55.0° |
| CA | C | CM | HM1 | 172.3° | 60.0° |
| CA | C | CM | HM2 | 67.7° | 60.1° |
| CA | C | CM | CL1 | 52.3° | 179.9° |
| CB | CA | C | O | 51.2° | 105.1° |
| CB | CA | C | CM | 132.9° | 75.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | HB3 | 120.0° | 120.1° |
| CA | CB | HB2 | HB3 | 117.8° | 120.0° |
| CA | CB | CG | CD | 167.5° | 180.0° |
| CA | CB | CG | HG2 | 72.4° | 60.1° |
| CA | CB | CG | HG3 | 47.5° | 60.0° |
| HA | CA | C | O | 167.6° | 135.0° |
| HA | CA | C | CM | 16.5° | 44.9° |
| HA | CA | CB | CG | 37.7° | 55.1° |
| HA | CA | CB | HB2 | 82.2° | 175.0° |
| HA | CA | CB | HB3 | 157.8° | 65.0° |
| O | C | CM | HM1 | 11.5° | 119.9° |
| O | C | CM | HM2 | 108.5° | 120.0° |
| O | C | CM | CL1 | 131.5° | 0.0° |
| C | CM | HM1 | HM2 | 120.0° | 120.0° |
| C | CM | HM1 | CL1 | 119.9° | 120.0° |
| C | CM | HM2 | CL1 | 120.0° | 120.0° |
| CG | CB | HB2 | HB3 | 117.8° | 120.0° |
| CB | CG | CD | HG2 | 120.0° | 120.0° |
| CB | CG | CD | HG3 | 120.0° | 120.0° |
| CB | CG | HG2 | HG3 | 122.2° | 120.0° |
| CB | CG | CD | CE | 177.7° | 180.0° |
| CB | CG | CD | HD2 | 57.7° | 60.0° |
| CB | CG | CD | HD3 | 62.3° | 60.0° |
| HB2 | CB | CG | CD | 47.5° | 60.0° |
| HB2 | CB | CG | HG2 | 167.6° | 180.0° |
| HB2 | CB | CG | HG3 | 72.5° | 60.0° |
| HB3 | CB | CG | CD | 72.5° | 60.0° |
| HB3 | CB | CG | HG2 | 47.6° | 60.0° |
| HB3 | CB | CG | HG3 | 167.5° | 180.0° |
| CD | CG | HG2 | HG3 | 122.2° | 120.0° |
| CG | CD | CE | HD2 | 120.0° | 120.0° |
| CG | CD | CE | HD3 | 120.0° | 120.0° |
| CG | CD | HD2 | HD3 | 122.0° | 120.0° |
| CG | CD | CE | NZ | 164.5° | 180.0° |
| CG | CD | CE | HE2 | 75.4° | 60.0° |
| CG | CD | CE | HE3 | 44.5° | 60.1° |
| HG2 | CG | CD | CE | 62.3° | 60.0° |
| HG2 | CG | CD | HD2 | 177.7° | 180.0° |
| HG2 | CG | CD | HD3 | 57.7° | 60.0° |
| HG3 | CG | CD | CE | 57.7° | 60.0° |
| HG3 | CG | CD | HD2 | 62.4° | 60.0° |
| HG3 | CG | CD | HD3 | 177.6° | 180.0° |
| CE | CD | HD2 | HD3 | 121.9° | 120.0° |
| CD | CE | NZ | HE2 | 120.0° | 120.0° |
| CD | CE | NZ | HE3 | 120.0° | 120.0° |
| CD | CE | HE2 | HE3 | 121.1° | 120.1° |
| CD | CE | NZ | HZ1 | 180.0° | 180.0° |
| CD | CE | NZ | HZ2 | 60.0° | 56.0° |
| HD2 | CD | CE | NZ | 44.5° | 60.0° |
| HD2 | CD | CE | HE2 | 164.6° | 180.0° |
| HD2 | CD | CE | HE3 | 75.5° | 60.0° |
| HD3 | CD | CE | NZ | 75.5° | 60.0° |
| HD3 | CD | CE | HE2 | 44.6° | 60.0° |
| HD3 | CD | CE | HE3 | 164.5° | 180.0° |
| NZ | CE | HE2 | HE3 | 121.2° | 119.9° |
| CE | NZ | HZ1 | HZ2 | 120.0° | 123.9° |
| HE2 | CE | NZ | HZ1 | 60.0° | 60.0° |
| HE2 | CE | NZ | HZ2 | 180.0° | 176.0° |
| HE3 | CE | NZ | HZ1 | 60.0° | 59.9° |
| HE3 | CE | NZ | HZ2 | 60.0° | 64.0° |
| HM1 | CM | HM2 | CL1 | 120.0° | 120.0° |
