PRD_001217
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C4 | doub | 1.38Å | 1.49Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.33Å | Aromatic |
| C8 | C | sing | 1.53Å | 1.54Å | |
| C3 | C5 | doub | 1.38Å | 1.48Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.46Å | Aromatic |
| O | C | sing | 1.43Å | 1.40Å | |
| C | CA | sing | 1.53Å | 1.55Å | |
| C5 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.73Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| S | OS1 | doub | 1.42Å | 1.40Å | |
| S | OS2 | doub | 1.42Å | 1.42Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CG | CD | sing | 1.53Å | 1.53Å | |
| CD | CE | sing | 1.53Å | 1.52Å | |
| CE | NZ | sing | 1.47Å | 1.45Å | |
| C8 | CL1 | sing | 1.80Å | 1.49Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| O | H99 | sing | 0.97Å | 0.95Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CG | HG1 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CD | HD1 | sing | 1.09Å | 1.10Å | |
| CE | HE1 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| NZ | HZ2 | sing | 1.01Å | 1.00Å | |
| NZ | HZ3 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 119.5° | 120.0° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C4 | C2 | C3 | 119.2° | 120.0° |
| C2 | C4 | C6 | 120.6° | 120.1° |
| C2 | C4 | H4 | 119.7° | 120.0° |
| C2 | C3 | C5 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C6 | C7 | 119.2° | 120.0° |
| C6 | C4 | H4 | 119.7° | 120.0° |
| C4 | C6 | H6 | 120.4° | 120.1° |
| C8 | C | O | 106.3° | 109.4° |
| C8 | C | CA | 115.7° | 109.5° |
| C | C8 | CL1 | 121.5° | 109.5° |
| C8 | C | H1 | 107.4° | 109.5° |
| C | C8 | H83 | 106.4° | 109.4° |
| C | C8 | H82 | 106.4° | 109.5° |
| C3 | C5 | C7 | 118.8° | 120.0° |
| C5 | C3 | H3 | 119.9° | 120.0° |
| C3 | C5 | H5 | 120.6° | 120.0° |
| C6 | C7 | C5 | 121.9° | 120.0° |
| C6 | C7 | S | 117.9° | 120.0° |
| C7 | C6 | H6 | 120.4° | 120.0° |
| O | C | CA | 110.6° | 109.5° |
| O | C | H1 | 109.2° | 109.5° |
| C | O | H99 | 109.5° | 114.0° |
| C | CA | N | 110.1° | 109.5° |
| C | CA | CB | 112.7° | 109.5° |
| C | CA | HA | 107.7° | 109.5° |
| CA | C | H1 | 107.4° | 109.5° |
| C5 | C7 | S | 120.1° | 120.0° |
| C7 | C5 | H5 | 120.6° | 120.0° |
| C7 | S | N | 107.5° | 107.2° |
| C7 | S | OS1 | 109.1° | 106.4° |
| C7 | S | OS2 | 106.0° | 106.4° |
| CA | N | S | 123.7° | 120.0° |
| N | CA | CB | 109.8° | 109.5° |
| CA | N | H | 105.8° | 120.0° |
| N | CA | HA | 108.8° | 109.5° |
| N | S | OS1 | 109.0° | 106.4° |
| N | S | OS2 | 108.6° | 106.4° |
| S | N | H | 105.8° | 120.0° |
| CA | CB | CG | 114.4° | 109.5° |
| CB | CA | HA | 107.7° | 109.5° |
| CA | CB | HB2 | 108.2° | 109.4° |
| CA | CB | HB1 | 108.2° | 109.4° |
| OS1 | S | OS2 | 116.3° | 123.1° |
| CB | CG | CD | 113.5° | 109.5° |
| CG | CB | HB2 | 108.2° | 109.5° |
| CG | CB | HB1 | 108.2° | 109.5° |
| CB | CG | HG1 | 108.5° | 109.5° |
| CB | CG | HG2 | 108.5° | 109.5° |
| CG | CD | CE | 111.3° | 109.4° |
| CD | CG | HG1 | 108.4° | 109.5° |
| CD | CG | HG2 | 108.5° | 109.4° |
| CG | CD | HD2 | 109.0° | 109.4° |
| CG | CD | HD1 | 109.0° | 109.4° |
| CD | CE | NZ | 113.3° | 109.4° |
| CE | CD | HD2 | 109.0° | 109.5° |
| CE | CD | HD1 | 109.0° | 109.5° |
| CD | CE | HE1 | 108.5° | 109.5° |
| CD | CE | HE2 | 108.5° | 109.5° |
| NZ | CE | HE1 | 108.5° | 109.5° |
| NZ | CE | HE2 | 108.5° | 109.4° |
| CE | NZ | HZ2 | 109.5° | 111.0° |
| CE | NZ | HZ3 | 109.5° | 111.0° |
| CL1 | C8 | H83 | 106.4° | 109.4° |
| CL1 | C8 | H82 | 106.4° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.4° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H83 | C8 | H82 | 109.5° | 109.5° |
| HB2 | CB | HB1 | 109.4° | 109.5° |
| HG1 | CG | HG2 | 109.5° | 109.4° |
| HD2 | CD | HD1 | 109.5° | 109.5° |
| HE1 | CE | HE2 | 109.5° | 109.5° |
| HZ2 | NZ | HZ3 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | C3 | 179.9° | 179.7° |
| C1 | C2 | C4 | C6 | 179.7° | 180.0° |
| C1 | C2 | C3 | C5 | 179.7° | 179.7° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.2° | 0.2° |
| C1 | C2 | C4 | H4 | 0.3° | 0.3° |
| C2 | C4 | C6 | H4 | 180.0° | 179.7° |
| C4 | C2 | C3 | C5 | 0.4° | 0.0° |
| C2 | C4 | C6 | C7 | 1.2° | 0.6° |
| C4 | C2 | C1 | H13 | 90.0° | 90.0° |
| C4 | C2 | C1 | H12 | 150.0° | 150.0° |
| C4 | C2 | C1 | H11 | 30.1° | 30.0° |
| C4 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C4 | C6 | H6 | 178.8° | 180.0° |
| C3 | C2 | C4 | C6 | 0.2° | 0.3° |
| C2 | C3 | C5 | H3 | 180.0° | 179.9° |
| C2 | C3 | C5 | C7 | 0.2° | 0.0° |
| C3 | C2 | C1 | H13 | 89.9° | 89.7° |
| C3 | C2 | C1 | H12 | 30.1° | 30.3° |
| C3 | C2 | C1 | H11 | 150.0° | 150.3° |
| C3 | C2 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | C5 | H5 | 179.8° | 180.0° |
| C4 | C6 | C7 | H6 | 180.0° | 179.4° |
| C4 | C6 | C7 | C5 | 1.7° | 0.6° |
| C4 | C6 | C7 | S | 179.7° | 179.7° |
| C8 | C | O | CA | 126.4° | 120.0° |
| C8 | C | O | H1 | 115.6° | 120.0° |
| C8 | C | CA | H1 | 119.9° | 120.0° |
| C8 | C | CA | N | 46.1° | 55.2° |
| C8 | C | CA | CB | 169.0° | 175.1° |
| C | C8 | CL1 | H83 | 121.7° | 120.0° |
| C | C8 | CL1 | H82 | 121.7° | 120.1° |
| C8 | C | CA | HA | 72.3° | 64.9° |
| C8 | C | O | H99 | 180.0° | 60.1° |
| C | C8 | H83 | H82 | 114.6° | 120.0° |
| C3 | C5 | C7 | C6 | 1.2° | 0.3° |
| C3 | C5 | C7 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | S | 179.1° | 180.0° |
| C6 | C7 | C5 | S | 178.0° | 179.7° |
| C6 | C7 | S | N | 91.1° | 94.6° |
| C6 | C7 | S | OS1 | 27.0° | 19.0° |
| C6 | C7 | S | OS2 | 152.9° | 151.8° |
| C7 | C6 | C4 | H4 | 178.8° | 179.7° |
| C6 | C7 | C5 | H5 | 178.8° | 179.7° |
| O | C | CA | H1 | 119.1° | 120.0° |
| O | C | CA | N | 167.1° | 175.1° |
| O | C | CA | CB | 70.0° | 64.9° |
| O | C | C8 | CL1 | 154.0° | 65.1° |
| O | C | CA | HA | 48.6° | 55.1° |
| O | C | C8 | H83 | 84.4° | 174.9° |
| O | C | C8 | H82 | 32.3° | 54.9° |
| C | CA | N | CB | 124.6° | 120.0° |
| C | CA | N | HA | 117.8° | 120.0° |
| C | CA | N | S | 126.3° | 126.1° |
| C | CA | CB | HA | 118.6° | 120.0° |
| C | CA | CB | CG | 166.5° | 175.0° |
| CA | C | C8 | CL1 | 82.7° | 174.9° |
| C | CA | N | H | 4.4° | 53.9° |
| CA | C | O | H99 | 53.6° | 59.9° |
| CA | C | C8 | H83 | 38.9° | 54.9° |
| CA | C | C8 | H82 | 155.6° | 65.0° |
| C | CA | CB | HB2 | 72.7° | 65.0° |
| C | CA | CB | HB1 | 45.8° | 55.0° |
| C5 | C7 | S | N | 90.9° | 85.6° |
| C5 | C7 | S | OS1 | 151.1° | 160.8° |
| C5 | C7 | S | OS2 | 25.1° | 27.9° |
| C7 | C5 | C3 | H3 | 179.8° | 179.9° |
| C5 | C7 | C6 | H6 | 178.3° | 180.0° |
| C7 | S | N | CA | 96.5° | 63.7° |
| C7 | S | N | OS1 | 118.1° | 113.6° |
| C7 | S | N | OS2 | 114.3° | 113.5° |
| C7 | S | OS1 | OS2 | 119.8° | 122.9° |
| S | C7 | C5 | H5 | 0.8° | 0.0° |
| S | C7 | C6 | H6 | 0.3° | 0.3° |
| C7 | S | N | H | 25.4° | 116.3° |
| CA | N | S | H | 121.9° | 180.0° |
| N | CA | CB | HA | 118.3° | 120.0° |
| CA | N | S | OS1 | 145.3° | 49.9° |
| CA | N | S | OS2 | 17.7° | 177.2° |
| N | CA | CB | CG | 70.4° | 65.0° |
| N | CA | C | H1 | 73.8° | 64.9° |
| N | CA | CB | HB2 | 50.4° | 55.0° |
| N | CA | CB | HB1 | 168.9° | 175.0° |
| S | N | CA | CB | 109.1° | 113.9° |
| N | S | OS1 | OS2 | 123.1° | 123.0° |
| S | N | CA | HA | 8.6° | 6.1° |
| CA | CB | CG | HB2 | 120.8° | 120.0° |
| CA | CB | CG | HB1 | 120.7° | 120.0° |
| CA | CB | CG | CD | 175.3° | 180.0° |
| CB | CA | N | H | 129.0° | 66.1° |
| CB | CA | C | H1 | 49.1° | 55.1° |
| CA | CB | HB2 | HB1 | 117.7° | 120.0° |
| CA | CB | CG | HG1 | 64.2° | 60.0° |
| CA | CB | CG | HG2 | 54.7° | 60.0° |
| OS1 | S | N | H | 92.7° | 130.2° |
| OS2 | S | N | H | 139.7° | 2.8° |
| CB | CG | CD | HG1 | 120.6° | 120.1° |
| CB | CG | CD | HG2 | 120.6° | 120.0° |
| CB | CG | CD | CE | 177.8° | 180.0° |
| CG | CB | CA | HA | 47.9° | 55.0° |
| CG | CB | HB2 | HB1 | 117.8° | 120.0° |
| CB | CG | HG1 | HG2 | 118.2° | 120.0° |
| CB | CG | CD | HD2 | 61.9° | 60.0° |
| CB | CG | CD | HD1 | 57.5° | 60.0° |
| CG | CD | CE | HD2 | 120.3° | 120.0° |
| CG | CD | CE | HD1 | 120.3° | 120.0° |
| CG | CD | CE | NZ | 173.4° | 180.0° |
| CD | CG | CB | HB2 | 54.5° | 60.0° |
| CD | CG | CB | HB1 | 64.0° | 60.0° |
| CD | CG | HG1 | HG2 | 118.2° | 119.9° |
| CG | CD | HD2 | HD1 | 119.1° | 120.0° |
| CG | CD | CE | HE1 | 66.0° | 60.0° |
| CG | CD | CE | HE2 | 52.9° | 60.0° |
| CD | CE | NZ | HE1 | 120.6° | 120.0° |
| CD | CE | NZ | HE2 | 120.6° | 120.0° |
| CE | CD | CG | HG1 | 57.2° | 59.9° |
| CE | CD | CG | HG2 | 61.6° | 60.0° |
| CE | CD | HD2 | HD1 | 119.1° | 120.1° |
| CD | CE | HE1 | HE2 | 118.2° | 120.1° |
| CD | CE | NZ | HZ2 | 180.0° | 56.1° |
| CD | CE | NZ | HZ3 | 60.0° | 180.0° |
| NZ | CE | CD | HD2 | 53.2° | 60.0° |
| NZ | CE | CD | HD1 | 66.3° | 60.1° |
| NZ | CE | HE1 | HE2 | 118.2° | 120.0° |
| CE | NZ | HZ2 | HZ3 | 120.0° | 123.9° |
| CL1 | C8 | C | H1 | 37.2° | 54.9° |
| CL1 | C8 | H83 | H82 | 114.6° | 120.0° |
| H13 | C1 | H12 | H11 | 120.0° | 120.0° |
| H3 | C3 | C5 | H5 | 0.2° | 0.1° |
| H4 | C4 | C6 | H6 | 1.2° | 0.3° |
| H | N | CA | HA | 113.4° | 173.9° |
| HA | CA | C | H1 | 167.7° | 175.1° |
| HA | CA | CB | HB2 | 168.7° | 175.0° |
| HA | CA | CB | HB1 | 72.8° | 65.0° |
| H1 | C | O | H99 | 64.4° | 180.0° |
| H1 | C | C8 | H83 | 158.8° | 65.1° |
| H1 | C | C8 | H82 | 84.5° | 174.9° |
| HB2 | CB | CG | HG1 | 175.1° | 179.9° |
| HB2 | CB | CG | HG2 | 66.1° | 59.9° |
| HB1 | CB | CG | HG1 | 56.6° | 60.0° |
| HB1 | CB | CG | HG2 | 175.4° | 180.0° |
| HG1 | CG | CD | HD2 | 177.5° | 179.9° |
| HG1 | CG | CD | HD1 | 63.1° | 60.1° |
| HG2 | CG | CD | HD2 | 58.6° | 60.0° |
| HG2 | CG | CD | HD1 | 178.1° | 180.0° |
| HD2 | CD | CE | HE1 | 173.7° | 180.0° |
| HD2 | CD | CE | HE2 | 67.4° | 59.9° |
| HD1 | CD | CE | HE1 | 54.3° | 60.0° |
| HD1 | CD | CE | HE2 | 173.2° | 180.0° |
| HE1 | CE | NZ | HZ2 | 59.4° | 63.9° |
| HE1 | CE | NZ | HZ3 | 179.4° | 60.0° |
| HE2 | CE | NZ | HZ2 | 59.4° | 176.1° |
| HE2 | CE | NZ | HZ3 | 60.6° | 60.0° |
