PRD_000413
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.34Å | Aromatic |
| C1 | C8A | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.66Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C4A | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C4A | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C8A | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N | CM1 | sing | 1.47Å | 1.49Å | |
| N | CM2 | sing | 1.47Å | 1.49Å | |
| CM1 | HM11 | sing | 1.09Å | 1.10Å | |
| CM1 | HM12 | sing | 1.09Å | 1.10Å | |
| CM1 | HM13 | sing | 1.09Å | 1.10Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| S | O1S | doub | 1.42Å | 1.61Å | |
| S | N1 | sing | 1.66Å | 1.67Å | |
| S | O2S | doub | 1.42Å | 1.59Å | |
| N1 | CA | sing | 1.46Å | 1.45Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | N2 | sing | 1.35Å | 1.33Å | |
| CB | CG | sing | 1.53Å | 1.50Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD | sing | 1.51Å | 1.50Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CD | OE1 | doub | 1.21Å | 1.25Å | |
| CD | OE2 | sing | 1.34Å | 1.26Å | |
| OE2 | HE2 | sing | 0.97Å | 0.95Å | |
| N2 | CA1 | sing | 1.46Å | 1.45Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| CA1 | C9 | sing | 1.51Å | 1.52Å | |
| CA1 | HA2 | sing | 1.09Å | 1.10Å | |
| CA1 | HA3 | sing | 1.09Å | 1.10Å | |
| C9 | O1 | doub | 1.21Å | 1.25Å | |
| C9 | N3 | sing | 1.35Å | 1.32Å | |
| N3 | CA2 | sing | 1.46Å | 1.44Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| CA2 | CC | sing | 1.51Å | 1.52Å | |
| CA2 | CB1 | sing | 1.53Å | 1.54Å | |
| CA2 | HA1 | sing | 1.09Å | 1.10Å | |
| CC | O2 | doub | 1.21Å | 1.46Å | |
| CC | CE | sing | 1.51Å | 1.59Å | |
| CB1 | CG1 | sing | 1.53Å | 1.54Å | |
| CB1 | HB21 | sing | 1.09Å | 1.10Å | |
| CB1 | HB31 | sing | 1.09Å | 1.10Å | |
| CG1 | CD1 | sing | 1.53Å | 1.52Å | |
| CG1 | HG21 | sing | 1.09Å | 1.10Å | |
| CG1 | HG31 | sing | 1.09Å | 1.10Å | |
| CD1 | NE | sing | 1.46Å | 1.46Å | |
| CD1 | HD2 | sing | 1.09Å | 1.10Å | |
| CD1 | HD3 | sing | 1.09Å | 1.10Å | |
| NE | CZ | sing | 1.37Å | 1.33Å | |
| NE | HE | sing | 0.97Å | 1.00Å | |
| CZ | NH1 | sing | 1.33Å | 1.33Å | |
| CZ | NH2 | doub | 1.33Å | 1.32Å | |
| NH1 | HH11 | sing | 0.97Å | 1.00Å | |
| NH1 | HH12 | sing | 0.97Å | 1.00Å | |
| NH2 | HH21 | sing | 0.97Å | 1.00Å | |
| NH2 | HH22 | sing | 0.97Å | 1.00Å | |
| CE | H11 | sing | 1.09Å | 1.10Å | |
| CE | H21 | sing | 1.09Å | 1.10Å | |
| CL1 | CE | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 120.7° | 119.7° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C2 | C3 | 121.8° | 120.9° |
| C1 | C2 | S | 108.7° | 119.5° |
| C8A | C1 | H1 | 119.7° | 120.2° |
| C1 | C8A | C4A | 119.5° | 119.3° |
| C1 | C8A | C8 | 120.7° | 121.2° |
| C3 | C2 | S | 129.4° | 119.5° |
| C2 | C3 | C4 | 119.7° | 120.9° |
| C2 | C3 | H3 | 120.1° | 119.5° |
| C2 | S | O1S | 108.1° | 106.4° |
| C2 | S | N1 | 100.2° | 107.2° |
| C2 | S | O2S | 110.4° | 106.4° |
| C4 | C3 | H3 | 120.1° | 119.6° |
| C3 | C4 | C4A | 119.1° | 119.7° |
| C3 | C4 | H4 | 120.5° | 120.1° |
| C4A | C4 | H4 | 120.4° | 120.2° |
| C4 | C4A | C5 | 122.8° | 121.2° |
| C4 | C4A | C8A | 119.2° | 119.4° |
| C5 | C4A | C8A | 118.0° | 119.4° |
| C4A | C5 | C6 | 121.3° | 119.4° |
| C4A | C5 | N | 125.7° | 120.4° |
| C4A | C8A | C8 | 119.8° | 119.5° |
| C6 | C5 | N | 112.9° | 120.3° |
| C5 | C6 | C7 | 120.1° | 120.7° |
| C5 | C6 | H6 | 120.0° | 119.6° |
| C5 | N | CM1 | 118.2° | 111.0° |
| C5 | N | CM2 | 117.4° | 111.0° |
| C7 | C6 | H6 | 119.9° | 119.6° |
| C6 | C7 | C8 | 121.6° | 121.1° |
| C6 | C7 | H7 | 119.2° | 119.5° |
| C8 | C7 | H7 | 119.2° | 119.5° |
| C7 | C8 | C8A | 119.2° | 120.0° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C8A | C8 | H8 | 120.4° | 120.0° |
| CM1 | N | CM2 | 124.4° | 111.0° |
| N | CM1 | HM11 | 109.5° | 109.5° |
| N | CM1 | HM12 | 109.5° | 109.5° |
| N | CM1 | HM13 | 109.5° | 109.5° |
| N | CM2 | HM21 | 109.5° | 109.5° |
| N | CM2 | HM22 | 109.5° | 109.5° |
| N | CM2 | HM23 | 109.5° | 109.5° |
| HM11 | CM1 | HM12 | 109.5° | 109.5° |
| HM11 | CM1 | HM13 | 109.5° | 109.4° |
| HM12 | CM1 | HM13 | 109.5° | 109.5° |
| HM21 | CM2 | HM22 | 109.5° | 109.5° |
| HM21 | CM2 | HM23 | 109.5° | 109.5° |
| HM22 | CM2 | HM23 | 109.4° | 109.5° |
| O1S | S | N1 | 85.3° | 106.4° |
| O1S | S | O2S | 111.2° | 123.2° |
| N1 | S | O2S | 137.4° | 106.4° |
| S | N1 | CA | 106.9° | 120.0° |
| S | N1 | H | 110.3° | 120.0° |
| CA | N1 | H | 110.3° | 120.0° |
| N1 | CA | C | 109.1° | 109.5° |
| N1 | CA | CB | 111.3° | 109.4° |
| N1 | CA | HA | 108.2° | 109.5° |
| C | CA | CB | 108.8° | 109.5° |
| C | CA | HA | 110.8° | 109.5° |
| CA | C | O | 120.8° | 120.0° |
| CA | C | N2 | 115.5° | 120.0° |
| CB | CA | HA | 108.5° | 109.4° |
| CA | CB | CG | 114.3° | 109.5° |
| CA | CB | HB2 | 107.9° | 109.5° |
| CA | CB | HB3 | 107.9° | 109.5° |
| O | C | N2 | 123.6° | 120.0° |
| C | N2 | CA1 | 120.6° | 120.0° |
| C | N2 | H2 | 119.7° | 120.0° |
| CG | CB | HB2 | 107.9° | 109.5° |
| CG | CB | HB3 | 107.9° | 109.5° |
| CB | CG | CD | 112.5° | 109.5° |
| CB | CG | HG2 | 108.5° | 109.4° |
| CB | CG | HG3 | 108.5° | 109.4° |
| HB2 | CB | HB3 | 111.0° | 109.4° |
| CD | CG | HG2 | 108.5° | 109.5° |
| CD | CG | HG3 | 108.5° | 109.5° |
| CG | CD | OE1 | 117.2° | 119.9° |
| CG | CD | OE2 | 118.3° | 120.0° |
| HG2 | CG | HG3 | 110.4° | 109.4° |
| OE1 | CD | OE2 | 124.4° | 120.0° |
| CD | OE2 | HE2 | 109.5° | 117.0° |
| CA1 | N2 | H2 | 119.7° | 120.0° |
| N2 | CA1 | C9 | 108.0° | 109.5° |
| N2 | CA1 | HA2 | 110.0° | 109.5° |
| N2 | CA1 | HA3 | 110.0° | 109.5° |
| C9 | CA1 | HA2 | 110.0° | 109.5° |
| C9 | CA1 | HA3 | 110.0° | 109.4° |
| CA1 | C9 | O1 | 121.2° | 120.0° |
| CA1 | C9 | N3 | 115.7° | 120.1° |
| HA2 | CA1 | HA3 | 109.0° | 109.4° |
| O1 | C9 | N3 | 123.1° | 120.0° |
| C9 | N3 | CA2 | 120.4° | 120.0° |
| C9 | N3 | H5 | 119.8° | 119.9° |
| CA2 | N3 | H5 | 119.8° | 120.0° |
| N3 | CA2 | CC | 111.2° | 109.5° |
| N3 | CA2 | CB1 | 109.6° | 109.5° |
| N3 | CA2 | HA1 | 109.5° | 109.5° |
| CC | CA2 | CB1 | 113.0° | 109.5° |
| CC | CA2 | HA1 | 105.8° | 109.5° |
| CA2 | CC | O2 | 106.9° | 120.0° |
| CA2 | CC | CE | 111.0° | 120.0° |
| CB1 | CA2 | HA1 | 107.5° | 109.4° |
| CA2 | CB1 | CG1 | 115.8° | 109.5° |
| CA2 | CB1 | HB21 | 107.5° | 109.5° |
| CA2 | CB1 | HB31 | 107.5° | 109.5° |
| O2 | CC | CE | 116.9° | 120.1° |
| CC | CE | H11 | 109.5° | 109.5° |
| CC | CE | H21 | 109.5° | 109.5° |
| CC | CE | CL1 | 109.4° | 109.4° |
| CG1 | CB1 | HB21 | 107.4° | 109.4° |
| CG1 | CB1 | HB31 | 107.4° | 109.4° |
| CB1 | CG1 | CD1 | 109.4° | 109.5° |
| CB1 | CG1 | HG21 | 109.5° | 109.4° |
| CB1 | CG1 | HG31 | 109.5° | 109.5° |
| HB21 | CB1 | HB31 | 111.4° | 109.5° |
| CD1 | CG1 | HG21 | 109.5° | 109.5° |
| CD1 | CG1 | HG31 | 109.5° | 109.5° |
| CG1 | CD1 | NE | 113.8° | 109.5° |
| CG1 | CD1 | HD2 | 108.0° | 109.5° |
| CG1 | CD1 | HD3 | 108.1° | 109.4° |
| HG21 | CG1 | HG31 | 109.5° | 109.5° |
| NE | CD1 | HD2 | 108.1° | 109.5° |
| NE | CD1 | HD3 | 108.0° | 109.4° |
| CD1 | NE | CZ | 124.0° | 120.0° |
| CD1 | NE | HE | 118.0° | 120.0° |
| HD2 | CD1 | HD3 | 110.8° | 109.5° |
| CZ | NE | HE | 118.0° | 120.0° |
| NE | CZ | NH1 | 120.8° | 120.0° |
| NE | CZ | NH2 | 119.9° | 120.0° |
| NH1 | CZ | NH2 | 119.3° | 120.0° |
| CZ | NH1 | HH11 | 120.0° | 120.0° |
| CZ | NH1 | HH12 | 120.0° | 119.9° |
| CZ | NH2 | HH21 | 120.0° | 120.0° |
| CZ | NH2 | HH22 | 120.0° | 120.0° |
| HH11 | NH1 | HH12 | 120.0° | 120.0° |
| HH21 | NH2 | HH22 | 120.0° | 120.0° |
| H11 | CE | H21 | 109.5° | 109.5° |
| H11 | CE | CL1 | 109.5° | 109.5° |
| H21 | CE | CL1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | S | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C8A | C4A | 0.1° | 0.0° |
| C2 | C1 | C8A | C8 | 180.0° | 180.0° |
| C1 | C2 | S | O1S | 30.4° | 156.5° |
| C1 | C2 | S | N1 | 58.0° | 90.0° |
| C1 | C2 | S | O2S | 152.2° | 23.6° |
| C8A | C1 | C2 | C3 | 0.2° | 0.0° |
| C8A | C1 | C2 | S | 180.0° | 180.0° |
| C1 | C8A | C4A | C4 | 0.3° | 0.0° |
| C1 | C8A | C4A | C5 | 179.9° | 180.0° |
| C1 | C8A | C4A | C8 | 179.9° | 180.0° |
| C1 | C8A | C8 | C7 | 179.9° | 180.0° |
| C1 | C8A | C8 | H8 | 0.0° | 0.1° |
| H1 | C1 | C2 | C3 | 179.8° | 179.7° |
| H1 | C1 | C2 | S | 0.0° | 0.2° |
| H1 | C1 | C8A | C4A | 180.0° | 179.7° |
| H1 | C1 | C8A | C8 | 0.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C4A | 0.0° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | S | O1S | 149.8° | 23.5° |
| C3 | C2 | S | N1 | 121.8° | 90.0° |
| C3 | C2 | S | O2S | 28.0° | 156.4° |
| S | C2 | C3 | C4 | 180.0° | 179.9° |
| S | C2 | C3 | H3 | 0.0° | 0.0° |
| C2 | S | O1S | N1 | 99.2° | 114.1° |
| C2 | S | O1S | O2S | 121.3° | 122.9° |
| C2 | S | N1 | O2S | 135.9° | 113.5° |
| C2 | S | N1 | CA | 99.5° | 65.1° |
| C2 | S | N1 | H | 20.5° | 114.8° |
| C3 | C4 | C4A | H4 | 180.0° | 179.9° |
| C3 | C4 | C4A | C5 | 180.0° | 180.0° |
| C3 | C4 | C4A | C8A | 0.2° | 0.1° |
| H3 | C3 | C4 | C4A | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C4A | C5 | C8A | 179.8° | 179.9° |
| C4 | C4A | C5 | C6 | 180.0° | 180.0° |
| C4 | C4A | C5 | N | 0.5° | 0.0° |
| C4 | C4A | C8A | C8 | 179.8° | 180.0° |
| H4 | C4 | C4A | C5 | 0.0° | 0.1° |
| H4 | C4 | C4A | C8A | 179.8° | 180.0° |
| C4A | C5 | C6 | N | 179.6° | 180.0° |
| C4A | C5 | C6 | C7 | 0.4° | 0.1° |
| C4A | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4A | C8A | C8 | 0.0° | 0.1° |
| C4A | C5 | N | CM1 | 74.8° | 120.0° |
| C4A | C5 | N | CM2 | 106.9° | 116.1° |
| C8A | C4A | C5 | C6 | 0.2° | 0.1° |
| C8A | C4A | C5 | N | 179.7° | 179.9° |
| C4A | C8A | C8 | C7 | 0.0° | 0.1° |
| C4A | C8A | C8 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| C6 | C5 | N | CM1 | 105.6° | 60.0° |
| C6 | C5 | N | CM2 | 72.7° | 64.0° |
| N | C5 | C6 | C7 | 180.0° | 179.9° |
| N | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | N | CM1 | CM2 | 178.2° | 124.0° |
| C5 | N | CM1 | HM11 | 180.0° | 60.0° |
| C5 | N | CM1 | HM12 | 60.0° | 180.0° |
| C5 | N | CM1 | HM13 | 60.0° | 59.9° |
| C5 | N | CM2 | HM21 | 180.0° | 60.0° |
| C5 | N | CM2 | HM22 | 60.0° | 180.0° |
| C5 | N | CM2 | HM23 | 60.0° | 60.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| H6 | C6 | C7 | C8 | 179.6° | 180.0° |
| H6 | C6 | C7 | H7 | 0.4° | 0.0° |
| C7 | C8 | C8A | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C8A | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| N | CM1 | HM11 | HM12 | 120.0° | 120.0° |
| N | CM1 | HM11 | HM13 | 120.0° | 120.0° |
| N | CM1 | HM12 | HM13 | 120.0° | 120.0° |
| CM1 | N | CM2 | HM21 | 1.8° | 176.0° |
| CM1 | N | CM2 | HM22 | 121.8° | 56.0° |
| CM1 | N | CM2 | HM23 | 118.2° | 64.0° |
| CM2 | N | CM1 | HM11 | 1.8° | 64.0° |
| CM2 | N | CM1 | HM12 | 118.1° | 56.0° |
| CM2 | N | CM1 | HM13 | 121.8° | 176.1° |
| N | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| N | CM2 | HM21 | HM23 | 120.0° | 120.0° |
| N | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| HM11 | CM1 | HM12 | HM13 | 120.0° | 120.0° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| O1S | S | N1 | O2S | 116.5° | 132.9° |
| O1S | S | N1 | CA | 153.0° | 48.5° |
| O1S | S | N1 | H | 87.0° | 131.7° |
| S | N1 | CA | H | 120.0° | 179.9° |
| S | N1 | CA | C | 77.2° | 114.4° |
| S | N1 | CA | CB | 162.7° | 125.6° |
| S | N1 | CA | HA | 43.5° | 5.7° |
| O2S | S | N1 | CA | 36.4° | 178.6° |
| O2S | S | N1 | H | 156.4° | 1.3° |
| N1 | CA | C | CB | 121.7° | 120.0° |
| N1 | CA | C | HA | 119.1° | 120.0° |
| N1 | CA | CB | HA | 119.0° | 119.9° |
| N1 | CA | C | O | 30.9° | 0.1° |
| N1 | CA | C | N2 | 145.8° | 180.0° |
| N1 | CA | CB | CG | 70.7° | 65.3° |
| N1 | CA | CB | HB2 | 49.3° | 54.7° |
| N1 | CA | CB | HB3 | 169.4° | 174.6° |
| H | N1 | CA | C | 162.8° | 65.5° |
| H | N1 | CA | CB | 42.7° | 54.5° |
| H | N1 | CA | HA | 76.5° | 174.4° |
| C | CA | CB | HA | 120.7° | 120.1° |
| CA | C | O | N2 | 176.5° | 179.9° |
| C | CA | CB | CG | 169.0° | 174.7° |
| C | CA | CB | HB2 | 71.0° | 65.3° |
| C | CA | CB | HB3 | 49.1° | 54.6° |
| CA | C | N2 | CA1 | 177.4° | 180.0° |
| CA | C | N2 | H2 | 2.5° | 0.0° |
| CB | CA | C | O | 90.7° | 120.1° |
| CB | CA | C | N2 | 92.5° | 60.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | HB3 | 120.0° | 120.1° |
| CA | CB | HB2 | HB3 | 118.0° | 120.0° |
| CA | CB | CG | CD | 113.8° | 175.6° |
| CA | CB | CG | HG2 | 126.2° | 64.4° |
| CA | CB | CG | HG3 | 6.2° | 55.5° |
| HA | CA | C | O | 150.0° | 120.0° |
| HA | CA | C | N2 | 26.7° | 59.9° |
| HA | CA | CB | CG | 48.4° | 54.6° |
| HA | CA | CB | HB2 | 168.4° | 174.6° |
| HA | CA | CB | HB3 | 71.6° | 65.5° |
| O | C | N2 | CA1 | 5.9° | 0.1° |
| O | C | N2 | H2 | 174.1° | 179.9° |
| C | N2 | CA1 | H2 | 180.0° | 180.0° |
| C | N2 | CA1 | C9 | 72.8° | 180.0° |
| C | N2 | CA1 | HA2 | 47.2° | 60.0° |
| C | N2 | CA1 | HA3 | 167.2° | 60.0° |
| CG | CB | HB2 | HB3 | 118.0° | 120.0° |
| CB | CG | CD | HG2 | 120.0° | 120.0° |
| CB | CG | CD | HG3 | 120.0° | 120.0° |
| CB | CG | HG2 | HG3 | 118.8° | 119.9° |
| CB | CG | CD | OE1 | 78.5° | 0.0° |
| CB | CG | CD | OE2 | 101.7° | 180.0° |
| HB2 | CB | CG | CD | 6.2° | 55.5° |
| HB2 | CB | CG | HG2 | 113.8° | 175.6° |
| HB2 | CB | CG | HG3 | 126.2° | 64.5° |
| HB3 | CB | CG | CD | 126.2° | 64.4° |
| HB3 | CB | CG | HG2 | 6.2° | 55.7° |
| HB3 | CB | CG | HG3 | 113.8° | 175.6° |
| CD | CG | HG2 | HG3 | 118.8° | 120.0° |
| CG | CD | OE1 | OE2 | 179.7° | 179.9° |
| CG | CD | OE2 | HE2 | 179.7° | 180.0° |
| HG2 | CG | CD | OE1 | 161.5° | 120.0° |
| HG2 | CG | CD | OE2 | 18.3° | 59.9° |
| HG3 | CG | CD | OE1 | 41.5° | 120.0° |
| HG3 | CG | CD | OE2 | 138.2° | 60.0° |
| OE1 | CD | OE2 | HE2 | 0.0° | 0.1° |
| N2 | CA1 | C9 | HA2 | 120.0° | 120.1° |
| N2 | CA1 | C9 | HA3 | 120.0° | 120.0° |
| N2 | CA1 | HA2 | HA3 | 120.6° | 120.0° |
| N2 | CA1 | C9 | O1 | 9.4° | 0.0° |
| N2 | CA1 | C9 | N3 | 170.4° | 180.0° |
| H2 | N2 | CA1 | C9 | 107.2° | 0.0° |
| H2 | N2 | CA1 | HA2 | 132.8° | 120.1° |
| H2 | N2 | CA1 | HA3 | 12.8° | 120.0° |
| C9 | CA1 | HA2 | HA3 | 120.6° | 119.9° |
| CA1 | C9 | O1 | N3 | 179.8° | 179.9° |
| CA1 | C9 | N3 | CA2 | 179.4° | 180.0° |
| CA1 | C9 | N3 | H5 | 0.6° | 0.0° |
| HA2 | CA1 | C9 | O1 | 129.4° | 120.0° |
| HA2 | CA1 | C9 | N3 | 50.4° | 59.9° |
| HA3 | CA1 | C9 | O1 | 110.6° | 120.1° |
| HA3 | CA1 | C9 | N3 | 69.6° | 60.0° |
| O1 | C9 | N3 | CA2 | 0.5° | 0.0° |
| O1 | C9 | N3 | H5 | 179.5° | 180.0° |
| C9 | N3 | CA2 | H5 | 180.0° | 180.0° |
| C9 | N3 | CA2 | CC | 138.9° | 85.0° |
| C9 | N3 | CA2 | CB1 | 95.4° | 155.0° |
| C9 | N3 | CA2 | HA1 | 22.3° | 35.0° |
| N3 | CA2 | CC | CB1 | 123.7° | 120.0° |
| N3 | CA2 | CC | HA1 | 118.8° | 120.0° |
| N3 | CA2 | CB1 | HA1 | 119.0° | 120.0° |
| N3 | CA2 | CC | O2 | 154.5° | 15.0° |
| N3 | CA2 | CC | CE | 25.9° | 165.0° |
| N3 | CA2 | CB1 | CG1 | 62.0° | 65.0° |
| N3 | CA2 | CB1 | HB21 | 58.1° | 55.0° |
| N3 | CA2 | CB1 | HB31 | 178.0° | 175.0° |
| H5 | N3 | CA2 | CC | 41.1° | 95.0° |
| H5 | N3 | CA2 | CB1 | 84.6° | 25.0° |
| H5 | N3 | CA2 | HA1 | 157.7° | 144.9° |
| CC | CA2 | CB1 | HA1 | 116.4° | 120.0° |
| CA2 | CC | O2 | CE | 125.1° | 180.0° |
| CC | CA2 | CB1 | CG1 | 173.4° | 175.0° |
| CC | CA2 | CB1 | HB21 | 66.6° | 65.0° |
| CC | CA2 | CB1 | HB31 | 53.4° | 55.0° |
| CA2 | CC | CE | H11 | 170.0° | 60.0° |
| CA2 | CC | CE | H21 | 50.0° | 60.0° |
| CA2 | CC | CE | CL1 | 70.0° | 180.0° |
| CB1 | CA2 | CC | O2 | 81.8° | 105.0° |
| CB1 | CA2 | CC | CE | 149.7° | 75.0° |
| CA2 | CB1 | CG1 | HB21 | 120.0° | 120.0° |
| CA2 | CB1 | CG1 | HB31 | 120.0° | 120.1° |
| CA2 | CB1 | HB21 | HB31 | 117.4° | 120.1° |
| CA2 | CB1 | CG1 | CD1 | 178.3° | 180.0° |
| CA2 | CB1 | CG1 | HG21 | 58.3° | 60.0° |
| CA2 | CB1 | CG1 | HG31 | 61.7° | 60.0° |
| HA1 | CA2 | CC | O2 | 35.6° | 135.1° |
| HA1 | CA2 | CC | CE | 92.9° | 45.0° |
| HA1 | CA2 | CB1 | CG1 | 57.0° | 55.0° |
| HA1 | CA2 | CB1 | HB21 | 177.0° | 175.0° |
| HA1 | CA2 | CB1 | HB31 | 63.0° | 65.0° |
| O2 | CC | CE | H11 | 67.0° | 120.0° |
| O2 | CC | CE | H21 | 173.0° | 119.9° |
| O2 | CC | CE | CL1 | 52.9° | 0.0° |
| CC | CE | H11 | H21 | 120.0° | 120.1° |
| CC | CE | H11 | CL1 | 120.0° | 120.0° |
| CC | CE | H21 | CL1 | 120.0° | 119.9° |
| CG1 | CB1 | HB21 | HB31 | 117.4° | 120.0° |
| CB1 | CG1 | CD1 | HG21 | 120.0° | 120.0° |
| CB1 | CG1 | CD1 | HG31 | 120.0° | 120.0° |
| CB1 | CG1 | HG21 | HG31 | 120.0° | 120.0° |
| CB1 | CG1 | CD1 | NE | 176.7° | 180.0° |
| CB1 | CG1 | CD1 | HD2 | 63.3° | 60.0° |
| CB1 | CG1 | CD1 | HD3 | 56.7° | 60.0° |
| HB21 | CB1 | CG1 | CD1 | 61.7° | 60.0° |
| HB21 | CB1 | CG1 | HG21 | 178.3° | 180.0° |
| HB21 | CB1 | CG1 | HG31 | 58.3° | 60.0° |
| HB31 | CB1 | CG1 | CD1 | 58.3° | 60.0° |
| HB31 | CB1 | CG1 | HG21 | 61.8° | 60.0° |
| HB31 | CB1 | CG1 | HG31 | 178.2° | 180.0° |
| CD1 | CG1 | HG21 | HG31 | 120.0° | 120.0° |
| CG1 | CD1 | NE | HD2 | 120.0° | 120.0° |
| CG1 | CD1 | NE | HD3 | 120.0° | 120.0° |
| CG1 | CD1 | HD2 | HD3 | 118.2° | 120.0° |
| CG1 | CD1 | NE | CZ | 173.6° | 180.0° |
| CG1 | CD1 | NE | HE | 6.4° | 0.0° |
| HG21 | CG1 | CD1 | NE | 56.7° | 60.0° |
| HG21 | CG1 | CD1 | HD2 | 176.7° | 180.0° |
| HG21 | CG1 | CD1 | HD3 | 63.3° | 60.0° |
| HG31 | CG1 | CD1 | NE | 63.3° | 60.0° |
| HG31 | CG1 | CD1 | HD2 | 56.7° | 60.0° |
| HG31 | CG1 | CD1 | HD3 | 176.7° | 180.0° |
| NE | CD1 | HD2 | HD3 | 118.2° | 120.0° |
| CD1 | NE | CZ | HE | 180.0° | 180.0° |
| CD1 | NE | CZ | NH1 | 0.0° | 0.0° |
| CD1 | NE | CZ | NH2 | 178.7° | 180.0° |
| HD2 | CD1 | NE | CZ | 53.6° | 60.0° |
| HD2 | CD1 | NE | HE | 126.4° | 120.0° |
| HD3 | CD1 | NE | CZ | 66.3° | 60.0° |
| HD3 | CD1 | NE | HE | 113.6° | 120.0° |
| NE | CZ | NH1 | NH2 | 178.7° | 180.0° |
| NE | CZ | NH1 | HH11 | 178.7° | 0.0° |
| NE | CZ | NH1 | HH12 | 1.4° | 180.0° |
| NE | CZ | NH2 | HH21 | 178.7° | 180.0° |
| NE | CZ | NH2 | HH22 | 1.3° | 0.0° |
| HE | NE | CZ | NH1 | 179.9° | 180.0° |
| HE | NE | CZ | NH2 | 1.3° | 0.0° |
| CZ | NH1 | HH11 | HH12 | 180.0° | 180.0° |
| NH1 | CZ | NH2 | HH21 | 0.0° | 0.0° |
| NH1 | CZ | NH2 | HH22 | 180.0° | 180.0° |
| NH2 | CZ | NH1 | HH11 | 0.0° | 180.0° |
| NH2 | CZ | NH1 | HH12 | 180.0° | 0.0° |
| CZ | NH2 | HH21 | HH22 | 180.0° | 180.0° |
| H11 | CE | H21 | CL1 | 120.0° | 120.0° |
