NYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | sing | 1.34Å | 1.34Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| OXF | CXQ | sing | 1.36Å | 1.36Å | |
| SG | CB | sing | 1.81Å | 1.83Å | |
| SG | CXP | sing | 1.76Å | 1.76Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CXQ | CXP | doub | 1.39Å | 1.40Å | Aromatic |
| CXQ | CXO | sing | 1.39Å | 1.40Å | Aromatic |
| CXP | CXH | sing | 1.39Å | 1.40Å | Aromatic |
| OXE | CXO | sing | 1.36Å | 1.38Å | |
| CXO | CXG | doub | 1.39Å | 1.40Å | Aromatic |
| CXH | CXN | doub | 1.38Å | 1.39Å | Aromatic |
| CXG | CXN | sing | 1.38Å | 1.40Å | Aromatic |
| CXN | CXJ | sing | 1.51Å | 1.53Å | |
| CXJ | CXI | sing | 1.53Å | 1.52Å | |
| CXJ | OXG | sing | 1.43Å | 1.50Å | |
| CXI | NXA | sing | 1.47Å | 1.49Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CXH | HXH | sing | 1.08Å | 1.08Å | |
| OXF | HOXF | sing | 0.97Å | 0.95Å | |
| OXE | HOXE | sing | 0.97Å | 0.95Å | |
| CXG | HXG | sing | 1.08Å | 1.08Å | |
| CXJ | HXJ | sing | 1.09Å | 1.10Å | |
| OXG | HOXG | sing | 0.97Å | 0.95Å | |
| CXI | HXI1 | sing | 1.09Å | 1.10Å | |
| CXI | HXI2 | sing | 1.09Å | 1.10Å | |
| NXA | HXA1 | sing | 1.01Å | 1.00Å | |
| NXA | HXA2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 121.9° | 120.0° |
| OXT | C | CA | 117.4° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| O | C | CA | 120.8° | 120.0° |
| C | CA | CB | 109.8° | 109.4° |
| C | CA | N | 108.2° | 109.5° |
| C | CA | HA | 110.5° | 109.5° |
| OXF | CXQ | CXP | 119.8° | 120.2° |
| OXF | CXQ | CXO | 119.8° | 120.1° |
| CXQ | OXF | HOXF | 109.5° | 114.0° |
| CB | SG | CXP | 110.6° | 103.0° |
| SG | CB | CA | 113.5° | 109.4° |
| SG | CB | HB1 | 108.2° | 109.5° |
| SG | CB | HB2 | 107.2° | 109.5° |
| SG | CXP | CXQ | 119.6° | 120.0° |
| SG | CXP | CXH | 118.4° | 120.1° |
| CB | CA | N | 110.8° | 109.5° |
| CB | CA | HA | 107.9° | 109.5° |
| CA | CB | HB1 | 108.2° | 109.5° |
| CA | CB | HB2 | 107.3° | 109.5° |
| CA | N | HN1 | 109.5° | 111.0° |
| CA | N | HN2 | 109.5° | 111.0° |
| N | CA | HA | 109.6° | 109.5° |
| CXP | CXQ | CXO | 119.9° | 119.8° |
| CXQ | CXP | CXH | 119.6° | 119.9° |
| CXQ | CXO | OXE | 119.7° | 120.0° |
| CXQ | CXO | CXG | 119.9° | 119.9° |
| CXP | CXH | CXN | 120.3° | 120.0° |
| CXP | CXH | HXH | 119.9° | 119.9° |
| OXE | CXO | CXG | 120.4° | 120.0° |
| CXO | OXE | HOXE | 109.5° | 114.1° |
| CXO | CXG | CXN | 119.6° | 120.2° |
| CXO | CXG | HXG | 120.2° | 119.9° |
| CXH | CXN | CXG | 119.8° | 120.2° |
| CXH | CXN | CXJ | 119.2° | 119.9° |
| CXN | CXH | HXH | 119.8° | 120.0° |
| CXG | CXN | CXJ | 120.1° | 119.9° |
| CXN | CXG | HXG | 120.2° | 119.9° |
| CXN | CXJ | CXI | 109.6° | 109.5° |
| CXN | CXJ | OXG | 109.6° | 109.5° |
| CXN | CXJ | HXJ | 109.4° | 109.5° |
| CXI | CXJ | OXG | 109.9° | 109.4° |
| CXJ | CXI | NXA | 113.4° | 109.5° |
| CXI | CXJ | HXJ | 109.1° | 109.5° |
| CXJ | CXI | HXI1 | 108.2° | 109.5° |
| CXJ | CXI | HXI2 | 107.3° | 109.4° |
| OXG | CXJ | HXJ | 109.1° | 109.5° |
| CXJ | OXG | HOXG | 109.5° | 114.0° |
| NXA | CXI | HXI1 | 108.2° | 109.5° |
| NXA | CXI | HXI2 | 107.3° | 109.5° |
| CXI | NXA | HXA1 | 109.5° | 111.0° |
| CXI | NXA | HXA2 | 109.5° | 111.0° |
| HN1 | N | HN2 | 109.5° | 111.0° |
| HB1 | CB | HB2 | 112.6° | 109.5° |
| HXI1 | CXI | HXI2 | 112.6° | 109.5° |
| HXA1 | NXA | HXA2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 180.0° | 180.0° |
| OXT | C | CA | CB | 120.8° | 80.0° |
| OXT | C | CA | N | 118.2° | 160.0° |
| OXT | C | CA | HA | 1.8° | 40.0° |
| O | C | CA | CB | 59.2° | 100.0° |
| O | C | CA | N | 61.8° | 20.0° |
| O | C | CA | HA | 178.2° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | CB | SG | 73.1° | 180.0° |
| C | CA | CB | N | 119.4° | 120.0° |
| C | CA | CB | HA | 120.6° | 120.0° |
| C | CA | N | HA | 120.6° | 120.0° |
| C | CA | N | HN1 | 10.1° | 64.0° |
| C | CA | N | HN2 | 109.9° | 60.0° |
| C | CA | CB | HB1 | 46.9° | 60.0° |
| C | CA | CB | HB2 | 168.7° | 60.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| OXF | CXQ | CXP | SG | 32.3° | 0.0° |
| OXF | CXQ | CXP | CXO | 172.4° | 179.9° |
| OXF | CXQ | CXP | CXH | 165.5° | 179.7° |
| OXF | CXQ | CXO | OXE | 12.0° | 0.1° |
| OXF | CXQ | CXO | CXG | 169.3° | 180.0° |
| SG | CB | CA | HB1 | 120.0° | 120.0° |
| SG | CB | CA | HB2 | 118.2° | 120.0° |
| SG | CB | CA | N | 167.5° | 60.0° |
| CB | SG | CXP | CXQ | 100.9° | 179.7° |
| CB | SG | CXP | CXH | 61.5° | 0.0° |
| SG | CB | CA | HA | 47.5° | 60.0° |
| SG | CB | HB1 | HB2 | 118.3° | 120.1° |
| CXP | SG | CB | CA | 141.5° | 180.0° |
| SG | CXP | CXQ | CXH | 162.2° | 179.7° |
| SG | CXP | CXQ | CXO | 155.3° | 179.9° |
| SG | CXP | CXH | CXN | 151.9° | 180.0° |
| CXP | SG | CB | HB1 | 98.5° | 60.0° |
| CXP | SG | CB | HB2 | 23.3° | 60.1° |
| SG | CXP | CXH | HXH | 28.2° | 0.1° |
| CB | CA | N | HA | 119.0° | 120.0° |
| CB | CA | N | HN1 | 130.5° | 176.0° |
| CB | CA | N | HN2 | 10.5° | 59.9° |
| CA | CB | HB1 | HB2 | 118.4° | 120.0° |
| CA | N | HN1 | HN2 | 120.0° | 124.0° |
| N | CA | CB | HB1 | 72.5° | 59.9° |
| N | CA | CB | HB2 | 49.2° | 180.0° |
| CXP | CXQ | CXO | OXE | 175.6° | 180.0° |
| CXP | CXQ | CXO | CXG | 3.1° | 0.1° |
| CXQ | CXP | CXH | CXN | 10.6° | 0.3° |
| CXQ | CXP | CXH | HXH | 169.4° | 179.8° |
| CXP | CXQ | OXF | HOXF | 151.0° | 90.0° |
| CXO | CXQ | CXP | CXH | 6.9° | 0.2° |
| CXQ | CXO | OXE | CXG | 178.7° | 179.9° |
| CXQ | CXO | CXG | CXN | 2.8° | 0.3° |
| CXO | CXQ | OXF | HOXF | 36.6° | 90.0° |
| CXQ | CXO | OXE | HOXE | 158.6° | 89.9° |
| CXQ | CXO | CXG | HXG | 177.2° | 179.9° |
| CXP | CXH | CXN | HXH | 180.0° | 179.9° |
| CXP | CXH | CXN | CXG | 10.3° | 0.1° |
| CXP | CXH | CXN | CXJ | 158.9° | 179.9° |
| OXE | CXO | CXG | CXN | 175.8° | 179.8° |
| OXE | CXO | CXG | HXG | 4.2° | 0.1° |
| CXO | CXG | CXN | CXH | 6.4° | 0.2° |
| CXO | CXG | CXN | HXG | 180.0° | 179.8° |
| CXO | CXG | CXN | CXJ | 162.7° | 179.8° |
| CXG | CXO | OXE | HOXE | 20.0° | 89.9° |
| CXH | CXN | CXG | CXJ | 169.1° | 180.0° |
| CXH | CXN | CXJ | CXI | 102.1° | 95.0° |
| CXH | CXN | CXJ | OXG | 137.2° | 145.0° |
| CXH | CXN | CXG | HXG | 173.6° | 180.0° |
| CXH | CXN | CXJ | HXJ | 17.5° | 25.0° |
| CXG | CXN | CXJ | CXI | 88.8° | 85.0° |
| CXG | CXN | CXJ | OXG | 32.0° | 35.0° |
| CXG | CXN | CXH | HXH | 169.7° | 180.0° |
| CXG | CXN | CXJ | HXJ | 151.6° | 155.0° |
| CXN | CXJ | CXI | OXG | 120.6° | 120.0° |
| CXN | CXJ | CXI | HXJ | 119.8° | 120.0° |
| CXN | CXJ | OXG | HXJ | 119.8° | 120.0° |
| CXN | CXJ | CXI | NXA | 171.4° | 180.0° |
| CXJ | CXN | CXH | HXH | 21.1° | 0.0° |
| CXJ | CXN | CXG | HXG | 17.3° | 0.0° |
| CXN | CXJ | OXG | HOXG | 173.5° | 60.0° |
| CXN | CXJ | CXI | HXI1 | 68.6° | 60.0° |
| CXN | CXJ | CXI | HXI2 | 53.1° | 60.0° |
| CXI | CXJ | OXG | HXJ | 119.6° | 120.0° |
| CXJ | CXI | NXA | HXI1 | 120.0° | 120.0° |
| CXJ | CXI | NXA | HXI2 | 118.3° | 120.0° |
| CXI | CXJ | OXG | HOXG | 53.0° | 60.0° |
| CXJ | CXI | HXI1 | HXI2 | 118.4° | 119.9° |
| CXJ | CXI | NXA | HXA1 | 110.0° | 56.1° |
| CXJ | CXI | NXA | HXA2 | 10.0° | 180.0° |
| OXG | CXJ | CXI | NXA | 68.0° | 60.0° |
| OXG | CXJ | CXI | HXI1 | 52.0° | 60.0° |
| OXG | CXJ | CXI | HXI2 | 173.7° | 180.0° |
| NXA | CXI | CXJ | HXJ | 51.7° | 60.0° |
| NXA | CXI | HXI1 | HXI2 | 118.4° | 120.0° |
| CXI | NXA | HXA1 | HXA2 | 120.0° | 123.9° |
| HN1 | N | CA | HA | 110.5° | 56.0° |
| HN2 | N | CA | HA | 129.5° | 180.0° |
| HA | CA | CB | HB1 | 167.5° | 180.0° |
| HA | CA | CB | HB2 | 70.8° | 60.0° |
| HXJ | CXJ | OXG | HOXG | 66.6° | 180.0° |
| HXJ | CXJ | CXI | HXI1 | 171.7° | NaN° |
| HXJ | CXJ | CXI | HXI2 | 66.7° | 60.0° |
| HXI1 | CXI | NXA | HXA1 | 130.0° | 64.0° |
| HXI1 | CXI | NXA | HXA2 | 110.0° | 60.0° |
| HXI2 | CXI | NXA | HXA1 | 8.3° | 176.0° |
| HXI2 | CXI | NXA | HXA2 | 128.3° | 60.0° |
