IYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.48Å | |
| S1 | SG | sing | 2.05Å | 2.04Å | |
| S1 | C3 | sing | 1.81Å | 1.82Å | |
| O3 | C5 | sing | 1.34Å | 1.32Å | |
| SG | C1 | sing | 1.81Å | 1.81Å | |
| CA | C1 | sing | 1.53Å | 1.52Å | |
| CA | CB | sing | 1.51Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | O2 | doub | 1.21Å | 1.25Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| OXT | CB | sing | 1.34Å | 1.31Å | |
| CB | O | doub | 1.21Å | 1.23Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | HB2 | sing | 1.09Å | 1.10Å | |
| C1 | HB3 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CA | C1 | 112.3° | 109.5° |
| N | CA | CB | 111.3° | 109.5° |
| N | CA | HA | 108.8° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.4° | 111.0° |
| SG | S1 | C3 | 102.3° | 103.0° |
| S1 | SG | C1 | 97.1° | 103.0° |
| S1 | C3 | C4 | 112.4° | 109.4° |
| S1 | C3 | H8 | 108.7° | 109.5° |
| S1 | C3 | H7 | 108.7° | 109.5° |
| O3 | C5 | C4 | 111.6° | 120.0° |
| O3 | C5 | O2 | 125.3° | 120.0° |
| C5 | O3 | H9 | 109.5° | 117.0° |
| SG | C1 | CA | 119.6° | 109.5° |
| SG | C1 | HB2 | 106.9° | 109.5° |
| SG | C1 | HB3 | 106.9° | 109.5° |
| C1 | CA | CB | 107.9° | 109.4° |
| C1 | CA | HA | 108.2° | 109.5° |
| CA | C1 | HB2 | 106.9° | 109.5° |
| CA | C1 | HB3 | 106.9° | 109.5° |
| CA | CB | OXT | 112.5° | 120.0° |
| CA | CB | O | 123.5° | 120.0° |
| CB | CA | HA | 108.2° | 109.4° |
| C4 | C5 | O2 | 123.1° | 120.0° |
| C5 | C4 | C3 | 108.5° | 109.4° |
| C5 | C4 | N1 | 111.0° | 109.5° |
| C5 | C4 | H1 | 108.1° | 109.5° |
| C3 | C4 | N1 | 112.5° | 109.5° |
| C3 | C4 | H1 | 108.0° | 109.5° |
| C4 | C3 | H8 | 108.7° | 109.5° |
| C4 | C3 | H7 | 108.8° | 109.5° |
| N1 | C4 | H1 | 108.7° | 109.5° |
| C4 | N1 | H10 | 109.5° | 111.0° |
| C4 | N1 | H11 | 109.5° | 111.0° |
| OXT | CB | O | 124.0° | 120.0° |
| CB | OXT | HXT | 109.5° | 117.0° |
| H10 | N1 | H11 | 109.5° | 110.9° |
| H8 | C3 | H7 | 109.4° | 109.5° |
| HB2 | C1 | HB3 | 109.4° | 109.4° |
| H2 | N | H | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA | C1 | SG | 62.6° | 65.5° |
| N | CA | C1 | CB | 123.1° | 120.0° |
| N | CA | C1 | HA | 120.1° | 120.1° |
| N | CA | CB | HA | 119.5° | 120.0° |
| N | CA | CB | OXT | 59.5° | 160.0° |
| N | CA | CB | O | 120.0° | 19.9° |
| N | CA | C1 | HB2 | 175.9° | 54.5° |
| N | CA | C1 | HB3 | 58.8° | 174.5° |
| CA | N | H2 | H | 120.0° | 124.0° |
| S1 | SG | C1 | CA | 136.4° | 76.8° |
| SG | S1 | C3 | C4 | 164.5° | 70.0° |
| SG | S1 | C3 | H8 | 75.1° | 49.9° |
| SG | S1 | C3 | H7 | 44.0° | 170.0° |
| S1 | SG | C1 | HB2 | 102.1° | 43.2° |
| S1 | SG | C1 | HB3 | 15.0° | 163.1° |
| C3 | S1 | SG | C1 | 120.9° | 85.0° |
| S1 | C3 | C4 | C5 | 53.6° | 180.0° |
| S1 | C3 | C4 | H8 | 120.4° | 120.0° |
| S1 | C3 | C4 | H7 | 120.5° | 120.0° |
| S1 | C3 | C4 | N1 | 176.8° | 60.0° |
| S1 | C3 | C4 | H1 | 63.3° | 60.0° |
| S1 | C3 | H8 | H7 | 118.6° | 120.0° |
| O3 | C5 | C4 | O2 | 179.5° | 179.9° |
| O3 | C5 | C4 | C3 | 176.4° | 80.0° |
| O3 | C5 | C4 | N1 | 59.6° | 160.0° |
| O3 | C5 | C4 | H1 | 59.5° | 40.0° |
| SG | C1 | CA | HB2 | 121.4° | 120.0° |
| SG | C1 | CA | HB3 | 121.4° | 120.0° |
| SG | C1 | CA | CB | 174.3° | 174.5° |
| SG | C1 | CA | HA | 57.4° | 54.5° |
| SG | C1 | HB2 | HB3 | 115.4° | 120.0° |
| C1 | CA | CB | HA | 116.8° | 119.9° |
| C1 | CA | CB | OXT | 176.8° | 80.0° |
| C1 | CA | CB | O | 3.7° | 100.1° |
| CA | C1 | HB2 | HB3 | 115.4° | 120.0° |
| C1 | CA | N | H2 | 180.0° | 52.8° |
| C1 | CA | N | H | 60.0° | 71.1° |
| CA | CB | OXT | O | 179.5° | 179.9° |
| CB | CA | C1 | HB2 | 52.9° | 65.5° |
| CB | CA | C1 | HB3 | 64.3° | 54.5° |
| CB | CA | N | H2 | 58.8° | 67.1° |
| CB | CA | N | H | 61.2° | 168.9° |
| CA | CB | OXT | HXT | 179.5° | 179.9° |
| C5 | C4 | C3 | N1 | 123.2° | 120.0° |
| C5 | C4 | C3 | H1 | 116.9° | 120.0° |
| C5 | C4 | N1 | H1 | 118.7° | 120.0° |
| C4 | C5 | O3 | H9 | 179.5° | 180.0° |
| C5 | C4 | N1 | H10 | 180.0° | 63.9° |
| C5 | C4 | N1 | H11 | 60.0° | 60.0° |
| C5 | C4 | C3 | H8 | 66.8° | 60.0° |
| C5 | C4 | C3 | H7 | 174.1° | 60.0° |
| O2 | C5 | C4 | C3 | 4.1° | 100.1° |
| O2 | C5 | C4 | N1 | 119.9° | 19.9° |
| O2 | C5 | O3 | H9 | 0.0° | 0.0° |
| O2 | C5 | C4 | H1 | 121.0° | 140.0° |
| C3 | C4 | N1 | H1 | 119.5° | 120.0° |
| C3 | C4 | N1 | H10 | 58.2° | 176.1° |
| C3 | C4 | N1 | H11 | 178.2° | 60.0° |
| C4 | C3 | H8 | H7 | 118.7° | 120.1° |
| C4 | N1 | H10 | H11 | 120.0° | 124.0° |
| N1 | C4 | C3 | H8 | 56.4° | 60.0° |
| N1 | C4 | C3 | H7 | 62.7° | 180.0° |
| OXT | CB | CA | HA | 60.0° | 39.9° |
| O | CB | CA | HA | 120.6° | 140.0° |
| O | CB | OXT | HXT | 0.0° | 0.0° |
| HA | CA | C1 | HB2 | 64.0° | 174.5° |
| HA | CA | C1 | HB3 | 178.9° | 65.5° |
| HA | CA | N | H2 | 60.3° | 172.9° |
| HA | CA | N | H | 179.7° | 48.9° |
| H1 | C4 | N1 | H10 | 61.3° | 56.1° |
| H1 | C4 | N1 | H11 | 58.7° | 180.0° |
| H1 | C4 | C3 | H8 | 176.3° | 180.0° |
| H1 | C4 | C3 | H7 | 57.2° | 60.0° |
