CML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | SG | sing | 1.81Å | 1.85Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| SG | CB | sing | 1.81Å | 1.82Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| O5 | C4 | doub | 1.21Å | 1.26Å | |
| C4 | O4 | sing | 1.34Å | 1.25Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 122.7° | 120.0° |
| O | C | CA | 120.5° | 120.0° |
| O1 | C1 | O2 | 125.2° | 120.0° |
| O1 | C1 | C2 | 117.6° | 120.0° |
| O2 | C1 | C2 | 117.1° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 117.1° |
| C1 | C2 | SG | 111.4° | 109.5° |
| C1 | C2 | C3 | 108.8° | 109.5° |
| C1 | C2 | H1 | 108.9° | 109.5° |
| SG | C2 | C3 | 110.5° | 109.4° |
| C2 | SG | CB | 98.1° | 103.0° |
| SG | C2 | H1 | 107.3° | 109.5° |
| C2 | C3 | C4 | 111.9° | 109.5° |
| C2 | C3 | H31 | 108.7° | 109.4° |
| C2 | C3 | H32 | 108.1° | 109.4° |
| C3 | C2 | H1 | 109.9° | 109.5° |
| OXT | C | CA | 116.7° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | CB | 109.8° | 109.4° |
| C | CA | N | 110.9° | 109.4° |
| C | CA | HA | 109.5° | 109.5° |
| SG | CB | CA | 115.1° | 109.4° |
| SG | CB | HB1 | 107.6° | 109.5° |
| SG | CB | HB2 | 106.3° | 109.4° |
| CB | CA | N | 112.9° | 109.5° |
| CA | CB | HB1 | 107.6° | 109.5° |
| CA | CB | HB2 | 106.3° | 109.5° |
| CB | CA | HA | 107.4° | 109.5° |
| C3 | C4 | O5 | 117.1° | 120.0° |
| C3 | C4 | O4 | 117.4° | 120.0° |
| C4 | C3 | H31 | 108.7° | 109.4° |
| C4 | C3 | H32 | 108.1° | 109.5° |
| N | CA | HA | 106.1° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| O5 | C4 | O4 | 125.5° | 120.0° |
| C4 | O4 | HO4 | 109.5° | 117.0° |
| H31 | C3 | H32 | 111.4° | 109.5° |
| HB1 | CB | HB2 | 114.0° | 109.5° |
| H | N | H2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 179.8° | 180.0° |
| O | C | CA | CB | 67.5° | 100.0° |
| O | C | CA | N | 166.9° | 20.0° |
| O | C | CA | HA | 50.1° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O1 | C1 | O2 | C2 | 179.8° | 180.0° |
| O1 | C1 | C2 | SG | 15.5° | 110.0° |
| O1 | C1 | C2 | C3 | 137.6° | 130.0° |
| O1 | C1 | C2 | H1 | 102.6° | 10.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| O2 | C1 | C2 | SG | 164.3° | 70.0° |
| O2 | C1 | C2 | C3 | 42.2° | 50.0° |
| O2 | C1 | C2 | H1 | 77.6° | 170.0° |
| C1 | C2 | SG | C3 | 121.1° | 120.0° |
| C1 | C2 | SG | H1 | 119.1° | 120.0° |
| C1 | C2 | C3 | H1 | 119.2° | 120.1° |
| C1 | C2 | SG | CB | 167.2° | 65.0° |
| C1 | C2 | C3 | C4 | 65.7° | 175.0° |
| C1 | C2 | C3 | H31 | 54.3° | 55.0° |
| C1 | C2 | C3 | H32 | 175.3° | 65.0° |
| C2 | C1 | O2 | HO2 | 179.8° | 180.0° |
| SG | C2 | C3 | H1 | 118.2° | 120.0° |
| C2 | SG | CB | CA | 176.4° | 180.0° |
| SG | C2 | C3 | C4 | 56.9° | 65.0° |
| SG | C2 | C3 | H31 | 176.9° | 175.0° |
| SG | C2 | C3 | H32 | 62.1° | 55.0° |
| C2 | SG | CB | HB1 | 63.5° | 60.0° |
| C2 | SG | CB | HB2 | 59.0° | 60.0° |
| C3 | C2 | SG | CB | 46.1° | 175.0° |
| C2 | C3 | C4 | H31 | 120.0° | 119.9° |
| C2 | C3 | C4 | H32 | 119.0° | 120.0° |
| C2 | C3 | C4 | O5 | 21.0° | 0.0° |
| C2 | C3 | C4 | O4 | 158.9° | 179.8° |
| C2 | C3 | H31 | H32 | 119.0° | 120.0° |
| OXT | C | CA | CB | 112.3° | 80.0° |
| OXT | C | CA | N | 13.2° | 160.0° |
| OXT | C | CA | HA | 130.1° | 39.9° |
| C | CA | CB | SG | 54.0° | 180.0° |
| C | CA | CB | N | 124.3° | 119.9° |
| C | CA | CB | HA | 119.0° | 120.0° |
| C | CA | N | HA | 118.9° | 120.0° |
| C | CA | CB | HB1 | 174.0° | 60.0° |
| C | CA | CB | HB2 | 63.4° | 60.0° |
| C | CA | N | H | 129.3° | 64.0° |
| C | CA | N | H2 | 9.3° | 60.0° |
| CA | C | OXT | HXT | 179.8° | 180.0° |
| SG | CB | CA | HB1 | 120.0° | 120.0° |
| SG | CB | CA | HB2 | 117.5° | 120.0° |
| SG | CB | CA | N | 70.3° | 60.0° |
| CB | SG | C2 | H1 | 73.7° | 55.0° |
| SG | CB | HB1 | HB2 | 117.7° | 120.0° |
| SG | CB | CA | HA | 173.0° | 60.0° |
| CB | CA | N | HA | 117.4° | 120.0° |
| CA | CB | HB1 | HB2 | 117.7° | 120.1° |
| CB | CA | N | H | 107.0° | 176.0° |
| CB | CA | N | H2 | 133.0° | 59.9° |
| C3 | C4 | O5 | O4 | 179.9° | 179.7° |
| C4 | C3 | H31 | H32 | 119.0° | 120.1° |
| C4 | C3 | C2 | H1 | 175.1° | 54.9° |
| C3 | C4 | O4 | HO4 | 179.9° | 179.7° |
| N | CA | CB | HB1 | 49.7° | 180.0° |
| N | CA | CB | HB2 | 172.2° | 59.9° |
| CA | N | H | H2 | 120.0° | 124.1° |
| O5 | C4 | C3 | H31 | 99.0° | 120.0° |
| O5 | C4 | C3 | H32 | 139.9° | 120.0° |
| O5 | C4 | O4 | HO4 | 0.0° | 0.0° |
| O4 | C4 | C3 | H31 | 81.1° | 60.3° |
| O4 | C4 | C3 | H32 | 39.9° | 59.8° |
| H31 | C3 | C2 | H1 | 64.9° | 65.0° |
| H32 | C3 | C2 | H1 | 56.1° | 175.0° |
| HB1 | CB | CA | HA | 67.0° | 60.0° |
| HB2 | CB | CA | HA | 55.5° | 180.0° |
| HA | CA | N | H | 10.4° | 56.0° |
| HA | CA | N | H2 | 109.6° | 179.9° |
