CGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | CC | sing | 1.46Å | 1.51Å | |
| N1 | CA | sing | 1.46Å | 1.51Å | |
| N1 | S4 | sing | 1.66Å | 1.78Å | |
| CC | C5 | sing | 1.51Å | 1.52Å | |
| CC | HC1 | sing | 1.09Å | 1.12Å | |
| CC | HC2 | sing | 1.09Å | 1.12Å | |
| CA | C34 | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| S4 | C17 | sing | 1.76Å | 1.78Å | |
| S4 | O32 | doub | 1.42Å | 1.43Å | |
| S4 | O33 | doub | 1.42Å | 1.43Å | |
| C5 | CD | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | CY | sing | 1.38Å | 1.44Å | Aromatic |
| CD | CE | sing | 1.39Å | 1.45Å | Aromatic |
| CD | HD | sing | 1.08Å | 1.10Å | |
| CE | CZ | doub | 1.38Å | 1.43Å | Aromatic |
| CE | HE | sing | 1.08Å | 1.10Å | |
| CZ | N11 | sing | 1.32Å | 1.38Å | Aromatic |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| N11 | CY | doub | 1.32Å | 1.40Å | Aromatic |
| CY | HY | sing | 1.08Å | 1.10Å | |
| C17 | CE2 | doub | 1.38Å | 1.45Å | Aromatic |
| C17 | CE1 | sing | 1.38Å | 1.44Å | Aromatic |
| CE2 | CD2 | sing | 1.38Å | 1.45Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CD2 | C20 | doub | 1.39Å | 1.47Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| C20 | CD1 | sing | 1.39Å | 1.47Å | Aromatic |
| C20 | O27 | sing | 1.36Å | 1.41Å | |
| CD1 | CE1 | doub | 1.38Å | 1.45Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| O27 | COM | sing | 1.43Å | 1.43Å | |
| COM | HOM1 | sing | 1.09Å | 1.11Å | |
| COM | HOM2 | sing | 1.09Å | 1.12Å | |
| COM | HOM3 | sing | 1.09Å | 1.11Å | |
| C34 | N35 | sing | 1.35Å | 1.33Å | |
| C34 | O47 | doub | 1.21Å | 1.23Å | |
| N35 | O48 | sing | 1.42Å | 1.38Å | |
| N35 | H49 | sing | 0.97Å | 1.02Å | |
| CB | CG2 | sing | 1.53Å | 1.53Å | |
| CB | CG1 | sing | 1.53Å | 1.53Å | |
| CB | HB | sing | 1.09Å | 1.12Å | |
| CG2 | HG21 | sing | 1.09Å | 1.11Å | |
| CG2 | HG22 | sing | 1.09Å | 1.12Å | |
| CG2 | HG23 | sing | 1.09Å | 1.11Å | |
| CG1 | HG11 | sing | 1.09Å | 1.12Å | |
| CG1 | HG12 | sing | 1.09Å | 1.11Å | |
| CG1 | HG13 | sing | 1.09Å | 1.11Å | |
| O48 | H50 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CC | N1 | CA | 124.1° | 120.1° |
| CC | N1 | S4 | 115.2° | 119.9° |
| N1 | CC | C5 | 119.8° | 109.5° |
| N1 | CC | HC1 | 108.5° | 109.4° |
| N1 | CC | HC2 | 108.5° | 109.5° |
| CA | N1 | S4 | 115.2° | 120.0° |
| N1 | CA | C34 | 110.8° | 109.4° |
| N1 | CA | CB | 121.5° | 109.5° |
| N1 | CA | HA | 100.2° | 109.5° |
| N1 | S4 | C17 | 109.8° | 107.3° |
| N1 | S4 | O32 | 103.5° | 105.8° |
| N1 | S4 | O33 | 103.3° | 105.7° |
| C5 | CC | HC1 | 108.5° | 109.5° |
| C5 | CC | HC2 | 108.5° | 109.5° |
| CC | C5 | CD | 121.3° | 120.4° |
| CC | C5 | CY | 123.0° | 120.4° |
| HC1 | CC | HC2 | 101.5° | 109.4° |
| C34 | CA | CB | 112.4° | 109.5° |
| C34 | CA | HA | 112.3° | 109.4° |
| CA | C34 | N35 | 115.6° | 120.0° |
| CA | C34 | O47 | 123.4° | 120.0° |
| CB | CA | HA | 98.0° | 109.5° |
| CA | CB | CG2 | 113.4° | 109.4° |
| CA | CB | CG1 | 113.9° | 109.5° |
| CA | CB | HB | 102.6° | 109.5° |
| C17 | S4 | O32 | 110.4° | 105.8° |
| C17 | S4 | O33 | 109.5° | 105.7° |
| S4 | C17 | CE2 | 120.9° | 120.0° |
| S4 | C17 | CE1 | 119.4° | 119.9° |
| O32 | S4 | O33 | 119.6° | 125.4° |
| CD | C5 | CY | 115.7° | 119.2° |
| C5 | CD | CE | 121.5° | 118.4° |
| C5 | CD | HD | 119.4° | 120.8° |
| C5 | CY | N11 | 123.4° | 120.7° |
| C5 | CY | HY | 119.8° | 119.6° |
| CE | CD | HD | 119.0° | 120.8° |
| CD | CE | CZ | 117.7° | 119.2° |
| CD | CE | HE | 121.6° | 120.4° |
| CZ | CE | HE | 120.7° | 120.4° |
| CE | CZ | N11 | 122.3° | 120.8° |
| CE | CZ | HZ | 120.6° | 119.6° |
| N11 | CZ | HZ | 117.1° | 119.6° |
| CZ | N11 | CY | 119.3° | 121.7° |
| N11 | CY | HY | 116.7° | 119.6° |
| CE2 | C17 | CE1 | 119.7° | 120.1° |
| C17 | CE2 | CD2 | 120.2° | 120.1° |
| C17 | CE2 | HE2 | 119.8° | 119.9° |
| C17 | CE1 | CD1 | 120.5° | 120.0° |
| C17 | CE1 | HE1 | 119.5° | 120.0° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CE2 | CD2 | C20 | 120.7° | 120.0° |
| CE2 | CD2 | HD2 | 119.2° | 120.0° |
| C20 | CD2 | HD2 | 120.1° | 120.0° |
| CD2 | C20 | CD1 | 118.0° | 119.8° |
| CD2 | C20 | O27 | 121.1° | 120.1° |
| CD1 | C20 | O27 | 121.0° | 120.1° |
| C20 | CD1 | CE1 | 120.9° | 120.0° |
| C20 | CD1 | HD1 | 120.2° | 120.1° |
| C20 | O27 | COM | 116.8° | 106.8° |
| CE1 | CD1 | HD1 | 118.9° | 120.0° |
| CD1 | CE1 | HE1 | 120.0° | 120.0° |
| O27 | COM | HOM1 | 116.8° | 109.5° |
| O27 | COM | HOM2 | 109.5° | 109.4° |
| O27 | COM | HOM3 | 109.6° | 109.5° |
| HOM1 | COM | HOM2 | 109.6° | 109.5° |
| HOM1 | COM | HOM3 | 109.6° | 109.5° |
| HOM2 | COM | HOM3 | 100.6° | 109.5° |
| N35 | C34 | O47 | 121.1° | 120.0° |
| C34 | N35 | O48 | 119.7° | 120.0° |
| C34 | N35 | H49 | 118.1° | 120.0° |
| O48 | N35 | H49 | 122.2° | 120.0° |
| N35 | O48 | H50 | 119.6° | 106.8° |
| CG2 | CB | CG1 | 106.7° | 109.5° |
| CG2 | CB | HB | 110.4° | 109.4° |
| CB | CG2 | HG21 | 113.4° | 109.4° |
| CB | CG2 | HG22 | 110.8° | 109.5° |
| CB | CG2 | HG23 | 110.8° | 109.5° |
| CG1 | CB | HB | 109.8° | 109.5° |
| CB | CG1 | HG11 | 113.9° | 109.5° |
| CB | CG1 | HG12 | 110.5° | 109.5° |
| CB | CG1 | HG13 | 110.5° | 109.4° |
| HG21 | CG2 | HG22 | 110.7° | 109.5° |
| HG21 | CG2 | HG23 | 110.8° | 109.4° |
| HG22 | CG2 | HG23 | 99.5° | 109.5° |
| HG11 | CG1 | HG12 | 110.6° | 109.5° |
| HG11 | CG1 | HG13 | 110.6° | 109.4° |
| HG12 | CG1 | HG13 | 99.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CC | N1 | CA | S4 | 152.3° | 179.9° |
| N1 | CC | C5 | HC1 | 125.3° | 120.0° |
| N1 | CC | C5 | HC2 | 125.3° | 120.0° |
| N1 | CC | HC1 | HC2 | 114.1° | 120.0° |
| CC | N1 | CA | C34 | 68.2° | 61.7° |
| CC | N1 | CA | CB | 67.0° | 58.3° |
| CC | N1 | CA | HA | 173.0° | 178.4° |
| CC | N1 | S4 | C17 | 77.0° | 90.1° |
| CC | N1 | S4 | O32 | 40.9° | 22.5° |
| CC | N1 | S4 | O33 | 166.3° | 157.4° |
| N1 | CC | C5 | CD | 50.5° | 98.0° |
| N1 | CC | C5 | CY | 129.4° | 82.3° |
| CA | N1 | CC | C5 | 107.4° | 87.2° |
| CA | N1 | CC | HC1 | 17.9° | 32.8° |
| CA | N1 | CC | HC2 | 127.3° | 152.7° |
| N1 | CA | C34 | CB | 139.5° | 120.0° |
| N1 | CA | C34 | HA | 111.1° | 120.0° |
| N1 | CA | CB | HA | 107.2° | 120.1° |
| CA | N1 | S4 | C17 | 77.9° | 90.0° |
| CA | N1 | S4 | O32 | 164.3° | 157.4° |
| CA | N1 | S4 | O33 | 38.9° | 22.5° |
| N1 | CA | C34 | N35 | 112.1° | 150.1° |
| N1 | CA | C34 | O47 | 68.4° | 30.1° |
| N1 | CA | CB | CG2 | 126.6° | 58.7° |
| N1 | CA | CB | CG1 | 4.3° | 178.7° |
| N1 | CA | CB | HB | 114.4° | 61.2° |
| S4 | N1 | CC | C5 | 100.3° | 92.7° |
| S4 | N1 | CC | HC1 | 134.5° | 147.3° |
| S4 | N1 | CC | HC2 | 25.0° | 27.3° |
| S4 | N1 | CA | C34 | 84.1° | 118.4° |
| S4 | N1 | CA | CB | 140.7° | 121.6° |
| S4 | N1 | CA | HA | 34.6° | 1.5° |
| N1 | S4 | C17 | O32 | 113.5° | 112.6° |
| N1 | S4 | C17 | O33 | 112.8° | 112.5° |
| N1 | S4 | O32 | O33 | 114.1° | 123.2° |
| N1 | S4 | C17 | CE2 | 86.3° | 90.0° |
| N1 | S4 | C17 | CE1 | 91.9° | 90.1° |
| C5 | CC | HC1 | HC2 | 114.2° | 120.0° |
| CC | C5 | CD | CY | 180.0° | 179.8° |
| CC | C5 | CD | CE | 180.0° | 180.0° |
| CC | C5 | CD | HD | 0.0° | 0.1° |
| CC | C5 | CY | N11 | 179.9° | 179.6° |
| CC | C5 | CY | HY | 0.0° | 0.2° |
| HC1 | CC | C5 | CD | 175.8° | 22.0° |
| HC1 | CC | C5 | CY | 4.2° | 157.7° |
| HC2 | CC | C5 | CD | 74.7° | 142.0° |
| HC2 | CC | C5 | CY | 105.3° | 37.8° |
| C34 | CA | CB | HA | 118.2° | 119.9° |
| CA | C34 | N35 | O47 | 179.5° | 179.9° |
| CA | C34 | N35 | O48 | 179.6° | 180.0° |
| CA | C34 | N35 | H49 | 0.3° | 0.1° |
| C34 | CA | CB | CG2 | 98.8° | 178.7° |
| C34 | CA | CB | CG1 | 138.9° | 61.3° |
| C34 | CA | CB | HB | 20.2° | 58.8° |
| CB | CA | C34 | N35 | 108.4° | 89.9° |
| CB | CA | C34 | O47 | 71.1° | 89.9° |
| CA | CB | CG2 | CG1 | 126.3° | 120.0° |
| CA | CB | CG2 | HB | 114.5° | 120.0° |
| CA | CB | CG1 | HB | 114.5° | 120.0° |
| CA | CB | CG2 | HG21 | 180.0° | 180.0° |
| CA | CB | CG2 | HG22 | 54.7° | 60.0° |
| CA | CB | CG2 | HG23 | 54.7° | 60.1° |
| CA | CB | CG1 | HG11 | 180.0° | 60.0° |
| CA | CB | CG1 | HG12 | 54.7° | 60.0° |
| CA | CB | CG1 | HG13 | 54.8° | 180.0° |
| HA | CA | C34 | N35 | 1.0° | 30.1° |
| HA | CA | C34 | O47 | 179.5° | 150.1° |
| HA | CA | CB | CG2 | 19.4° | 61.3° |
| HA | CA | CB | CG1 | 102.9° | 58.7° |
| HA | CA | CB | HB | 138.4° | 178.7° |
| C17 | S4 | O32 | O33 | 128.4° | 123.1° |
| S4 | C17 | CE2 | CE1 | 178.2° | 179.9° |
| S4 | C17 | CE2 | CD2 | 177.9° | 179.9° |
| S4 | C17 | CE2 | HE2 | 2.1° | 0.0° |
| S4 | C17 | CE1 | CD1 | 177.9° | 179.7° |
| S4 | C17 | CE1 | HE1 | 2.2° | 0.0° |
| O32 | S4 | C17 | CE2 | 27.2° | 157.3° |
| O32 | S4 | C17 | CE1 | 154.6° | 22.5° |
| O33 | S4 | C17 | CE2 | 160.9° | 22.5° |
| O33 | S4 | C17 | CE1 | 20.9° | 157.3° |
| C5 | CD | CE | HD | 180.0° | 180.0° |
| C5 | CD | CE | CZ | 0.0° | 0.0° |
| C5 | CD | CE | HE | 180.0° | 180.0° |
| CD | C5 | CY | N11 | 0.0° | 0.6° |
| CD | C5 | CY | HY | 180.0° | 180.0° |
| CY | C5 | CD | CE | 0.0° | 0.2° |
| CY | C5 | CD | HD | 180.0° | 179.7° |
| C5 | CY | N11 | CZ | 0.0° | 0.7° |
| C5 | CY | N11 | HY | 180.0° | 179.4° |
| CD | CE | CZ | HE | 180.0° | 180.0° |
| CD | CE | CZ | N11 | 0.0° | 0.0° |
| CD | CE | CZ | HZ | 180.0° | 180.0° |
| HD | CD | CE | CZ | 180.0° | 180.0° |
| HD | CD | CE | HE | 0.0° | 0.0° |
| CE | CZ | N11 | HZ | 180.0° | 179.9° |
| CE | CZ | N11 | CY | 0.0° | 0.4° |
| HE | CE | CZ | N11 | 180.0° | 180.0° |
| HE | CE | CZ | HZ | 0.0° | 0.0° |
| CZ | N11 | CY | HY | 180.0° | 179.9° |
| HZ | CZ | N11 | CY | 180.0° | 179.7° |
| C17 | CE2 | CD2 | HE2 | 180.0° | 180.0° |
| C17 | CE2 | CD2 | C20 | 0.1° | 0.0° |
| C17 | CE2 | CD2 | HD2 | 180.0° | 180.0° |
| CE2 | C17 | CE1 | CD1 | 0.4° | 0.4° |
| CE2 | C17 | CE1 | HE1 | 179.6° | 179.9° |
| CE1 | C17 | CE2 | CD2 | 0.3° | 0.1° |
| CE1 | C17 | CE2 | HE2 | 179.7° | 179.9° |
| C17 | CE1 | CD1 | C20 | 0.2° | 0.6° |
| C17 | CE1 | CD1 | HE1 | 180.0° | 179.7° |
| C17 | CE1 | CD1 | HD1 | 179.8° | 179.9° |
| CE2 | CD2 | C20 | HD2 | 180.0° | 179.9° |
| CE2 | CD2 | C20 | CD1 | 0.1° | 0.2° |
| CE2 | CD2 | C20 | O27 | 179.9° | 180.0° |
| HE2 | CE2 | CD2 | C20 | 179.9° | 180.0° |
| HE2 | CE2 | CD2 | HD2 | 0.0° | 0.1° |
| CD2 | C20 | CD1 | O27 | 180.0° | 179.8° |
| CD2 | C20 | CD1 | CE1 | 0.1° | 0.5° |
| CD2 | C20 | CD1 | HD1 | 180.0° | 179.9° |
| CD2 | C20 | O27 | COM | 88.1° | 180.0° |
| HD2 | CD2 | C20 | CD1 | 179.9° | 179.8° |
| HD2 | CD2 | C20 | O27 | 0.1° | 0.1° |
| C20 | CD1 | CE1 | HD1 | 180.0° | 179.4° |
| C20 | CD1 | CE1 | HE1 | 179.8° | 179.7° |
| CD1 | C20 | O27 | COM | 91.9° | 0.2° |
| O27 | C20 | CD1 | CE1 | 180.0° | 179.7° |
| O27 | C20 | CD1 | HD1 | 0.0° | 0.2° |
| C20 | O27 | COM | HOM1 | 180.0° | 179.9° |
| C20 | O27 | COM | HOM2 | 54.7° | 60.1° |
| C20 | O27 | COM | HOM3 | 54.7° | 60.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.2° |
| O27 | COM | HOM1 | HOM2 | 125.2° | 120.0° |
| O27 | COM | HOM1 | HOM3 | 125.3° | 120.0° |
| O27 | COM | HOM2 | HOM3 | 115.3° | 120.0° |
| HOM1 | COM | HOM2 | HOM3 | 115.4° | 120.0° |
| C34 | N35 | O48 | H49 | 179.9° | 180.0° |
| C34 | N35 | O48 | H50 | 180.0° | 180.0° |
| O47 | C34 | N35 | O48 | 0.1° | 0.1° |
| O47 | C34 | N35 | H49 | 179.8° | 179.9° |
| H49 | N35 | O48 | H50 | 0.0° | 0.0° |
| CG2 | CB | CG1 | HB | 119.6° | 120.0° |
| CB | CG2 | HG21 | HG22 | 125.3° | 120.0° |
| CB | CG2 | HG21 | HG23 | 125.3° | 120.0° |
| CB | CG2 | HG22 | HG23 | 116.6° | 120.1° |
| CG2 | CB | CG1 | HG11 | 54.1° | 59.9° |
| CG2 | CB | CG1 | HG12 | 179.3° | 180.0° |
| CG2 | CB | CG1 | HG13 | 71.2° | 60.0° |
| CG1 | CB | CG2 | HG21 | 53.7° | 60.0° |
| CG1 | CB | CG2 | HG22 | 71.5° | 180.0° |
| CG1 | CB | CG2 | HG23 | 179.0° | 59.9° |
| CB | CG1 | HG11 | HG12 | 125.2° | 120.0° |
| CB | CG1 | HG11 | HG13 | 125.2° | 119.9° |
| CB | CG1 | HG12 | HG13 | 116.4° | 119.9° |
| HB | CB | CG2 | HG21 | 65.5° | 60.0° |
| HB | CB | CG2 | HG22 | 169.2° | 60.0° |
| HB | CB | CG2 | HG23 | 59.8° | 179.9° |
| HB | CB | CG1 | HG11 | 65.5° | 179.9° |
| HB | CB | CG1 | HG12 | 59.7° | 60.0° |
| HB | CB | CG1 | HG13 | 169.2° | 60.0° |
| HG21 | CG2 | HG22 | HG23 | 116.6° | 120.0° |
| HG11 | CG1 | HG12 | HG13 | 116.5° | 120.0° |
