JM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA2 | C | doub | 1.21Å | 1.25Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | OA1 | sing | 1.34Å | 1.25Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| NH | C1 | doub | 1.29Å | 1.33Å | |
| NE | C1 | sing | 1.37Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.34Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| S4 | C3 | sing | 1.81Å | 1.77Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| S4 | C5 | sing | 1.81Å | 1.76Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CG | CD | sing | 1.53Å | 1.53Å | |
| NE | CD | sing | 1.46Å | 1.46Å | |
| CD | HD | sing | 1.09Å | 1.10Å | |
| CD | HDA | sing | 1.09Å | 1.10Å | |
| NE | HNE | sing | 0.97Å | 1.00Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| NH | HNH | sing | 0.97Å | 1.00Å | |
| OA1 | HOA1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA2 | C | CA | 118.8° | 120.0° |
| OA2 | C | OA1 | 119.0° | 120.1° |
| CA | C | OA1 | 122.2° | 120.0° |
| C | CA | N | 109.0° | 109.5° |
| C | CA | CB | 110.6° | 109.5° |
| C | CA | HA | 109.3° | 109.5° |
| C | OA1 | HOA1 | 109.5° | 116.9° |
| CA | N | HN | 109.5° | 111.1° |
| CA | N | HNA | 109.5° | 111.0° |
| N | CA | CB | 110.2° | 109.4° |
| N | CA | HA | 109.7° | 109.5° |
| HN | N | HNA | 109.5° | 111.0° |
| NH | C1 | NE | 123.5° | 120.0° |
| NH | C1 | C2 | 118.0° | 120.0° |
| C1 | NH | HNH | 112.0° | 120.0° |
| NE | C1 | C2 | 118.4° | 120.0° |
| C1 | NE | CD | 126.9° | 120.0° |
| C1 | NE | HNE | 116.5° | 120.0° |
| C1 | C2 | C3 | 119.7° | 109.5° |
| C1 | C2 | H2 | 106.2° | 109.4° |
| C1 | C2 | H2A | 106.2° | 109.5° |
| C3 | C2 | H2 | 106.2° | 109.5° |
| C3 | C2 | H2A | 106.2° | 109.5° |
| C2 | C3 | S4 | 108.5° | 109.5° |
| C2 | C3 | H3 | 109.8° | 109.5° |
| C2 | C3 | H3A | 109.8° | 109.5° |
| H2 | C2 | H2A | 112.5° | 109.5° |
| S4 | C3 | H3 | 109.8° | 109.5° |
| S4 | C3 | H3A | 109.8° | 109.5° |
| C3 | S4 | C5 | 105.5° | 103.0° |
| H3 | C3 | H3A | 109.1° | 109.4° |
| S4 | C5 | C6 | 109.0° | 109.5° |
| S4 | C5 | C7 | 107.6° | 109.4° |
| S4 | C5 | H5 | 112.3° | 109.5° |
| C6 | C5 | C7 | 113.1° | 109.5° |
| C6 | C5 | H5 | 106.7° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.4° | 109.5° |
| C5 | C6 | H6B | 109.4° | 109.5° |
| C7 | C5 | H5 | 108.2° | 109.5° |
| C5 | C7 | H7 | 109.5° | 109.5° |
| C5 | C7 | H7A | 109.5° | 109.4° |
| C5 | C7 | H7B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.4° |
| H7 | C7 | H7A | 109.4° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| CB | CA | HA | 108.0° | 109.5° |
| CA | CB | CG | 111.8° | 109.5° |
| CA | CB | HB | 108.7° | 109.5° |
| CA | CB | HBA | 108.7° | 109.5° |
| CG | CB | HB | 108.7° | 109.4° |
| CG | CB | HBA | 108.7° | 109.5° |
| CB | CG | CD | 111.6° | 109.5° |
| CB | CG | HG | 108.8° | 109.4° |
| CB | CG | HGA | 108.7° | 109.5° |
| HB | CB | HBA | 110.2° | 109.5° |
| CG | CD | NE | 107.2° | 109.5° |
| CG | CD | HD | 110.3° | 109.5° |
| CG | CD | HDA | 110.2° | 109.5° |
| CD | CG | HG | 108.7° | 109.5° |
| CD | CG | HGA | 108.7° | 109.5° |
| NE | CD | HD | 110.2° | 109.5° |
| NE | CD | HDA | 110.3° | 109.5° |
| CD | NE | HNE | 116.6° | 120.0° |
| HD | CD | HDA | 108.7° | 109.4° |
| HG | CG | HGA | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA2 | C | CA | OA1 | 178.8° | 179.7° |
| OA2 | C | CA | N | 6.5° | 20.2° |
| OA2 | C | CA | CB | 114.8° | 99.7° |
| OA2 | C | CA | HA | 126.4° | 140.3° |
| OA2 | C | OA1 | HOA1 | 0.0° | 0.3° |
| C | CA | N | CB | 121.5° | 120.0° |
| C | CA | N | HA | 119.6° | 120.0° |
| C | CA | N | HN | 180.0° | 60.0° |
| C | CA | N | HNA | 60.0° | 176.0° |
| C | CA | CB | HA | 119.6° | 120.0° |
| C | CA | CB | CG | 178.7° | 175.0° |
| C | CA | CB | HB | 61.4° | 65.0° |
| C | CA | CB | HBA | 58.7° | 55.0° |
| CA | C | OA1 | HOA1 | 178.8° | 180.0° |
| OA1 | C | CA | N | 172.3° | 160.0° |
| OA1 | C | CA | CB | 66.4° | 80.0° |
| OA1 | C | CA | HA | 52.4° | 40.0° |
| CA | N | HN | HNA | 120.0° | 124.0° |
| N | CA | CB | HA | 119.8° | 120.0° |
| N | CA | CB | CG | 60.7° | 65.0° |
| N | CA | CB | HB | 59.2° | 55.0° |
| N | CA | CB | HBA | 179.3° | 175.0° |
| HN | N | CA | CB | 58.4° | 60.0° |
| HN | N | CA | HA | 60.4° | 180.0° |
| HNA | N | CA | CB | 178.5° | 64.0° |
| HNA | N | CA | HA | 59.6° | 56.0° |
| NH | C1 | NE | C2 | 179.6° | 179.9° |
| NH | C1 | C2 | C3 | 76.9° | 0.1° |
| NH | C1 | C2 | H2 | 43.1° | 120.1° |
| NH | C1 | C2 | H2A | 163.1° | 119.9° |
| NH | C1 | NE | CD | 175.7° | 0.1° |
| NH | C1 | NE | HNE | 4.3° | 179.9° |
| NE | C1 | C2 | C3 | 103.5° | 179.9° |
| NE | C1 | C2 | H2 | 136.5° | 60.1° |
| NE | C1 | C2 | H2A | 16.6° | 59.9° |
| C1 | NE | CD | CG | 174.5° | 179.9° |
| C1 | NE | CD | HNE | 180.0° | 179.9° |
| C1 | NE | CD | HD | 54.5° | 59.9° |
| C1 | NE | CD | HDA | 65.5° | 60.0° |
| NE | C1 | NH | HNH | 179.6° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 115.7° | 120.0° |
| C1 | C2 | C3 | S4 | 43.5° | 180.0° |
| C1 | C2 | C3 | H3 | 76.5° | 60.0° |
| C1 | C2 | C3 | H3A | 163.5° | 60.0° |
| C2 | C1 | NE | CD | 4.6° | 180.0° |
| C2 | C1 | NE | HNE | 175.4° | 0.1° |
| C2 | C1 | NH | HNH | 0.0° | 0.2° |
| C3 | C2 | H2 | H2A | 115.8° | 120.0° |
| C2 | C3 | S4 | H3 | 120.0° | 120.0° |
| C2 | C3 | S4 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 120.4° | 120.0° |
| C2 | C3 | S4 | C5 | 101.0° | 180.0° |
| H2 | C2 | C3 | S4 | 163.5° | 60.0° |
| H2 | C2 | C3 | H3 | 43.5° | 180.0° |
| H2 | C2 | C3 | H3A | 76.5° | 60.0° |
| H2A | C2 | C3 | S4 | 76.5° | 60.0° |
| H2A | C2 | C3 | H3 | 163.5° | 60.0° |
| H2A | C2 | C3 | H3A | 43.5° | 180.0° |
| S4 | C3 | H3 | H3A | 120.4° | 120.0° |
| C3 | S4 | C5 | C6 | 147.4° | 65.0° |
| C3 | S4 | C5 | C7 | 24.4° | 175.0° |
| C3 | S4 | C5 | H5 | 94.6° | 55.0° |
| H3 | C3 | S4 | C5 | 139.0° | 60.0° |
| H3A | C3 | S4 | C5 | 19.0° | 60.0° |
| S4 | C5 | C6 | C7 | 119.6° | 120.0° |
| S4 | C5 | C6 | H5 | 121.5° | 120.0° |
| S4 | C5 | C7 | H5 | 121.6° | 120.0° |
| S4 | C5 | C6 | H6 | 180.0° | 180.0° |
| S4 | C5 | C6 | H6A | 60.0° | 60.0° |
| S4 | C5 | C6 | H6B | 60.0° | 60.0° |
| S4 | C5 | C7 | H7 | 180.0° | 60.0° |
| S4 | C5 | C7 | H7A | 60.0° | 180.0° |
| S4 | C5 | C7 | H7B | 60.0° | 60.0° |
| C6 | C5 | C7 | H5 | 118.0° | 120.0° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6B | 120.0° | 120.0° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | C5 | C7 | H7 | 59.6° | 180.0° |
| C6 | C5 | C7 | H7A | 179.6° | 60.0° |
| C6 | C5 | C7 | H7B | 60.4° | 60.0° |
| C7 | C5 | C6 | H6 | 60.4° | 60.0° |
| C7 | C5 | C6 | H6A | 59.6° | 180.0° |
| C7 | C5 | C6 | H6B | 179.6° | 60.0° |
| C5 | C7 | H7 | H7A | 120.0° | 120.0° |
| C5 | C7 | H7 | H7B | 120.0° | 120.0° |
| C5 | C7 | H7A | H7B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 58.5° | 60.0° |
| H5 | C5 | C6 | H6A | 178.5° | 60.0° |
| H5 | C5 | C6 | H6B | 61.5° | 180.0° |
| H5 | C5 | C7 | H7 | 58.4° | 60.0° |
| H5 | C5 | C7 | H7A | 61.6° | 60.0° |
| H5 | C5 | C7 | H7B | 178.4° | 180.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 119.1° | 120.0° |
| CA | CB | CG | CD | 170.3° | 180.0° |
| CA | CB | CG | HG | 69.7° | 60.0° |
| CA | CB | CG | HGA | 50.3° | 60.0° |
| HA | CA | CB | CG | 59.1° | 55.0° |
| HA | CA | CB | HB | 179.1° | 175.0° |
| HA | CA | CB | HBA | 60.9° | 65.0° |
| CG | CB | HB | HBA | 119.0° | 120.0° |
| CB | CG | CD | HG | 120.0° | 120.0° |
| CB | CG | CD | HGA | 120.0° | 120.0° |
| CB | CG | CD | NE | 67.3° | 180.0° |
| CB | CG | CD | HD | 52.7° | 60.0° |
| CB | CG | CD | HDA | 172.7° | 60.0° |
| CB | CG | HG | HGA | 119.1° | 120.0° |
| HB | CB | CG | CD | 50.3° | 60.0° |
| HB | CB | CG | HG | 170.3° | 180.0° |
| HB | CB | CG | HGA | 69.7° | 60.0° |
| HBA | CB | CG | CD | 69.7° | 60.0° |
| HBA | CB | CG | HG | 50.3° | 60.0° |
| HBA | CB | CG | HGA | 170.4° | 180.0° |
| CG | CD | NE | HD | 120.0° | 120.0° |
| CG | CD | NE | HDA | 120.0° | 120.0° |
| CG | CD | HD | HDA | 120.9° | 120.0° |
| CG | CD | NE | HNE | 5.5° | 0.0° |
| CD | CG | HG | HGA | 119.1° | 120.0° |
| NE | CD | HD | HDA | 121.0° | 120.0° |
| NE | CD | CG | HG | 172.8° | 60.0° |
| NE | CD | CG | HGA | 52.7° | 60.0° |
| HD | CD | NE | HNE | 125.5° | 120.0° |
| HD | CD | CG | HG | 67.3° | 60.0° |
| HD | CD | CG | HGA | 172.7° | 180.0° |
| HDA | CD | NE | HNE | 114.5° | 120.0° |
| HDA | CD | CG | HG | 52.7° | 180.0° |
| HDA | CD | CG | HGA | 67.3° | 60.0° |
