M3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | CP | sing | 1.82Å | 1.78Å | |
| CP | HP | sing | 1.09Å | 1.10Å | |
| CP | HPA | sing | 1.09Å | 1.10Å | |
| CP | HPB | sing | 1.09Å | 1.10Å | |
| N | P | sing | 1.68Å | 1.62Å | |
| OPB | P | doub | 1.48Å | 1.49Å | |
| P | OPA | sing | 1.61Å | 1.58Å | |
| OPA | HOPA | sing | 0.97Å | 0.95Å | |
| CA | N | sing | 1.47Å | 1.50Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| OXT | C | sing | 1.34Å | 1.23Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.51Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CD | CG | sing | 1.53Å | 1.50Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| NE | CD | sing | 1.47Å | 1.46Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| NE | CZ | sing | 1.37Å | 1.33Å | |
| NE | HE | sing | 0.97Å | 1.00Å | |
| NH2 | CZ | doub | 1.30Å | 1.32Å | |
| CZ | NH1 | sing | 1.38Å | 1.32Å | |
| NH2 | HH21 | sing | 0.97Å | 1.00Å | |
| NH1 | HH12 | sing | 0.97Å | 1.00Å | |
| NH1 | HH11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | CP | HP | 109.5° | 109.4° |
| P | CP | HPA | 109.5° | 109.5° |
| P | CP | HPB | 109.4° | 109.5° |
| CP | P | N | 110.5° | 109.5° |
| CP | P | OPB | 109.8° | 109.5° |
| CP | P | OPA | 107.7° | 109.5° |
| HP | CP | HPA | 109.5° | 109.5° |
| HP | CP | HPB | 109.4° | 109.5° |
| HPA | CP | HPB | 109.5° | 109.5° |
| N | P | OPB | 113.5° | 109.5° |
| N | P | OPA | 106.0° | 109.5° |
| P | N | CA | 124.6° | 111.0° |
| P | N | HN | 104.7° | 111.0° |
| OPB | P | OPA | 109.1° | 109.4° |
| P | OPA | HOPA | 109.5° | 114.0° |
| CA | N | HN | 104.7° | 111.0° |
| N | CA | C | 111.6° | 109.5° |
| N | CA | CB | 110.9° | 109.5° |
| N | CA | HA | 107.1° | 109.4° |
| C | CA | CB | 109.7° | 109.5° |
| C | CA | HA | 108.4° | 109.4° |
| CA | C | O | 119.9° | 120.0° |
| CA | C | OXT | 121.8° | 120.0° |
| CB | CA | HA | 109.1° | 109.5° |
| CA | CB | CG | 114.5° | 109.4° |
| CA | CB | HB2 | 107.8° | 109.4° |
| CA | CB | HB3 | 106.7° | 109.5° |
| O | C | OXT | 118.4° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| CG | CB | HB2 | 107.8° | 109.5° |
| CG | CB | HB3 | 106.7° | 109.5° |
| CB | CG | CD | 93.2° | 109.4° |
| CB | CG | HG2 | 115.3° | 109.5° |
| CB | CG | HG3 | 118.4° | 109.5° |
| HB2 | CB | HB3 | 113.5° | 109.5° |
| CD | CG | HG2 | 115.3° | 109.5° |
| CD | CG | HG3 | 118.4° | 109.4° |
| CG | CD | NE | 111.2° | 109.5° |
| CG | CD | HD2 | 108.9° | 109.5° |
| CG | CD | HD3 | 108.5° | 109.4° |
| HG2 | CG | HG3 | 97.7° | 109.5° |
| NE | CD | HD2 | 108.9° | 109.5° |
| NE | CD | HD3 | 108.5° | 109.5° |
| CD | NE | CZ | 155.8° | 120.0° |
| CD | NE | HE | 102.1° | 120.0° |
| HD2 | CD | HD3 | 110.8° | 109.5° |
| CZ | NE | HE | 102.1° | 120.0° |
| NE | CZ | NH2 | 120.3° | 120.0° |
| NE | CZ | NH1 | 120.1° | 120.0° |
| NH2 | CZ | NH1 | 119.6° | 120.0° |
| CZ | NH2 | HH21 | 110.9° | 119.9° |
| CZ | NH1 | HH12 | 110.9° | 120.0° |
| CZ | NH1 | HH11 | 124.6° | 120.0° |
| HH12 | NH1 | HH11 | 124.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| P | CP | HP | HPA | 120.0° | 120.0° |
| P | CP | HP | HPB | 120.0° | 120.0° |
| P | CP | HPA | HPB | 120.0° | 120.0° |
| CP | P | N | OPB | 123.8° | 120.0° |
| CP | P | N | OPA | 116.4° | 120.0° |
| CP | P | OPB | OPA | 117.8° | 120.0° |
| CP | P | OPA | HOPA | 20.1° | 60.0° |
| CP | P | N | CA | 166.6° | 180.0° |
| CP | P | N | HN | 73.4° | 56.1° |
| HP | CP | HPA | HPB | 120.0° | 120.0° |
| HP | CP | P | N | 56.7° | 180.0° |
| HP | CP | P | OPB | 69.2° | 60.0° |
| HP | CP | P | OPA | 172.1° | 60.0° |
| HPA | CP | P | N | 63.3° | 60.0° |
| HPA | CP | P | OPB | 170.7° | 60.0° |
| HPA | CP | P | OPA | 52.0° | 180.0° |
| HPB | CP | P | N | 176.7° | 60.0° |
| HPB | CP | P | OPB | 50.7° | 179.9° |
| HPB | CP | P | OPA | 68.0° | 60.0° |
| N | P | OPB | OPA | 118.0° | 120.0° |
| N | P | OPA | HOPA | 98.1° | 60.0° |
| P | N | CA | HN | 120.0° | 124.0° |
| P | N | CA | C | 104.1° | 95.0° |
| P | N | CA | CB | 133.3° | 145.0° |
| P | N | CA | HA | 14.4° | 25.0° |
| OPB | P | OPA | HOPA | 139.2° | 180.0° |
| OPB | P | N | CA | 42.8° | 60.0° |
| OPB | P | N | HN | 162.8° | 176.1° |
| OPA | P | N | CA | 77.0° | 60.0° |
| OPA | P | N | HN | 43.0° | 63.9° |
| N | CA | C | CB | 123.3° | 120.0° |
| N | CA | C | HA | 117.7° | 120.0° |
| N | CA | CB | HA | 117.7° | 120.0° |
| N | CA | C | O | 44.3° | 0.0° |
| N | CA | C | OXT | 135.6° | 180.0° |
| N | CA | CB | CG | 147.8° | 65.0° |
| N | CA | CB | HB2 | 27.8° | 55.0° |
| N | CA | CB | HB3 | 94.4° | 175.0° |
| HN | N | CA | C | 136.0° | 141.1° |
| HN | N | CA | CB | 13.3° | 21.1° |
| HN | N | CA | HA | 105.6° | 99.0° |
| C | CA | CB | HA | 118.5° | 120.0° |
| CA | C | O | OXT | 179.8° | 180.0° |
| CA | C | OXT | HXT | 179.9° | 180.0° |
| C | CA | CB | CG | 88.5° | 175.0° |
| C | CA | CB | HB2 | 151.5° | 65.0° |
| C | CA | CB | HB3 | 29.3° | 55.0° |
| CB | CA | C | O | 79.1° | 120.0° |
| CB | CA | C | OXT | 101.1° | 60.0° |
| CA | CB | CG | HB2 | 120.0° | 119.9° |
| CA | CB | CG | HB3 | 117.8° | 120.0° |
| CA | CB | HB2 | HB3 | 117.9° | 120.0° |
| CA | CB | CG | CD | 152.7° | 180.0° |
| CA | CB | CG | HG2 | 32.7° | 60.0° |
| CA | CB | CG | HG3 | 82.4° | 60.0° |
| HA | CA | C | O | 161.9° | 120.0° |
| HA | CA | C | OXT | 17.9° | 60.0° |
| HA | CA | CB | CG | 30.1° | 55.0° |
| HA | CA | CB | HB2 | 89.9° | 175.0° |
| HA | CA | CB | HB3 | 147.8° | 65.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CG | CB | HB2 | HB3 | 117.9° | 120.1° |
| CB | CG | CD | HG2 | 120.0° | 120.0° |
| CB | CG | CD | HG3 | 124.9° | 120.0° |
| CB | CG | HG2 | HG3 | 126.5° | 120.0° |
| CB | CG | CD | NE | 171.3° | 180.0° |
| CB | CG | CD | HD2 | 68.7° | 60.0° |
| CB | CG | CD | HD3 | 52.1° | 60.0° |
| HB2 | CB | CG | CD | 87.3° | 60.0° |
| HB2 | CB | CG | HG2 | 152.7° | 180.0° |
| HB2 | CB | CG | HG3 | 37.6° | 59.9° |
| HB3 | CB | CG | CD | 34.9° | 60.1° |
| HB3 | CB | CG | HG2 | 85.1° | 60.0° |
| HB3 | CB | CG | HG3 | 159.9° | 180.0° |
| CD | CG | HG2 | HG3 | 126.5° | 120.0° |
| CG | CD | NE | HD2 | 120.0° | 120.0° |
| CG | CD | NE | HD3 | 119.3° | 120.0° |
| CG | CD | HD2 | HD3 | 119.3° | 120.0° |
| CG | CD | NE | CZ | 59.1° | 180.0° |
| CG | CD | NE | HE | 120.8° | 0.0° |
| HG2 | CG | CD | NE | 51.3° | 60.0° |
| HG2 | CG | CD | HD2 | 171.3° | 180.0° |
| HG2 | CG | CD | HD3 | 67.9° | 60.0° |
| HG3 | CG | CD | NE | 63.8° | 60.0° |
| HG3 | CG | CD | HD2 | 56.2° | 60.0° |
| HG3 | CG | CD | HD3 | 177.0° | 180.0° |
| NE | CD | HD2 | HD3 | 119.3° | 120.0° |
| CD | NE | CZ | HE | 180.0° | 180.0° |
| CD | NE | CZ | NH2 | 167.4° | 0.0° |
| CD | NE | CZ | NH1 | 12.6° | 179.9° |
| HD2 | CD | NE | CZ | 60.9° | 60.0° |
| HD2 | CD | NE | HE | 119.2° | 120.0° |
| HD3 | CD | NE | CZ | 178.4° | 60.0° |
| HD3 | CD | NE | HE | 1.6° | 120.0° |
| NE | CZ | NH2 | NH1 | 180.0° | 179.9° |
| NE | CZ | NH2 | HH21 | 180.0° | 180.0° |
| NE | CZ | NH1 | HH12 | 0.0° | 0.1° |
| NE | CZ | NH1 | HH11 | 180.0° | 180.0° |
| HE | NE | CZ | NH2 | 12.6° | 180.0° |
| HE | NE | CZ | NH1 | 167.3° | 0.0° |
| NH2 | CZ | NH1 | HH12 | 180.0° | 180.0° |
| NH2 | CZ | NH1 | HH11 | 0.0° | 0.1° |
| NH1 | CZ | NH2 | HH21 | 0.0° | 0.0° |
| CZ | NH1 | HH12 | HH11 | 180.0° | 179.9° |
