MRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NB | CM1 | sing | 1.47Å | 1.47Å | |
| NB | HNB1 | sing | 1.01Å | 1.02Å | |
| NB | HNB2 | sing | 1.01Å | 1.02Å | |
| CM1 | CM2 | sing | 1.53Å | 1.54Å | |
| CM1 | CM5 | sing | 1.53Å | 1.54Å | |
| CM1 | HM1 | sing | 1.09Å | 1.11Å | |
| CM2 | CM3 | sing | 1.53Å | 1.54Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.11Å | |
| CM5 | CM4 | sing | 1.53Å | 1.54Å | |
| CM5 | HM51 | sing | 1.09Å | 1.12Å | |
| CM5 | HM52 | sing | 1.09Å | 1.12Å | |
| CM3 | NM | sing | 1.47Å | 1.45Å | |
| CM3 | HM31 | sing | 1.09Å | 1.12Å | |
| CM3 | HM32 | sing | 1.09Å | 1.11Å | |
| NM | CM4 | sing | 1.47Å | 1.46Å | |
| NM | C | sing | 1.35Å | 1.47Å | |
| CM4 | HM41 | sing | 1.09Å | 1.12Å | |
| CM4 | HM42 | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CM1 | NB | HNB1 | 109.7° | 106.7° |
| CM1 | NB | HNB2 | 112.1° | 106.6° |
| NB | CM1 | CM2 | 109.7° | 109.4° |
| NB | CM1 | CM5 | 109.3° | 109.6° |
| NB | CM1 | HM1 | 110.5° | 109.4° |
| HNB1 | NB | HNB2 | 112.0° | 106.7° |
| CM2 | CM1 | CM5 | 112.4° | 109.5° |
| CM2 | CM1 | HM1 | 107.3° | 109.4° |
| CM1 | CM2 | CM3 | 110.0° | 109.4° |
| CM1 | CM2 | HM21 | 112.0° | 109.5° |
| CM1 | CM2 | HM22 | 112.0° | 109.4° |
| CM5 | CM1 | HM1 | 107.6° | 109.4° |
| CM1 | CM5 | CM4 | 108.3° | 109.4° |
| CM1 | CM5 | HM51 | 112.7° | 109.5° |
| CM1 | CM5 | HM52 | 112.7° | 109.5° |
| CM3 | CM2 | HM21 | 112.0° | 109.5° |
| CM3 | CM2 | HM22 | 112.0° | 109.5° |
| CM2 | CM3 | NM | 111.1° | 108.8° |
| CM2 | CM3 | HM31 | 111.6° | 109.5° |
| CM2 | CM3 | HM32 | 111.6° | 109.6° |
| HM21 | CM2 | HM22 | 98.4° | 109.5° |
| CM4 | CM5 | HM51 | 112.6° | 109.5° |
| CM4 | CM5 | HM52 | 112.7° | 109.5° |
| CM5 | CM4 | NM | 109.5° | 108.7° |
| CM5 | CM4 | HM41 | 112.2° | 109.6° |
| CM5 | CM4 | HM42 | 112.2° | 109.6° |
| HM51 | CM5 | HM52 | 97.7° | 109.4° |
| NM | CM3 | HM31 | 111.6° | 109.6° |
| NM | CM3 | HM32 | 111.6° | 109.6° |
| CM3 | NM | CM4 | 117.1° | 118.8° |
| CM3 | NM | C | 117.0° | 120.6° |
| HM31 | CM3 | HM32 | 98.8° | 109.7° |
| CM4 | NM | C | 125.9° | 120.6° |
| NM | CM4 | HM41 | 112.2° | 109.6° |
| NM | CM4 | HM42 | 112.2° | 109.6° |
| NM | C | O | 120.4° | 119.9° |
| NM | C | OXT | 118.3° | 120.0° |
| HM41 | CM4 | HM42 | 98.2° | 109.7° |
| O | C | OXT | 121.3° | 120.0° |
| C | OXT | HXT | 118.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CM1 | NB | HNB1 | HNB2 | 125.2° | 113.7° |
| NB | CM1 | CM2 | CM5 | 121.9° | 120.2° |
| NB | CM1 | CM2 | HM1 | 120.0° | 119.9° |
| NB | CM1 | CM5 | HM1 | 120.0° | 120.0° |
| NB | CM1 | CM2 | CM3 | 119.6° | 178.6° |
| NB | CM1 | CM2 | HM21 | 5.7° | 58.5° |
| NB | CM1 | CM2 | HM22 | 115.2° | 61.5° |
| NB | CM1 | CM5 | CM4 | 175.4° | 178.7° |
| NB | CM1 | CM5 | HM51 | 59.4° | 61.4° |
| NB | CM1 | CM5 | HM52 | 50.1° | 58.6° |
| HNB1 | NB | CM1 | CM2 | 180.0° | 180.0° |
| HNB1 | NB | CM1 | CM5 | 56.3° | 59.9° |
| HNB1 | NB | CM1 | HM1 | 62.0° | 60.1° |
| HNB2 | NB | CM1 | CM2 | 54.8° | 66.3° |
| HNB2 | NB | CM1 | CM5 | 68.8° | 53.8° |
| HNB2 | NB | CM1 | HM1 | 172.9° | 173.8° |
| CM2 | CM1 | CM5 | HM1 | 117.9° | 119.9° |
| CM1 | CM2 | CM3 | HM21 | 125.3° | 120.1° |
| CM1 | CM2 | CM3 | HM22 | 125.3° | 119.9° |
| CM1 | CM2 | HM21 | HM22 | 118.0° | 120.0° |
| CM2 | CM1 | CM5 | CM4 | 53.3° | 61.3° |
| CM2 | CM1 | CM5 | HM51 | 178.6° | 58.7° |
| CM2 | CM1 | CM5 | HM52 | 72.0° | 178.7° |
| CM1 | CM2 | CM3 | NM | 53.9° | 54.5° |
| CM1 | CM2 | CM3 | HM31 | 71.4° | 65.2° |
| CM1 | CM2 | CM3 | HM32 | 179.1° | 174.4° |
| CM5 | CM1 | CM2 | CM3 | 2.3° | 61.2° |
| CM5 | CM1 | CM2 | HM21 | 127.5° | 178.7° |
| CM5 | CM1 | CM2 | HM22 | 123.0° | 58.7° |
| CM1 | CM5 | CM4 | HM51 | 125.3° | 120.0° |
| CM1 | CM5 | CM4 | HM52 | 125.3° | 120.1° |
| CM1 | CM5 | HM51 | HM52 | 118.6° | 120.0° |
| CM1 | CM5 | CM4 | NM | 59.7° | 54.6° |
| CM1 | CM5 | CM4 | HM41 | 65.6° | 65.2° |
| CM1 | CM5 | CM4 | HM42 | 175.1° | 174.4° |
| HM1 | CM1 | CM2 | CM3 | 120.4° | 58.7° |
| HM1 | CM1 | CM2 | HM21 | 114.4° | 61.4° |
| HM1 | CM1 | CM2 | HM22 | 4.9° | 178.6° |
| HM1 | CM1 | CM5 | CM4 | 64.6° | 58.6° |
| HM1 | CM1 | CM5 | HM51 | 60.7° | 178.6° |
| HM1 | CM1 | CM5 | HM52 | 170.1° | 61.4° |
| CM3 | CM2 | HM21 | HM22 | 117.9° | 120.0° |
| CM2 | CM3 | NM | HM31 | 125.3° | 119.7° |
| CM2 | CM3 | NM | HM32 | 125.3° | 119.8° |
| CM2 | CM3 | HM31 | HM32 | 117.6° | 120.4° |
| CM2 | CM3 | NM | CM4 | 49.6° | 53.6° |
| CM2 | CM3 | NM | C | 128.6° | 126.5° |
| HM21 | CM2 | CM3 | NM | 179.1° | 174.6° |
| HM21 | CM2 | CM3 | HM31 | 53.9° | 54.9° |
| HM21 | CM2 | CM3 | HM32 | 55.6° | 65.5° |
| HM22 | CM2 | CM3 | NM | 71.4° | 65.4° |
| HM22 | CM2 | CM3 | HM31 | 163.4° | 174.9° |
| HM22 | CM2 | CM3 | HM32 | 53.9° | 54.5° |
| CM4 | CM5 | HM51 | HM52 | 118.5° | 120.0° |
| CM5 | CM4 | NM | CM3 | 8.2° | 53.6° |
| CM5 | CM4 | NM | HM41 | 125.3° | 119.8° |
| CM5 | CM4 | NM | HM42 | 125.2° | 119.8° |
| CM5 | CM4 | NM | C | 173.8° | 126.5° |
| CM5 | CM4 | HM41 | HM42 | 118.1° | 120.4° |
| HM51 | CM5 | CM4 | NM | 175.0° | 65.4° |
| HM51 | CM5 | CM4 | HM41 | 59.7° | 174.9° |
| HM51 | CM5 | CM4 | HM42 | 49.8° | 54.4° |
| HM52 | CM5 | CM4 | NM | 65.6° | 174.7° |
| HM52 | CM5 | CM4 | HM41 | 169.1° | 54.9° |
| HM52 | CM5 | CM4 | HM42 | 59.6° | 65.5° |
| NM | CM3 | HM31 | HM32 | 117.5° | 120.4° |
| CM3 | NM | CM4 | C | 178.0° | 179.9° |
| CM3 | NM | CM4 | HM41 | 117.1° | 66.2° |
| CM3 | NM | CM4 | HM42 | 133.4° | 173.4° |
| CM3 | NM | C | O | 2.2° | 0.0° |
| CM3 | NM | C | OXT | 178.3° | 180.0° |
| HM31 | CM3 | NM | CM4 | 75.7° | 66.1° |
| HM31 | CM3 | NM | C | 106.1° | 113.8° |
| HM32 | CM3 | NM | CM4 | 174.9° | 173.4° |
| HM32 | CM3 | NM | C | 3.3° | 6.7° |
| NM | CM4 | HM41 | HM42 | 118.1° | 120.4° |
| CM4 | NM | C | O | 179.8° | 179.9° |
| CM4 | NM | C | OXT | 0.2° | 0.1° |
| C | NM | CM4 | HM41 | 60.9° | 113.7° |
| C | NM | CM4 | HM42 | 48.5° | 6.7° |
| NM | C | O | OXT | 179.5° | 180.0° |
| NM | C | OXT | HXT | 180.0° | 180.0° |
| O | C | OXT | HXT | 0.4° | 0.0° |
