MR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C31 | sing | 1.40Å | 1.40Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C35 | O39 | sing | 1.36Å | 1.36Å | |
| C35 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| O39 | C38 | sing | 1.44Å | 1.44Å | |
| C38 | O37 | sing | 1.44Å | 1.44Å | |
| C38 | H381 | sing | 1.10Å | 1.10Å | |
| C38 | H382 | sing | 1.10Å | 1.10Å | |
| O37 | C34 | sing | 1.36Å | 1.36Å | |
| C34 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | C32 | sing | 1.40Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | doub | 1.41Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.09Å | 1.08Å | |
| C31 | C30 | sing | 1.49Å | 1.53Å | |
| C30 | N | sing | 1.44Å | 1.47Å | |
| C30 | H301 | sing | 1.10Å | 1.10Å | |
| C30 | H302 | sing | 1.10Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C36 | C31 | 120.3° | 117.6° |
| C35 | C36 | H36 | 119.9° | 121.1° |
| C36 | C35 | O39 | 131.1° | 125.9° |
| C36 | C35 | C34 | 119.9° | 121.7° |
| C31 | C36 | H36 | 119.9° | 121.3° |
| C36 | C31 | C32 | 120.0° | 120.6° |
| C36 | C31 | C30 | 119.9° | 119.8° |
| O39 | C35 | C34 | 109.0° | 112.3° |
| C35 | O39 | C38 | 105.9° | 101.0° |
| C35 | C34 | O37 | 109.0° | 112.3° |
| C35 | C34 | C33 | 119.8° | 121.8° |
| O39 | C38 | O37 | 105.9° | 113.4° |
| O39 | C38 | H381 | 110.7° | 108.6° |
| O39 | C38 | H382 | 111.5° | 108.8° |
| O37 | C38 | H381 | 110.7° | 108.6° |
| O37 | C38 | H382 | 111.4° | 108.7° |
| C38 | O37 | C34 | 106.1° | 101.0° |
| H381 | C38 | H382 | 106.7° | 108.7° |
| O37 | C34 | C33 | 131.2° | 125.9° |
| C34 | C33 | C32 | 120.3° | 117.7° |
| C34 | C33 | H33 | 119.9° | 121.5° |
| C32 | C33 | H33 | 119.8° | 120.8° |
| C33 | C32 | C31 | 119.8° | 120.6° |
| C33 | C32 | H32 | 120.1° | 119.3° |
| C31 | C32 | H32 | 120.1° | 120.1° |
| C32 | C31 | C30 | 120.1° | 119.6° |
| C31 | C30 | N | 109.6° | 112.3° |
| C31 | C30 | H301 | 109.4° | 111.1° |
| C31 | C30 | H302 | 109.4° | 111.5° |
| N | C30 | H301 | 109.4° | 107.5° |
| N | C30 | H302 | 109.4° | 107.4° |
| C30 | N | HN1 | 109.5° | 119.0° |
| C30 | N | HN2 | 109.5° | 119.1° |
| H301 | C30 | H302 | 109.6° | 106.8° |
| HN1 | N | HN2 | 109.4° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C36 | C31 | H36 | 180.0° | 179.9° |
| C36 | C35 | O39 | C34 | 178.6° | 180.0° |
| C36 | C35 | O39 | C38 | 167.6° | 180.0° |
| C36 | C35 | C34 | O37 | 179.3° | 180.0° |
| C36 | C35 | C34 | C33 | 0.3° | 0.0° |
| C35 | C36 | C31 | C32 | 0.1° | 0.1° |
| C35 | C36 | C31 | C30 | 179.0° | 180.0° |
| C31 | C36 | C35 | O39 | 178.4° | 179.9° |
| C31 | C36 | C35 | C34 | 0.1° | 0.0° |
| C36 | C31 | C32 | C33 | 0.1° | 0.1° |
| C36 | C31 | C32 | C30 | 179.1° | 179.9° |
| C36 | C31 | C32 | H32 | 179.9° | 180.0° |
| C36 | C31 | C30 | N | 76.3° | 90.0° |
| C36 | C31 | C30 | H301 | 163.7° | 149.5° |
| C36 | C31 | C30 | H302 | 43.7° | 30.5° |
| H36 | C36 | C35 | O39 | 1.6° | 0.0° |
| H36 | C36 | C35 | C34 | 180.0° | 179.9° |
| H36 | C36 | C31 | C32 | 179.8° | 180.0° |
| H36 | C36 | C31 | C30 | 1.0° | 0.1° |
| C35 | O39 | C38 | O37 | 20.0° | 0.0° |
| C35 | O39 | C38 | H381 | 140.0° | 120.8° |
| C35 | O39 | C38 | H382 | 101.3° | 121.0° |
| O39 | C35 | C34 | O37 | 1.9° | 0.0° |
| O39 | C35 | C34 | C33 | 178.5° | 180.0° |
| C34 | C35 | O39 | C38 | 13.8° | 0.0° |
| C35 | C34 | O37 | C38 | 10.8° | 0.0° |
| C35 | C34 | O37 | C33 | 179.5° | 180.0° |
| C35 | C34 | C33 | C32 | 0.3° | 0.0° |
| C35 | C34 | C33 | H33 | 179.7° | 180.0° |
| O39 | C38 | O37 | H381 | 120.0° | 120.8° |
| O39 | C38 | O37 | H382 | 121.4° | 121.1° |
| O39 | C38 | H381 | H382 | 121.5° | 118.2° |
| O39 | C38 | O37 | C34 | 18.9° | 0.0° |
| O37 | C38 | H381 | H382 | 121.4° | 118.1° |
| C38 | O37 | C34 | C33 | 168.7° | 180.0° |
| H381 | C38 | O37 | C34 | 138.9° | 120.8° |
| H382 | C38 | O37 | C34 | 102.5° | 121.1° |
| O37 | C34 | C33 | C32 | 179.2° | 180.0° |
| O37 | C34 | C33 | H33 | 0.8° | 0.0° |
| C34 | C33 | C32 | H33 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 0.1° | 0.0° |
| C34 | C33 | C32 | H32 | 179.9° | 179.9° |
| C33 | C32 | C31 | H32 | 180.0° | 179.9° |
| C33 | C32 | C31 | C30 | 179.0° | 180.0° |
| H33 | C33 | C32 | C31 | 179.9° | 180.0° |
| H33 | C33 | C32 | H32 | 0.1° | 0.1° |
| C32 | C31 | C30 | N | 104.6° | 90.0° |
| C32 | C31 | C30 | H301 | 15.4° | 30.4° |
| C32 | C31 | C30 | H302 | 135.5° | 149.4° |
| H32 | C32 | C31 | C30 | 1.0° | 0.1° |
| C31 | C30 | N | H301 | 120.0° | 122.5° |
| C31 | C30 | N | H302 | 120.0° | 122.9° |
| C31 | C30 | H301 | H302 | 120.0° | 121.7° |
| C31 | C30 | N | HN1 | 87.5° | 89.3° |
| C31 | C30 | N | HN2 | 152.5° | 77.2° |
| N | C30 | H301 | H302 | 119.9° | 115.0° |
| C30 | N | HN1 | HN2 | 120.0° | 166.4° |
| H301 | C30 | N | HN1 | 32.5° | 33.2° |
| H301 | C30 | N | HN2 | 87.5° | 160.3° |
| H302 | C30 | N | HN1 | 152.5° | 147.8° |
| H302 | C30 | N | HN2 | 32.5° | 45.7° |
