MRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.50Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.39Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C | sing | 1.52Å | 1.52Å | |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1' | C2' | sing | 1.41Å | 1.41Å | Aromatic |
| C1' | C6' | doub | 1.39Å | 1.39Å | Aromatic |
| C1' | N1' | sing | 1.39Å | 1.39Å | |
| C2' | C3' | doub | 1.40Å | 1.40Å | Aromatic |
| C3' | C4' | sing | 1.39Å | 1.39Å | Aromatic |
| C4' | C5' | doub | 1.39Å | 1.39Å | Aromatic |
| C4' | N10 | sing | 1.38Å | 1.38Å | |
| C5' | C6' | sing | 1.41Å | 1.41Å | Aromatic |
| C | OXT | sing | 1.37Å | 1.37Å | |
| C | O | doub | 1.24Å | 1.24Å | |
| CHX | N10 | sing | 1.40Å | 1.40Å | |
| CHZ | N10 | sing | 1.42Å | 1.42Å | |
| N1 | N1' | doub | 1.24Å | 1.24Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C5' | H5' | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.95Å | 0.95Å | |
| CHX | HHX1 | sing | 1.10Å | 1.10Å | |
| CHX | HHX2 | sing | 1.10Å | 1.10Å | |
| CHX | HHX3 | sing | 1.10Å | 1.10Å | |
| CHZ | HHZ1 | sing | 1.10Å | 1.10Å | |
| CHZ | HHZ2 | sing | 1.10Å | 1.10Å | |
| CHZ | HHZ3 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.4° |
| C2 | C1 | N1 | 118.8° | 118.8° |
| C1 | C2 | C3 | 117.2° | 117.2° |
| C1 | C2 | C | 122.3° | 122.3° |
| C6 | C1 | N1 | 120.8° | 120.8° |
| C1 | C6 | C5 | 119.8° | 119.8° |
| C1 | C6 | H6 | 120.1° | 120.1° |
| C1 | N1 | N1' | 124.0° | 124.0° |
| C3 | C2 | C | 120.5° | 120.5° |
| C2 | C3 | C4 | 120.7° | 120.7° |
| C2 | C3 | H3 | 119.7° | 119.7° |
| C2 | C | OXT | 125.3° | 125.3° |
| C2 | C | O | 115.1° | 115.1° |
| C3 | C4 | C5 | 121.3° | 121.3° |
| C4 | C3 | H3 | 119.7° | 119.7° |
| C3 | C4 | H4 | 119.3° | 119.3° |
| C4 | C5 | C6 | 120.7° | 120.7° |
| C5 | C4 | H4 | 119.4° | 119.4° |
| C4 | C5 | H5 | 119.7° | 119.7° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C6 | C5 | H5 | 119.7° | 119.7° |
| C2' | C1' | C6' | 121.3° | 121.3° |
| C2' | C1' | N1' | 122.7° | 122.7° |
| C1' | C2' | C3' | 119.2° | 119.2° |
| C1' | C2' | H2' | 120.4° | 120.4° |
| C6' | C1' | N1' | 116.0° | 116.0° |
| C1' | C6' | C5' | 118.7° | 118.7° |
| C1' | C6' | H6' | 120.6° | 120.6° |
| C1' | N1' | N1 | 117.5° | 117.5° |
| C2' | C3' | C4' | 119.5° | 119.5° |
| C3' | C2' | H2' | 120.4° | 120.4° |
| C2' | C3' | H3' | 120.3° | 120.3° |
| C3' | C4' | C5' | 121.5° | 121.5° |
| C3' | C4' | N10 | 120.5° | 120.5° |
| C4' | C3' | H3' | 120.3° | 120.3° |
| C5' | C4' | N10 | 118.0° | 118.0° |
| C4' | C5' | C6' | 119.8° | 119.8° |
| C4' | C5' | H5' | 120.1° | 120.1° |
| C4' | N10 | CHX | 125.5° | 125.5° |
| C4' | N10 | CHZ | 128.2° | 128.2° |
| C5' | C6' | H6' | 120.7° | 120.7° |
| C6' | C5' | H5' | 120.1° | 120.1° |
| OXT | C | O | 119.5° | 119.5° |
| C | OXT | HXT | 109.5° | 109.5° |
| CHX | N10 | CHZ | 106.1° | 106.1° |
| N10 | CHX | HHX1 | 109.5° | 109.5° |
| N10 | CHX | HHX2 | 109.4° | 109.4° |
| N10 | CHX | HHX3 | 109.4° | 109.4° |
| N10 | CHZ | HHZ1 | 109.5° | 109.5° |
| N10 | CHZ | HHZ2 | 109.4° | 109.4° |
| N10 | CHZ | HHZ3 | 109.4° | 109.4° |
| HHX1 | CHX | HHX2 | 109.4° | 109.4° |
| HHX1 | CHX | HHX3 | 109.5° | 109.5° |
| HHX2 | CHX | HHX3 | 109.5° | 109.5° |
| HHZ1 | CHZ | HHZ2 | 109.5° | 109.5° |
| HHZ1 | CHZ | HHZ3 | 109.4° | 109.5° |
| HHZ2 | CHZ | HHZ3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 176.3° | 176.3° |
| C1 | C2 | C3 | C | 178.6° | 178.6° |
| C1 | C2 | C3 | C4 | 0.7° | 0.7° |
| C2 | C1 | C6 | C5 | 2.4° | 2.4° |
| C1 | C2 | C | OXT | 63.2° | 63.2° |
| C1 | C2 | C | O | 114.9° | 114.9° |
| C2 | C1 | N1 | N1' | 38.8° | 38.8° |
| C2 | C1 | C6 | H6 | 177.6° | 177.6° |
| C1 | C2 | C3 | H3 | 179.3° | 179.3° |
| C6 | C1 | C2 | C3 | 1.7° | 1.7° |
| C6 | C1 | C2 | C | 176.8° | 176.8° |
| C1 | C6 | C5 | C4 | 2.0° | 2.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | N1 | N1' | 144.9° | 144.9° |
| C1 | C6 | C5 | H5 | 178.0° | 178.0° |
| N1 | C1 | C2 | C3 | 178.1° | 178.1° |
| N1 | C1 | C2 | C | 0.4° | 0.4° |
| N1 | C1 | C6 | C5 | 178.7° | 178.7° |
| C1 | N1 | N1' | C1' | 177.1° | 177.1° |
| N1 | C1 | C6 | H6 | 1.4° | 1.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C3 | C2 | C | OXT | 118.3° | 118.3° |
| C3 | C2 | C | O | 63.6° | 63.6° |
| C2 | C3 | C4 | H4 | 179.7° | 179.7° |
| C | C2 | C3 | C4 | 177.9° | 177.9° |
| C2 | C | OXT | O | 178.0° | 178.0° |
| C | C2 | C3 | H3 | 2.1° | 2.1° |
| C2 | C | OXT | HXT | 178.0° | 178.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.9° |
| C3 | C4 | C5 | H5 | 179.1° | 179.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.1° | 178.1° |
| C5 | C4 | C3 | H3 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.1° | 179.1° |
| C2' | C1' | C6' | N1' | 177.5° | 177.5° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 1.4° | 1.4° |
| C2' | C1' | C6' | C5' | 0.5° | 0.5° |
| C2' | C1' | N1' | N1 | 30.5° | 30.5° |
| C2' | C1' | C6' | H6' | 179.5° | 179.5° |
| C1' | C2' | C3' | H3' | 178.6° | 178.6° |
| C6' | C1' | C2' | C3' | 1.6° | 1.6° |
| C1' | C6' | C5' | C4' | 0.7° | 0.7° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C6' | C1' | N1' | N1 | 147.0° | 147.0° |
| C6' | C1' | C2' | H2' | 178.4° | 178.4° |
| C1' | C6' | C5' | H5' | 179.3° | 179.3° |
| N1' | C1' | C2' | C3' | 179.0° | 179.0° |
| N1' | C1' | C6' | C5' | 178.1° | 178.1° |
| N1' | C1' | C2' | H2' | 1.0° | 1.0° |
| N1' | C1' | C6' | H6' | 1.9° | 1.9° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.1° | 0.1° |
| C2' | C3' | C4' | N10 | 177.9° | 177.9° |
| C3' | C4' | C5' | N10 | 178.1° | 178.1° |
| C3' | C4' | C5' | C6' | 0.9° | 0.9° |
| C3' | C4' | N10 | CHX | 1.6° | 1.6° |
| C3' | C4' | N10 | CHZ | 174.2° | 174.2° |
| C4' | C3' | C2' | H2' | 178.6° | 178.6° |
| C3' | C4' | C5' | H5' | 179.1° | 179.1° |
| C4' | C5' | C6' | H5' | 180.0° | 180.0° |
| C5' | C4' | N10 | CHX | 179.7° | 179.7° |
| C5' | C4' | N10 | CHZ | 3.9° | 3.9° |
| C4' | C5' | C6' | H6' | 179.3° | 179.3° |
| C5' | C4' | C3' | H3' | 179.8° | 179.8° |
| N10 | C4' | C5' | C6' | 179.0° | 179.0° |
| C4' | N10 | CHX | CHZ | 176.5° | 176.5° |
| N10 | C4' | C3' | H3' | 2.1° | 2.1° |
| N10 | C4' | C5' | H5' | 1.0° | 1.0° |
| C4' | N10 | CHX | HHX1 | 59.1° | 59.1° |
| C4' | N10 | CHX | HHX2 | 179.1° | 179.1° |
| C4' | N10 | CHX | HHX3 | 60.9° | 60.9° |
| C4' | N10 | CHZ | HHZ1 | 144.4° | 144.3° |
| C4' | N10 | CHZ | HHZ2 | 24.4° | 24.4° |
| C4' | N10 | CHZ | HHZ3 | 95.7° | 95.7° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| N10 | CHX | HHX1 | HHX2 | 120.0° | 120.0° |
| N10 | CHX | HHX1 | HHX3 | 120.0° | 120.0° |
| N10 | CHX | HHX2 | HHX3 | 120.0° | 120.0° |
| CHX | N10 | CHZ | HHZ1 | 32.0° | 32.1° |
| CHX | N10 | CHZ | HHZ2 | 152.0° | 152.0° |
| CHX | N10 | CHZ | HHZ3 | 87.9° | 87.9° |
| CHZ | N10 | CHX | HHX1 | 117.4° | 117.4° |
| CHZ | N10 | CHX | HHX2 | 2.6° | 2.6° |
| CHZ | N10 | CHX | HHX3 | 122.6° | 122.6° |
| N10 | CHZ | HHZ1 | HHZ2 | 120.0° | 120.0° |
| N10 | CHZ | HHZ1 | HHZ3 | 119.9° | 120.0° |
| N10 | CHZ | HHZ2 | HHZ3 | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 2.0° | 2.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.3° |
| H4 | C4 | C5 | H5 | 0.9° | 0.9° |
| H2' | C2' | C3' | H3' | 1.4° | 1.4° |
| H6' | C6' | C5' | H5' | 0.7° | 0.7° |
| HHX1 | CHX | HHX2 | HHX3 | 120.0° | 120.0° |
| HHZ1 | CHZ | HHZ2 | HHZ3 | 120.0° | 120.1° |
