6MR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD2 | CE3 | doub | 1.41Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.40Å | 1.39Å | Aromatic |
| CD2 | CG | sing | 1.42Å | 1.39Å | Aromatic |
| CE3 | CZ3 | sing | 1.40Å | 1.40Å | Aromatic |
| CE3 | HE3 | sing | 1.09Å | 1.08Å | |
| CZ3 | CH2 | doub | 1.39Å | 1.39Å | Aromatic |
| CZ3 | HZ3 | sing | 1.09Å | 1.08Å | |
| CH2 | CZ2 | sing | 1.40Å | 1.39Å | Aromatic |
| CH2 | HH2 | sing | 1.09Å | 1.08Å | |
| CZ2 | CE2 | doub | 1.40Å | 1.39Å | Aromatic |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CE2 | NE1 | sing | 1.38Å | 1.33Å | Aromatic |
| NE1 | CD1 | sing | 1.37Å | 1.33Å | Aromatic |
| NE1 | HNE1 | sing | 1.01Å | 1.00Å | |
| CD1 | CG | doub | 1.38Å | 1.33Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CG | CB | sing | 1.48Å | 1.53Å | |
| CB | CA | sing | 1.55Å | 1.53Å | |
| CB | HB1 | sing | 1.11Å | 1.10Å | |
| CB | HB2 | sing | 1.11Å | 1.10Å | |
| CA | C | sing | 1.52Å | 1.53Å | |
| CA | N | sing | 1.44Å | 1.47Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| C | OXT | doub | 1.23Å | 1.25Å | |
| C | O | sing | 1.35Å | 1.25Å | |
| O | HO | sing | 0.98Å | 0.95Å | |
| N | SAZ | sing | 1.72Å | 1.63Å | |
| N | HN | sing | 1.04Å | 1.00Å | |
| SAZ | CAY | sing | 1.77Å | 1.75Å | |
| SAZ | OAP | doub | 1.45Å | 1.50Å | |
| SAZ | OBE | doub | 1.45Å | 1.50Å | |
| CAY | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | HAX | sing | 1.09Å | 1.08Å | |
| CAW | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | HAW | sing | 1.09Å | 1.08Å | |
| CAO | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.09Å | 1.08Å | |
| CAN | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.09Å | 1.08Å | |
| CAM | CAL | sing | 1.45Å | 1.40Å | Aromatic |
| CAL | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.09Å | 1.08Å | |
| CAJ | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.09Å | 1.08Å | |
| CAT | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | I | sing | 2.08Å | 2.10Å | |
| CAU | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | HAU | sing | 1.09Å | 1.08Å | |
| CAV | HAV | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE3 | CD2 | CE2 | 120.2° | 118.8° |
| CE3 | CD2 | CG | 133.7° | 134.2° |
| CD2 | CE3 | CZ3 | 119.6° | 119.2° |
| CD2 | CE3 | HE3 | 120.2° | 120.9° |
| CE2 | CD2 | CG | 106.2° | 107.1° |
| CD2 | CE2 | CZ2 | 120.1° | 122.7° |
| CD2 | CE2 | NE1 | 107.4° | 107.1° |
| CD2 | CG | CD1 | 107.1° | 107.7° |
| CD2 | CG | CB | 127.2° | 126.5° |
| CZ3 | CE3 | HE3 | 120.2° | 120.0° |
| CE3 | CZ3 | CH2 | 120.3° | 120.8° |
| CE3 | CZ3 | HZ3 | 119.8° | 119.5° |
| CH2 | CZ3 | HZ3 | 119.8° | 119.6° |
| CZ3 | CH2 | CZ2 | 120.0° | 121.0° |
| CZ3 | CH2 | HH2 | 120.0° | 119.6° |
| CZ2 | CH2 | HH2 | 120.0° | 119.4° |
| CH2 | CZ2 | CE2 | 119.8° | 117.6° |
| CH2 | CZ2 | HZ2 | 120.1° | 120.9° |
| CE2 | CZ2 | HZ2 | 120.1° | 121.5° |
| CZ2 | CE2 | NE1 | 132.4° | 130.2° |
| CE2 | NE1 | CD1 | 109.4° | 110.2° |
| CE2 | NE1 | HNE1 | 125.3° | 124.9° |
| CD1 | NE1 | HNE1 | 125.3° | 125.0° |
| NE1 | CD1 | CG | 109.9° | 107.9° |
| NE1 | CD1 | HD1 | 125.0° | 120.5° |
| CG | CD1 | HD1 | 125.0° | 131.6° |
| CD1 | CG | CB | 125.7° | 125.8° |
| CG | CB | CA | 112.5° | 114.1° |
| CG | CB | HB1 | 108.5° | 109.7° |
| CG | CB | HB2 | 107.8° | 111.3° |
| CA | CB | HB1 | 108.5° | 109.0° |
| CA | CB | HB2 | 107.8° | 108.5° |
| CB | CA | C | 109.4° | 111.1° |
| CB | CA | N | 109.3° | 110.9° |
| CB | CA | HA | 109.9° | 110.7° |
| HB1 | CB | HB2 | 111.9° | 103.7° |
| C | CA | N | 110.4° | 111.0° |
| C | CA | HA | 108.9° | 106.9° |
| CA | C | OXT | 117.1° | 123.0° |
| CA | C | O | 117.2° | 114.8° |
| N | CA | HA | 108.9° | 106.1° |
| CA | N | SAZ | 112.4° | 121.0° |
| CA | N | HN | 108.5° | 117.4° |
| OXT | C | O | 125.6° | 122.2° |
| C | O | HO | 109.5° | 114.8° |
| SAZ | N | HN | 108.5° | 116.7° |
| N | SAZ | CAY | 110.8° | 101.4° |
| N | SAZ | OAP | 109.9° | 110.0° |
| N | SAZ | OBE | 108.2° | 108.7° |
| CAY | SAZ | OAP | 110.0° | 106.9° |
| CAY | SAZ | OBE | 109.6° | 108.0° |
| SAZ | CAY | CAX | 119.8° | 119.3° |
| SAZ | CAY | CAO | 121.4° | 119.2° |
| OAP | SAZ | OBE | 108.4° | 120.2° |
| CAX | CAY | CAO | 118.8° | 121.5° |
| CAY | CAX | CAW | 120.9° | 119.3° |
| CAY | CAX | HAX | 119.6° | 121.3° |
| CAY | CAO | CAN | 120.4° | 119.2° |
| CAY | CAO | HAO | 119.8° | 121.3° |
| CAW | CAX | HAX | 119.6° | 119.4° |
| CAX | CAW | CAM | 120.3° | 120.0° |
| CAX | CAW | HAW | 119.9° | 119.2° |
| CAM | CAW | HAW | 119.9° | 120.9° |
| CAW | CAM | CAN | 119.0° | 120.0° |
| CAW | CAM | CAL | 120.7° | 119.9° |
| CAN | CAO | HAO | 119.8° | 119.4° |
| CAO | CAN | CAM | 120.6° | 120.0° |
| CAO | CAN | HAN | 119.7° | 119.1° |
| CAM | CAN | HAN | 119.7° | 120.9° |
| CAN | CAM | CAL | 120.3° | 120.0° |
| CAM | CAL | CAV | 119.7° | 120.0° |
| CAM | CAL | CAK | 120.8° | 120.0° |
| CAV | CAL | CAK | 119.0° | 120.0° |
| CAL | CAV | CAU | 120.7° | 120.0° |
| CAL | CAV | HAV | 119.7° | 120.9° |
| CAL | CAK | CAJ | 120.2° | 120.0° |
| CAL | CAK | HAK | 119.9° | 120.9° |
| CAJ | CAK | HAK | 119.9° | 119.2° |
| CAK | CAJ | CAT | 120.8° | 120.0° |
| CAK | CAJ | HAJ | 119.6° | 118.8° |
| CAT | CAJ | HAJ | 119.6° | 121.2° |
| CAJ | CAT | CAU | 118.9° | 120.0° |
| CAJ | CAT | I | 119.5° | 120.0° |
| CAU | CAT | I | 121.5° | 120.0° |
| CAT | CAU | CAV | 120.3° | 120.0° |
| CAT | CAU | HAU | 119.8° | 121.2° |
| CAV | CAU | HAU | 119.8° | 118.9° |
| CAU | CAV | HAV | 119.7° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE3 | CD2 | CE2 | CG | 179.4° | 180.0° |
| CD2 | CE3 | CZ3 | HE3 | 180.0° | 180.0° |
| CD2 | CE3 | CZ3 | CH2 | 0.1° | 0.0° |
| CD2 | CE3 | CZ3 | HZ3 | 179.9° | 180.0° |
| CE3 | CD2 | CE2 | CZ2 | 0.4° | 0.1° |
| CE3 | CD2 | CE2 | NE1 | 179.3° | 180.0° |
| CE3 | CD2 | CG | CD1 | 179.2° | 180.0° |
| CE3 | CD2 | CG | CB | 1.7° | 0.1° |
| CE2 | CD2 | CE3 | CZ3 | 0.2° | 0.0° |
| CE2 | CD2 | CE3 | HE3 | 179.8° | 180.0° |
| CD2 | CE2 | CZ2 | CH2 | 0.2° | 0.1° |
| CD2 | CE2 | CZ2 | NE1 | 179.6° | 179.9° |
| CD2 | CE2 | CZ2 | HZ2 | 179.8° | 180.0° |
| CD2 | CE2 | NE1 | CD1 | 0.1° | 0.0° |
| CD2 | CE2 | NE1 | HNE1 | 180.0° | 179.9° |
| CE2 | CD2 | CG | CD1 | 0.0° | 0.1° |
| CE2 | CD2 | CG | CB | 179.1° | 180.0° |
| CG | CD2 | CE3 | CZ3 | 179.4° | 180.0° |
| CG | CD2 | CE3 | HE3 | 0.6° | 0.0° |
| CG | CD2 | CE2 | CZ2 | 179.7° | 180.0° |
| CG | CD2 | CE2 | NE1 | 0.1° | 0.0° |
| CD2 | CG | CD1 | NE1 | 0.0° | 0.0° |
| CD2 | CG | CD1 | CB | 179.1° | 179.9° |
| CD2 | CG | CD1 | HD1 | 180.0° | 179.9° |
| CD2 | CG | CB | CA | 92.4° | 90.0° |
| CD2 | CG | CB | HB1 | 27.6° | 32.6° |
| CD2 | CG | CB | HB2 | 148.9° | 146.8° |
| CE3 | CZ3 | CH2 | HZ3 | 180.0° | 180.0° |
| CE3 | CZ3 | CH2 | CZ2 | 0.2° | 0.0° |
| CE3 | CZ3 | CH2 | HH2 | 179.8° | 180.0° |
| HE3 | CE3 | CZ3 | CH2 | 179.9° | 180.0° |
| HE3 | CE3 | CZ3 | HZ3 | 0.1° | 0.0° |
| CZ3 | CH2 | CZ2 | HH2 | 180.0° | 180.0° |
| CZ3 | CH2 | CZ2 | CE2 | 0.1° | 0.1° |
| CZ3 | CH2 | CZ2 | HZ2 | 180.0° | 180.0° |
| HZ3 | CZ3 | CH2 | CZ2 | 179.8° | 180.0° |
| HZ3 | CZ3 | CH2 | HH2 | 0.3° | 0.1° |
| CH2 | CZ2 | CE2 | HZ2 | 180.0° | 180.0° |
| CH2 | CZ2 | CE2 | NE1 | 179.4° | 180.0° |
| HH2 | CH2 | CZ2 | CE2 | 179.9° | 179.9° |
| HH2 | CH2 | CZ2 | HZ2 | 0.1° | 0.0° |
| CZ2 | CE2 | NE1 | CD1 | 179.7° | 180.0° |
| CZ2 | CE2 | NE1 | HNE1 | 0.3° | 0.1° |
| HZ2 | CZ2 | CE2 | NE1 | 0.7° | 0.1° |
| CE2 | NE1 | CD1 | HNE1 | 180.0° | 179.9° |
| CE2 | NE1 | CD1 | CG | 0.0° | 0.0° |
| CE2 | NE1 | CD1 | HD1 | 179.9° | 180.0° |
| NE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
| NE1 | CD1 | CG | CB | 179.2° | 179.9° |
| HNE1 | NE1 | CD1 | CG | 180.0° | 179.9° |
| HNE1 | NE1 | CD1 | HD1 | 0.1° | 0.1° |
| CD1 | CG | CB | CA | 86.6° | 89.9° |
| CD1 | CG | CB | HB1 | 153.4° | 147.5° |
| CD1 | CG | CB | HB2 | 32.1° | 33.3° |
| HD1 | CD1 | CG | CB | 0.8° | 0.0° |
| CG | CB | CA | HB1 | 120.0° | 122.9° |
| CG | CB | CA | HB2 | 118.7° | 124.7° |
| CG | CB | HB1 | HB2 | 118.7° | 119.0° |
| CG | CB | CA | C | 69.2° | 178.6° |
| CG | CB | CA | N | 51.8° | 57.4° |
| CG | CB | CA | HA | 171.3° | 60.1° |
| CA | CB | HB1 | HB2 | 118.8° | 115.5° |
| CB | CA | C | N | 120.3° | 124.0° |
| CB | CA | C | HA | 120.1° | 120.8° |
| CB | CA | N | HA | 120.1° | 120.2° |
| CB | CA | C | OXT | 77.8° | 119.2° |
| CB | CA | C | O | 101.8° | 60.4° |
| CB | CA | N | SAZ | 143.9° | 150.2° |
| CB | CA | N | HN | 24.0° | 4.4° |
| HB1 | CB | CA | C | 50.8° | 55.7° |
| HB1 | CB | CA | N | 171.8° | 179.7° |
| HB1 | CB | CA | HA | 68.7° | 62.9° |
| HB2 | CB | CA | C | 172.1° | 56.7° |
| HB2 | CB | CA | N | 66.9° | 67.3° |
| HB2 | CB | CA | HA | 52.6° | 175.2° |
| C | CA | N | HA | 119.5° | 115.7° |
| CA | C | OXT | O | 179.6° | 179.5° |
| CA | C | O | HO | 179.6° | 179.6° |
| C | CA | N | SAZ | 95.7° | 85.8° |
| C | CA | N | HN | 144.4° | 119.7° |
| N | CA | C | OXT | 161.9° | 4.8° |
| N | CA | C | O | 18.5° | 175.6° |
| CA | N | SAZ | HN | 120.0° | 154.7° |
| CA | N | SAZ | CAY | 73.2° | 60.0° |
| CA | N | SAZ | OAP | 48.5° | 172.9° |
| CA | N | SAZ | OBE | 166.7° | 53.6° |
| HA | CA | C | OXT | 42.3° | 120.0° |
| HA | CA | C | O | 138.1° | 60.4° |
| HA | CA | N | SAZ | 23.8° | 30.0° |
| HA | CA | N | HN | 96.1° | 124.6° |
| OXT | C | O | HO | 0.0° | 0.0° |
| N | SAZ | CAY | OAP | 121.6° | 115.2° |
| N | SAZ | CAY | OBE | 119.3° | 114.2° |
| N | SAZ | OAP | OBE | 118.0° | 127.4° |
| N | SAZ | CAY | CAX | 83.0° | 90.0° |
| N | SAZ | CAY | CAO | 96.1° | 89.9° |
| HN | N | SAZ | CAY | 166.9° | 94.7° |
| HN | N | SAZ | OAP | 71.4° | 18.2° |
| HN | N | SAZ | OBE | 46.7° | 151.7° |
| CAY | SAZ | OAP | OBE | 119.8° | 123.4° |
| SAZ | CAY | CAX | CAO | 179.1° | 179.9° |
| SAZ | CAY | CAX | CAW | 179.2° | 179.9° |
| SAZ | CAY | CAX | HAX | 0.8° | 0.1° |
| SAZ | CAY | CAO | CAN | 179.2° | 180.0° |
| SAZ | CAY | CAO | HAO | 0.8° | 0.1° |
| OAP | SAZ | CAY | CAX | 38.7° | 25.2° |
| OAP | SAZ | CAY | CAO | 142.2° | 154.8° |
| OBE | SAZ | CAY | CAX | 157.7° | 155.8° |
| OBE | SAZ | CAY | CAO | 23.2° | 24.2° |
| CAY | CAX | CAW | HAX | 180.0° | 180.0° |
| CAY | CAX | CAW | CAM | 0.1° | 0.1° |
| CAY | CAX | CAW | HAW | 180.0° | 180.0° |
| CAX | CAY | CAO | CAN | 0.1° | 0.0° |
| CAX | CAY | CAO | HAO | 179.9° | 180.0° |
| CAO | CAY | CAX | CAW | 0.0° | 0.0° |
| CAO | CAY | CAX | HAX | 179.9° | 180.0° |
| CAY | CAO | CAN | HAO | 180.0° | 180.0° |
| CAY | CAO | CAN | CAM | 0.2° | 0.1° |
| CAY | CAO | CAN | HAN | 179.7° | 180.0° |
| CAX | CAW | CAM | HAW | 180.0° | 180.0° |
| CAX | CAW | CAM | CAN | 0.2° | 0.0° |
| CAX | CAW | CAM | CAL | 179.6° | 180.0° |
| HAX | CAX | CAW | CAM | 179.9° | 179.9° |
| HAX | CAX | CAW | HAW | 0.1° | 0.0° |
| CAW | CAM | CAN | CAO | 0.3° | 0.0° |
| CAW | CAM | CAN | CAL | 179.4° | 180.0° |
| CAW | CAM | CAN | HAN | 179.7° | 180.0° |
| CAW | CAM | CAL | CAV | 149.5° | 150.0° |
| CAW | CAM | CAL | CAK | 38.3° | 30.1° |
| HAW | CAW | CAM | CAN | 179.8° | 180.0° |
| HAW | CAW | CAM | CAL | 0.4° | 0.0° |
| CAO | CAN | CAM | HAN | 180.0° | 179.9° |
| CAO | CAN | CAM | CAL | 179.7° | 180.0° |
| HAO | CAO | CAN | CAM | 179.8° | 180.0° |
| HAO | CAO | CAN | HAN | 0.2° | 0.0° |
| CAN | CAM | CAL | CAV | 31.1° | 30.0° |
| CAN | CAM | CAL | CAK | 141.1° | 150.0° |
| HAN | CAN | CAM | CAL | 0.3° | 0.0° |
| CAM | CAL | CAV | CAK | 172.4° | 180.0° |
| CAM | CAL | CAK | CAJ | 171.1° | 179.9° |
| CAM | CAL | CAK | HAK | 8.9° | 0.1° |
| CAM | CAL | CAV | CAU | 171.2° | 180.0° |
| CAM | CAL | CAV | HAV | 8.8° | 0.0° |
| CAV | CAL | CAK | CAJ | 1.2° | 0.1° |
| CAV | CAL | CAK | HAK | 178.8° | 179.9° |
| CAL | CAV | CAU | CAT | 0.2° | 0.0° |
| CAL | CAV | CAU | HAV | 180.0° | 179.9° |
| CAL | CAV | CAU | HAU | 179.8° | 180.0° |
| CAL | CAK | CAJ | HAK | 180.0° | 179.9° |
| CAL | CAK | CAJ | CAT | 0.3° | 0.0° |
| CAL | CAK | CAJ | HAJ | 179.7° | 180.0° |
| CAK | CAL | CAV | CAU | 1.2° | 0.1° |
| CAK | CAL | CAV | HAV | 178.8° | 180.0° |
| CAK | CAJ | CAT | HAJ | 180.0° | 180.0° |
| CAK | CAJ | CAT | CAU | 0.7° | 0.0° |
| CAK | CAJ | CAT | I | 177.4° | 179.9° |
| HAK | CAK | CAJ | CAT | 179.7° | 179.9° |
| HAK | CAK | CAJ | HAJ | 0.2° | 0.1° |
| CAJ | CAT | CAU | I | 178.1° | 179.9° |
| CAJ | CAT | CAU | CAV | 0.7° | 0.0° |
| CAJ | CAT | CAU | HAU | 179.2° | 180.0° |
| HAJ | CAJ | CAT | CAU | 179.3° | 180.0° |
| HAJ | CAJ | CAT | I | 2.6° | 0.0° |
| CAT | CAU | CAV | HAU | 180.0° | 180.0° |
| CAT | CAU | CAV | HAV | 179.8° | 179.9° |
| I | CAT | CAU | CAV | 177.3° | 180.0° |
| I | CAT | CAU | HAU | 2.7° | 0.1° |
| HAU | CAU | CAV | HAV | 0.2° | 0.0° |
