4M6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAI | CAC | doub | 1.36Å | 1.39Å | Aromatic |
CAI | CAY | sing | 1.41Å | 1.41Å | Aromatic |
CAJ | CAY | doub | 1.40Å | 1.40Å | Aromatic |
CAJ | CAF | sing | 1.36Å | 1.39Å | Aromatic |
CAC | CAD | sing | 1.39Å | 1.40Å | Aromatic |
CAY | CAZ | sing | 1.42Å | 1.37Å | Aromatic |
CAF | CAH | doub | 1.39Å | 1.39Å | Aromatic |
CAD | CAK | doub | 1.36Å | 1.40Å | Aromatic |
CAZ | CAK | sing | 1.40Å | 1.41Å | Aromatic |
CAZ | CAV | doub | 1.41Å | 1.40Å | Aromatic |
CAH | CAV | sing | 1.37Å | 1.38Å | Aromatic |
CAV | OAS | sing | 1.36Å | 1.39Å | |
OAS | CAO | sing | 1.43Å | 1.40Å | |
CAO | CAM | sing | 1.53Å | 1.53Å | |
CAM | CAQ | sing | 1.53Å | 1.53Å | |
CAQ | CAW | sing | 1.51Å | 1.52Å | |
OAB | CAT | doub | 1.22Å | 1.25Å | |
CAW | CBA | sing | 1.40Å | 1.42Å | Aromatic |
CAW | CAX | doub | 1.38Å | 1.40Å | Aromatic |
CAL | CBA | doub | 1.40Å | 1.40Å | Aromatic |
CAL | CAE | sing | 1.37Å | 1.39Å | Aromatic |
CBA | CBB | sing | 1.41Å | 1.40Å | Aromatic |
CAT | CAX | sing | 1.47Å | 1.52Å | |
CAT | OAA | sing | 1.35Å | 1.26Å | |
CAE | CAG | doub | 1.39Å | 1.41Å | Aromatic |
CAX | NBC | sing | 1.37Å | 1.37Å | Aromatic |
CBB | NBC | sing | 1.37Å | 1.33Å | Aromatic |
CBB | CAU | doub | 1.39Å | 1.36Å | Aromatic |
NBC | CAR | sing | 1.47Å | 1.50Å | |
CAG | CAU | sing | 1.37Å | 1.41Å | Aromatic |
CAU | CAP | sing | 1.50Å | 1.54Å | |
CAR | CAN | sing | 1.53Å | 1.55Å | |
CAN | CAP | sing | 1.53Å | 1.52Å | |
OAA | H1 | sing | 0.97Å | 0.95Å | |
CAR | H2 | sing | 1.09Å | 1.10Å | |
CAR | H3 | sing | 1.09Å | 1.10Å | |
CAN | H4 | sing | 1.09Å | 1.10Å | |
CAN | H5 | sing | 1.09Å | 1.10Å | |
CAP | H6 | sing | 1.09Å | 1.10Å | |
CAP | H7 | sing | 1.09Å | 1.10Å | |
CAG | H8 | sing | 1.08Å | 1.08Å | |
CAE | H9 | sing | 1.08Å | 1.08Å | |
CAL | H10 | sing | 1.08Å | 1.08Å | |
CAQ | H11 | sing | 1.09Å | 1.10Å | |
CAQ | H12 | sing | 1.09Å | 1.10Å | |
CAM | H13 | sing | 1.09Å | 1.10Å | |
CAM | H14 | sing | 1.09Å | 1.10Å | |
CAO | H15 | sing | 1.09Å | 1.10Å | |
CAO | H16 | sing | 1.09Å | 1.10Å | |
CAK | H17 | sing | 1.08Å | 1.08Å | |
CAD | H18 | sing | 1.08Å | 1.08Å | |
CAC | H19 | sing | 1.08Å | 1.08Å | |
CAI | H20 | sing | 1.08Å | 1.08Å | |
CAJ | H21 | sing | 1.08Å | 1.08Å | |
CAF | H22 | sing | 1.08Å | 1.08Å | |
CAH | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAC | CAI | CAY | 120.3° | 119.7° |
CAI | CAC | CAD | 120.2° | 121.0° |
CAI | CAC | H19 | 119.9° | 119.5° |
CAC | CAI | H20 | 119.9° | 120.1° |
CAI | CAY | CAJ | 121.1° | 121.3° |
CAI | CAY | CAZ | 119.4° | 119.3° |
CAY | CAI | H20 | 119.8° | 120.2° |
CAY | CAJ | CAF | 120.5° | 119.8° |
CAJ | CAY | CAZ | 119.5° | 119.4° |
CAY | CAJ | H21 | 119.7° | 120.1° |
CAJ | CAF | CAH | 119.9° | 121.0° |
CAF | CAJ | H21 | 119.7° | 120.1° |
CAJ | CAF | H22 | 120.0° | 119.5° |
CAC | CAD | CAK | 119.4° | 121.0° |
CAC | CAD | H18 | 120.3° | 119.5° |
CAD | CAC | H19 | 119.9° | 119.6° |
CAY | CAZ | CAK | 120.8° | 119.4° |
CAY | CAZ | CAV | 119.8° | 119.3° |
CAF | CAH | CAV | 119.4° | 120.9° |
CAH | CAF | H22 | 120.0° | 119.4° |
CAF | CAH | H23 | 120.3° | 119.5° |
CAD | CAK | CAZ | 119.8° | 119.6° |
CAD | CAK | H17 | 120.1° | 120.2° |
CAK | CAD | H18 | 120.3° | 119.5° |
CAK | CAZ | CAV | 119.4° | 121.3° |
CAZ | CAK | H17 | 120.1° | 120.2° |
CAZ | CAV | CAH | 120.9° | 119.6° |
CAZ | CAV | OAS | 117.7° | 120.2° |
CAH | CAV | OAS | 121.4° | 120.2° |
CAV | CAH | H23 | 120.3° | 119.6° |
CAV | OAS | CAO | 115.4° | 117.0° |
OAS | CAO | CAM | 106.4° | 109.4° |
OAS | CAO | H15 | 110.2° | 109.5° |
OAS | CAO | H16 | 110.2° | 109.4° |
CAO | CAM | CAQ | 112.9° | 109.5° |
CAO | CAM | H13 | 108.7° | 109.5° |
CAO | CAM | H14 | 108.6° | 109.5° |
CAM | CAO | H15 | 110.2° | 109.5° |
CAM | CAO | H16 | 110.2° | 109.5° |
CAM | CAQ | CAW | 112.9° | 109.5° |
CAM | CAQ | H11 | 108.6° | 109.5° |
CAM | CAQ | H12 | 108.6° | 109.5° |
CAQ | CAM | H13 | 108.6° | 109.4° |
CAQ | CAM | H14 | 108.6° | 109.5° |
CAQ | CAW | CBA | 127.2° | 126.0° |
CAQ | CAW | CAX | 126.8° | 125.9° |
CAW | CAQ | H11 | 108.6° | 109.5° |
CAW | CAQ | H12 | 108.6° | 109.5° |
OAB | CAT | CAX | 120.2° | 120.0° |
OAB | CAT | OAA | 120.1° | 120.0° |
CBA | CAW | CAX | 105.9° | 108.1° |
CAW | CBA | CAL | 133.1° | 135.8° |
CAW | CBA | CBB | 105.7° | 105.6° |
CAW | CAX | CAT | 123.7° | 125.3° |
CAW | CAX | NBC | 109.0° | 109.4° |
CBA | CAL | CAE | 117.5° | 116.9° |
CAL | CBA | CBB | 121.2° | 118.6° |
CBA | CAL | H10 | 121.2° | 121.5° |
CAL | CAE | CAG | 120.6° | 123.6° |
CAL | CAE | H9 | 119.7° | 118.2° |
CAE | CAL | H10 | 121.3° | 121.6° |
CBA | CBB | NBC | 111.0° | 109.5° |
CBA | CBB | CAU | 122.2° | 123.9° |
CAX | CAT | OAA | 119.7° | 120.0° |
CAT | CAX | NBC | 127.3° | 125.3° |
CAT | OAA | H1 | 109.5° | 117.0° |
CAE | CAG | CAU | 120.8° | 120.7° |
CAE | CAG | H8 | 119.6° | 119.6° |
CAG | CAE | H9 | 119.7° | 118.2° |
CAX | NBC | CBB | 108.4° | 107.3° |
CAX | NBC | CAR | 131.2° | 132.6° |
NBC | CBB | CAU | 126.8° | 126.5° |
CBB | NBC | CAR | 120.5° | 120.0° |
CBB | CAU | CAG | 117.8° | 116.2° |
CBB | CAU | CAP | 119.8° | 116.5° |
NBC | CAR | CAN | 114.0° | 108.5° |
NBC | CAR | H2 | 108.3° | 109.6° |
NBC | CAR | H3 | 108.3° | 109.7° |
CAG | CAU | CAP | 122.4° | 127.3° |
CAU | CAG | H8 | 119.6° | 119.6° |
CAU | CAP | CAN | 113.1° | 109.6° |
CAU | CAP | H6 | 108.6° | 109.4° |
CAU | CAP | H7 | 108.5° | 109.4° |
CAR | CAN | CAP | 115.1° | 112.3° |
CAN | CAR | H2 | 108.3° | 109.6° |
CAN | CAR | H3 | 108.3° | 109.6° |
CAR | CAN | H4 | 108.0° | 109.0° |
CAR | CAN | H5 | 108.0° | 108.9° |
CAP | CAN | H4 | 108.1° | 108.9° |
CAP | CAN | H5 | 108.0° | 108.9° |
CAN | CAP | H6 | 108.5° | 109.5° |
CAN | CAP | H7 | 108.6° | 109.5° |
H2 | CAR | H3 | 109.5° | 109.8° |
H4 | CAN | H5 | 109.5° | 108.8° |
H6 | CAP | H7 | 109.5° | 109.4° |
H11 | CAQ | H12 | 109.5° | 109.5° |
H13 | CAM | H14 | 109.4° | 109.5° |
H15 | CAO | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAC | CAI | CAY | H20 | 180.0° | 179.9° |
CAC | CAI | CAY | CAJ | 179.5° | 179.9° |
CAI | CAC | CAD | H19 | 180.0° | 179.9° |
CAC | CAI | CAY | CAZ | 0.0° | 0.1° |
CAI | CAC | CAD | CAK | 1.1° | 0.1° |
CAI | CAC | CAD | H18 | 178.9° | 180.0° |
CAI | CAY | CAJ | CAZ | 179.5° | 180.0° |
CAI | CAY | CAJ | CAF | 179.7° | 180.0° |
CAY | CAI | CAC | CAD | 0.7° | 0.1° |
CAI | CAY | CAZ | CAK | 0.3° | 0.1° |
CAI | CAY | CAZ | CAV | 179.7° | 180.0° |
CAY | CAI | CAC | H19 | 179.2° | 180.0° |
CAI | CAY | CAJ | H21 | 0.3° | 0.0° |
CAY | CAJ | CAF | H21 | 180.0° | 180.0° |
CAY | CAJ | CAF | CAH | 0.1° | 0.2° |
CAJ | CAY | CAZ | CAK | 179.8° | 180.0° |
CAJ | CAY | CAZ | CAV | 0.2° | 0.0° |
CAJ | CAY | CAI | H20 | 0.5° | 0.1° |
CAY | CAJ | CAF | H22 | 179.9° | 180.0° |
CAF | CAJ | CAY | CAZ | 0.2° | 0.0° |
CAJ | CAF | CAH | H22 | 180.0° | 179.8° |
CAJ | CAF | CAH | CAV | 0.1° | 0.5° |
CAJ | CAF | CAH | H23 | 179.9° | 180.0° |
CAC | CAD | CAK | H18 | 180.0° | 179.9° |
CAC | CAD | CAK | CAZ | 0.8° | 0.0° |
CAC | CAD | CAK | H17 | 179.2° | 180.0° |
CAD | CAC | CAI | H20 | 179.3° | 180.0° |
CAY | CAZ | CAK | CAD | 0.0° | 0.0° |
CAY | CAZ | CAK | CAV | 180.0° | 180.0° |
CAY | CAZ | CAV | CAH | 0.0° | 0.3° |
CAY | CAZ | CAV | OAS | 179.9° | 180.0° |
CAY | CAZ | CAK | H17 | 180.0° | 180.0° |
CAZ | CAY | CAI | H20 | 180.0° | 180.0° |
CAZ | CAY | CAJ | H21 | 179.8° | 179.9° |
CAF | CAH | CAV | CAZ | 0.1° | 0.5° |
CAF | CAH | CAV | H23 | 180.0° | 179.5° |
CAF | CAH | CAV | OAS | 180.0° | 179.8° |
CAH | CAF | CAJ | H21 | 179.9° | 179.8° |
CAD | CAK | CAZ | H17 | 180.0° | 180.0° |
CAD | CAK | CAZ | CAV | 180.0° | 180.0° |
CAK | CAD | CAC | H19 | 178.9° | 180.0° |
CAK | CAZ | CAV | CAH | 180.0° | 179.7° |
CAK | CAZ | CAV | OAS | 0.1° | 0.0° |
CAZ | CAK | CAD | H18 | 179.3° | 180.0° |
CAZ | CAV | CAH | OAS | 179.9° | 179.7° |
CAZ | CAV | OAS | CAO | 171.3° | 180.0° |
CAV | CAZ | CAK | H17 | 0.0° | 0.0° |
CAZ | CAV | CAH | H23 | 179.9° | 180.0° |
CAH | CAV | OAS | CAO | 8.6° | 0.3° |
CAV | CAH | CAF | H22 | 179.9° | 179.7° |
CAV | OAS | CAO | CAM | 176.6° | 180.0° |
CAV | OAS | CAO | H15 | 57.1° | 60.0° |
CAV | OAS | CAO | H16 | 63.9° | 60.0° |
OAS | CAV | CAH | H23 | 0.0° | 0.3° |
OAS | CAO | CAM | H15 | 119.5° | 120.0° |
OAS | CAO | CAM | H16 | 119.5° | 119.9° |
OAS | CAO | CAM | CAQ | 67.8° | 180.0° |
OAS | CAO | CAM | H13 | 52.7° | 60.0° |
OAS | CAO | CAM | H14 | 171.7° | 60.0° |
OAS | CAO | H15 | H16 | 121.4° | 120.0° |
CAO | CAM | CAQ | H13 | 120.5° | 120.0° |
CAO | CAM | CAQ | H14 | 120.5° | 120.0° |
CAO | CAM | CAQ | CAW | 59.6° | 180.0° |
CAO | CAM | CAQ | H11 | 60.9° | 60.0° |
CAO | CAM | CAQ | H12 | 179.9° | 60.0° |
CAO | CAM | H13 | H14 | 118.5° | 120.1° |
CAM | CAO | H15 | H16 | 121.4° | 120.0° |
CAM | CAQ | CAW | H11 | 120.5° | 120.0° |
CAM | CAQ | CAW | H12 | 120.5° | 120.0° |
CAM | CAQ | CAW | CBA | 102.4° | 90.0° |
CAM | CAQ | CAW | CAX | 77.8° | 90.1° |
CAM | CAQ | H11 | H12 | 118.5° | 120.0° |
CAQ | CAM | H13 | H14 | 118.4° | 120.0° |
CAQ | CAM | CAO | H15 | 172.7° | 60.0° |
CAQ | CAM | CAO | H16 | 51.7° | 60.0° |
CAQ | CAW | CBA | CAX | 179.8° | 179.9° |
CAQ | CAW | CBA | CAL | 0.6° | 0.1° |
CAQ | CAW | CBA | CBB | 180.0° | 179.5° |
CAQ | CAW | CAX | CAT | 0.4° | 0.0° |
CAQ | CAW | CAX | NBC | 179.8° | 179.7° |
CAW | CAQ | H11 | H12 | 118.4° | 120.0° |
CAW | CAQ | CAM | H13 | 179.8° | 60.0° |
CAW | CAQ | CAM | H14 | 60.9° | 60.0° |
OAB | CAT | CAX | CAW | 58.1° | 0.3° |
OAB | CAT | CAX | OAA | 178.0° | 179.9° |
OAB | CAT | CAX | NBC | 122.3° | 179.9° |
OAB | CAT | OAA | H1 | 0.0° | 0.0° |
CAW | CBA | CAL | CBB | 179.3° | 179.6° |
CAW | CBA | CAL | CAE | 179.9° | 179.6° |
CBA | CAW | CAX | CAT | 179.4° | 179.8° |
CBA | CAW | CAX | NBC | 0.3° | 0.4° |
CAW | CBA | CBB | NBC | 0.1° | 0.5° |
CAW | CBA | CBB | CAU | 179.8° | 179.6° |
CAW | CBA | CAL | H10 | 0.1° | 0.4° |
CBA | CAW | CAQ | H11 | 18.1° | 150.0° |
CBA | CAW | CAQ | H12 | 137.1° | 30.0° |
CAX | CAW | CBA | CAL | 179.2° | 179.8° |
CAX | CAW | CBA | CBB | 0.2° | 0.6° |
CAW | CAX | CAT | NBC | 179.7° | 179.7° |
CAW | CAX | CAT | OAA | 119.9° | 179.7° |
CAW | CAX | NBC | CBB | 0.4° | 0.1° |
CAW | CAX | NBC | CAR | 179.8° | 180.0° |
CAX | CAW | CAQ | H11 | 161.7° | 29.9° |
CAX | CAW | CAQ | H12 | 42.7° | 149.9° |
CBA | CAL | CAE | H10 | 180.0° | 180.0° |
CBA | CAL | CAE | CAG | 0.4° | 0.1° |
CAL | CBA | CBB | NBC | 179.5° | 179.8° |
CAL | CBA | CBB | CAU | 0.8° | 0.1° |
CBA | CAL | CAE | H9 | 179.6° | 179.9° |
CAE | CAL | CBA | CBB | 0.8° | 0.0° |
CAL | CAE | CAG | H9 | 180.0° | 180.0° |
CAL | CAE | CAG | CAU | 0.1° | 0.1° |
CAL | CAE | CAG | H8 | 179.9° | 180.0° |
CBA | CBB | NBC | CAX | 0.3° | 0.2° |
CBA | CBB | NBC | CAU | 179.7° | 179.9° |
CBA | CBB | NBC | CAR | 179.8° | 179.7° |
CBA | CBB | CAU | CAG | 0.2° | 0.1° |
CBA | CBB | CAU | CAP | 179.7° | 179.7° |
CBB | CBA | CAL | H10 | 179.2° | 180.0° |
CAT | CAX | NBC | CBB | 179.3° | 179.8° |
CAT | CAX | NBC | CAR | 0.1° | 0.3° |
CAX | CAT | OAA | H1 | 178.0° | 180.0° |
OAA | CAT | CAX | NBC | 59.7° | 0.0° |
CAE | CAG | CAU | CBB | 0.2° | 0.0° |
CAE | CAG | CAU | H8 | 180.0° | 179.9° |
CAE | CAG | CAU | CAP | 179.3° | 179.8° |
CAG | CAE | CAL | H10 | 179.6° | 179.9° |
CAX | NBC | CBB | CAR | 179.5° | 179.9° |
CAX | NBC | CBB | CAU | 180.0° | 179.8° |
CAX | NBC | CAR | CAN | 162.3° | 153.2° |
CAX | NBC | CAR | H2 | 77.0° | 33.5° |
CAX | NBC | CAR | H3 | 41.6° | 87.1° |
NBC | CBB | CAU | CAG | 179.9° | 179.8° |
NBC | CBB | CAU | CAP | 0.6° | 0.3° |
CBB | NBC | CAR | CAN | 18.3° | 26.7° |
CBB | NBC | CAR | H2 | 102.4° | 146.4° |
CBB | NBC | CAR | H3 | 139.0° | 93.0° |
CAU | CBB | NBC | CAR | 0.5° | 0.2° |
CBB | CAU | CAG | CAP | 179.4° | 179.9° |
CBB | CAU | CAP | CAN | 18.8° | 28.0° |
CBB | CAU | CAP | H6 | 139.3° | 148.0° |
CBB | CAU | CAP | H7 | 101.8° | 92.0° |
CBB | CAU | CAG | H8 | 179.8° | 179.9° |
NBC | CAR | CAN | H2 | 120.7° | 119.7° |
NBC | CAR | CAN | H3 | 120.7° | 119.7° |
NBC | CAR | CAN | CAP | 35.8° | 55.0° |
NBC | CAR | H2 | H3 | 117.9° | 120.5° |
NBC | CAR | CAN | H4 | 156.7° | 65.8° |
NBC | CAR | CAN | H5 | 85.0° | 175.7° |
CAG | CAU | CAP | CAN | 161.8° | 152.1° |
CAG | CAU | CAP | H6 | 41.3° | 32.1° |
CAG | CAU | CAP | H7 | 77.6° | 87.8° |
CAU | CAG | CAE | H9 | 179.9° | 180.0° |
CAU | CAP | CAN | CAR | 35.6° | 56.1° |
CAU | CAP | CAN | H6 | 120.5° | 120.0° |
CAU | CAP | CAN | H7 | 120.5° | 120.0° |
CAU | CAP | CAN | H4 | 156.4° | 64.6° |
CAU | CAP | CAN | H5 | 85.2° | 176.8° |
CAU | CAP | H6 | H7 | 118.3° | 119.9° |
CAP | CAU | CAG | H8 | 0.7° | 0.3° |
CAR | CAN | CAP | H4 | 120.8° | 120.8° |
CAR | CAN | CAP | H5 | 120.8° | 120.7° |
CAN | CAR | H2 | H3 | 117.9° | 120.5° |
CAR | CAN | H4 | H5 | 117.4° | 118.6° |
CAR | CAN | CAP | H6 | 156.1° | 176.2° |
CAR | CAN | CAP | H7 | 84.9° | 63.9° |
CAP | CAN | CAR | H2 | 84.9° | 174.6° |
CAP | CAN | CAR | H3 | 156.5° | 64.8° |
CAP | CAN | H4 | H5 | 117.4° | 118.6° |
CAN | CAP | H6 | H7 | 118.4° | 120.0° |
H2 | CAR | CAN | H4 | 36.0° | 53.9° |
H2 | CAR | CAN | H5 | 154.3° | 64.7° |
H3 | CAR | CAN | H4 | 82.6° | 174.5° |
H3 | CAR | CAN | H5 | 35.7° | 55.9° |
H4 | CAN | CAP | H6 | 83.0° | 55.4° |
H4 | CAN | CAP | H7 | 35.9° | 175.3° |
H5 | CAN | CAP | H6 | 35.3° | 63.2° |
H5 | CAN | CAP | H7 | 154.2° | 56.8° |
H8 | CAG | CAE | H9 | 0.1° | 0.0° |
H9 | CAE | CAL | H10 | 0.4° | 0.0° |
H11 | CAQ | CAM | H13 | 59.7° | 180.0° |
H11 | CAQ | CAM | H14 | 178.6° | 60.0° |
H12 | CAQ | CAM | H13 | 59.4° | 60.0° |
H12 | CAQ | CAM | H14 | 59.6° | 180.0° |
H13 | CAM | CAO | H15 | 66.8° | 180.0° |
H13 | CAM | CAO | H16 | 172.2° | 59.9° |
H14 | CAM | CAO | H15 | 52.2° | 60.0° |
H14 | CAM | CAO | H16 | 68.8° | 180.0° |
H17 | CAK | CAD | H18 | 0.7° | 0.1° |
H18 | CAD | CAC | H19 | 1.1° | 0.1° |
H19 | CAC | CAI | H20 | 0.7° | 0.1° |
H21 | CAJ | CAF | H22 | 0.1° | 0.0° |
H22 | CAF | CAH | H23 | 0.1° | 0.2° |