41E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
CAH | CAY | sing | 1.39Å | 1.39Å | Aromatic |
CAG | CAX | doub | 1.39Å | 1.40Å | Aromatic |
CAY | OAS | sing | 1.36Å | 1.37Å | |
CAY | CAK | doub | 1.39Å | 1.40Å | Aromatic |
OAS | CAA | sing | 1.43Å | 1.44Å | |
CAX | CAK | sing | 1.39Å | 1.40Å | Aromatic |
CAX | NAR | sing | 1.40Å | 1.34Å | |
OAD | CAV | doub | 1.21Å | 1.23Å | |
NAR | CAV | sing | 1.35Å | 1.35Å | |
CAV | CAL | sing | 1.51Å | 1.53Å | |
CAL | CAM | sing | 1.53Å | 1.54Å | |
CAN | CAP | sing | 1.53Å | 1.53Å | |
CAN | CBB | sing | 1.54Å | 1.54Å | |
CAM | CBB | sing | 1.53Å | 1.53Å | |
CAP | NBC | sing | 1.47Å | 1.49Å | |
CBB | CAO | sing | 1.53Å | 1.54Å | |
OAE | CAW | doub | 1.22Å | 1.23Å | |
NBC | CAW | sing | 1.35Å | 1.35Å | |
NBC | CAQ | sing | 1.47Å | 1.49Å | |
CAO | CAQ | sing | 1.53Å | 1.53Å | |
CAW | CBA | sing | 1.47Å | 1.35Å | |
CBA | CAJ | doub | 1.37Å | 1.35Å | Aromatic |
CBA | SAT | sing | 1.76Å | 1.66Å | Aromatic |
CAJ | CAI | sing | 1.37Å | 1.36Å | Aromatic |
SAT | CAZ | sing | 1.76Å | 1.67Å | Aromatic |
CAI | CAZ | doub | 1.37Å | 1.35Å | Aromatic |
CAZ | CAU | sing | 1.46Å | 1.35Å | |
CAU | OAC | doub | 1.21Å | 1.23Å | |
CAU | CAB | sing | 1.51Å | 1.53Å | |
CAB | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAI | H4 | sing | 1.08Å | 1.08Å | |
CAJ | H5 | sing | 1.08Å | 1.08Å | |
CAQ | H6 | sing | 1.09Å | 1.10Å | |
CAQ | H7 | sing | 1.09Å | 1.10Å | |
CAO | H8 | sing | 1.09Å | 1.10Å | |
CAO | H9 | sing | 1.09Å | 1.10Å | |
CAP | H10 | sing | 1.09Å | 1.10Å | |
CAP | H11 | sing | 1.09Å | 1.10Å | |
CAN | H12 | sing | 1.09Å | 1.10Å | |
CAN | H13 | sing | 1.09Å | 1.10Å | |
CBB | H14 | sing | 1.09Å | 1.10Å | |
CAM | H15 | sing | 1.09Å | 1.10Å | |
CAM | H16 | sing | 1.09Å | 1.10Å | |
CAL | H17 | sing | 1.09Å | 1.10Å | |
CAL | H18 | sing | 1.09Å | 1.10Å | |
NAR | H19 | sing | 0.97Å | 1.00Å | |
CAK | H20 | sing | 1.08Å | 1.08Å | |
CAG | H21 | sing | 1.08Å | 1.08Å | |
CAF | H22 | sing | 1.08Å | 1.08Å | |
CAH | H23 | sing | 1.08Å | 1.08Å | |
CAA | H24 | sing | 1.09Å | 1.10Å | |
CAA | H25 | sing | 1.09Å | 1.10Å | |
CAA | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAH | CAF | CAG | 120.2° | 120.1° |
CAF | CAH | CAY | 120.2° | 120.1° |
CAH | CAF | H22 | 119.9° | 120.0° |
CAF | CAH | H23 | 119.9° | 119.9° |
CAF | CAG | CAX | 120.3° | 120.0° |
CAF | CAG | H21 | 119.8° | 120.0° |
CAG | CAF | H22 | 119.9° | 119.9° |
CAH | CAY | OAS | 119.0° | 120.0° |
CAH | CAY | CAK | 119.1° | 120.0° |
CAY | CAH | H23 | 119.9° | 120.0° |
CAG | CAX | CAK | 118.9° | 119.9° |
CAG | CAX | NAR | 123.4° | 120.1° |
CAX | CAG | H21 | 119.8° | 120.0° |
OAS | CAY | CAK | 121.9° | 120.0° |
CAY | OAS | CAA | 113.9° | 117.0° |
CAY | CAK | CAX | 121.2° | 119.9° |
CAY | CAK | H20 | 119.4° | 120.1° |
OAS | CAA | H24 | 109.5° | 109.4° |
OAS | CAA | H25 | 109.5° | 109.5° |
OAS | CAA | H26 | 109.5° | 109.5° |
CAK | CAX | NAR | 117.7° | 120.0° |
CAX | CAK | H20 | 119.4° | 120.1° |
CAX | NAR | CAV | 124.0° | 120.0° |
CAX | NAR | H19 | 118.0° | 120.0° |
OAD | CAV | NAR | 126.3° | 120.0° |
OAD | CAV | CAL | 120.2° | 120.0° |
NAR | CAV | CAL | 113.5° | 120.0° |
CAV | NAR | H19 | 118.0° | 120.0° |
CAV | CAL | CAM | 109.0° | 109.4° |
CAV | CAL | H17 | 109.6° | 109.5° |
CAV | CAL | H18 | 109.6° | 109.5° |
CAL | CAM | CBB | 111.1° | 109.4° |
CAL | CAM | H15 | 109.1° | 109.4° |
CAL | CAM | H16 | 109.1° | 109.5° |
CAM | CAL | H17 | 109.6° | 109.5° |
CAM | CAL | H18 | 109.6° | 109.5° |
CAP | CAN | CBB | 109.8° | 109.2° |
CAN | CAP | NBC | 111.1° | 108.8° |
CAN | CAP | H10 | 109.1° | 109.6° |
CAN | CAP | H11 | 109.0° | 109.7° |
CAP | CAN | H12 | 109.4° | 109.5° |
CAP | CAN | H13 | 109.4° | 109.5° |
CAN | CBB | CAM | 110.4° | 109.5° |
CAN | CBB | CAO | 110.3° | 109.7° |
CBB | CAN | H12 | 109.4° | 109.6° |
CBB | CAN | H13 | 109.4° | 109.4° |
CAN | CBB | H14 | 109.4° | 109.4° |
CAM | CBB | CAO | 107.8° | 109.6° |
CAM | CBB | H14 | 109.5° | 109.5° |
CBB | CAM | H15 | 109.0° | 109.5° |
CBB | CAM | H16 | 109.0° | 109.5° |
CAP | NBC | CAW | 117.8° | 120.6° |
CAP | NBC | CAQ | 118.1° | 118.8° |
NBC | CAP | H10 | 109.1° | 109.6° |
NBC | CAP | H11 | 109.1° | 109.6° |
CBB | CAO | CAQ | 111.3° | 109.3° |
CBB | CAO | H8 | 109.0° | 109.5° |
CBB | CAO | H9 | 109.0° | 109.5° |
CAO | CBB | H14 | 109.4° | 109.1° |
OAE | CAW | NBC | 119.5° | 120.0° |
OAE | CAW | CBA | 117.2° | 120.0° |
CAW | NBC | CAQ | 124.1° | 120.6° |
NBC | CAW | CBA | 123.3° | 120.0° |
NBC | CAQ | CAO | 112.3° | 108.7° |
NBC | CAQ | H6 | 108.8° | 109.6° |
NBC | CAQ | H7 | 108.7° | 109.6° |
CAO | CAQ | H6 | 108.8° | 109.6° |
CAO | CAQ | H7 | 108.8° | 109.7° |
CAQ | CAO | H8 | 109.0° | 109.5° |
CAQ | CAO | H9 | 109.0° | 109.5° |
CAW | CBA | CAJ | 128.4° | 125.1° |
CAW | CBA | SAT | 123.3° | 125.2° |
CAJ | CBA | SAT | 108.3° | 109.7° |
CBA | CAJ | CAI | 114.2° | 114.8° |
CBA | CAJ | H5 | 122.9° | 122.6° |
CBA | SAT | CAZ | 95.6° | 91.2° |
CAJ | CAI | CAZ | 114.1° | 114.7° |
CAJ | CAI | H4 | 123.0° | 122.7° |
CAI | CAJ | H5 | 122.9° | 122.6° |
SAT | CAZ | CAI | 107.8° | 109.6° |
SAT | CAZ | CAU | 124.1° | 125.2° |
CAI | CAZ | CAU | 128.0° | 125.2° |
CAZ | CAI | H4 | 122.9° | 122.7° |
CAZ | CAU | OAC | 121.6° | 120.0° |
CAZ | CAU | CAB | 118.4° | 120.0° |
OAC | CAU | CAB | 120.0° | 120.0° |
CAU | CAB | H1 | 109.5° | 109.4° |
CAU | CAB | H2 | 109.5° | 109.5° |
CAU | CAB | H3 | 109.5° | 109.5° |
H1 | CAB | H2 | 109.5° | 109.5° |
H1 | CAB | H3 | 109.4° | 109.4° |
H2 | CAB | H3 | 109.5° | 109.5° |
H6 | CAQ | H7 | 109.5° | 109.6° |
H8 | CAO | H9 | 109.5° | 109.5° |
H10 | CAP | H11 | 109.4° | 109.5° |
H12 | CAN | H13 | 109.5° | 109.6° |
H15 | CAM | H16 | 109.5° | 109.5° |
H17 | CAL | H18 | 109.5° | 109.5° |
H24 | CAA | H25 | 109.5° | 109.5° |
H24 | CAA | H26 | 109.4° | 109.5° |
H25 | CAA | H26 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAH | CAF | CAG | H22 | 180.0° | 179.8° |
CAF | CAH | CAY | H23 | 180.0° | 179.8° |
CAH | CAF | CAG | CAX | 0.5° | 0.2° |
CAF | CAH | CAY | OAS | 179.9° | 180.0° |
CAF | CAH | CAY | CAK | 0.1° | 0.4° |
CAH | CAF | CAG | H21 | 179.5° | 180.0° |
CAG | CAF | CAH | CAY | 0.1° | 0.1° |
CAF | CAG | CAX | H21 | 180.0° | 179.9° |
CAF | CAG | CAX | CAK | 1.2° | 0.1° |
CAF | CAG | CAX | NAR | 178.7° | 179.7° |
CAG | CAF | CAH | H23 | 179.9° | 180.0° |
CAH | CAY | OAS | CAK | 179.8° | 179.6° |
CAH | CAY | OAS | CAA | 169.0° | 0.1° |
CAH | CAY | CAK | CAX | 0.8° | 0.5° |
CAH | CAY | CAK | H20 | 179.2° | 179.5° |
CAY | CAH | CAF | H22 | 179.9° | 179.9° |
CAG | CAX | CAK | CAY | 1.4° | 0.2° |
CAG | CAX | CAK | NAR | 177.6° | 179.8° |
CAG | CAX | NAR | CAV | 26.2° | 146.9° |
CAG | CAX | NAR | H19 | 153.8° | 33.1° |
CAG | CAX | CAK | H20 | 178.6° | 179.8° |
CAX | CAG | CAF | H22 | 179.5° | 179.6° |
OAS | CAY | CAK | CAX | 179.4° | 180.0° |
OAS | CAY | CAK | H20 | 0.6° | 0.1° |
OAS | CAY | CAH | H23 | 0.1° | 0.2° |
CAY | OAS | CAA | H24 | 180.0° | 60.0° |
CAY | OAS | CAA | H25 | 60.0° | 179.9° |
CAY | OAS | CAA | H26 | 60.0° | 60.0° |
CAK | CAY | OAS | CAA | 11.2° | 179.5° |
CAY | CAK | CAX | H20 | 180.0° | 179.9° |
CAY | CAK | CAX | NAR | 179.0° | 180.0° |
CAK | CAY | CAH | H23 | 179.9° | 179.7° |
OAS | CAA | H24 | H25 | 120.0° | 120.0° |
OAS | CAA | H24 | H26 | 120.0° | 120.0° |
OAS | CAA | H25 | H26 | 120.0° | 120.0° |
CAK | CAX | NAR | CAV | 156.3° | 33.3° |
CAK | CAX | NAR | H19 | 23.7° | 146.7° |
CAK | CAX | CAG | H21 | 178.8° | 180.0° |
CAX | NAR | CAV | OAD | 1.0° | 5.9° |
CAX | NAR | CAV | H19 | 180.0° | 180.0° |
CAX | NAR | CAV | CAL | 179.0° | 174.2° |
NAR | CAX | CAK | H20 | 1.0° | 0.0° |
NAR | CAX | CAG | H21 | 1.3° | 0.2° |
OAD | CAV | NAR | CAL | 179.9° | 179.9° |
OAD | CAV | CAL | CAM | 117.0° | 0.1° |
OAD | CAV | CAL | H17 | 2.9° | 120.0° |
OAD | CAV | CAL | H18 | 123.1° | 119.9° |
OAD | CAV | NAR | H19 | 179.0° | 174.1° |
NAR | CAV | CAL | CAM | 63.1° | 180.0° |
NAR | CAV | CAL | H17 | 177.0° | 60.0° |
NAR | CAV | CAL | H18 | 56.8° | 60.0° |
CAV | CAL | CAM | H17 | 119.9° | 120.0° |
CAV | CAL | CAM | H18 | 119.9° | 120.0° |
CAV | CAL | CAM | CBB | 105.5° | 180.0° |
CAV | CAL | CAM | H15 | 134.2° | 60.0° |
CAV | CAL | CAM | H16 | 14.7° | 60.0° |
CAV | CAL | H17 | H18 | 120.2° | 120.0° |
CAL | CAV | NAR | H19 | 1.0° | 5.8° |
CAL | CAM | CBB | CAN | 70.5° | 175.0° |
CAL | CAM | CBB | H15 | 120.2° | 119.9° |
CAL | CAM | CBB | H16 | 120.3° | 120.0° |
CAL | CAM | CBB | CAO | 169.0° | 64.7° |
CAL | CAM | CBB | H14 | 50.0° | 55.0° |
CAL | CAM | H15 | H16 | 119.3° | 120.0° |
CAM | CAL | H17 | H18 | 120.2° | 120.0° |
CAP | CAN | CBB | H12 | 120.1° | 120.0° |
CAP | CAN | CBB | H13 | 120.0° | 119.9° |
CAP | CAN | CBB | CAM | 179.3° | 178.6° |
CAN | CAP | NBC | H10 | 120.3° | 119.8° |
CAN | CAP | NBC | H11 | 120.3° | 119.9° |
CAP | CAN | CBB | CAO | 60.3° | 61.1° |
CAN | CAP | NBC | CAW | 133.7° | 126.4° |
CAN | CAP | NBC | CAQ | 48.0° | 53.9° |
CAN | CAP | H10 | H11 | 119.2° | 120.4° |
CAP | CAN | H12 | H13 | 119.8° | 120.1° |
CAP | CAN | CBB | H14 | 60.1° | 58.6° |
CAN | CBB | CAM | CAO | 120.5° | 120.3° |
CAN | CBB | CAM | H14 | 120.5° | 120.0° |
CBB | CAN | CAP | NBC | 54.1° | 54.5° |
CAN | CBB | CAO | H14 | 120.4° | 119.9° |
CAN | CBB | CAO | CAQ | 57.3° | 61.1° |
CAN | CBB | CAO | H8 | 177.6° | 58.8° |
CAN | CBB | CAO | H9 | 62.9° | 178.9° |
CBB | CAN | CAP | H10 | 174.4° | 65.3° |
CBB | CAN | CAP | H11 | 66.2° | 174.4° |
CBB | CAN | H12 | H13 | 119.8° | 120.0° |
CAN | CBB | CAM | H15 | 169.3° | 55.0° |
CAN | CBB | CAM | H16 | 49.8° | 65.0° |
CAM | CBB | CAO | H14 | 119.0° | 119.9° |
CAM | CBB | CAO | CAQ | 178.0° | 178.7° |
CAM | CBB | CAO | H8 | 61.8° | 61.4° |
CAM | CBB | CAO | H9 | 57.7° | 58.7° |
CAM | CBB | CAN | H12 | 60.6° | 58.6° |
CAM | CBB | CAN | H13 | 59.3° | 61.5° |
CBB | CAM | H15 | H16 | 119.2° | 120.1° |
CBB | CAM | CAL | H17 | 14.4° | 60.0° |
CBB | CAM | CAL | H18 | 134.6° | 60.0° |
CAP | NBC | CAW | OAE | 0.5° | 3.5° |
CAP | NBC | CAW | CAQ | 178.2° | 179.7° |
CAP | NBC | CAQ | CAO | 44.9° | 53.9° |
CAP | NBC | CAW | CBA | 179.7° | 176.6° |
CAP | NBC | CAQ | H6 | 165.3° | 173.7° |
CAP | NBC | CAQ | H7 | 75.5° | 66.0° |
NBC | CAP | H10 | H11 | 119.2° | 120.3° |
NBC | CAP | CAN | H12 | 174.2° | 174.6° |
NBC | CAP | CAN | H13 | 66.0° | 65.3° |
CBB | CAO | CAQ | NBC | 48.2° | 54.6° |
CBB | CAO | CAQ | H8 | 120.3° | 120.0° |
CBB | CAO | CAQ | H9 | 120.3° | 119.9° |
CBB | CAO | CAQ | H6 | 168.6° | 174.4° |
CBB | CAO | CAQ | H7 | 72.2° | 65.2° |
CBB | CAO | H8 | H9 | 119.2° | 120.1° |
CAO | CBB | CAN | H12 | 179.6° | 178.9° |
CAO | CBB | CAN | H13 | 59.7° | 58.8° |
CAO | CBB | CAM | H15 | 48.8° | 175.4° |
CAO | CBB | CAM | H16 | 70.7° | 55.3° |
OAE | CAW | NBC | CBA | 179.8° | 180.0° |
OAE | CAW | NBC | CAQ | 178.7° | 176.2° |
OAE | CAW | CBA | CAJ | 129.0° | 44.3° |
OAE | CAW | CBA | SAT | 48.3° | 135.6° |
CAW | NBC | CAQ | CAO | 136.9° | 126.4° |
NBC | CAW | CBA | CAJ | 50.8° | 135.7° |
NBC | CAW | CBA | SAT | 131.9° | 44.4° |
CAW | NBC | CAQ | H6 | 16.5° | 6.6° |
CAW | NBC | CAQ | H7 | 102.6° | 113.7° |
CAW | NBC | CAP | H10 | 13.5° | 113.8° |
CAW | NBC | CAP | H11 | 106.0° | 6.4° |
NBC | CAQ | CAO | H6 | 120.4° | 119.8° |
NBC | CAQ | CAO | H7 | 120.4° | 119.8° |
CAQ | NBC | CAW | CBA | 1.5° | 3.7° |
NBC | CAQ | H6 | H7 | 118.7° | 120.3° |
NBC | CAQ | CAO | H8 | 168.5° | 65.3° |
NBC | CAQ | CAO | H9 | 72.1° | 174.6° |
CAQ | NBC | CAP | H10 | 168.2° | 65.9° |
CAQ | NBC | CAP | H11 | 72.3° | 173.8° |
CAO | CAQ | H6 | H7 | 118.7° | 120.5° |
CAQ | CAO | H8 | H9 | 119.1° | 120.1° |
CAQ | CAO | CBB | H14 | 63.0° | 58.8° |
CAW | CBA | CAJ | SAT | 177.6° | 179.9° |
CAW | CBA | CAJ | CAI | 178.8° | 180.0° |
CAW | CBA | SAT | CAZ | 178.8° | 179.9° |
CAW | CBA | CAJ | H5 | 1.2° | 0.1° |
CBA | CAJ | CAI | H5 | 180.0° | 179.9° |
CAJ | CBA | SAT | CAZ | 1.0° | 0.2° |
CBA | CAJ | CAI | CAZ | 0.8° | 0.1° |
CBA | CAJ | CAI | H4 | 179.2° | 179.9° |
SAT | CBA | CAJ | CAI | 1.2° | 0.1° |
CBA | SAT | CAZ | CAI | 0.6° | 0.2° |
CBA | SAT | CAZ | CAU | 179.5° | 179.9° |
SAT | CBA | CAJ | H5 | 178.9° | 179.8° |
CAJ | CAI | CAZ | SAT | 0.0° | 0.2° |
CAJ | CAI | CAZ | H4 | 180.0° | 180.0° |
CAJ | CAI | CAZ | CAU | 178.9° | 179.9° |
SAT | CAZ | CAI | CAU | 178.9° | 179.7° |
SAT | CAZ | CAU | OAC | 5.8° | 180.0° |
SAT | CAZ | CAU | CAB | 176.7° | 0.1° |
SAT | CAZ | CAI | H4 | 180.0° | 179.8° |
CAI | CAZ | CAU | OAC | 172.9° | 0.4° |
CAI | CAZ | CAU | CAB | 4.6° | 179.7° |
CAZ | CAI | CAJ | H5 | 179.2° | 180.0° |
CAZ | CAU | OAC | CAB | 177.5° | 179.9° |
CAZ | CAU | CAB | H1 | 177.6° | 90.1° |
CAZ | CAU | CAB | H2 | 62.4° | 29.9° |
CAZ | CAU | CAB | H3 | 57.6° | 150.0° |
CAU | CAZ | CAI | H4 | 1.1° | 0.1° |
OAC | CAU | CAB | H1 | 0.0° | 90.0° |
OAC | CAU | CAB | H2 | 120.0° | 150.0° |
OAC | CAU | CAB | H3 | 120.0° | 29.9° |
CAU | CAB | H1 | H2 | 120.0° | 120.0° |
CAU | CAB | H1 | H3 | 120.0° | 120.0° |
CAU | CAB | H2 | H3 | 120.0° | 120.1° |
H1 | CAB | H2 | H3 | 119.9° | 120.0° |
H4 | CAI | CAJ | H5 | 0.7° | 0.0° |
H6 | CAQ | CAO | H8 | 71.1° | 54.5° |
H6 | CAQ | CAO | H9 | 48.4° | 65.6° |
H7 | CAQ | CAO | H8 | 48.1° | 174.9° |
H7 | CAQ | CAO | H9 | 167.5° | 54.7° |
H8 | CAO | CBB | H14 | 57.2° | 178.7° |
H9 | CAO | CBB | H14 | 176.7° | 61.2° |
H10 | CAP | CAN | H12 | 65.6° | 54.7° |
H10 | CAP | CAN | H13 | 54.3° | 174.9° |
H11 | CAP | CAN | H12 | 53.9° | 65.6° |
H11 | CAP | CAN | H13 | 173.8° | 54.6° |
H12 | CAN | CBB | H14 | 60.0° | 61.4° |
H13 | CAN | CBB | H14 | 179.9° | 178.5° |
H14 | CBB | CAM | H15 | 70.2° | 64.9° |
H14 | CBB | CAM | H16 | 170.3° | 175.0° |
H15 | CAM | CAL | H17 | 105.9° | 180.0° |
H15 | CAM | CAL | H18 | 14.3° | 60.0° |
H16 | CAM | CAL | H17 | 134.6° | 60.0° |
H16 | CAM | CAL | H18 | 105.2° | 180.0° |
H21 | CAG | CAF | H22 | 0.5° | 0.2° |
H22 | CAF | CAH | H23 | 0.1° | 0.2° |
H24 | CAA | H25 | H26 | 119.9° | 120.0° |