9LW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | CAM | sing | 1.53Å | 1.24Å | |
CAM | OAV | sing | 1.43Å | 1.28Å | |
CAJ | CAL | doub | 1.38Å | 1.26Å | Aromatic |
CAJ | CAY | sing | 1.40Å | 1.40Å | Aromatic |
NAT | CAD | doub | 1.29Å | 1.15Å | |
NAT | OAV | sing | 1.42Å | 1.34Å | |
CAD | CAY | sing | 1.47Å | 1.38Å | |
CAL | CAZ | sing | 1.39Å | 1.41Å | Aromatic |
CAY | CAI | doub | 1.40Å | 1.40Å | Aromatic |
CAB | CBB | sing | 1.53Å | 1.33Å | |
CAZ | OAW | sing | 1.36Å | 1.33Å | |
CAZ | CAK | doub | 1.39Å | 1.39Å | Aromatic |
CAN | OAW | sing | 1.43Å | 1.31Å | |
CAN | CAO | sing | 1.53Å | 1.18Å | |
CAI | CAK | sing | 1.38Å | 1.25Å | Aromatic |
CAO | CBB | sing | 1.53Å | 1.38Å | |
CBB | CAP | sing | 1.53Å | 1.39Å | |
CAP | CAQ | sing | 1.53Å | 1.18Å | |
CAR | NBC | sing | 1.39Å | 1.33Å | |
CAR | CAS | doub | 1.33Å | 1.55Å | |
CAQ | NBC | sing | 1.47Å | 1.33Å | |
NBC | CAX | sing | 1.35Å | 1.45Å | |
CAS | NBD | sing | 1.39Å | 1.33Å | |
CAX | NBD | sing | 1.35Å | 1.43Å | |
CAX | OAC | doub | 1.22Å | 1.20Å | |
NBD | CBA | sing | 1.40Å | 1.39Å | |
CBA | CAG | doub | 1.39Å | 1.38Å | Aromatic |
CBA | CAH | sing | 1.39Å | 1.42Å | Aromatic |
CAG | CAE | sing | 1.38Å | 1.28Å | Aromatic |
CAH | CAF | doub | 1.38Å | 1.43Å | Aromatic |
CAE | NAU | doub | 1.32Å | 1.37Å | Aromatic |
CAF | NAU | sing | 1.32Å | 1.24Å | Aromatic |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAM | H3 | sing | 1.09Å | 1.10Å | |
CAD | H5 | sing | 1.08Å | 1.08Å | |
CAJ | H7 | sing | 1.08Å | 1.08Å | |
CAL | H8 | sing | 1.08Å | 1.08Å | |
CAI | H9 | sing | 1.08Å | 1.08Å | |
CAK | H10 | sing | 1.08Å | 1.08Å | |
CAN | H11 | sing | 1.09Å | 1.10Å | |
CAB | H12 | sing | 1.09Å | 1.10Å | |
CAB | H13 | sing | 1.09Å | 1.10Å | |
CAB | H14 | sing | 1.09Å | 1.10Å | |
CAP | H15 | sing | 1.09Å | 1.10Å | |
CAP | H16 | sing | 1.09Å | 1.10Å | |
CAQ | H17 | sing | 1.09Å | 1.10Å | |
CAQ | H18 | sing | 1.09Å | 1.10Å | |
CAR | H19 | sing | 1.08Å | 1.08Å | |
CAS | H20 | sing | 1.08Å | 1.08Å | |
CAG | H21 | sing | 1.08Å | 1.08Å | |
CAE | H22 | sing | 1.08Å | 1.08Å | |
CAF | H26 | sing | 1.08Å | 1.08Å | |
CAH | H28 | sing | 1.08Å | 1.08Å | |
CAA | H30 | sing | 1.09Å | 1.10Å | |
CAM | H31 | sing | 1.09Å | 1.10Å | |
CAN | H4 | sing | 1.09Å | 1.10Å | |
CAO | H6 | sing | 1.09Å | 1.10Å | |
CAO | H32 | sing | 1.09Å | 1.10Å | |
CBB | H33 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | CAM | OAV | 147.8° | 109.5° |
CAM | CAA | H1 | 109.5° | 109.5° |
CAM | CAA | H2 | 109.5° | 109.5° |
CAA | CAM | H3 | 99.2° | 109.4° |
CAM | CAA | H30 | 109.5° | 109.4° |
CAA | CAM | H31 | 99.2° | 109.5° |
CAM | OAV | NAT | 114.5° | 114.0° |
OAV | CAM | H3 | 99.2° | 109.5° |
OAV | CAM | H31 | 99.2° | 109.5° |
CAL | CAJ | CAY | 125.9° | 119.9° |
CAJ | CAL | CAZ | 129.2° | 120.1° |
CAL | CAJ | H7 | 117.0° | 120.1° |
CAJ | CAL | H8 | 115.4° | 120.0° |
CAJ | CAY | CAD | 140.1° | 120.1° |
CAJ | CAY | CAI | 104.7° | 119.8° |
CAY | CAJ | H7 | 117.0° | 120.0° |
CAD | NAT | OAV | 154.3° | 120.0° |
NAT | CAD | CAY | 157.7° | 120.0° |
NAT | CAD | H5 | 101.1° | 120.0° |
CAD | CAY | CAI | 115.2° | 120.1° |
CAY | CAD | H5 | 101.1° | 120.0° |
CAL | CAZ | OAW | 119.3° | 119.9° |
CAL | CAZ | CAK | 103.7° | 120.2° |
CAZ | CAL | H8 | 115.4° | 120.0° |
CAY | CAI | CAK | 128.7° | 119.9° |
CAY | CAI | H9 | 115.6° | 120.1° |
CAB | CBB | CAO | 107.4° | 109.5° |
CAB | CBB | CAP | 104.6° | 109.5° |
CBB | CAB | H12 | 109.5° | 109.5° |
CBB | CAB | H13 | 109.5° | 109.5° |
CBB | CAB | H14 | 109.4° | 109.5° |
CAB | CBB | H33 | 97.8° | 109.5° |
OAW | CAZ | CAK | 137.0° | 119.9° |
CAZ | OAW | CAN | 121.5° | 116.9° |
CAZ | CAK | CAI | 127.6° | 120.1° |
CAZ | CAK | H10 | 116.2° | 119.9° |
OAW | CAN | CAO | 152.0° | 109.4° |
OAW | CAN | H11 | 98.0° | 109.5° |
OAW | CAN | H4 | 98.0° | 109.5° |
CAN | CAO | CBB | 160.5° | 109.5° |
CAO | CAN | H11 | 98.0° | 109.4° |
CAO | CAN | H4 | 98.0° | 109.5° |
CAN | CAO | H6 | 95.6° | 109.5° |
CAN | CAO | H32 | 95.6° | 109.5° |
CAK | CAI | H9 | 115.6° | 120.0° |
CAI | CAK | H10 | 116.2° | 120.0° |
CAO | CBB | CAP | 142.2° | 109.5° |
CBB | CAO | H6 | 95.6° | 109.4° |
CBB | CAO | H32 | 95.6° | 109.5° |
CAO | CBB | H33 | 97.6° | 109.4° |
CBB | CAP | CAQ | 153.3° | 109.5° |
CBB | CAP | H15 | 97.7° | 109.5° |
CBB | CAP | H16 | 97.7° | 109.4° |
CAP | CBB | H33 | 97.5° | 109.5° |
CAP | CAQ | NBC | 168.5° | 109.5° |
CAQ | CAP | H15 | 97.6° | 109.5° |
CAQ | CAP | H16 | 97.6° | 109.5° |
CAP | CAQ | H17 | 93.3° | 109.5° |
CAP | CAQ | H18 | 93.3° | 109.5° |
NBC | CAR | CAS | 103.4° | 107.9° |
CAR | NBC | CAQ | 133.7° | 125.9° |
CAR | NBC | CAX | 113.7° | 108.1° |
NBC | CAR | H19 | 128.3° | 126.1° |
CAR | CAS | NBD | 107.9° | 107.9° |
CAS | CAR | H19 | 128.3° | 126.0° |
CAR | CAS | H20 | 126.0° | 126.0° |
CAQ | NBC | CAX | 112.6° | 126.0° |
NBC | CAQ | H17 | 93.3° | 109.4° |
NBC | CAQ | H18 | 93.3° | 109.5° |
NBC | CAX | NBD | 103.8° | 108.1° |
NBC | CAX | OAC | 129.0° | 126.0° |
CAS | NBD | CAX | 111.2° | 108.0° |
CAS | NBD | CBA | 138.9° | 126.0° |
NBD | CAS | H20 | 126.1° | 126.1° |
NBD | CAX | OAC | 127.2° | 125.9° |
CAX | NBD | CBA | 109.9° | 126.0° |
NBD | CBA | CAG | 125.3° | 120.8° |
NBD | CBA | CAH | 119.9° | 120.8° |
CAG | CBA | CAH | 108.6° | 118.3° |
CBA | CAG | CAE | 131.6° | 119.0° |
CBA | CAG | H21 | 114.2° | 120.5° |
CBA | CAH | CAF | 119.2° | 119.0° |
CBA | CAH | H28 | 120.4° | 120.5° |
CAG | CAE | NAU | 110.1° | 120.9° |
CAE | CAG | H21 | 114.2° | 120.5° |
CAG | CAE | H22 | 125.0° | 119.6° |
CAH | CAF | NAU | 114.5° | 120.8° |
CAH | CAF | H26 | 122.7° | 119.6° |
CAF | CAH | H28 | 120.4° | 120.5° |
CAE | NAU | CAF | 129.4° | 121.9° |
NAU | CAE | H22 | 125.0° | 119.6° |
NAU | CAF | H26 | 122.8° | 119.6° |
H1 | CAA | H2 | 109.5° | 109.5° |
H1 | CAA | H30 | 109.5° | 109.4° |
H2 | CAA | H30 | 109.5° | 109.5° |
H3 | CAM | H31 | 109.5° | 109.4° |
H11 | CAN | H4 | 109.5° | 109.5° |
H12 | CAB | H13 | 109.4° | 109.4° |
H12 | CAB | H14 | 109.5° | 109.4° |
H13 | CAB | H14 | 109.5° | 109.5° |
H15 | CAP | H16 | 109.5° | 109.5° |
H17 | CAQ | H18 | 109.5° | 109.5° |
H6 | CAO | H32 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | CAM | OAV | H3 | 124.2° | 120.0° |
CAA | CAM | OAV | H31 | 124.2° | 120.1° |
CAA | CAM | OAV | NAT | 44.8° | 180.0° |
CAM | CAA | H1 | H2 | 120.0° | 120.1° |
CAM | CAA | H1 | H30 | 120.0° | 119.9° |
CAM | CAA | H2 | H30 | 120.0° | 119.9° |
CAA | CAM | H3 | H31 | 103.3° | 120.0° |
CAM | OAV | NAT | CAD | 116.4° | 179.9° |
OAV | CAM | CAA | H1 | 180.0° | 180.0° |
OAV | CAM | CAA | H2 | 60.0° | 59.9° |
OAV | CAM | H3 | H31 | 103.2° | 120.0° |
OAV | CAM | CAA | H30 | 60.0° | 60.0° |
CAL | CAJ | CAY | H7 | 180.0° | 179.9° |
CAL | CAJ | CAY | CAD | 179.3° | 180.0° |
CAJ | CAL | CAZ | H8 | 180.0° | 179.9° |
CAL | CAJ | CAY | CAI | 1.0° | 0.3° |
CAJ | CAL | CAZ | OAW | 179.3° | 180.0° |
CAJ | CAL | CAZ | CAK | 1.3° | 0.4° |
CAJ | CAY | CAD | NAT | 26.2° | 171.5° |
CAJ | CAY | CAD | CAI | 179.6° | 179.7° |
CAY | CAJ | CAL | CAZ | 1.8° | 0.0° |
CAJ | CAY | CAI | CAK | 0.3° | 0.3° |
CAJ | CAY | CAD | H5 | 153.8° | 8.4° |
CAY | CAJ | CAL | H8 | 178.2° | 179.9° |
CAJ | CAY | CAI | H9 | 179.7° | 179.7° |
NAT | CAD | CAY | H5 | 180.0° | 179.9° |
NAT | CAD | CAY | CAI | 153.5° | 8.8° |
OAV | NAT | CAD | CAY | 80.5° | 9.8° |
NAT | OAV | CAM | H3 | 79.4° | 60.0° |
OAV | NAT | CAD | H5 | 99.5° | 170.1° |
NAT | OAV | CAM | H31 | 169.0° | 60.0° |
CAD | CAY | CAI | CAK | 179.9° | 180.0° |
CAD | CAY | CAJ | H7 | 0.7° | 0.1° |
CAD | CAY | CAI | H9 | 0.1° | 0.0° |
CAL | CAZ | OAW | CAK | 179.1° | 179.6° |
CAL | CAZ | OAW | CAN | 132.1° | 180.0° |
CAL | CAZ | CAK | CAI | 0.6° | 0.4° |
CAZ | CAL | CAJ | H7 | 178.2° | 179.9° |
CAL | CAZ | CAK | H10 | 179.4° | 179.7° |
CAY | CAI | CAK | CAZ | 0.2° | 0.0° |
CAY | CAI | CAK | H9 | 180.0° | 180.0° |
CAI | CAY | CAD | H5 | 26.5° | 171.3° |
CAI | CAY | CAJ | H7 | 179.0° | 179.8° |
CAY | CAI | CAK | H10 | 179.8° | 180.0° |
CAB | CBB | CAO | CAN | 16.0° | 65.0° |
CAB | CBB | CAO | CAP | 146.7° | 120.0° |
CAB | CBB | CAO | H33 | 100.6° | 120.0° |
CAB | CBB | CAP | H33 | 100.1° | 120.1° |
CAB | CBB | CAP | CAQ | 0.8° | 65.0° |
CBB | CAB | H12 | H13 | 120.0° | 120.0° |
CBB | CAB | H12 | H14 | 120.0° | 120.0° |
CBB | CAB | H13 | H14 | 120.0° | 120.0° |
CAB | CBB | CAP | H15 | 123.8° | 55.0° |
CAB | CBB | CAP | H16 | 125.3° | 175.0° |
CAB | CBB | CAO | H6 | 108.9° | 55.1° |
CAB | CBB | CAO | H32 | 140.8° | 175.0° |
CAZ | OAW | CAN | CAO | 114.6° | 180.0° |
OAW | CAZ | CAK | CAI | 179.8° | 180.0° |
OAW | CAZ | CAL | H8 | 0.7° | 0.1° |
OAW | CAZ | CAK | H10 | 0.2° | 0.0° |
CAZ | OAW | CAN | H11 | 9.9° | 60.1° |
CAZ | OAW | CAN | H4 | 121.0° | 60.0° |
CAK | CAZ | OAW | CAN | 47.0° | 0.3° |
CAZ | CAK | CAI | H10 | 180.0° | 180.0° |
CAK | CAZ | CAL | H8 | 178.6° | 179.7° |
CAZ | CAK | CAI | H9 | 179.8° | 180.0° |
OAW | CAN | CAO | H11 | 124.5° | 119.9° |
OAW | CAN | CAO | H4 | 124.4° | 120.0° |
OAW | CAN | CAO | CBB | 146.4° | 180.0° |
OAW | CAN | H11 | H4 | 101.5° | 120.1° |
OAW | CAN | CAO | H6 | 21.5° | 60.0° |
OAW | CAN | CAO | H32 | 88.8° | 59.9° |
CAN | CAO | CBB | H6 | 124.9° | 120.0° |
CAN | CAO | CBB | H32 | 124.9° | 120.1° |
CAN | CAO | CBB | CAP | 162.6° | 175.0° |
CAO | CAN | H11 | H4 | 101.5° | 120.0° |
CAN | CAO | H6 | H32 | 98.0° | 120.0° |
CAN | CAO | CBB | H33 | 84.7° | 55.0° |
CAO | CBB | CAP | H33 | 112.7° | 119.9° |
CAO | CBB | CAP | CAQ | 147.9° | 175.0° |
CBB | CAO | CAN | H11 | 89.2° | 60.0° |
CAO | CBB | CAB | H12 | 180.0° | 60.0° |
CAO | CBB | CAB | H13 | 60.0° | 60.0° |
CAO | CBB | CAB | H14 | 60.0° | 179.9° |
CAO | CBB | CAP | H15 | 23.4° | 65.0° |
CAO | CBB | CAP | H16 | 87.5° | 55.0° |
CBB | CAO | CAN | H4 | 21.9° | 60.0° |
CBB | CAO | H6 | H32 | 98.0° | 120.0° |
CBB | CAP | CAQ | H15 | 124.5° | 120.0° |
CBB | CAP | CAQ | H16 | 124.6° | 119.9° |
CBB | CAP | CAQ | NBC | 69.1° | 180.0° |
CAP | CBB | CAB | H12 | 20.4° | 180.0° |
CAP | CBB | CAB | H13 | 140.3° | 60.0° |
CAP | CBB | CAB | H14 | 99.7° | 60.1° |
CBB | CAP | H15 | H16 | 101.0° | 119.9° |
CBB | CAP | CAQ | H17 | 165.8° | 60.0° |
CBB | CAP | CAQ | H18 | 56.1° | 60.0° |
CAP | CBB | CAO | H6 | 37.8° | 65.0° |
CAP | CBB | CAO | H32 | 72.5° | 55.0° |
CAP | CAQ | NBC | CAR | 118.4° | 90.3° |
CAP | CAQ | NBC | H17 | 125.1° | 120.1° |
CAP | CAQ | NBC | H18 | 125.1° | 120.0° |
CAP | CAQ | NBC | CAX | 61.0° | 90.0° |
CAQ | CAP | H15 | H16 | 100.9° | 120.1° |
CAP | CAQ | H17 | H18 | 94.7° | 120.0° |
CAQ | CAP | CBB | H33 | 99.4° | 55.0° |
NBC | CAR | CAS | H19 | 180.0° | 180.0° |
CAR | NBC | CAQ | CAX | 179.4° | 179.7° |
NBC | CAR | CAS | NBD | 0.0° | 0.1° |
CAR | NBC | CAX | NBD | 0.3° | 0.3° |
CAR | NBC | CAX | OAC | 180.0° | 179.7° |
CAR | NBC | CAQ | H17 | 116.4° | 149.7° |
CAR | NBC | CAQ | H18 | 6.7° | 29.7° |
NBC | CAR | CAS | H20 | 180.0° | 180.0° |
CAS | CAR | NBC | CAQ | 179.6° | 180.0° |
CAS | CAR | NBC | CAX | 0.1° | 0.3° |
CAR | CAS | NBD | H20 | 180.0° | 179.8° |
CAR | CAS | NBD | CAX | 0.2° | 0.0° |
CAR | CAS | NBD | CBA | 179.7° | 179.8° |
CAQ | NBC | CAX | NBD | 179.8° | 179.9° |
CAQ | NBC | CAX | OAC | 0.5° | 0.1° |
NBC | CAQ | CAP | H15 | 55.5° | 60.0° |
NBC | CAQ | CAP | H16 | 166.4° | 60.0° |
NBC | CAQ | H17 | H18 | 94.7° | 120.0° |
CAQ | NBC | CAR | H19 | 0.5° | 0.0° |
NBC | CAX | NBD | CAS | 0.3° | 0.2° |
NBC | CAX | NBD | OAC | 179.7° | 180.0° |
NBC | CAX | NBD | CBA | 179.9° | 180.0° |
CAX | NBC | CAQ | H17 | 64.1° | 30.1° |
CAX | NBC | CAQ | H18 | 173.9° | 150.0° |
CAX | NBC | CAR | H19 | 179.9° | 179.8° |
CAS | NBD | CAX | CBA | 179.7° | 179.8° |
CAS | NBD | CAX | OAC | 180.0° | 179.8° |
CAS | NBD | CBA | CAG | 44.0° | 0.2° |
CAS | NBD | CBA | CAH | 105.1° | 179.9° |
NBD | CAS | CAR | H19 | 180.0° | 179.9° |
CAX | NBD | CBA | CAG | 135.5° | 180.0° |
CAX | NBD | CBA | CAH | 75.4° | 0.3° |
CAX | NBD | CAS | H20 | 179.8° | 179.8° |
OAC | CAX | NBD | CBA | 0.4° | 0.0° |
NBD | CBA | CAG | CAH | 152.0° | 179.7° |
NBD | CBA | CAG | CAE | 161.5° | 180.0° |
NBD | CBA | CAH | CAF | 179.6° | 179.7° |
CBA | NBD | CAS | H20 | 0.3° | 0.0° |
NBD | CBA | CAG | H21 | 18.5° | 0.1° |
NBD | CBA | CAH | H28 | 0.4° | 0.0° |
CBA | CAG | CAE | H21 | 180.0° | 179.9° |
CAG | CBA | CAH | CAF | 26.6° | 0.6° |
CBA | CAG | CAE | NAU | 10.4° | 0.0° |
CBA | CAG | CAE | H22 | 169.6° | 180.0° |
CAG | CBA | CAH | H28 | 153.4° | 179.7° |
CAH | CBA | CAG | CAE | 9.6° | 0.3° |
CBA | CAH | CAF | H28 | 180.0° | 179.7° |
CBA | CAH | CAF | NAU | 23.5° | 0.6° |
CAH | CBA | CAG | H21 | 170.4° | 179.8° |
CBA | CAH | CAF | H26 | 156.5° | 179.7° |
CAG | CAE | NAU | H22 | 180.0° | 179.9° |
CAG | CAE | NAU | CAF | 16.1° | 0.0° |
CAH | CAF | NAU | CAE | 0.1° | 0.3° |
CAH | CAF | NAU | H26 | 180.0° | 179.7° |
NAU | CAE | CAG | H21 | 169.6° | 179.9° |
CAE | NAU | CAF | H26 | 179.9° | 180.0° |
CAF | NAU | CAE | H22 | 163.8° | 180.0° |
NAU | CAF | CAH | H28 | 156.5° | 179.7° |
H1 | CAA | H2 | H30 | 120.0° | 120.0° |
H1 | CAA | CAM | H3 | 55.8° | 60.0° |
H1 | CAA | CAM | H31 | 55.8° | 59.9° |
H2 | CAA | CAM | H3 | 64.2° | 60.1° |
H2 | CAA | CAM | H31 | 175.8° | 180.0° |
H3 | CAM | CAA | H30 | 175.8° | 180.0° |
H7 | CAJ | CAL | H8 | 1.8° | 0.0° |
H9 | CAI | CAK | H10 | 0.2° | 0.0° |
H11 | CAN | CAO | H6 | 145.9° | 180.0° |
H11 | CAN | CAO | H32 | 35.7° | 60.0° |
H12 | CAB | H13 | H14 | 120.0° | 120.0° |
H12 | CAB | CBB | H33 | 79.5° | 59.9° |
H13 | CAB | CBB | H33 | 40.5° | 179.9° |
H14 | CAB | CBB | H33 | 160.5° | 60.0° |
H15 | CAP | CAQ | H17 | 69.7° | 180.0° |
H15 | CAP | CAQ | H18 | 179.4° | 60.0° |
H15 | CAP | CBB | H33 | 136.1° | 175.1° |
H16 | CAP | CAQ | H17 | 41.2° | 60.0° |
H16 | CAP | CAQ | H18 | 68.5° | 180.0° |
H16 | CAP | CBB | H33 | 25.2° | 65.0° |
H19 | CAR | CAS | H20 | 0.0° | 0.1° |
H21 | CAG | CAE | H22 | 10.4° | 0.0° |
H26 | CAF | CAH | H28 | 23.5° | 0.0° |
H30 | CAA | CAM | H31 | 64.2° | 60.0° |
H4 | CAN | CAO | H6 | 103.0° | 60.0° |
H4 | CAN | CAO | H32 | 146.8° | 180.0° |
H6 | CAO | CBB | H33 | 150.4° | 175.0° |
H32 | CAO | CBB | H33 | 40.2° | 65.0° |