ZOF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAB | CAA | sing | 1.37Å | 1.33Å | |
NAB | CAC | sing | 1.47Å | 1.46Å | |
NAJ | CAA | doub | 1.30Å | 1.33Å | |
CAF | CAC | sing | 1.54Å | 1.51Å | |
CAF | SAG | sing | 1.84Å | 1.82Å | |
CAA | NAE | sing | 1.37Å | 1.35Å | |
CAC | CAD | sing | 1.54Å | 1.57Å | |
SAG | CAH | sing | 1.84Å | 1.81Å | |
NAE | CAD | sing | 1.47Å | 1.47Å | |
CAD | CAH | sing | 1.54Å | 1.57Å | |
CAH | CAI | sing | 1.53Å | 1.53Å | |
CAI | CAK | sing | 1.53Å | 1.53Å | |
CAK | CAL | sing | 1.53Å | 1.53Å | |
CAL | CAM | sing | 1.53Å | 1.53Å | |
CAM | CAN | sing | 1.51Å | 1.55Å | |
OAX | CAV | doub | 1.21Å | 1.29Å | |
NAO | CAN | sing | 1.35Å | 1.34Å | |
NAO | CAQ | sing | 1.46Å | 1.46Å | |
CAR | CAQ | sing | 1.53Å | 1.54Å | |
CAR | CAS | sing | 1.53Å | 1.51Å | |
CAN | OAP | doub | 1.21Å | 1.23Å | |
CAT | CAS | sing | 1.53Å | 1.52Å | |
CAT | CAU | sing | 1.53Å | 1.54Å | |
CAV | CAU | sing | 1.51Å | 1.56Å | |
CAV | OAW | sing | 1.34Å | 1.27Å | |
OAW | H1 | sing | 0.97Å | 0.95Å | |
CAU | H2 | sing | 1.09Å | 1.10Å | |
CAU | H3 | sing | 1.09Å | 1.10Å | |
CAT | H4 | sing | 1.09Å | 1.10Å | |
CAT | H5 | sing | 1.09Å | 1.10Å | |
CAS | H6 | sing | 1.09Å | 1.10Å | |
CAS | H7 | sing | 1.09Å | 1.10Å | |
CAR | H8 | sing | 1.09Å | 1.10Å | |
CAR | H9 | sing | 1.09Å | 1.10Å | |
CAQ | H10 | sing | 1.09Å | 1.10Å | |
CAQ | H11 | sing | 1.09Å | 1.10Å | |
NAO | H12 | sing | 0.97Å | 1.00Å | |
CAM | H13 | sing | 1.09Å | 1.10Å | |
CAM | H14 | sing | 1.09Å | 1.10Å | |
CAL | H15 | sing | 1.09Å | 1.10Å | |
CAL | H16 | sing | 1.09Å | 1.10Å | |
CAK | H17 | sing | 1.09Å | 1.10Å | |
CAK | H18 | sing | 1.09Å | 1.10Å | |
CAI | H19 | sing | 1.09Å | 1.10Å | |
CAI | H20 | sing | 1.09Å | 1.10Å | |
CAH | H21 | sing | 1.09Å | 1.10Å | |
CAF | H22 | sing | 1.09Å | 1.10Å | |
CAF | H23 | sing | 1.09Å | 1.10Å | |
CAC | H24 | sing | 1.09Å | 1.10Å | |
CAD | H25 | sing | 1.09Å | 1.10Å | |
NAE | H26 | sing | 0.97Å | 1.00Å | |
NAJ | H27 | sing | 0.97Å | 1.00Å | |
NAB | H28 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | NAB | CAC | 108.7° | 108.7° |
NAB | CAA | NAJ | 122.8° | 123.6° |
NAB | CAA | NAE | 113.7° | 112.8° |
CAA | NAB | H28 | 125.6° | 125.5° |
NAB | CAC | CAF | 107.2° | 109.3° |
NAB | CAC | CAD | 104.9° | 104.8° |
NAB | CAC | H24 | 112.0° | 110.0° |
CAC | NAB | H28 | 125.6° | 125.8° |
NAJ | CAA | NAE | 123.2° | 123.6° |
CAA | NAJ | H27 | 112.0° | 120.1° |
CAC | CAF | SAG | 105.9° | 102.7° |
CAF | CAC | CAD | 110.8° | 112.4° |
CAC | CAF | H22 | 110.4° | 110.7° |
CAC | CAF | H23 | 110.3° | 110.7° |
CAF | CAC | H24 | 111.3° | 110.1° |
CAF | SAG | CAH | 89.6° | 94.8° |
SAG | CAF | H22 | 110.4° | 110.6° |
SAG | CAF | H23 | 110.4° | 111.0° |
CAA | NAE | CAD | 110.3° | 108.9° |
CAA | NAE | H26 | 124.8° | 125.5° |
CAC | CAD | NAE | 101.6° | 104.7° |
CAC | CAD | CAH | 106.1° | 112.2° |
CAD | CAC | H24 | 110.4° | 110.0° |
CAC | CAD | H25 | 110.6° | 110.2° |
SAG | CAH | CAD | 103.0° | 102.9° |
SAG | CAH | CAI | 114.5° | 110.7° |
SAG | CAH | H21 | 105.8° | 110.8° |
NAE | CAD | CAH | 115.3° | 109.1° |
NAE | CAD | H25 | 112.1° | 110.0° |
CAD | NAE | H26 | 124.8° | 125.6° |
CAD | CAH | CAI | 116.1° | 110.8° |
CAD | CAH | H21 | 108.2° | 110.8° |
CAH | CAD | H25 | 110.5° | 110.4° |
CAH | CAI | CAK | 108.6° | 109.5° |
CAH | CAI | H19 | 109.7° | 109.5° |
CAH | CAI | H20 | 109.7° | 109.5° |
CAI | CAH | H21 | 108.6° | 110.6° |
CAI | CAK | CAL | 112.2° | 109.5° |
CAI | CAK | H17 | 108.8° | 109.5° |
CAI | CAK | H18 | 108.8° | 109.5° |
CAK | CAI | H19 | 109.7° | 109.5° |
CAK | CAI | H20 | 109.7° | 109.5° |
CAK | CAL | CAM | 109.1° | 109.5° |
CAK | CAL | H15 | 109.6° | 109.5° |
CAK | CAL | H16 | 109.6° | 109.5° |
CAL | CAK | H17 | 108.8° | 109.5° |
CAL | CAK | H18 | 108.8° | 109.5° |
CAL | CAM | CAN | 116.0° | 109.5° |
CAL | CAM | H13 | 107.8° | 109.4° |
CAL | CAM | H14 | 107.8° | 109.5° |
CAM | CAL | H15 | 109.6° | 109.4° |
CAM | CAL | H16 | 109.6° | 109.5° |
CAM | CAN | NAO | 118.9° | 120.0° |
CAM | CAN | OAP | 119.6° | 120.0° |
CAN | CAM | H13 | 107.8° | 109.5° |
CAN | CAM | H14 | 107.8° | 109.5° |
OAX | CAV | CAU | 120.0° | 120.0° |
OAX | CAV | OAW | 125.7° | 120.0° |
CAN | NAO | CAQ | 121.3° | 120.0° |
NAO | CAN | OAP | 121.5° | 120.0° |
CAN | NAO | H12 | 119.4° | 120.0° |
NAO | CAQ | CAR | 110.5° | 109.5° |
NAO | CAQ | H10 | 109.2° | 109.5° |
NAO | CAQ | H11 | 109.2° | 109.5° |
CAQ | NAO | H12 | 119.4° | 120.0° |
CAQ | CAR | CAS | 107.9° | 109.5° |
CAQ | CAR | H8 | 109.8° | 109.4° |
CAQ | CAR | H9 | 109.9° | 109.5° |
CAR | CAQ | H10 | 109.2° | 109.4° |
CAR | CAQ | H11 | 109.2° | 109.5° |
CAR | CAS | CAT | 109.7° | 109.5° |
CAR | CAS | H6 | 109.4° | 109.5° |
CAR | CAS | H7 | 109.4° | 109.5° |
CAS | CAR | H8 | 109.9° | 109.5° |
CAS | CAR | H9 | 109.9° | 109.5° |
CAS | CAT | CAU | 112.3° | 109.5° |
CAS | CAT | H4 | 108.7° | 109.5° |
CAS | CAT | H5 | 108.8° | 109.5° |
CAT | CAS | H6 | 109.4° | 109.5° |
CAT | CAS | H7 | 109.4° | 109.5° |
CAT | CAU | CAV | 110.2° | 109.5° |
CAT | CAU | H2 | 109.3° | 109.5° |
CAT | CAU | H3 | 109.3° | 109.5° |
CAU | CAT | H4 | 108.8° | 109.5° |
CAU | CAT | H5 | 108.7° | 109.5° |
CAU | CAV | OAW | 113.7° | 120.0° |
CAV | CAU | H2 | 109.3° | 109.4° |
CAV | CAU | H3 | 109.3° | 109.5° |
CAV | OAW | H1 | 109.5° | 117.0° |
H2 | CAU | H3 | 109.5° | 109.4° |
H4 | CAT | H5 | 109.4° | 109.5° |
H6 | CAS | H7 | 109.4° | 109.4° |
H8 | CAR | H9 | 109.5° | 109.5° |
H10 | CAQ | H11 | 109.5° | 109.5° |
H13 | CAM | H14 | 109.5° | 109.5° |
H15 | CAL | H16 | 109.5° | 109.5° |
H17 | CAK | H18 | 109.5° | 109.4° |
H19 | CAI | H20 | 109.5° | 109.5° |
H22 | CAF | H23 | 109.4° | 110.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | NAB | CAC | H28 | 180.0° | 179.8° |
NAB | CAA | NAJ | NAE | 173.0° | 179.9° |
CAA | NAB | CAC | CAF | 109.9° | 120.6° |
CAA | NAB | CAC | CAD | 8.0° | 0.2° |
NAB | CAA | NAE | CAD | 4.7° | 0.1° |
CAA | NAB | CAC | H24 | 127.7° | 118.4° |
NAB | CAA | NAE | H26 | 175.3° | 179.9° |
NAB | CAA | NAJ | H27 | 173.0° | 179.9° |
CAC | NAB | CAA | NAJ | 178.2° | 179.9° |
NAB | CAC | CAF | CAD | 113.9° | 116.0° |
NAB | CAC | CAF | H24 | 122.9° | 121.0° |
NAB | CAC | CAF | SAG | 91.5° | 91.2° |
CAC | NAB | CAA | NAE | 8.2° | 0.2° |
NAB | CAC | CAD | H24 | 120.8° | 118.2° |
NAB | CAC | CAD | NAE | 5.0° | 0.1° |
NAB | CAC | CAD | CAH | 125.9° | 118.3° |
NAB | CAC | CAF | H22 | 149.1° | 27.0° |
NAB | CAC | CAF | H23 | 28.0° | 150.3° |
NAB | CAC | CAD | H25 | 114.2° | 118.2° |
NAJ | CAA | NAE | CAD | 178.2° | 180.0° |
NAJ | CAA | NAE | H26 | 1.8° | 0.1° |
NAJ | CAA | NAB | H28 | 1.7° | 0.1° |
CAC | CAF | SAG | H22 | 119.5° | 118.2° |
CAC | CAF | SAG | H23 | 119.4° | 118.4° |
CAF | CAC | CAD | H24 | 123.7° | 123.1° |
CAC | CAF | SAG | CAH | 40.5° | 34.7° |
CAF | CAC | CAD | NAE | 110.4° | 118.5° |
CAF | CAC | CAD | CAH | 10.5° | 0.3° |
CAC | CAF | H22 | H23 | 121.6° | 123.3° |
CAF | CAC | CAD | H25 | 130.4° | 123.2° |
CAF | CAC | NAB | H28 | 70.1° | 59.2° |
SAG | CAF | CAC | CAD | 22.5° | 24.8° |
CAF | SAG | CAH | CAD | 46.0° | 34.6° |
CAF | SAG | CAH | CAI | 172.9° | 153.0° |
CAF | SAG | CAH | H21 | 67.5° | 83.9° |
SAG | CAF | H22 | H23 | 121.7° | 123.5° |
SAG | CAF | CAC | H24 | 145.7° | 147.8° |
CAA | NAE | CAD | CAC | 0.7° | 0.0° |
CAA | NAE | CAD | H26 | 180.0° | 179.9° |
CAA | NAE | CAD | CAH | 114.9° | 120.4° |
CAA | NAE | CAD | H25 | 117.5° | 118.3° |
NAE | CAA | NAJ | H27 | 0.0° | 0.0° |
NAE | CAA | NAB | H28 | 171.9° | 179.9° |
CAC | CAD | CAH | SAG | 38.8° | 24.4° |
CAC | CAD | NAE | CAH | 114.2° | 120.3° |
CAC | CAD | NAE | H25 | 118.1° | 118.4° |
CAC | CAD | CAH | H25 | 119.9° | 123.4° |
CAC | CAD | CAH | CAI | 164.8° | 142.7° |
CAC | CAD | CAH | H21 | 72.8° | 94.1° |
CAD | CAC | CAF | H22 | 97.0° | 142.9° |
CAD | CAC | CAF | H23 | 142.0° | 93.7° |
CAC | CAD | NAE | H26 | 179.4° | 180.0° |
CAD | CAC | NAB | H28 | 172.1° | 180.0° |
SAG | CAH | CAD | NAE | 72.8° | 91.2° |
SAG | CAH | CAD | CAI | 126.0° | 118.4° |
SAG | CAH | CAD | H21 | 111.7° | 118.4° |
SAG | CAH | CAI | H21 | 118.0° | 123.2° |
SAG | CAH | CAI | CAK | 77.8° | 68.9° |
SAG | CAH | CAI | H19 | 42.1° | 171.1° |
SAG | CAH | CAI | H20 | 162.4° | 51.1° |
CAH | SAG | CAF | H22 | 79.0° | 152.9° |
CAH | SAG | CAF | H23 | 159.9° | 83.7° |
SAG | CAH | CAD | H25 | 158.8° | 147.7° |
NAE | CAD | CAH | H25 | 128.4° | 121.1° |
NAE | CAD | CAH | CAI | 53.2° | 27.2° |
NAE | CAD | CAH | H21 | 175.5° | 150.3° |
NAE | CAD | CAC | H24 | 125.9° | 118.4° |
CAD | CAH | CAI | H21 | 122.1° | 123.3° |
CAD | CAH | CAI | CAK | 162.3° | 177.6° |
CAD | CAH | CAI | H19 | 77.8° | 57.6° |
CAD | CAH | CAI | H20 | 42.4° | 62.5° |
CAH | CAD | CAC | H24 | 113.2° | 123.4° |
CAH | CAD | NAE | H26 | 65.1° | 59.7° |
CAH | CAI | CAK | H19 | 119.8° | 120.0° |
CAH | CAI | CAK | H20 | 119.9° | 120.0° |
CAH | CAI | CAK | CAL | 179.8° | 180.0° |
CAH | CAI | CAK | H17 | 59.8° | 59.9° |
CAH | CAI | CAK | H18 | 59.4° | 60.0° |
CAH | CAI | H19 | H20 | 120.4° | 120.0° |
CAI | CAH | CAD | H25 | 75.2° | 93.9° |
CAI | CAK | CAL | H17 | 120.4° | 120.0° |
CAI | CAK | CAL | H18 | 120.4° | 120.0° |
CAI | CAK | CAL | CAM | 179.8° | 180.0° |
CAI | CAK | CAL | H15 | 59.8° | 60.0° |
CAI | CAK | CAL | H16 | 60.3° | 60.0° |
CAI | CAK | H17 | H18 | 118.8° | 120.0° |
CAK | CAI | H19 | H20 | 120.4° | 120.0° |
CAK | CAI | CAH | H21 | 40.2° | 54.3° |
CAK | CAL | CAM | H15 | 119.9° | 120.0° |
CAK | CAL | CAM | H16 | 119.9° | 120.0° |
CAK | CAL | CAM | CAN | 63.6° | 180.0° |
CAK | CAL | CAM | H13 | 57.4° | 60.0° |
CAK | CAL | CAM | H14 | 175.5° | 60.0° |
CAK | CAL | H15 | H16 | 120.2° | 120.0° |
CAL | CAK | H17 | H18 | 118.8° | 120.0° |
CAL | CAK | CAI | H19 | 60.0° | 60.0° |
CAL | CAK | CAI | H20 | 60.3° | 60.0° |
CAL | CAM | CAN | H13 | 121.0° | 120.0° |
CAL | CAM | CAN | H14 | 120.9° | 120.0° |
CAL | CAM | CAN | NAO | 132.3° | 180.0° |
CAL | CAM | CAN | OAP | 50.2° | 0.1° |
CAL | CAM | H13 | H14 | 117.0° | 120.0° |
CAM | CAL | H15 | H16 | 120.2° | 120.0° |
CAM | CAL | CAK | H17 | 59.8° | 60.0° |
CAM | CAL | CAK | H18 | 59.4° | 60.0° |
CAM | CAN | NAO | OAP | 177.4° | 179.9° |
CAM | CAN | NAO | CAQ | 172.0° | 180.0° |
CAM | CAN | NAO | H12 | 8.1° | 0.0° |
CAN | CAM | H13 | H14 | 117.0° | 120.0° |
CAN | CAM | CAL | H15 | 176.5° | 60.1° |
CAN | CAM | CAL | H16 | 56.4° | 60.0° |
OAX | CAV | CAU | CAT | 103.1° | 0.1° |
OAX | CAV | CAU | OAW | 171.5° | 179.9° |
OAX | CAV | OAW | H1 | 0.0° | 0.1° |
OAX | CAV | CAU | H2 | 17.0° | 120.1° |
OAX | CAV | CAU | H3 | 136.8° | 119.9° |
CAN | NAO | CAQ | H12 | 180.0° | 180.0° |
CAN | NAO | CAQ | CAR | 84.8° | 180.0° |
CAN | NAO | CAQ | H10 | 155.0° | 60.0° |
CAN | NAO | CAQ | H11 | 35.3° | 60.0° |
NAO | CAN | CAM | H13 | 11.4° | 60.0° |
NAO | CAN | CAM | H14 | 106.8° | 60.0° |
NAO | CAQ | CAR | H10 | 120.1° | 120.0° |
NAO | CAQ | CAR | H11 | 120.1° | 120.0° |
NAO | CAQ | CAR | CAS | 177.4° | 180.0° |
CAQ | NAO | CAN | OAP | 5.5° | 0.1° |
NAO | CAQ | CAR | H8 | 57.6° | 60.0° |
NAO | CAQ | CAR | H9 | 62.9° | 60.0° |
NAO | CAQ | H10 | H11 | 119.5° | 120.0° |
CAQ | CAR | CAS | H8 | 119.7° | 119.9° |
CAQ | CAR | CAS | H9 | 119.8° | 120.0° |
CAQ | CAR | CAS | CAT | 174.9° | 180.0° |
CAQ | CAR | CAS | H6 | 65.1° | 60.0° |
CAQ | CAR | CAS | H7 | 54.8° | 60.0° |
CAQ | CAR | H8 | H9 | 120.7° | 120.0° |
CAR | CAQ | H10 | H11 | 119.6° | 120.0° |
CAR | CAQ | NAO | H12 | 95.1° | 0.0° |
CAR | CAS | CAT | H6 | 120.1° | 120.1° |
CAR | CAS | CAT | H7 | 120.1° | 120.0° |
CAR | CAS | CAT | CAU | 176.9° | 180.0° |
CAR | CAS | CAT | H4 | 62.7° | 60.0° |
CAR | CAS | CAT | H5 | 56.5° | 60.0° |
CAR | CAS | H6 | H7 | 119.9° | 120.0° |
CAS | CAR | H8 | H9 | 120.7° | 120.0° |
CAS | CAR | CAQ | H10 | 62.5° | 60.0° |
CAS | CAR | CAQ | H11 | 57.2° | 60.0° |
OAP | CAN | NAO | H12 | 174.5° | 179.9° |
OAP | CAN | CAM | H13 | 171.2° | 120.0° |
OAP | CAN | CAM | H14 | 70.7° | 120.0° |
CAS | CAT | CAU | H4 | 120.4° | 120.0° |
CAS | CAT | CAU | H5 | 120.5° | 120.0° |
CAS | CAT | CAU | CAV | 175.6° | 180.0° |
CAS | CAT | CAU | H2 | 64.3° | 60.0° |
CAS | CAT | CAU | H3 | 55.5° | 60.0° |
CAS | CAT | H4 | H5 | 118.7° | 120.0° |
CAT | CAS | H6 | H7 | 119.9° | 120.0° |
CAT | CAS | CAR | H8 | 55.1° | 60.0° |
CAT | CAS | CAR | H9 | 65.4° | 60.0° |
CAT | CAU | CAV | H2 | 120.1° | 120.0° |
CAT | CAU | CAV | H3 | 120.1° | 120.0° |
CAT | CAU | CAV | OAW | 85.4° | 180.0° |
CAT | CAU | H2 | H3 | 119.7° | 120.0° |
CAU | CAT | H4 | H5 | 118.7° | 120.0° |
CAU | CAT | CAS | H6 | 56.8° | 59.9° |
CAU | CAT | CAS | H7 | 63.1° | 60.0° |
CAU | CAV | OAW | H1 | 171.0° | 180.0° |
CAV | CAU | H2 | H3 | 119.7° | 120.0° |
CAV | CAU | CAT | H4 | 55.2° | 60.0° |
CAV | CAU | CAT | H5 | 63.9° | 60.0° |
OAW | CAV | CAU | H2 | 154.5° | 60.0° |
OAW | CAV | CAU | H3 | 34.7° | 59.9° |
H2 | CAU | CAT | H4 | 175.3° | 180.0° |
H2 | CAU | CAT | H5 | 56.2° | 60.0° |
H3 | CAU | CAT | H4 | 64.9° | 60.0° |
H3 | CAU | CAT | H5 | 176.0° | 180.0° |
H4 | CAT | CAS | H6 | 177.3° | 180.0° |
H4 | CAT | CAS | H7 | 57.4° | 60.0° |
H5 | CAT | CAS | H6 | 63.6° | 60.0° |
H5 | CAT | CAS | H7 | 176.5° | 180.0° |
H6 | CAS | CAR | H8 | 175.2° | 179.9° |
H6 | CAS | CAR | H9 | 54.7° | 60.0° |
H7 | CAS | CAR | H8 | 64.9° | 59.9° |
H7 | CAS | CAR | H9 | 174.6° | 180.0° |
H8 | CAR | CAQ | H10 | 177.7° | 180.0° |
H8 | CAR | CAQ | H11 | 62.5° | 60.0° |
H9 | CAR | CAQ | H10 | 57.3° | 60.0° |
H9 | CAR | CAQ | H11 | 177.0° | 180.0° |
H10 | CAQ | NAO | H12 | 25.0° | 120.0° |
H11 | CAQ | NAO | H12 | 144.7° | 120.0° |
H13 | CAM | CAL | H15 | 62.6° | 180.0° |
H13 | CAM | CAL | H16 | 177.3° | 60.0° |
H14 | CAM | CAL | H15 | 55.5° | 60.0° |
H14 | CAM | CAL | H16 | 64.6° | 180.0° |
H15 | CAL | CAK | H17 | 179.8° | 179.9° |
H15 | CAL | CAK | H18 | 60.6° | 59.9° |
H16 | CAL | CAK | H17 | 60.1° | 60.0° |
H16 | CAL | CAK | H18 | 179.3° | 180.0° |
H17 | CAK | CAI | H19 | 179.6° | 180.0° |
H17 | CAK | CAI | H20 | 60.1° | 60.0° |
H18 | CAK | CAI | H19 | 60.4° | 60.0° |
H18 | CAK | CAI | H20 | 179.3° | 180.0° |
H19 | CAI | CAH | H21 | 160.1° | 65.7° |
H20 | CAI | CAH | H21 | 79.7° | 174.3° |
H21 | CAH | CAD | H25 | 47.1° | 29.3° |
H22 | CAF | CAC | H24 | 26.2° | 94.1° |
H23 | CAF | CAC | H24 | 94.9° | 29.3° |
H24 | CAC | CAD | H25 | 6.7° | 0.1° |
H24 | CAC | NAB | H28 | 52.3° | 61.9° |
H25 | CAD | NAE | H26 | 62.5° | 61.6° |