67Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAB | OAU | sing | 1.43Å | 1.44Å | |
OAU | CBA | sing | 1.36Å | 1.37Å | |
CAK | CBA | doub | 1.39Å | 1.39Å | Aromatic |
CAK | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CBA | CBB | sing | 1.39Å | 1.40Å | Aromatic |
CAJ | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
CBB | CBC | sing | 1.51Å | 1.57Å | |
CBB | CAL | doub | 1.38Å | 1.41Å | Aromatic |
CBC | CAP | sing | 1.54Å | 1.60Å | |
CBC | NBD | sing | 1.47Å | 1.47Å | |
CAZ | CAL | sing | 1.39Å | 1.40Å | Aromatic |
CAZ | OAT | sing | 1.36Å | 1.37Å | |
CAP | CAM | sing | 1.55Å | 1.53Å | |
OAD | CAV | doub | 1.22Å | 1.23Å | |
CAA | OAT | sing | 1.43Å | 1.44Å | |
CA | N | sing | 1.47Å | 1.45Å | |
CA | C | sing | 1.51Å | 1.53Å | |
CAV | N | sing | 1.35Å | 1.32Å | |
CAV | NAS | sing | 1.35Å | 1.32Å | |
NBD | C | sing | 1.35Å | 1.32Å | |
NBD | CAQ | sing | 1.47Å | 1.45Å | |
CAO | NAS | sing | 1.47Å | 1.46Å | |
CAO | CAY | sing | 1.51Å | 1.53Å | |
CAM | CAQ | sing | 1.55Å | 1.52Å | |
C | O | doub | 1.21Å | 1.23Å | |
CAY | CAH | doub | 1.38Å | 1.39Å | Aromatic |
CAY | CAI | sing | 1.38Å | 1.39Å | Aromatic |
CAH | CAF | sing | 1.38Å | 1.39Å | Aromatic |
CAI | CAG | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAX | doub | 1.39Å | 1.39Å | Aromatic |
CAG | CAX | sing | 1.39Å | 1.39Å | Aromatic |
CAX | NAC | sing | 1.40Å | 1.34Å | |
CAB | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAK | H4 | sing | 1.08Å | 1.08Å | |
CAJ | H5 | sing | 1.08Å | 1.08Å | |
CAA | H6 | sing | 1.09Å | 1.10Å | |
CAA | H7 | sing | 1.09Å | 1.10Å | |
CAA | H8 | sing | 1.09Å | 1.10Å | |
CAL | H9 | sing | 1.08Å | 1.08Å | |
CBC | H10 | sing | 1.09Å | 1.10Å | |
CAP | H11 | sing | 1.09Å | 1.10Å | |
CAP | H12 | sing | 1.09Å | 1.10Å | |
CAM | H13 | sing | 1.09Å | 1.10Å | |
CAM | H14 | sing | 1.09Å | 1.10Å | |
CAQ | H15 | sing | 1.09Å | 1.10Å | |
CAQ | H16 | sing | 1.09Å | 1.10Å | |
CA | H17 | sing | 1.09Å | 1.10Å | |
CA | H18 | sing | 1.09Å | 1.10Å | |
N | H19 | sing | 0.97Å | 1.00Å | |
NAS | H20 | sing | 0.97Å | 1.00Å | |
CAO | H21 | sing | 1.09Å | 1.10Å | |
CAO | H22 | sing | 1.09Å | 1.10Å | |
CAH | H23 | sing | 1.08Å | 1.08Å | |
CAF | H24 | sing | 1.08Å | 1.08Å | |
NAC | H25 | sing | 0.97Å | 1.00Å | |
NAC | H26 | sing | 0.97Å | 1.00Å | |
CAG | H27 | sing | 1.08Å | 1.08Å | |
CAI | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAB | OAU | CBA | 113.6° | 117.0° |
OAU | CAB | H1 | 109.5° | 109.5° |
OAU | CAB | H2 | 109.5° | 109.5° |
OAU | CAB | H3 | 109.5° | 109.4° |
OAU | CBA | CAK | 119.9° | 120.0° |
OAU | CBA | CBB | 118.7° | 120.0° |
CBA | CAK | CAJ | 119.8° | 120.0° |
CAK | CBA | CBB | 121.4° | 120.0° |
CBA | CAK | H4 | 120.1° | 120.0° |
CAK | CAJ | CAZ | 119.9° | 120.0° |
CAJ | CAK | H4 | 120.1° | 120.0° |
CAK | CAJ | H5 | 120.0° | 120.0° |
CBA | CBB | CBC | 112.5° | 120.0° |
CBA | CBB | CAL | 118.0° | 120.0° |
CAJ | CAZ | CAL | 120.2° | 120.0° |
CAJ | CAZ | OAT | 119.5° | 120.0° |
CAZ | CAJ | H5 | 120.0° | 120.0° |
CBC | CBB | CAL | 128.9° | 120.0° |
CBB | CBC | CAP | 103.4° | 109.9° |
CBB | CBC | NBD | 103.1° | 109.9° |
CBB | CBC | H10 | 116.2° | 109.9° |
CBB | CAL | CAZ | 120.4° | 120.0° |
CBB | CAL | H9 | 119.8° | 120.0° |
CAP | CBC | NBD | 97.7° | 107.3° |
CBC | CAP | CAM | 100.2° | 102.9° |
CAP | CBC | H10 | 115.7° | 109.9° |
CBC | CAP | H11 | 111.7° | 110.7° |
CBC | CAP | H12 | 111.7° | 110.7° |
CBC | NBD | C | 125.2° | 125.7° |
CBC | NBD | CAQ | 106.1° | 108.7° |
NBD | CBC | H10 | 118.1° | 110.0° |
CAL | CAZ | OAT | 120.2° | 120.0° |
CAZ | CAL | H9 | 119.8° | 120.0° |
CAZ | OAT | CAA | 112.4° | 117.0° |
CAP | CAM | CAQ | 86.9° | 101.6° |
CAM | CAP | H11 | 111.7° | 110.7° |
CAM | CAP | H12 | 111.7° | 110.8° |
CAP | CAM | H13 | 114.8° | 111.0° |
CAP | CAM | H14 | 114.8° | 111.0° |
OAD | CAV | N | 121.5° | 120.0° |
OAD | CAV | NAS | 123.1° | 120.0° |
OAT | CAA | H6 | 109.5° | 109.4° |
OAT | CAA | H7 | 109.5° | 109.4° |
OAT | CAA | H8 | 109.5° | 109.5° |
N | CA | C | 109.4° | 109.5° |
CA | N | CAV | 119.3° | 120.0° |
N | CA | H17 | 109.5° | 109.4° |
N | CA | H18 | 109.5° | 109.5° |
CA | N | H19 | 120.3° | 120.0° |
CA | C | NBD | 115.6° | 120.0° |
CA | C | O | 122.1° | 120.0° |
C | CA | H17 | 109.5° | 109.5° |
C | CA | H18 | 109.5° | 109.5° |
N | CAV | NAS | 115.3° | 120.0° |
CAV | N | H19 | 120.4° | 120.0° |
CAV | NAS | CAO | 122.7° | 120.0° |
CAV | NAS | H20 | 118.6° | 120.0° |
C | NBD | CAQ | 128.3° | 125.7° |
NBD | C | O | 121.9° | 120.0° |
NBD | CAQ | CAM | 104.3° | 104.8° |
NBD | CAQ | H15 | 110.7° | 110.3° |
NBD | CAQ | H16 | 110.8° | 110.4° |
NAS | CAO | CAY | 105.9° | 109.4° |
CAO | NAS | H20 | 118.7° | 120.0° |
NAS | CAO | H21 | 110.3° | 109.4° |
NAS | CAO | H22 | 110.4° | 109.5° |
CAO | CAY | CAH | 120.4° | 120.0° |
CAO | CAY | CAI | 119.9° | 119.9° |
CAY | CAO | H21 | 110.4° | 109.5° |
CAY | CAO | H22 | 110.4° | 109.5° |
CAQ | CAM | H13 | 114.8° | 111.0° |
CAQ | CAM | H14 | 114.8° | 111.0° |
CAM | CAQ | H15 | 110.7° | 110.4° |
CAM | CAQ | H16 | 110.7° | 110.4° |
CAH | CAY | CAI | 119.7° | 120.1° |
CAY | CAH | CAF | 120.0° | 120.1° |
CAY | CAH | H23 | 120.0° | 119.9° |
CAY | CAI | CAG | 120.2° | 120.1° |
CAY | CAI | H28 | 119.9° | 119.9° |
CAH | CAF | CAX | 120.5° | 119.9° |
CAF | CAH | H23 | 120.0° | 120.0° |
CAH | CAF | H24 | 119.8° | 120.0° |
CAI | CAG | CAX | 120.2° | 119.9° |
CAI | CAG | H27 | 119.9° | 120.1° |
CAG | CAI | H28 | 119.9° | 120.0° |
CAF | CAX | CAG | 119.4° | 119.8° |
CAF | CAX | NAC | 120.2° | 120.1° |
CAX | CAF | H24 | 119.8° | 120.0° |
CAG | CAX | NAC | 120.4° | 120.1° |
CAX | CAG | H27 | 119.9° | 120.0° |
CAX | NAC | H25 | 109.5° | 120.0° |
CAX | NAC | H26 | 109.5° | 120.0° |
H1 | CAB | H2 | 109.5° | 109.5° |
H1 | CAB | H3 | 109.5° | 109.5° |
H2 | CAB | H3 | 109.5° | 109.4° |
H6 | CAA | H7 | 109.4° | 109.5° |
H6 | CAA | H8 | 109.5° | 109.5° |
H7 | CAA | H8 | 109.5° | 109.5° |
H11 | CAP | H12 | 109.5° | 110.8° |
H13 | CAM | H14 | 109.5° | 110.9° |
H15 | CAQ | H16 | 109.5° | 110.3° |
H17 | CA | H18 | 109.5° | 109.4° |
H21 | CAO | H22 | 109.5° | 109.5° |
H25 | NAC | H26 | 109.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAB | OAU | CBA | CAK | 31.3° | 0.2° |
CAB | OAU | CBA | CBB | 150.8° | 180.0° |
OAU | CAB | H1 | H2 | 120.0° | 120.1° |
OAU | CAB | H1 | H3 | 120.0° | 120.0° |
OAU | CAB | H2 | H3 | 120.0° | 120.0° |
OAU | CBA | CAK | CBB | 177.8° | 179.8° |
OAU | CBA | CAK | CAJ | 179.9° | 180.0° |
OAU | CBA | CBB | CBC | 4.8° | 0.1° |
OAU | CBA | CBB | CAL | 176.9° | 179.7° |
CBA | OAU | CAB | H1 | 180.0° | 180.0° |
CBA | OAU | CAB | H2 | 60.0° | 59.9° |
CBA | OAU | CAB | H3 | 60.0° | 60.1° |
OAU | CBA | CAK | H4 | 0.0° | 0.0° |
CBA | CAK | CAJ | H4 | 180.0° | 180.0° |
CBA | CAK | CAJ | CAZ | 0.7° | 0.0° |
CAK | CBA | CBB | CBC | 177.3° | 179.7° |
CAK | CBA | CBB | CAL | 5.2° | 0.5° |
CBA | CAK | CAJ | H5 | 179.3° | 180.0° |
CAJ | CAK | CBA | CBB | 2.2° | 0.2° |
CAK | CAJ | CAZ | H5 | 180.0° | 180.0° |
CAK | CAJ | CAZ | CAL | 2.3° | 0.1° |
CAK | CAJ | CAZ | OAT | 178.7° | 180.0° |
CBA | CBB | CBC | CAL | 171.0° | 179.8° |
CBA | CBB | CBC | CAP | 88.5° | 86.5° |
CBA | CBB | CBC | NBD | 170.2° | 155.7° |
CBA | CBB | CAL | CAZ | 6.7° | 0.6° |
CBB | CBA | CAK | H4 | 177.8° | 179.8° |
CBA | CBB | CAL | H9 | 173.3° | 179.7° |
CBA | CBB | CBC | H10 | 39.4° | 34.6° |
CAJ | CAZ | CAL | CBB | 5.4° | 0.3° |
CAJ | CAZ | CAL | OAT | 176.4° | 179.9° |
CAJ | CAZ | OAT | CAA | 24.9° | 0.1° |
CAZ | CAJ | CAK | H4 | 179.3° | 180.0° |
CAJ | CAZ | CAL | H9 | 174.6° | 180.0° |
CBB | CBC | CAP | NBD | 105.5° | 119.4° |
CBB | CBC | CAP | H10 | 128.2° | 121.0° |
CBB | CBC | NBD | H10 | 129.6° | 121.1° |
CBC | CBB | CAL | CAZ | 177.3° | 179.7° |
CBB | CBC | CAP | CAM | 61.0° | 141.6° |
CBB | CBC | NBD | C | 86.7° | 61.6° |
CBB | CBC | NBD | CAQ | 99.9° | 118.4° |
CBC | CBB | CAL | H9 | 2.7° | 0.0° |
CBB | CBC | CAP | H11 | 179.5° | 100.0° |
CBB | CBC | CAP | H12 | 57.4° | 23.3° |
CAL | CBB | CBC | CAP | 100.5° | 93.3° |
CAL | CBB | CBC | NBD | 0.8° | 24.5° |
CBB | CAL | CAZ | H9 | 180.0° | 179.7° |
CBB | CAL | CAZ | OAT | 178.2° | 179.8° |
CAL | CBB | CBC | H10 | 131.6° | 145.7° |
CAP | CBC | NBD | H10 | 124.6° | 119.5° |
CBC | CAP | CAM | H11 | 118.4° | 118.3° |
CBC | CAP | CAM | H12 | 118.4° | 118.4° |
CAP | CBC | NBD | C | 167.5° | 179.0° |
CAP | CBC | NBD | CAQ | 5.9° | 1.0° |
CBC | CAP | CAM | CAQ | 60.9° | 35.5° |
CBC | CAP | H11 | H12 | 124.3° | 123.2° |
CBC | CAP | CAM | H13 | 176.9° | 82.5° |
CBC | CAP | CAM | H14 | 55.0° | 153.6° |
NBD | CBC | CAP | CAM | 44.5° | 22.2° |
CBC | NBD | C | CA | 0.3° | 180.0° |
CBC | NBD | C | CAQ | 171.9° | 180.0° |
CBC | NBD | CAQ | CAM | 35.0° | 24.1° |
CBC | NBD | C | O | 172.5° | 0.0° |
NBD | CBC | CAP | H11 | 74.0° | 140.6° |
NBD | CBC | CAP | H12 | 162.9° | 96.2° |
CBC | NBD | CAQ | H15 | 154.2° | 143.0° |
CBC | NBD | CAQ | H16 | 84.2° | 94.8° |
CAL | CAZ | OAT | CAA | 158.6° | 180.0° |
CAL | CAZ | CAJ | H5 | 177.8° | 180.0° |
OAT | CAZ | CAJ | H5 | 1.3° | 0.0° |
CAZ | OAT | CAA | H6 | 180.0° | 180.0° |
CAZ | OAT | CAA | H7 | 60.0° | 60.1° |
CAZ | OAT | CAA | H8 | 60.0° | 59.9° |
OAT | CAZ | CAL | H9 | 1.8° | 0.0° |
CAP | CAM | CAQ | NBD | 59.0° | 37.0° |
CAP | CAM | CAQ | H13 | 115.9° | 118.1° |
CAP | CAM | CAQ | H14 | 116.0° | 118.1° |
CAM | CAP | CBC | H10 | 170.8° | 97.3° |
CAM | CAP | H11 | H12 | 124.4° | 123.3° |
CAP | CAM | H13 | H14 | 130.8° | 123.9° |
CAP | CAM | CAQ | H15 | 178.2° | 155.9° |
CAP | CAM | CAQ | H16 | 60.2° | 81.9° |
OAD | CAV | N | CA | 3.5° | 0.0° |
OAD | CAV | N | NAS | 176.5° | 180.0° |
OAD | CAV | NAS | CAO | 3.6° | 0.1° |
OAD | CAV | N | H19 | 176.5° | 180.0° |
OAD | CAV | NAS | H20 | 176.4° | 180.0° |
OAT | CAA | H6 | H7 | 120.0° | 119.9° |
OAT | CAA | H6 | H8 | 120.0° | 120.0° |
OAT | CAA | H7 | H8 | 120.0° | 120.0° |
N | CA | C | H17 | 120.0° | 120.0° |
N | CA | C | H18 | 120.0° | 120.0° |
CA | N | CAV | H19 | 180.0° | 180.0° |
CA | N | CAV | NAS | 180.0° | 180.0° |
N | CA | C | NBD | 166.3° | 180.0° |
N | CA | C | O | 6.5° | 0.0° |
N | CA | H17 | H18 | 120.0° | 120.0° |
C | CA | N | CAV | 98.9° | 180.0° |
CA | C | NBD | O | 172.8° | 180.0° |
CA | C | NBD | CAQ | 172.2° | 0.0° |
C | CA | H17 | H18 | 120.0° | 120.0° |
C | CA | N | H19 | 81.1° | 0.0° |
N | CAV | NAS | CAO | 180.0° | 180.0° |
CAV | N | CA | H17 | 21.1° | 60.0° |
CAV | N | CA | H18 | 141.1° | 60.0° |
N | CAV | NAS | H20 | 0.0° | 0.1° |
CAV | NAS | CAO | H20 | 180.0° | 179.9° |
CAV | NAS | CAO | CAY | 121.0° | 180.0° |
NAS | CAV | N | H19 | 0.1° | 0.0° |
CAV | NAS | CAO | H21 | 119.5° | 60.0° |
CAV | NAS | CAO | H22 | 1.6° | 60.0° |
C | NBD | CAQ | CAM | 151.8° | 155.9° |
C | NBD | CBC | H10 | 42.9° | 59.4° |
C | NBD | CAQ | H15 | 32.7° | 37.0° |
C | NBD | CAQ | H16 | 89.0° | 85.3° |
NBD | C | CA | H17 | 46.3° | 60.1° |
NBD | C | CA | H18 | 73.7° | 60.0° |
NBD | CAQ | CAM | H15 | 119.2° | 118.8° |
NBD | CAQ | CAM | H16 | 119.2° | 118.9° |
CAQ | NBD | C | O | 0.6° | 180.0° |
CAQ | NBD | CBC | H10 | 130.5° | 120.5° |
NBD | CAQ | CAM | H13 | 174.9° | 81.1° |
NBD | CAQ | CAM | H14 | 56.9° | 155.1° |
NBD | CAQ | H15 | H16 | 122.4° | 122.3° |
NAS | CAO | CAY | H21 | 119.4° | 120.0° |
NAS | CAO | CAY | H22 | 119.4° | 120.0° |
NAS | CAO | CAY | CAH | 134.9° | 90.0° |
NAS | CAO | CAY | CAI | 44.6° | 90.3° |
NAS | CAO | H21 | H22 | 121.6° | 120.0° |
CAO | CAY | CAH | CAI | 179.5° | 179.7° |
CAO | CAY | CAH | CAF | 179.6° | 180.0° |
CAO | CAY | CAI | CAG | 179.9° | 179.7° |
CAY | CAO | NAS | H20 | 59.0° | 0.1° |
CAY | CAO | H21 | H22 | 121.7° | 120.0° |
CAO | CAY | CAH | H23 | 0.3° | 0.1° |
CAO | CAY | CAI | H28 | 0.1° | 0.0° |
CAQ | CAM | CAP | H11 | 57.5° | 153.9° |
CAQ | CAM | CAP | H12 | 179.4° | 82.8° |
CAQ | CAM | H13 | H14 | 130.8° | 123.9° |
CAM | CAQ | H15 | H16 | 122.4° | 122.3° |
O | C | CA | H17 | 126.5° | 120.0° |
O | C | CA | H18 | 113.5° | 120.0° |
CAY | CAH | CAF | H23 | 180.0° | 179.9° |
CAH | CAY | CAI | CAG | 0.4° | 0.6° |
CAY | CAH | CAF | CAX | 0.3° | 0.1° |
CAH | CAY | CAO | H21 | 15.5° | 30.0° |
CAH | CAY | CAO | H22 | 105.7° | 150.0° |
CAY | CAH | CAF | H24 | 179.7° | 180.0° |
CAH | CAY | CAI | H28 | 179.6° | 179.7° |
CAI | CAY | CAH | CAF | 0.1° | 0.3° |
CAY | CAI | CAG | H28 | 180.0° | 179.7° |
CAY | CAI | CAG | CAX | 0.2° | 0.6° |
CAI | CAY | CAO | H21 | 164.0° | 149.7° |
CAI | CAY | CAO | H22 | 74.9° | 29.7° |
CAI | CAY | CAH | H23 | 179.8° | 179.7° |
CAY | CAI | CAG | H27 | 179.8° | 179.7° |
CAH | CAF | CAX | H24 | 180.0° | 180.0° |
CAH | CAF | CAX | CAG | 0.5° | 0.1° |
CAH | CAF | CAX | NAC | 179.8° | 180.0° |
CAI | CAG | CAX | CAF | 0.2° | 0.4° |
CAI | CAG | CAX | H27 | 180.0° | 179.6° |
CAI | CAG | CAX | NAC | 179.9° | 179.7° |
CAF | CAX | CAG | NAC | 179.7° | 180.0° |
CAX | CAF | CAH | H23 | 179.7° | 180.0° |
CAF | CAX | NAC | H25 | 180.0° | 0.0° |
CAF | CAX | NAC | H26 | 60.0° | 179.9° |
CAF | CAX | CAG | H27 | 179.8° | 180.0° |
CAG | CAX | CAF | H24 | 179.5° | 180.0° |
CAG | CAX | NAC | H25 | 0.3° | 180.0° |
CAG | CAX | NAC | H26 | 119.7° | 0.0° |
CAX | CAG | CAI | H28 | 179.8° | 179.7° |
NAC | CAX | CAF | H24 | 0.2° | 0.0° |
CAX | NAC | H25 | H26 | 120.0° | 179.9° |
NAC | CAX | CAG | H27 | 0.1° | 0.0° |
H1 | CAB | H2 | H3 | 120.0° | 120.0° |
H4 | CAK | CAJ | H5 | 0.6° | 0.0° |
H6 | CAA | H7 | H8 | 120.0° | 120.0° |
H10 | CBC | CAP | H11 | 52.3° | 21.0° |
H10 | CBC | CAP | H12 | 70.8° | 144.3° |
H11 | CAP | CAM | H13 | 58.4° | 35.8° |
H11 | CAP | CAM | H14 | 173.5° | 88.1° |
H12 | CAP | CAM | H13 | 64.7° | 159.1° |
H12 | CAP | CAM | H14 | 63.4° | 35.2° |
H13 | CAM | CAQ | H15 | 65.9° | 37.8° |
H13 | CAM | CAQ | H16 | 55.7° | 160.0° |
H14 | CAM | CAQ | H15 | 62.2° | 86.1° |
H14 | CAM | CAQ | H16 | 176.1° | 36.2° |
H17 | CA | N | H19 | 159.0° | 120.0° |
H18 | CA | N | H19 | 38.9° | 120.0° |
H20 | NAS | CAO | H21 | 60.5° | 120.1° |
H20 | NAS | CAO | H22 | 178.4° | 119.9° |
H23 | CAH | CAF | H24 | 0.3° | 0.1° |
H27 | CAG | CAI | H28 | 0.2° | 0.1° |