OBH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAN | CAJ | doub | 1.38Å | 1.37Å | Aromatic |
CAN | CAZ | sing | 1.40Å | 1.38Å | Aromatic |
CAJ | CAW | sing | 1.39Å | 1.36Å | Aromatic |
CAW | OAC | sing | 1.36Å | 1.30Å | |
CAW | CAK | doub | 1.39Å | 1.38Å | Aromatic |
CAK | CAO | sing | 1.38Å | 1.36Å | Aromatic |
CAO | CAZ | doub | 1.40Å | 1.37Å | Aromatic |
CAZ | CAU | sing | 1.47Å | 1.40Å | |
CAU | CAV | doub | 1.36Å | 1.40Å | |
CAU | CBB | sing | 1.53Å | 1.54Å | |
CAV | CBA | sing | 1.47Å | 1.36Å | |
CAV | CBC | sing | 1.53Å | 1.49Å | |
CBA | CAP | doub | 1.40Å | 1.37Å | Aromatic |
CBA | CAQ | sing | 1.40Å | 1.35Å | Aromatic |
CAP | CAL | sing | 1.38Å | 1.36Å | Aromatic |
CAL | CAX | doub | 1.39Å | 1.36Å | Aromatic |
CAX | OAD | sing | 1.36Å | 1.32Å | |
CAX | CAM | sing | 1.39Å | 1.36Å | Aromatic |
CAM | CAQ | doub | 1.38Å | 1.35Å | Aromatic |
CBC | OAS | sing | 1.47Å | 1.31Å | |
CBC | CBD | sing | 1.56Å | 1.52Å | |
OAS | CBB | sing | 1.47Å | 1.33Å | |
CBB | CAR | sing | 1.56Å | 1.49Å | |
CAR | CBD | sing | 1.55Å | 1.53Å | |
CBD | SBE | sing | 1.81Å | 1.79Å | |
SBE | OAA | doub | 1.42Å | 1.38Å | |
SBE | OAB | doub | 1.42Å | 1.37Å | |
SBE | OAT | sing | 1.52Å | 1.31Å | |
OAT | CAY | sing | 1.43Å | 1.36Å | |
CAY | CAH | sing | 1.50Å | 1.37Å | |
CAY | CAI | sing | 1.50Å | 1.37Å | |
CAH | CAF | doub | 1.30Å | 1.37Å | |
CAF | CAE | sing | 1.50Å | 1.38Å | |
CAE | CAG | sing | 1.50Å | 1.39Å | |
CAG | CAI | doub | 1.30Å | 1.38Å | |
CAN | H1 | sing | 1.08Å | 1.08Å | |
CAJ | H2 | sing | 1.08Å | 1.08Å | |
OAC | H3 | sing | 0.97Å | 0.95Å | |
CAK | H4 | sing | 1.08Å | 1.08Å | |
CAO | H5 | sing | 1.08Å | 1.08Å | |
CAP | H6 | sing | 1.08Å | 1.08Å | |
CAL | H7 | sing | 1.08Å | 1.08Å | |
OAD | H8 | sing | 0.97Å | 0.95Å | |
CAM | H9 | sing | 1.08Å | 1.08Å | |
CAQ | H10 | sing | 1.08Å | 1.08Å | |
CBC | H11 | sing | 1.09Å | 1.10Å | |
CBB | H12 | sing | 1.09Å | 1.10Å | |
CAR | H13 | sing | 1.09Å | 1.10Å | |
CAR | H14 | sing | 1.09Å | 1.10Å | |
CBD | H15 | sing | 1.09Å | 1.10Å | |
CAH | H18 | sing | 1.08Å | 1.08Å | |
CAF | H19 | sing | 1.08Å | 1.08Å | |
CAE | H20 | sing | 1.09Å | 1.10Å | |
CAE | H21 | sing | 1.09Å | 1.10Å | |
CAG | H22 | sing | 1.08Å | 1.08Å | |
CAI | H23 | sing | 1.08Å | 1.08Å | |
CAY | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAJ | CAN | CAZ | 124.1° | 119.8° |
CAN | CAJ | CAW | 117.6° | 120.2° |
CAJ | CAN | H1 | 118.0° | 120.1° |
CAN | CAJ | H2 | 121.2° | 119.9° |
CAN | CAZ | CAO | 116.3° | 119.8° |
CAN | CAZ | CAU | 120.2° | 120.1° |
CAZ | CAN | H1 | 117.9° | 120.1° |
CAJ | CAW | OAC | 120.8° | 119.9° |
CAJ | CAW | CAK | 119.7° | 120.2° |
CAW | CAJ | H2 | 121.2° | 119.9° |
OAC | CAW | CAK | 119.5° | 119.9° |
CAW | OAC | H3 | 109.5° | 114.0° |
CAW | CAK | CAO | 121.2° | 120.1° |
CAW | CAK | H4 | 119.4° | 119.9° |
CAK | CAO | CAZ | 121.0° | 119.9° |
CAO | CAK | H4 | 119.4° | 119.9° |
CAK | CAO | H5 | 119.5° | 120.1° |
CAO | CAZ | CAU | 123.4° | 120.1° |
CAZ | CAO | H5 | 119.5° | 120.0° |
CAZ | CAU | CAV | 135.1° | 127.0° |
CAZ | CAU | CBB | 127.5° | 127.0° |
CAV | CAU | CBB | 97.4° | 106.0° |
CAU | CAV | CBA | 134.9° | 127.0° |
CAU | CAV | CBC | 107.9° | 106.0° |
CAU | CBB | OAS | 103.0° | 100.6° |
CAU | CBB | CAR | 114.0° | 105.1° |
CAU | CBB | H12 | 112.6° | 115.7° |
CBA | CAV | CBC | 116.5° | 127.0° |
CAV | CBA | CAP | 119.8° | 120.1° |
CAV | CBA | CAQ | 118.7° | 120.1° |
CAV | CBC | OAS | 99.4° | 100.7° |
CAV | CBC | CBD | 103.0° | 105.1° |
CAV | CBC | H11 | 115.1° | 115.6° |
CAP | CBA | CAQ | 121.3° | 119.8° |
CBA | CAP | CAL | 119.4° | 119.9° |
CBA | CAP | H6 | 120.3° | 120.0° |
CBA | CAQ | CAM | 119.1° | 119.9° |
CBA | CAQ | H10 | 120.5° | 120.0° |
CAP | CAL | CAX | 119.2° | 120.1° |
CAL | CAP | H6 | 120.3° | 120.1° |
CAP | CAL | H7 | 120.4° | 119.9° |
CAL | CAX | OAD | 121.5° | 119.9° |
CAL | CAX | CAM | 120.6° | 120.2° |
CAX | CAL | H7 | 120.4° | 120.0° |
OAD | CAX | CAM | 117.9° | 119.9° |
CAX | OAD | H8 | 109.5° | 114.0° |
CAX | CAM | CAQ | 120.3° | 120.1° |
CAX | CAM | H9 | 119.8° | 120.0° |
CAQ | CAM | H9 | 119.8° | 119.9° |
CAM | CAQ | H10 | 120.5° | 120.1° |
OAS | CBC | CBD | 103.8° | 101.1° |
CBC | OAS | CBB | 102.6° | 96.8° |
OAS | CBC | H11 | 118.8° | 115.9° |
CBC | CBD | CAR | 97.7° | 102.1° |
CBC | CBD | SBE | 116.2° | 110.9° |
CBD | CBC | H11 | 114.5° | 116.2° |
CBC | CBD | H15 | 110.5° | 110.9° |
OAS | CBB | CAR | 96.1° | 101.2° |
OAS | CBB | H12 | 116.4° | 115.9° |
CBB | CAR | CBD | 101.1° | 102.0° |
CAR | CBB | H12 | 113.4° | 116.2° |
CBB | CAR | H13 | 111.5° | 110.9° |
CBB | CAR | H14 | 111.5° | 110.9° |
CAR | CBD | SBE | 114.4° | 111.1° |
CBD | CAR | H13 | 111.5° | 111.0° |
CBD | CAR | H14 | 111.5° | 110.8° |
CAR | CBD | H15 | 110.5° | 110.7° |
CBD | SBE | OAA | 107.6° | 110.5° |
CBD | SBE | OAB | 110.9° | 110.5° |
CBD | SBE | OAT | 111.1° | 104.4° |
SBE | CBD | H15 | 107.3° | 110.9° |
OAA | SBE | OAB | 108.2° | 121.1° |
OAA | SBE | OAT | 103.8° | 104.3° |
OAB | SBE | OAT | 114.7° | 104.3° |
SBE | OAT | CAY | 127.1° | 114.0° |
OAT | CAY | CAH | 117.7° | 109.1° |
OAT | CAY | CAI | 124.9° | 109.1° |
OAT | CAY | H24 | 90.8° | 109.1° |
CAH | CAY | CAI | 117.3° | 111.2° |
CAY | CAH | CAF | 122.6° | 122.8° |
CAY | CAH | H18 | 118.7° | 118.6° |
CAH | CAY | H24 | 90.8° | 109.1° |
CAY | CAI | CAG | 121.3° | 122.8° |
CAY | CAI | H23 | 119.4° | 118.6° |
CAI | CAY | H24 | 90.8° | 109.1° |
CAH | CAF | CAE | 119.9° | 122.8° |
CAF | CAH | H18 | 118.7° | 118.6° |
CAH | CAF | H19 | 120.0° | 118.6° |
CAF | CAE | CAG | 118.6° | 111.2° |
CAE | CAF | H19 | 120.1° | 118.6° |
CAF | CAE | H20 | 107.2° | 109.2° |
CAF | CAE | H21 | 107.1° | 109.1° |
CAE | CAG | CAI | 120.3° | 122.8° |
CAG | CAE | H20 | 107.2° | 109.1° |
CAG | CAE | H21 | 107.2° | 109.2° |
CAE | CAG | H22 | 119.8° | 118.6° |
CAI | CAG | H22 | 119.8° | 118.6° |
CAG | CAI | H23 | 119.4° | 118.5° |
H13 | CAR | H14 | 109.5° | 110.8° |
H20 | CAE | H21 | 109.4° | 109.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAJ | CAN | CAZ | H1 | 180.0° | 179.8° |
CAN | CAJ | CAW | H2 | 180.0° | 180.0° |
CAN | CAJ | CAW | OAC | 179.7° | 179.9° |
CAN | CAJ | CAW | CAK | 1.3° | 0.0° |
CAJ | CAN | CAZ | CAO | 1.3° | 0.0° |
CAJ | CAN | CAZ | CAU | 179.4° | 180.0° |
CAZ | CAN | CAJ | CAW | 0.4° | 0.0° |
CAN | CAZ | CAO | CAK | 0.6° | 0.0° |
CAN | CAZ | CAO | CAU | 178.1° | 180.0° |
CAN | CAZ | CAU | CAV | 144.0° | 65.0° |
CAN | CAZ | CAU | CBB | 33.4° | 115.3° |
CAZ | CAN | CAJ | H2 | 179.6° | 180.0° |
CAN | CAZ | CAO | H5 | 179.4° | 180.0° |
CAJ | CAW | OAC | CAK | 178.4° | 180.0° |
CAJ | CAW | CAK | CAO | 2.0° | 0.0° |
CAW | CAJ | CAN | H1 | 179.6° | 179.7° |
CAJ | CAW | OAC | H3 | 180.0° | 90.0° |
CAJ | CAW | CAK | H4 | 178.1° | 180.0° |
OAC | CAW | CAK | CAO | 179.6° | 179.9° |
OAC | CAW | CAJ | H2 | 0.3° | 0.0° |
OAC | CAW | CAK | H4 | 0.4° | 0.1° |
CAW | CAK | CAO | H4 | 180.0° | 180.0° |
CAW | CAK | CAO | CAZ | 1.0° | 0.0° |
CAK | CAW | CAJ | H2 | 178.7° | 180.0° |
CAK | CAW | OAC | H3 | 1.6° | 90.0° |
CAW | CAK | CAO | H5 | 179.0° | 180.0° |
CAK | CAO | CAZ | H5 | 180.0° | 180.0° |
CAK | CAO | CAZ | CAU | 178.6° | 180.0° |
CAO | CAZ | CAU | CAV | 38.0° | 115.0° |
CAO | CAZ | CAU | CBB | 144.6° | 64.7° |
CAO | CAZ | CAN | H1 | 178.7° | 179.8° |
CAZ | CAO | CAK | H4 | 179.0° | 180.0° |
CAZ | CAU | CAV | CBB | 177.9° | 179.7° |
CAZ | CAU | CAV | CBA | 6.1° | 0.0° |
CAZ | CAU | CAV | CBC | 176.4° | 180.0° |
CAZ | CAU | CBB | OAS | 152.5° | 147.8° |
CAZ | CAU | CBB | CAR | 104.7° | 107.5° |
CAU | CAZ | CAN | H1 | 0.6° | 0.3° |
CAU | CAZ | CAO | H5 | 1.4° | 0.0° |
CAZ | CAU | CBB | H12 | 26.3° | 22.1° |
CAU | CAV | CBA | CBC | 169.7° | 179.9° |
CAU | CAV | CBA | CAP | 141.2° | 64.9° |
CAU | CAV | CBA | CAQ | 43.4° | 115.3° |
CAU | CAV | CBC | OAS | 32.2° | 32.2° |
CAU | CAV | CBC | CBD | 74.4° | 72.5° |
CAV | CAU | CBB | OAS | 29.4° | 32.5° |
CAV | CAU | CBB | CAR | 73.4° | 72.3° |
CAU | CAV | CBC | H11 | 160.3° | 157.9° |
CAV | CAU | CBB | H12 | 155.6° | 158.1° |
CBB | CAU | CAV | CBA | 171.7° | 179.7° |
CBB | CAU | CAV | CBC | 1.4° | 0.2° |
CAU | CBB | OAS | CBC | 53.4° | 50.8° |
CAU | CBB | OAS | CAR | 116.3° | 107.9° |
CAU | CBB | OAS | H12 | 123.7° | 125.5° |
CAU | CBB | CAR | H12 | 130.7° | 129.3° |
CAU | CBB | CAR | CBD | 61.1° | 69.7° |
CAU | CBB | CAR | H13 | 57.5° | 48.6° |
CAU | CBB | CAR | H14 | 179.7° | 172.2° |
CAV | CBA | CAP | CAQ | 175.3° | 179.8° |
CAV | CBA | CAP | CAL | 177.5° | 180.0° |
CAV | CBA | CAQ | CAM | 176.8° | 179.7° |
CBA | CAV | CBC | OAS | 155.5° | 147.9° |
CBA | CAV | CBC | CBD | 97.9° | 107.4° |
CAV | CBA | CAP | H6 | 2.5° | 0.0° |
CAV | CBA | CAQ | H10 | 3.2° | 0.0° |
CBA | CAV | CBC | H11 | 27.4° | 22.2° |
CBC | CAV | CBA | CAP | 49.2° | 115.0° |
CBC | CAV | CBA | CAQ | 126.3° | 64.8° |
CAV | CBC | OAS | CBD | 106.0° | 107.9° |
CAV | CBC | OAS | H11 | 125.5° | 125.5° |
CAV | CBC | CBD | H11 | 125.7° | 129.2° |
CAV | CBC | OAS | CBB | 52.2° | 50.7° |
CAV | CBC | CBD | CAR | 83.5° | 69.4° |
CAV | CBC | CBD | SBE | 154.4° | 172.2° |
CAV | CBC | CBD | H15 | 31.8° | 48.5° |
CBA | CAP | CAL | H6 | 180.0° | 180.0° |
CBA | CAP | CAL | CAX | 1.7° | 0.0° |
CAP | CBA | CAQ | CAM | 1.4° | 0.5° |
CBA | CAP | CAL | H7 | 178.3° | 180.0° |
CAP | CBA | CAQ | H10 | 178.6° | 179.8° |
CAQ | CBA | CAP | CAL | 2.2° | 0.2° |
CBA | CAQ | CAM | CAX | 0.2° | 0.5° |
CBA | CAQ | CAM | H10 | 180.0° | 179.7° |
CAQ | CBA | CAP | H6 | 177.8° | 179.8° |
CBA | CAQ | CAM | H9 | 179.8° | 179.7° |
CAP | CAL | CAX | H7 | 180.0° | 180.0° |
CAP | CAL | CAX | OAD | 180.0° | 180.0° |
CAP | CAL | CAX | CAM | 0.5° | 0.0° |
CAL | CAX | OAD | CAM | 179.4° | 180.0° |
CAL | CAX | CAM | CAQ | 0.2° | 0.3° |
CAX | CAL | CAP | H6 | 178.3° | 180.0° |
CAL | CAX | OAD | H8 | 180.0° | 90.0° |
CAL | CAX | CAM | H9 | 179.7° | 180.0° |
OAD | CAX | CAM | CAQ | 179.2° | 179.8° |
OAD | CAX | CAL | H7 | 0.0° | 0.1° |
OAD | CAX | CAM | H9 | 0.8° | 0.0° |
CAX | CAM | CAQ | H9 | 180.0° | 179.7° |
CAM | CAX | CAL | H7 | 179.4° | 180.0° |
CAM | CAX | OAD | H8 | 0.6° | 90.0° |
CAX | CAM | CAQ | H10 | 179.8° | 179.8° |
OAS | CBC | CBD | H11 | 131.1° | 126.4° |
CBC | OAS | CBB | CAR | 62.9° | 57.1° |
OAS | CBC | CBD | CAR | 19.8° | 35.0° |
OAS | CBC | CBD | SBE | 102.3° | 83.4° |
CBC | OAS | CBB | H12 | 177.2° | 176.3° |
OAS | CBC | CBD | H15 | 135.1° | 152.9° |
CBD | CBC | OAS | CBB | 53.8° | 57.2° |
CBC | CBD | CAR | CBB | 15.9° | 0.2° |
CBC | CBD | CAR | SBE | 123.5° | 118.3° |
CBC | CBD | CAR | H15 | 115.3° | 118.1° |
CBC | CBD | SBE | H15 | 124.3° | 123.7° |
CBC | CBD | SBE | OAA | 171.5° | 67.9° |
CBC | CBD | SBE | OAB | 70.3° | 68.8° |
CBC | CBD | SBE | OAT | 58.5° | 179.6° |
CBC | CBD | CAR | H13 | 134.5° | 118.0° |
CBC | CBD | CAR | H14 | 102.8° | 118.4° |
OAS | CBB | CAR | H12 | 122.2° | 126.4° |
OAS | CBB | CAR | CBD | 46.0° | 34.5° |
CBB | OAS | CBC | H11 | 177.7° | 176.2° |
OAS | CBB | CAR | H13 | 164.6° | 152.9° |
OAS | CBB | CAR | H14 | 72.7° | 83.5° |
CBB | CAR | CBD | H13 | 118.6° | 118.2° |
CBB | CAR | CBD | H14 | 118.6° | 118.2° |
CBB | CAR | CBD | SBE | 139.3° | 118.1° |
CBB | CAR | H13 | H14 | 123.9° | 123.7° |
CBB | CAR | CBD | H15 | 99.4° | 118.3° |
CAR | CBD | SBE | H15 | 122.9° | 123.5° |
CAR | CBD | SBE | OAA | 75.7° | 44.9° |
CAR | CBD | SBE | OAB | 42.5° | 178.4° |
CAR | CBD | SBE | OAT | 171.3° | 66.8° |
CAR | CBD | CBC | H11 | 150.9° | 161.4° |
CBD | CAR | CBB | H12 | 168.2° | 160.9° |
CBD | CAR | H13 | H14 | 123.9° | 123.6° |
CBD | SBE | OAA | OAB | 119.9° | 131.5° |
CBD | SBE | OAA | OAT | 117.8° | 111.7° |
CBD | SBE | OAB | OAT | 126.9° | 111.7° |
CBD | SBE | OAT | CAY | 135.4° | 74.5° |
SBE | CBD | CBC | H11 | 28.7° | 43.0° |
SBE | CBD | CAR | H13 | 102.0° | 123.7° |
SBE | CBD | CAR | H14 | 20.7° | 0.1° |
OAA | SBE | OAB | OAT | 115.3° | 116.8° |
OAA | SBE | OAT | CAY | 109.3° | 169.4° |
OAA | SBE | CBD | H15 | 47.2° | 168.4° |
OAB | SBE | OAT | CAY | 8.6° | 41.5° |
OAB | SBE | CBD | H15 | 165.4° | 54.8° |
SBE | OAT | CAY | CAH | 133.9° | 143.0° |
SBE | OAT | CAY | CAI | 49.0° | 95.3° |
OAT | SBE | CBD | H15 | 65.7° | 56.8° |
SBE | OAT | CAY | H24 | 42.6° | 23.8° |
OAT | CAY | CAH | CAI | 177.4° | 120.4° |
OAT | CAY | CAH | H24 | 91.3° | 119.2° |
OAT | CAY | CAI | H24 | 91.5° | 119.2° |
OAT | CAY | CAH | CAF | 178.5° | 100.8° |
OAT | CAY | CAI | CAG | 179.7° | 101.0° |
OAT | CAY | CAH | H18 | 1.5° | 79.1° |
OAT | CAY | CAI | H23 | 0.3° | 79.2° |
CAH | CAY | CAI | H24 | 91.3° | 120.4° |
CAY | CAH | CAF | H18 | 180.0° | 179.9° |
CAY | CAH | CAF | CAE | 0.3° | 0.1° |
CAH | CAY | CAI | CAG | 2.5° | 19.5° |
CAY | CAH | CAF | H19 | 179.7° | 180.0° |
CAH | CAY | CAI | H23 | 177.5° | 160.4° |
CAI | CAY | CAH | CAF | 1.1° | 19.6° |
CAY | CAI | CAG | CAE | 2.5° | 0.2° |
CAY | CAI | CAG | H23 | 180.0° | 179.9° |
CAI | CAY | CAH | H18 | 178.9° | 160.5° |
CAY | CAI | CAG | H22 | 177.6° | 180.0° |
CAH | CAF | CAE | H19 | 180.0° | 179.8° |
CAH | CAF | CAE | CAG | 0.4° | 19.5° |
CAH | CAF | CAE | H20 | 120.9° | 139.9° |
CAH | CAF | CAE | H21 | 121.7° | 101.0° |
CAF | CAH | CAY | H24 | 90.2° | 140.0° |
CAF | CAE | CAG | H20 | 121.3° | 120.5° |
CAF | CAE | CAG | H21 | 121.3° | 120.4° |
CAF | CAE | CAG | CAI | 0.9° | 19.6° |
CAE | CAF | CAH | H18 | 179.7° | 180.0° |
CAF | CAE | H20 | H21 | 115.9° | 119.1° |
CAF | CAE | CAG | H22 | 179.1° | 160.5° |
CAE | CAG | CAI | H22 | 180.0° | 179.9° |
CAG | CAE | CAF | H19 | 179.5° | 160.4° |
CAG | CAE | H20 | H21 | 115.9° | 119.2° |
CAE | CAG | CAI | H23 | 177.5° | 180.0° |
CAI | CAG | CAE | H20 | 122.2° | 140.1° |
CAI | CAG | CAE | H21 | 120.4° | 100.8° |
CAG | CAI | CAY | H24 | 88.8° | 139.9° |
H1 | CAN | CAJ | H2 | 0.4° | 0.2° |
H4 | CAK | CAO | H5 | 1.0° | 0.0° |
H6 | CAP | CAL | H7 | 1.8° | 0.0° |
H9 | CAM | CAQ | H10 | 0.2° | 0.0° |
H11 | CBC | CBD | H15 | 93.9° | 80.7° |
H12 | CBB | CAR | H13 | 73.1° | 80.7° |
H12 | CBB | CAR | H14 | 49.6° | 42.9° |
H13 | CAR | CBD | H15 | 19.2° | 0.1° |
H14 | CAR | CBD | H15 | 141.9° | 123.5° |
H18 | CAH | CAF | H19 | 0.4° | 0.1° |
H18 | CAH | CAY | H24 | 89.8° | 40.1° |
H19 | CAF | CAE | H20 | 59.1° | 39.9° |
H19 | CAF | CAE | H21 | 58.2° | 79.2° |
H20 | CAE | CAG | H22 | 57.8° | 40.0° |
H21 | CAE | CAG | H22 | 59.6° | 79.1° |
H22 | CAG | CAI | H23 | 2.4° | 0.1° |
H23 | CAI | CAY | H24 | 91.2° | 40.0° |