671
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
CAD | CAL | sing | 1.36Å | 1.39Å | Aromatic |
CAE | CAN | sing | 1.36Å | 1.40Å | Aromatic |
CAL | CBA | doub | 1.41Å | 1.40Å | Aromatic |
CAN | CBB | doub | 1.40Å | 1.40Å | Aromatic |
CBA | CBB | sing | 1.42Å | 1.39Å | Aromatic |
CBA | CAM | sing | 1.41Å | 1.39Å | Aromatic |
CBB | CAZ | sing | 1.41Å | 1.41Å | Aromatic |
CAM | CAF | doub | 1.36Å | 1.39Å | Aromatic |
CAZ | CBC | sing | 1.51Å | 1.43Å | |
CAZ | CAG | doub | 1.36Å | 1.40Å | Aromatic |
CBC | CAQ | sing | 1.54Å | 1.62Å | |
CBC | NBD | sing | 1.47Å | 1.50Å | |
CAQ | CAO | sing | 1.55Å | 1.47Å | |
OAB | CAV | doub | 1.22Å | 1.23Å | |
CAF | CAG | sing | 1.39Å | 1.39Å | Aromatic |
CA | N | sing | 1.46Å | 1.47Å | |
CA | C | sing | 1.51Å | 1.53Å | |
CAV | N | sing | 1.35Å | 1.35Å | |
CAV | NAU | sing | 1.35Å | 1.35Å | |
NBD | C | sing | 1.35Å | 1.35Å | |
NBD | CAS | sing | 1.47Å | 1.46Å | |
CAR | NAU | sing | 1.47Å | 1.46Å | |
CAR | CAY | sing | 1.51Å | 1.41Å | |
CAO | CAS | sing | 1.55Å | 1.55Å | |
C | O | doub | 1.21Å | 1.23Å | |
CAY | CAK | doub | 1.38Å | 1.39Å | Aromatic |
CAY | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CAK | CAI | sing | 1.38Å | 1.39Å | Aromatic |
CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
CAI | CAX | doub | 1.39Å | 1.39Å | Aromatic |
CAH | CAX | sing | 1.39Å | 1.39Å | Aromatic |
CAX | NAA | sing | 1.40Å | 1.33Å | |
CAJ | H1 | sing | 1.08Å | 1.08Å | |
CAH | H2 | sing | 1.08Å | 1.08Å | |
NAA | H3 | sing | 0.97Å | 1.00Å | |
NAA | H4 | sing | 0.97Å | 1.00Å | |
CAI | H5 | sing | 1.08Å | 1.08Å | |
CAK | H6 | sing | 1.08Å | 1.08Å | |
CAR | H7 | sing | 1.09Å | 1.10Å | |
CAR | H8 | sing | 1.09Å | 1.10Å | |
NAU | H9 | sing | 0.97Å | 1.00Å | |
N | H10 | sing | 0.97Å | 1.00Å | |
CA | H11 | sing | 1.09Å | 1.10Å | |
CA | H12 | sing | 1.09Å | 1.10Å | |
CAS | H13 | sing | 1.09Å | 1.10Å | |
CAS | H14 | sing | 1.09Å | 1.10Å | |
CAO | H15 | sing | 1.09Å | 1.10Å | |
CAO | H16 | sing | 1.09Å | 1.10Å | |
CAQ | H17 | sing | 1.09Å | 1.10Å | |
CAQ | H18 | sing | 1.09Å | 1.10Å | |
CBC | H19 | sing | 1.09Å | 1.10Å | |
CAN | H20 | sing | 1.08Å | 1.08Å | |
CAE | H21 | sing | 1.08Å | 1.08Å | |
CAD | H22 | sing | 1.08Å | 1.08Å | |
CAL | H23 | sing | 1.08Å | 1.08Å | |
CAM | H24 | sing | 1.08Å | 1.08Å | |
CAF | H25 | sing | 1.08Å | 1.08Å | |
CAG | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAE | CAD | CAL | 118.6° | 121.0° |
CAD | CAE | CAN | 120.2° | 121.0° |
CAD | CAE | H21 | 119.9° | 119.5° |
CAE | CAD | H22 | 120.7° | 119.5° |
CAD | CAL | CBA | 121.0° | 119.6° |
CAL | CAD | H22 | 120.7° | 119.5° |
CAD | CAL | H23 | 119.5° | 120.2° |
CAE | CAN | CBB | 121.6° | 119.6° |
CAE | CAN | H20 | 119.2° | 120.1° |
CAN | CAE | H21 | 119.9° | 119.5° |
CAL | CBA | CBB | 121.1° | 119.4° |
CAL | CBA | CAM | 118.9° | 121.2° |
CBA | CAL | H23 | 119.5° | 120.2° |
CAN | CBB | CBA | 117.5° | 119.4° |
CAN | CBB | CAZ | 121.2° | 121.2° |
CBB | CAN | H20 | 119.2° | 120.2° |
CBB | CBA | CAM | 120.0° | 119.4° |
CBA | CBB | CAZ | 121.3° | 119.4° |
CBA | CAM | CAF | 120.2° | 119.6° |
CBA | CAM | H24 | 119.9° | 120.2° |
CBB | CAZ | CBC | 116.9° | 120.2° |
CBB | CAZ | CAG | 116.8° | 119.6° |
CAM | CAF | CAG | 119.4° | 121.0° |
CAF | CAM | H24 | 119.9° | 120.2° |
CAM | CAF | H25 | 120.3° | 119.5° |
CBC | CAZ | CAG | 126.3° | 120.2° |
CAZ | CBC | CAQ | 110.8° | 109.9° |
CAZ | CBC | NBD | 106.1° | 109.6° |
CAZ | CBC | H19 | 114.5° | 110.0° |
CAZ | CAG | CAF | 122.3° | 121.0° |
CAZ | CAG | H26 | 118.9° | 119.5° |
CAQ | CBC | NBD | 99.6° | 107.3° |
CBC | CAQ | CAO | 98.2° | 102.9° |
CBC | CAQ | H17 | 112.2° | 110.9° |
CBC | CAQ | H18 | 112.2° | 110.7° |
CAQ | CBC | H19 | 111.5° | 109.9° |
CBC | NBD | C | 130.1° | 125.6° |
CBC | NBD | CAS | 101.4° | 108.7° |
NBD | CBC | H19 | 113.3° | 110.2° |
CAQ | CAO | CAS | 87.1° | 101.6° |
CAQ | CAO | H15 | 114.7° | 111.0° |
CAQ | CAO | H16 | 114.7° | 111.1° |
CAO | CAQ | H17 | 112.2° | 110.7° |
CAO | CAQ | H18 | 112.2° | 110.7° |
OAB | CAV | N | 121.8° | 120.0° |
OAB | CAV | NAU | 122.4° | 120.0° |
CAG | CAF | H25 | 120.3° | 119.5° |
CAF | CAG | H26 | 118.9° | 119.5° |
N | CA | C | 108.6° | 109.5° |
CA | N | CAV | 123.9° | 120.1° |
CA | N | H10 | 118.0° | 120.0° |
N | CA | H11 | 109.7° | 109.4° |
N | CA | H12 | 109.7° | 109.5° |
CA | C | NBD | 115.6° | 120.0° |
CA | C | O | 119.9° | 120.0° |
C | CA | H11 | 109.7° | 109.5° |
C | CA | H12 | 109.7° | 109.5° |
N | CAV | NAU | 115.8° | 120.0° |
CAV | N | H10 | 118.0° | 120.0° |
CAV | NAU | CAR | 125.4° | 120.1° |
CAV | NAU | H9 | 117.3° | 120.0° |
C | NBD | CAS | 128.2° | 125.6° |
NBD | C | O | 124.4° | 120.0° |
NBD | CAS | CAO | 107.7° | 104.8° |
NBD | CAS | H13 | 109.9° | 110.3° |
NBD | CAS | H14 | 109.9° | 110.4° |
NAU | CAR | CAY | 107.9° | 109.5° |
NAU | CAR | H7 | 109.8° | 109.4° |
NAU | CAR | H8 | 109.9° | 109.4° |
CAR | NAU | H9 | 117.3° | 119.9° |
CAR | CAY | CAK | 121.7° | 119.9° |
CAR | CAY | CAJ | 118.9° | 119.9° |
CAY | CAR | H7 | 109.9° | 109.5° |
CAY | CAR | H8 | 109.9° | 109.5° |
CAO | CAS | H13 | 109.9° | 110.4° |
CAO | CAS | H14 | 109.9° | 110.5° |
CAS | CAO | H15 | 114.7° | 111.0° |
CAS | CAO | H16 | 114.7° | 111.0° |
CAK | CAY | CAJ | 119.4° | 120.1° |
CAY | CAK | CAI | 120.2° | 120.1° |
CAY | CAK | H6 | 119.9° | 120.0° |
CAY | CAJ | CAH | 120.5° | 120.1° |
CAY | CAJ | H1 | 119.8° | 119.9° |
CAK | CAI | CAX | 120.1° | 119.9° |
CAK | CAI | H5 | 120.0° | 120.1° |
CAI | CAK | H6 | 119.9° | 119.9° |
CAJ | CAH | CAX | 120.2° | 119.9° |
CAH | CAJ | H1 | 119.8° | 120.0° |
CAJ | CAH | H2 | 119.9° | 120.1° |
CAI | CAX | CAH | 119.7° | 119.8° |
CAI | CAX | NAA | 120.7° | 120.1° |
CAX | CAI | H5 | 120.0° | 120.0° |
CAH | CAX | NAA | 119.6° | 120.1° |
CAX | CAH | H2 | 119.9° | 120.0° |
CAX | NAA | H3 | 109.5° | 120.0° |
CAX | NAA | H4 | 109.4° | 120.0° |
H3 | NAA | H4 | 109.5° | 120.0° |
H7 | CAR | H8 | 109.5° | 109.4° |
H11 | CA | H12 | 109.4° | 109.4° |
H13 | CAS | H14 | 109.5° | 110.4° |
H15 | CAO | H16 | 109.5° | 110.9° |
H17 | CAQ | H18 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAE | CAD | CAL | H22 | 180.0° | 180.0° |
CAD | CAE | CAN | H21 | 180.0° | 180.0° |
CAE | CAD | CAL | CBA | 0.4° | 0.0° |
CAD | CAE | CAN | CBB | 0.1° | 0.0° |
CAD | CAE | CAN | H20 | 179.9° | 180.0° |
CAE | CAD | CAL | H23 | 179.6° | 180.0° |
CAL | CAD | CAE | CAN | 0.4° | 0.0° |
CAD | CAL | CBA | H23 | 180.0° | 180.0° |
CAD | CAL | CBA | CBB | 0.2° | 0.0° |
CAD | CAL | CBA | CAM | 180.0° | 180.0° |
CAL | CAD | CAE | H21 | 179.6° | 180.0° |
CAE | CAN | CBB | H20 | 180.0° | 180.0° |
CAE | CAN | CBB | CBA | 0.2° | 0.1° |
CAE | CAN | CBB | CAZ | 179.8° | 180.0° |
CAN | CAE | CAD | H22 | 179.6° | 180.0° |
CAL | CBA | CBB | CAN | 0.2° | 0.1° |
CAL | CBA | CBB | CAM | 179.8° | 179.9° |
CAL | CBA | CBB | CAZ | 179.8° | 180.0° |
CAL | CBA | CAM | CAF | 179.5° | 180.0° |
CBA | CAL | CAD | H22 | 179.6° | 180.0° |
CAL | CBA | CAM | H24 | 0.6° | 0.0° |
CAN | CBB | CBA | CAZ | 180.0° | 180.0° |
CAN | CBB | CBA | CAM | 179.7° | 180.0° |
CAN | CBB | CAZ | CBC | 0.2° | 0.0° |
CAN | CBB | CAZ | CAG | 177.8° | 179.7° |
CBB | CAN | CAE | H21 | 179.9° | 180.0° |
CBB | CBA | CAM | CAF | 0.4° | 0.1° |
CBA | CBB | CAZ | CBC | 179.7° | 180.0° |
CBA | CBB | CAZ | CAG | 2.2° | 0.3° |
CBA | CBB | CAN | H20 | 179.8° | 179.9° |
CBB | CBA | CAL | H23 | 179.8° | 180.0° |
CBB | CBA | CAM | H24 | 179.6° | 180.0° |
CAM | CBA | CBB | CAZ | 0.4° | 0.1° |
CBA | CAM | CAF | H24 | 180.0° | 180.0° |
CBA | CAM | CAF | CAG | 0.8° | 0.3° |
CAM | CBA | CAL | H23 | 0.0° | 0.1° |
CBA | CAM | CAF | H25 | 179.1° | 180.0° |
CBB | CAZ | CBC | CAG | 177.8° | 179.7° |
CBB | CAZ | CBC | CAQ | 87.2° | 86.7° |
CBB | CAZ | CBC | NBD | 165.7° | 155.6° |
CBB | CAZ | CAG | CAF | 3.5° | 0.5° |
CBB | CAZ | CBC | H19 | 39.9° | 34.3° |
CAZ | CBB | CAN | H20 | 0.2° | 0.0° |
CBB | CAZ | CAG | H26 | 176.5° | 179.7° |
CAM | CAF | CAG | CAZ | 2.9° | 0.5° |
CAM | CAF | CAG | H25 | 180.0° | 179.7° |
CAM | CAF | CAG | H26 | 177.1° | 179.7° |
CAZ | CBC | CAQ | NBD | 111.4° | 119.1° |
CAZ | CBC | CAQ | H19 | 128.7° | 121.1° |
CAZ | CBC | NBD | H19 | 126.5° | 121.2° |
CAZ | CBC | CAQ | CAO | 61.0° | 141.6° |
CBC | CAZ | CAG | CAF | 178.7° | 179.7° |
CAZ | CBC | NBD | C | 82.8° | 61.7° |
CAZ | CBC | NBD | CAS | 103.6° | 118.6° |
CAZ | CBC | CAQ | H17 | 179.1° | 23.2° |
CAZ | CBC | CAQ | H18 | 57.1° | 100.0° |
CBC | CAZ | CAG | H26 | 1.3° | 0.0° |
CAG | CAZ | CBC | CAQ | 95.0° | 93.5° |
CAG | CAZ | CBC | NBD | 12.2° | 24.1° |
CAZ | CAG | CAF | H26 | 180.0° | 179.7° |
CAG | CAZ | CBC | H19 | 137.9° | 145.4° |
CAZ | CAG | CAF | H25 | 177.1° | 179.7° |
CAQ | CBC | NBD | H19 | 118.5° | 119.5° |
CBC | CAQ | CAO | H17 | 118.2° | 118.6° |
CBC | CAQ | CAO | H18 | 118.1° | 118.3° |
CAQ | CBC | NBD | C | 162.1° | 179.0° |
CAQ | CBC | NBD | CAS | 11.4° | 0.7° |
CBC | CAQ | CAO | CAS | 61.2° | 35.7° |
CBC | CAQ | CAO | H15 | 177.2° | 153.7° |
CBC | CAQ | CAO | H16 | 54.8° | 82.4° |
CBC | CAQ | H17 | H18 | 125.3° | 123.3° |
NBD | CBC | CAQ | CAO | 50.5° | 22.5° |
CBC | NBD | C | CA | 0.0° | 179.7° |
CBC | NBD | C | CAS | 172.0° | 179.7° |
CBC | NBD | CAS | CAO | 28.9° | 23.9° |
CBC | NBD | C | O | 174.4° | 0.2° |
CBC | NBD | CAS | H13 | 148.6° | 94.9° |
CBC | NBD | CAS | H14 | 90.8° | 142.9° |
NBD | CBC | CAQ | H17 | 67.7° | 95.9° |
NBD | CBC | CAQ | H18 | 168.5° | 140.9° |
CAQ | CAO | CAS | NBD | 59.2° | 37.0° |
CAQ | CAO | CAS | H15 | 116.0° | 118.1° |
CAQ | CAO | CAS | H16 | 116.0° | 118.2° |
CAQ | CAO | CAS | H13 | 178.9° | 81.8° |
CAQ | CAO | CAS | H14 | 60.5° | 155.9° |
CAQ | CAO | H15 | H16 | 130.6° | 124.0° |
CAO | CAQ | H17 | H18 | 125.2° | 123.1° |
CAO | CAQ | CBC | H19 | 170.3° | 97.2° |
OAB | CAV | N | CA | 3.1° | 0.0° |
OAB | CAV | N | NAU | 176.9° | 180.0° |
OAB | CAV | NAU | CAR | 3.0° | 0.0° |
OAB | CAV | NAU | H9 | 177.0° | 180.0° |
OAB | CAV | N | H10 | 176.9° | 180.0° |
CAG | CAF | CAM | H24 | 179.2° | 179.7° |
N | CA | C | H11 | 119.9° | 120.0° |
N | CA | C | H12 | 119.9° | 120.0° |
CA | N | CAV | H10 | 180.0° | 180.0° |
CA | N | CAV | NAU | 180.0° | 180.0° |
N | CA | C | NBD | 162.6° | 180.0° |
N | CA | C | O | 12.0° | 0.0° |
N | CA | H11 | H12 | 120.4° | 119.9° |
C | CA | N | CAV | 90.7° | 180.0° |
CA | C | NBD | O | 174.3° | 179.9° |
CA | C | NBD | CAS | 171.9° | 0.0° |
C | CA | N | H10 | 89.3° | 0.0° |
C | CA | H11 | H12 | 120.4° | 120.0° |
N | CAV | NAU | CAR | 180.0° | 180.0° |
N | CAV | NAU | H9 | 0.0° | 0.0° |
CAV | N | CA | H11 | 29.2° | 60.0° |
CAV | N | CA | H12 | 149.4° | 59.9° |
CAV | NAU | CAR | H9 | 180.0° | 180.0° |
CAV | NAU | CAR | CAY | 124.0° | 180.0° |
CAV | NAU | CAR | H7 | 116.3° | 59.9° |
CAV | NAU | CAR | H8 | 4.2° | 60.0° |
NAU | CAV | N | H10 | 0.0° | 0.0° |
C | NBD | CAS | CAO | 157.4° | 155.9° |
NBD | C | CA | H11 | 42.7° | 60.0° |
NBD | C | CA | H12 | 77.5° | 60.0° |
C | NBD | CAS | H13 | 37.6° | 85.4° |
C | NBD | CAS | H14 | 82.9° | 36.9° |
C | NBD | CBC | H19 | 43.7° | 59.5° |
NBD | CAS | CAO | H13 | 119.7° | 118.8° |
NBD | CAS | CAO | H14 | 119.7° | 118.9° |
CAS | NBD | C | O | 2.4° | 179.9° |
NBD | CAS | H13 | H14 | 120.8° | 122.2° |
NBD | CAS | CAO | H15 | 175.2° | 155.1° |
NBD | CAS | CAO | H16 | 56.8° | 81.2° |
CAS | NBD | CBC | H19 | 129.9° | 120.3° |
NAU | CAR | CAY | H7 | 119.7° | 120.0° |
NAU | CAR | CAY | H8 | 119.8° | 120.0° |
NAU | CAR | CAY | CAK | 138.5° | 90.0° |
NAU | CAR | CAY | CAJ | 41.3° | 90.5° |
NAU | CAR | H7 | H8 | 120.7° | 119.9° |
CAR | CAY | CAK | CAJ | 179.8° | 179.4° |
CAR | CAY | CAK | CAI | 179.6° | 180.0° |
CAR | CAY | CAJ | CAH | 179.7° | 180.0° |
CAR | CAY | CAJ | H1 | 0.3° | 0.3° |
CAR | CAY | CAK | H6 | 0.4° | 0.3° |
CAY | CAR | H7 | H8 | 120.8° | 120.1° |
CAY | CAR | NAU | H9 | 56.0° | 0.0° |
CAO | CAS | H13 | H14 | 120.8° | 122.4° |
CAS | CAO | H15 | H16 | 130.6° | 123.8° |
CAS | CAO | CAQ | H17 | 56.9° | 82.9° |
CAS | CAO | CAQ | H18 | 179.4° | 154.0° |
O | C | CA | H11 | 131.9° | 120.0° |
O | C | CA | H12 | 107.9° | 120.0° |
CAY | CAK | CAI | H6 | 180.0° | 179.7° |
CAK | CAY | CAJ | CAH | 0.5° | 0.6° |
CAY | CAK | CAI | CAX | 0.4° | 0.3° |
CAK | CAY | CAJ | H1 | 179.5° | 179.7° |
CAY | CAK | CAI | H5 | 179.6° | 179.7° |
CAK | CAY | CAR | H7 | 18.8° | 150.0° |
CAK | CAY | CAR | H8 | 101.7° | 30.0° |
CAJ | CAY | CAK | CAI | 0.6° | 0.6° |
CAY | CAJ | CAH | H1 | 180.0° | 179.7° |
CAY | CAJ | CAH | CAX | 0.2° | 0.3° |
CAY | CAJ | CAH | H2 | 179.8° | 179.8° |
CAJ | CAY | CAK | H6 | 179.4° | 179.7° |
CAJ | CAY | CAR | H7 | 161.0° | 29.4° |
CAJ | CAY | CAR | H8 | 78.5° | 149.5° |
CAK | CAI | CAX | H5 | 180.0° | 180.0° |
CAK | CAI | CAX | CAH | 0.1° | 0.1° |
CAK | CAI | CAX | NAA | 179.7° | 180.0° |
CAJ | CAH | CAX | CAI | 0.0° | 0.1° |
CAJ | CAH | CAX | H2 | 180.0° | 179.9° |
CAJ | CAH | CAX | NAA | 179.8° | 180.0° |
CAI | CAX | CAH | NAA | 179.7° | 179.9° |
CAI | CAX | CAH | H2 | 180.0° | 180.0° |
CAI | CAX | NAA | H3 | 180.0° | 179.9° |
CAI | CAX | NAA | H4 | 60.0° | 0.1° |
CAX | CAI | CAK | H6 | 179.6° | 179.9° |
CAX | CAH | CAJ | H1 | 179.8° | 180.0° |
CAH | CAX | NAA | H3 | 0.3° | 0.0° |
CAH | CAX | NAA | H4 | 119.7° | 180.0° |
CAH | CAX | CAI | H5 | 179.9° | 180.0° |
NAA | CAX | CAH | H2 | 0.2° | 0.1° |
CAX | NAA | H3 | H4 | 120.0° | 180.0° |
NAA | CAX | CAI | H5 | 0.3° | 0.1° |
H1 | CAJ | CAH | H2 | 0.2° | 0.0° |
H5 | CAI | CAK | H6 | 0.4° | 0.0° |
H7 | CAR | NAU | H9 | 63.7° | 120.0° |
H8 | CAR | NAU | H9 | 175.8° | 120.1° |
H10 | N | CA | H11 | 150.8° | 120.0° |
H10 | N | CA | H12 | 30.6° | 120.1° |
H13 | CAS | CAO | H15 | 65.1° | 36.3° |
H13 | CAS | CAO | H16 | 63.0° | 160.1° |
H14 | CAS | CAO | H15 | 55.5° | 86.0° |
H14 | CAS | CAO | H16 | 176.5° | 37.7° |
H15 | CAO | CAQ | H17 | 59.1° | 35.2° |
H15 | CAO | CAQ | H18 | 64.7° | 87.9° |
H16 | CAO | CAQ | H17 | 172.9° | 159.1° |
H16 | CAO | CAQ | H18 | 63.4° | 36.0° |
H17 | CAQ | CBC | H19 | 52.2° | 144.3° |
H18 | CAQ | CBC | H19 | 71.6° | 21.1° |
H20 | CAN | CAE | H21 | 0.1° | 0.0° |
H21 | CAE | CAD | H22 | 0.4° | 0.0° |
H22 | CAD | CAL | H23 | 0.4° | 0.0° |
H24 | CAM | CAF | H25 | 0.8° | 0.0° |
H25 | CAF | CAG | H26 | 2.9° | 0.0° |