9WX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAJ | OAI | sing | 1.43Å | 1.44Å | |
OAI | CAB | sing | 1.36Å | 1.38Å | |
CAB | CAA | doub | 1.39Å | 1.40Å | Aromatic |
CAB | CAC | sing | 1.39Å | 1.40Å | Aromatic |
CAA | CAF | sing | 1.39Å | 1.40Å | Aromatic |
CAN | NAO | doub | 1.32Å | 1.40Å | Aromatic |
CAN | CAM | sing | 1.39Å | 1.39Å | Aromatic |
CAC | CAD | doub | 1.38Å | 1.40Å | Aromatic |
CAL | CAM | sing | 1.51Å | 1.41Å | |
CAL | CAK | sing | 1.53Å | 1.54Å | |
NAO | CAP | sing | 1.33Å | 1.35Å | Aromatic |
CAF | OAG | sing | 1.36Å | 1.37Å | |
CAF | CAE | doub | 1.39Å | 1.40Å | Aromatic |
CAD | CAE | sing | 1.38Å | 1.40Å | Aromatic |
CAD | CAK | sing | 1.51Å | 1.42Å | |
CAM | NAR | doub | 1.32Å | 1.35Å | Aromatic |
OAG | CAH | sing | 1.43Å | 1.43Å | |
CAP | CAS | sing | 1.46Å | 1.33Å | Aromatic |
CAP | CAQ | doub | 1.41Å | 1.34Å | Aromatic |
NAR | CAQ | sing | 1.33Å | 1.36Å | Aromatic |
CAS | CAT | doub | 1.34Å | 1.33Å | Aromatic |
CAQ | NAU | sing | 1.37Å | 1.35Å | Aromatic |
CAT | NAU | sing | 1.37Å | 1.34Å | Aromatic |
NAU | SAV | sing | 1.66Å | 1.80Å | |
O | C | doub | 1.21Å | 1.23Å | |
CBG | CBF | sing | 1.53Å | 1.54Å | |
OBE | C | sing | 1.34Å | 1.37Å | |
OBE | CBF | sing | 1.45Å | 1.44Å | |
OBH | SAV | doub | 1.42Å | 1.53Å | |
C | CA | sing | 1.51Å | 1.53Å | |
SAV | CAW | sing | 1.76Å | 1.79Å | |
SAV | OBI | doub | 1.42Å | 1.54Å | |
CBA | CAW | doub | 1.35Å | 1.33Å | Aromatic |
CBA | N | sing | 1.37Å | 1.34Å | Aromatic |
CAW | NAX | sing | 1.34Å | 1.33Å | Aromatic |
CA | N | sing | 1.47Å | 1.50Å | |
N | CAY | sing | 1.35Å | 1.33Å | Aromatic |
NAX | CAY | doub | 1.31Å | 1.33Å | Aromatic |
CBG | H1 | sing | 1.09Å | 1.10Å | |
CBG | H2 | sing | 1.09Å | 1.10Å | |
CBG | H3 | sing | 1.09Å | 1.10Å | |
CBF | H4 | sing | 1.09Å | 1.10Å | |
CBF | H5 | sing | 1.09Å | 1.10Å | |
CA | H6 | sing | 1.09Å | 1.10Å | |
CA | H7 | sing | 1.09Å | 1.10Å | |
CBA | H8 | sing | 1.08Å | 1.08Å | |
CAY | H9 | sing | 1.08Å | 1.08Å | |
CAT | H10 | sing | 1.08Å | 1.08Å | |
CAS | H11 | sing | 1.08Å | 1.08Å | |
CAN | H12 | sing | 1.08Å | 1.08Å | |
CAL | H13 | sing | 1.09Å | 1.10Å | |
CAL | H14 | sing | 1.09Å | 1.10Å | |
CAK | H15 | sing | 1.09Å | 1.10Å | |
CAK | H16 | sing | 1.09Å | 1.10Å | |
CAE | H17 | sing | 1.08Å | 1.08Å | |
CAC | H18 | sing | 1.08Å | 1.08Å | |
CAJ | H19 | sing | 1.09Å | 1.10Å | |
CAJ | H20 | sing | 1.09Å | 1.10Å | |
CAJ | H21 | sing | 1.09Å | 1.10Å | |
CAA | H22 | sing | 1.08Å | 1.08Å | |
CAH | H23 | sing | 1.09Å | 1.10Å | |
CAH | H24 | sing | 1.09Å | 1.10Å | |
CAH | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAJ | OAI | CAB | 121.9° | 117.0° |
OAI | CAJ | H19 | 109.5° | 109.5° |
OAI | CAJ | H20 | 109.4° | 109.5° |
OAI | CAJ | H21 | 109.5° | 109.5° |
OAI | CAB | CAA | 123.4° | 120.1° |
OAI | CAB | CAC | 117.3° | 120.0° |
CAA | CAB | CAC | 119.3° | 119.9° |
CAB | CAA | CAF | 120.1° | 119.9° |
CAB | CAA | H22 | 119.9° | 120.1° |
CAB | CAC | CAD | 121.3° | 120.0° |
CAB | CAC | H18 | 119.4° | 119.9° |
CAA | CAF | OAG | 121.8° | 120.0° |
CAA | CAF | CAE | 119.6° | 119.9° |
CAF | CAA | H22 | 119.9° | 120.0° |
NAO | CAN | CAM | 119.1° | 120.3° |
CAN | NAO | CAP | 119.4° | 119.6° |
NAO | CAN | H12 | 120.5° | 119.8° |
CAN | CAM | CAL | 117.4° | 119.6° |
CAN | CAM | NAR | 118.5° | 120.7° |
CAM | CAN | H12 | 120.5° | 119.9° |
CAC | CAD | CAE | 118.4° | 120.1° |
CAC | CAD | CAK | 121.5° | 119.9° |
CAD | CAC | H18 | 119.4° | 120.0° |
CAM | CAL | CAK | 114.9° | 109.4° |
CAL | CAM | NAR | 124.1° | 119.7° |
CAM | CAL | H13 | 108.1° | 109.4° |
CAM | CAL | H14 | 108.1° | 109.5° |
CAL | CAK | CAD | 111.2° | 109.5° |
CAK | CAL | H13 | 108.1° | 109.5° |
CAK | CAL | H14 | 108.1° | 109.5° |
CAL | CAK | H15 | 109.1° | 109.5° |
CAL | CAK | H16 | 109.0° | 109.5° |
NAO | CAP | CAS | 130.2° | 134.0° |
NAO | CAP | CAQ | 121.4° | 120.0° |
OAG | CAF | CAE | 118.6° | 120.0° |
CAF | OAG | CAH | 116.3° | 117.0° |
CAF | CAE | CAD | 121.2° | 120.0° |
CAF | CAE | H17 | 119.4° | 120.0° |
CAE | CAD | CAK | 120.0° | 119.9° |
CAD | CAE | H17 | 119.4° | 120.0° |
CAD | CAK | H15 | 109.1° | 109.5° |
CAD | CAK | H16 | 109.1° | 109.4° |
CAM | NAR | CAQ | 121.9° | 119.9° |
OAG | CAH | H23 | 109.5° | 109.5° |
OAG | CAH | H24 | 109.5° | 109.5° |
OAG | CAH | H25 | 109.5° | 109.5° |
CAS | CAP | CAQ | 108.4° | 106.0° |
CAP | CAS | CAT | 108.3° | 107.0° |
CAP | CAS | H11 | 125.8° | 126.5° |
CAP | CAQ | NAR | 119.8° | 119.4° |
CAP | CAQ | NAU | 107.3° | 107.1° |
NAR | CAQ | NAU | 132.9° | 133.4° |
CAS | CAT | NAU | 108.6° | 109.9° |
CAS | CAT | H10 | 125.7° | 125.0° |
CAT | CAS | H11 | 125.8° | 126.5° |
CAQ | NAU | CAT | 107.3° | 110.0° |
CAQ | NAU | SAV | 136.0° | 125.0° |
CAT | NAU | SAV | 116.6° | 125.0° |
NAU | CAT | H10 | 125.7° | 125.0° |
NAU | SAV | OBH | 109.0° | 106.4° |
NAU | SAV | CAW | 116.7° | 107.2° |
NAU | SAV | OBI | 109.0° | 106.4° |
O | C | OBE | 123.9° | 120.0° |
O | C | CA | 120.1° | 120.0° |
CBG | CBF | OBE | 111.2° | 109.5° |
CBF | CBG | H1 | 109.5° | 109.5° |
CBF | CBG | H2 | 109.5° | 109.5° |
CBF | CBG | H3 | 109.4° | 109.5° |
CBG | CBF | H4 | 109.1° | 109.5° |
CBG | CBF | H5 | 109.0° | 109.5° |
C | OBE | CBF | 112.4° | 117.0° |
OBE | C | CA | 116.0° | 120.0° |
OBE | CBF | H4 | 109.0° | 109.5° |
OBE | CBF | H5 | 109.0° | 109.5° |
OBH | SAV | CAW | 106.5° | 106.4° |
OBH | SAV | OBI | 109.2° | 123.2° |
C | CA | N | 112.1° | 109.5° |
C | CA | H6 | 108.8° | 109.4° |
C | CA | H7 | 108.8° | 109.4° |
CAW | SAV | OBI | 106.1° | 106.4° |
SAV | CAW | CBA | 127.1° | 126.0° |
SAV | CAW | NAX | 122.7° | 126.0° |
CAW | CBA | N | 106.5° | 106.8° |
CBA | CAW | NAX | 110.1° | 108.0° |
CAW | CBA | H8 | 126.7° | 126.6° |
CBA | N | CA | 132.3° | 126.3° |
CBA | N | CAY | 108.0° | 107.3° |
N | CBA | H8 | 126.8° | 126.6° |
CAW | NAX | CAY | 106.5° | 109.2° |
CA | N | CAY | 119.7° | 126.4° |
N | CA | H6 | 108.8° | 109.5° |
N | CA | H7 | 108.8° | 109.5° |
N | CAY | NAX | 108.9° | 108.7° |
N | CAY | H9 | 125.5° | 125.7° |
NAX | CAY | H9 | 125.5° | 125.6° |
H1 | CBG | H2 | 109.4° | 109.5° |
H1 | CBG | H3 | 109.5° | 109.5° |
H2 | CBG | H3 | 109.5° | 109.4° |
H4 | CBF | H5 | 109.5° | 109.4° |
H6 | CA | H7 | 109.4° | 109.5° |
H13 | CAL | H14 | 109.4° | 109.5° |
H15 | CAK | H16 | 109.4° | 109.5° |
H19 | CAJ | H20 | 109.5° | 109.5° |
H19 | CAJ | H21 | 109.4° | 109.4° |
H20 | CAJ | H21 | 109.5° | 109.5° |
H23 | CAH | H24 | 109.4° | 109.4° |
H23 | CAH | H25 | 109.5° | 109.5° |
H24 | CAH | H25 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAJ | OAI | CAB | CAA | 15.2° | 0.0° |
CAJ | OAI | CAB | CAC | 165.6° | 179.8° |
OAI | CAJ | H19 | H20 | 120.0° | 120.0° |
OAI | CAJ | H19 | H21 | 120.0° | 119.9° |
OAI | CAJ | H20 | H21 | 120.0° | 120.0° |
OAI | CAB | CAA | CAC | 179.2° | 179.8° |
OAI | CAB | CAA | CAF | 180.0° | 180.0° |
OAI | CAB | CAC | CAD | 179.8° | 179.8° |
OAI | CAB | CAC | H18 | 0.2° | 0.2° |
CAB | OAI | CAJ | H19 | 180.0° | 60.0° |
CAB | OAI | CAJ | H20 | 60.0° | 60.0° |
CAB | OAI | CAJ | H21 | 60.0° | 180.0° |
OAI | CAB | CAA | H22 | 0.0° | 0.2° |
CAB | CAA | CAF | H22 | 180.0° | 179.7° |
CAA | CAB | CAC | CAD | 0.5° | 0.0° |
CAB | CAA | CAF | OAG | 180.0° | 180.0° |
CAB | CAA | CAF | CAE | 0.5° | 0.5° |
CAA | CAB | CAC | H18 | 179.5° | 180.0° |
CAC | CAB | CAA | CAF | 0.8° | 0.2° |
CAB | CAC | CAD | H18 | 180.0° | 179.9° |
CAB | CAC | CAD | CAE | 0.0° | 0.1° |
CAB | CAC | CAD | CAK | 179.2° | 179.7° |
CAC | CAB | CAA | H22 | 179.2° | 180.0° |
CAA | CAF | OAG | CAE | 179.5° | 179.5° |
CAA | CAF | CAE | CAD | 0.0° | 0.5° |
CAA | CAF | OAG | CAH | 40.0° | 0.0° |
CAA | CAF | CAE | H17 | 180.0° | 179.5° |
NAO | CAN | CAM | H12 | 180.0° | 179.7° |
NAO | CAN | CAM | CAL | 180.0° | 180.0° |
NAO | CAN | CAM | NAR | 0.5° | 0.5° |
CAN | NAO | CAP | CAS | 179.9° | 179.9° |
CAN | NAO | CAP | CAQ | 0.0° | 0.1° |
CAN | CAM | CAL | NAR | 179.4° | 179.5° |
CAN | CAM | CAL | CAK | 174.2° | 85.0° |
CAM | CAN | NAO | CAP | 0.3° | 0.3° |
CAN | CAM | NAR | CAQ | 0.4° | 0.2° |
CAN | CAM | CAL | H13 | 65.0° | 155.0° |
CAN | CAM | CAL | H14 | 53.4° | 35.0° |
CAC | CAD | CAK | CAL | 107.0° | 90.3° |
CAC | CAD | CAE | CAF | 0.3° | 0.2° |
CAC | CAD | CAE | CAK | 179.2° | 179.8° |
CAC | CAD | CAK | H15 | 13.3° | 149.7° |
CAC | CAD | CAK | H16 | 132.8° | 29.8° |
CAC | CAD | CAE | H17 | 179.7° | 179.7° |
CAM | CAL | CAK | H13 | 120.8° | 119.9° |
CAM | CAL | CAK | H14 | 120.8° | 120.0° |
CAM | CAL | CAK | CAD | 171.7° | 180.0° |
CAL | CAM | NAR | CAQ | 179.8° | 179.8° |
CAL | CAM | CAN | H12 | 0.0° | 0.3° |
CAM | CAL | H13 | H14 | 117.5° | 120.0° |
CAM | CAL | CAK | H15 | 68.0° | 60.0° |
CAM | CAL | CAK | H16 | 51.5° | 60.0° |
CAL | CAK | CAD | CAE | 73.9° | 90.0° |
CAL | CAK | CAD | H15 | 120.3° | 120.0° |
CAL | CAK | CAD | H16 | 120.3° | 120.0° |
CAK | CAL | CAM | NAR | 6.4° | 94.5° |
CAK | CAL | H13 | H14 | 117.6° | 120.0° |
CAL | CAK | H15 | H16 | 119.2° | 120.1° |
NAO | CAP | CAS | CAQ | 179.9° | 179.9° |
NAO | CAP | CAQ | NAR | 0.1° | 0.3° |
NAO | CAP | CAS | CAT | 179.6° | 180.0° |
NAO | CAP | CAQ | NAU | 179.3° | 179.8° |
NAO | CAP | CAS | H11 | 0.4° | 0.2° |
CAP | NAO | CAN | H12 | 179.7° | 180.0° |
OAG | CAF | CAE | CAD | 179.5° | 180.0° |
OAG | CAF | CAE | H17 | 0.5° | 0.0° |
OAG | CAF | CAA | H22 | 0.0° | 0.3° |
CAF | OAG | CAH | H23 | 180.0° | 179.9° |
CAF | OAG | CAH | H24 | 60.0° | 60.0° |
CAF | OAG | CAH | H25 | 60.0° | 60.0° |
CAF | CAE | CAD | H17 | 180.0° | 179.9° |
CAF | CAE | CAD | CAK | 179.5° | 180.0° |
CAE | CAF | OAG | CAH | 140.5° | 179.5° |
CAE | CAF | CAA | H22 | 179.5° | 179.8° |
CAE | CAD | CAK | H15 | 165.9° | 30.0° |
CAE | CAD | CAK | H16 | 46.4° | 150.0° |
CAE | CAD | CAC | H18 | 180.0° | 180.0° |
CAD | CAK | CAL | H13 | 50.9° | 60.0° |
CAD | CAK | CAL | H14 | 67.5° | 60.0° |
CAD | CAK | H15 | H16 | 119.2° | 119.9° |
CAK | CAD | CAE | H17 | 0.5° | 0.0° |
CAK | CAD | CAC | H18 | 0.8° | 0.2° |
CAM | NAR | CAQ | CAP | 0.1° | 0.1° |
CAM | NAR | CAQ | NAU | 179.4° | 180.0° |
NAR | CAM | CAN | H12 | 179.5° | 179.9° |
NAR | CAM | CAL | H13 | 114.4° | 25.4° |
NAR | CAM | CAL | H14 | 127.2° | 145.5° |
OAG | CAH | H23 | H24 | 120.0° | 120.0° |
OAG | CAH | H23 | H25 | 120.0° | 120.1° |
OAG | CAH | H24 | H25 | 120.0° | 120.0° |
CAS | CAP | CAQ | NAR | 180.0° | 179.8° |
CAP | CAS | CAT | H11 | 180.0° | 179.8° |
CAS | CAP | CAQ | NAU | 0.6° | 0.1° |
CAP | CAS | CAT | NAU | 0.2° | 0.2° |
CAP | CAS | CAT | H10 | 179.8° | 179.8° |
CAP | CAQ | NAR | NAU | 179.3° | 179.9° |
CAQ | CAP | CAS | CAT | 0.3° | 0.1° |
CAP | CAQ | NAU | CAT | 0.7° | 0.3° |
CAP | CAQ | NAU | SAV | 179.6° | 179.9° |
CAQ | CAP | CAS | H11 | 179.7° | 179.8° |
NAR | CAQ | NAU | CAT | 180.0° | 179.7° |
NAR | CAQ | NAU | SAV | 1.0° | 0.0° |
CAS | CAT | NAU | CAQ | 0.5° | 0.3° |
CAS | CAT | NAU | H10 | 180.0° | 180.0° |
CAS | CAT | NAU | SAV | 179.7° | 180.0° |
CAQ | NAU | CAT | SAV | 179.2° | 179.7° |
CAQ | NAU | SAV | OBH | 79.9° | 178.5° |
CAQ | NAU | SAV | CAW | 40.8° | 65.0° |
CAQ | NAU | SAV | OBI | 161.0° | 48.5° |
CAQ | NAU | CAT | H10 | 179.5° | 179.7° |
CAT | NAU | SAV | OBH | 99.0° | 1.1° |
CAT | NAU | SAV | CAW | 140.3° | 114.7° |
CAT | NAU | SAV | OBI | 20.2° | 131.8° |
NAU | CAT | CAS | H11 | 179.8° | 180.0° |
NAU | SAV | OBH | CAW | 126.8° | 114.1° |
NAU | SAV | OBH | OBI | 119.0° | 122.9° |
NAU | SAV | CAW | OBI | 121.7° | 113.5° |
NAU | SAV | CAW | CBA | 56.1° | 90.0° |
NAU | SAV | CAW | NAX | 126.7° | 89.8° |
SAV | NAU | CAT | H10 | 0.3° | 0.1° |
O | C | OBE | CA | 178.8° | 179.9° |
O | C | OBE | CBF | 85.5° | 0.1° |
O | C | CA | N | 131.1° | 0.0° |
O | C | CA | H6 | 10.7° | 120.0° |
O | C | CA | H7 | 108.5° | 120.1° |
CBG | CBF | OBE | C | 68.9° | 180.0° |
CBG | CBF | OBE | H4 | 120.3° | 120.0° |
CBG | CBF | OBE | H5 | 120.2° | 120.0° |
CBF | CBG | H1 | H2 | 120.0° | 120.0° |
CBF | CBG | H1 | H3 | 120.0° | 120.0° |
CBF | CBG | H2 | H3 | 120.0° | 120.0° |
CBG | CBF | H4 | H5 | 119.2° | 120.0° |
OBE | C | CA | N | 50.0° | 180.0° |
C | OBE | CBF | H4 | 51.3° | 60.0° |
C | OBE | CBF | H5 | 170.8° | 60.0° |
OBE | C | CA | H6 | 170.4° | 60.0° |
OBE | C | CA | H7 | 70.4° | 60.0° |
CBF | OBE | C | CA | 93.3° | 180.0° |
OBE | CBF | CBG | H1 | 180.0° | 180.0° |
OBE | CBF | CBG | H2 | 60.0° | 60.0° |
OBE | CBF | CBG | H3 | 60.0° | 60.0° |
OBE | CBF | H4 | H5 | 119.2° | 120.0° |
OBH | SAV | CAW | OBI | 116.3° | 132.9° |
OBH | SAV | CAW | CBA | 65.9° | 156.4° |
OBH | SAV | CAW | NAX | 111.4° | 23.7° |
C | CA | N | CBA | 15.6° | 89.7° |
C | CA | N | H6 | 120.4° | 119.9° |
C | CA | N | H7 | 120.4° | 120.0° |
C | CA | N | CAY | 164.4° | 89.9° |
C | CA | H6 | H7 | 118.8° | 119.9° |
SAV | CAW | CBA | NAX | 177.5° | 179.9° |
SAV | CAW | CBA | N | 178.6° | 180.0° |
SAV | CAW | NAX | CAY | 178.7° | 179.8° |
SAV | CAW | CBA | H8 | 1.4° | 0.0° |
OBI | SAV | CAW | CBA | 177.8° | 23.5° |
OBI | SAV | CAW | NAX | 4.9° | 156.7° |
CAW | CBA | N | H8 | 180.0° | 180.0° |
CAW | CBA | N | CA | 179.2° | 180.0° |
CAW | CBA | N | CAY | 0.8° | 0.2° |
CBA | CAW | NAX | CAY | 1.0° | 0.0° |
N | CBA | CAW | NAX | 1.1° | 0.1° |
CBA | N | CA | CAY | 179.9° | 179.7° |
CBA | N | CAY | NAX | 0.2° | 0.3° |
CBA | N | CA | H6 | 104.8° | 150.3° |
CBA | N | CA | H7 | 136.0° | 30.3° |
CBA | N | CAY | H9 | 179.8° | 179.8° |
CAW | NAX | CAY | N | 0.5° | 0.2° |
NAX | CAW | CBA | H8 | 178.9° | 179.8° |
CAW | NAX | CAY | H9 | 179.5° | 179.9° |
CA | N | CAY | NAX | 179.8° | 180.0° |
N | CA | H6 | H7 | 118.8° | 120.1° |
CA | N | CBA | H8 | 0.8° | 0.0° |
CA | N | CAY | H9 | 0.2° | 0.1° |
N | CAY | NAX | H9 | 180.0° | 179.9° |
CAY | N | CA | H6 | 75.1° | 30.0° |
CAY | N | CA | H7 | 44.0° | 150.1° |
CAY | N | CBA | H8 | 179.3° | 179.7° |
H1 | CBG | H2 | H3 | 120.0° | 120.0° |
H1 | CBG | CBF | H4 | 59.7° | 60.0° |
H1 | CBG | CBF | H5 | 59.8° | 60.0° |
H2 | CBG | CBF | H4 | 60.3° | 60.0° |
H2 | CBG | CBF | H5 | 179.8° | 180.0° |
H3 | CBG | CBF | H4 | 179.7° | 180.0° |
H3 | CBG | CBF | H5 | 60.2° | 60.0° |
H10 | CAT | CAS | H11 | 0.2° | 0.0° |
H13 | CAL | CAK | H15 | 171.2° | 180.0° |
H13 | CAL | CAK | H16 | 69.3° | 59.9° |
H14 | CAL | CAK | H15 | 52.8° | 59.9° |
H14 | CAL | CAK | H16 | 172.2° | 180.0° |
H19 | CAJ | H20 | H21 | 120.0° | 120.0° |
H23 | CAH | H24 | H25 | 120.0° | 120.0° |