ZD6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAM | CAK | sing | 1.53Å | 1.53Å | |
CAM | NBD | sing | 1.47Å | 1.49Å | |
CAK | CBC | sing | 1.53Å | 1.52Å | |
CAB | NBD | sing | 1.47Å | 1.48Å | |
CBC | CAO | sing | 1.53Å | 1.52Å | |
CBC | CAL | sing | 1.53Å | 1.53Å | |
NBD | CAN | sing | 1.47Å | 1.50Å | |
CAO | OAT | sing | 1.43Å | 1.41Å | |
N3 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
CAI | C4 | doub | 1.40Å | 1.38Å | Aromatic |
CAI | CAY | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
OAT | CAY | sing | 1.36Å | 1.37Å | |
CAY | CAX | doub | 1.40Å | 1.38Å | Aromatic |
CAN | CAL | sing | 1.53Å | 1.53Å | |
N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
C5 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
C5 | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
C6 | NAR | sing | 1.38Å | 1.43Å | |
CAX | CAJ | sing | 1.37Å | 1.40Å | Aromatic |
CAX | OAS | sing | 1.36Å | 1.39Å | |
OAS | CAA | sing | 1.43Å | 1.45Å | |
NAR | CAW | sing | 1.40Å | 1.41Å | |
CAF | CAW | doub | 1.39Å | 1.39Å | Aromatic |
CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
CAW | CAV | sing | 1.39Å | 1.39Å | Aromatic |
CAE | CAU | doub | 1.38Å | 1.40Å | Aromatic |
CAV | CAH | doub | 1.38Å | 1.35Å | Aromatic |
CAV | FAC | sing | 1.35Å | 1.34Å | |
CAU | CAH | sing | 1.38Å | 1.37Å | Aromatic |
CAU | BR | sing | 1.89Å | 1.91Å | |
CAK | H1 | sing | 1.09Å | 1.10Å | |
CAK | H2 | sing | 1.09Å | 1.10Å | |
CAM | H3 | sing | 1.09Å | 1.10Å | |
CAM | H4 | sing | 1.09Å | 1.10Å | |
CAB | H6 | sing | 1.09Å | 1.10Å | |
CAB | H7 | sing | 1.09Å | 1.10Å | |
CAB | H8 | sing | 1.09Å | 1.10Å | |
CAN | H9 | sing | 1.09Å | 1.10Å | |
CAN | H10 | sing | 1.09Å | 1.10Å | |
CAL | H11 | sing | 1.09Å | 1.10Å | |
CAL | H12 | sing | 1.09Å | 1.10Å | |
CBC | H13 | sing | 1.09Å | 1.10Å | |
CAO | H14 | sing | 1.09Å | 1.10Å | |
CAO | H15 | sing | 1.09Å | 1.10Å | |
CAI | H16 | sing | 1.08Å | 1.08Å | |
CAA | H17 | sing | 1.09Å | 1.10Å | |
CAA | H18 | sing | 1.09Å | 1.10Å | |
CAA | H19 | sing | 1.09Å | 1.10Å | |
CAJ | H20 | sing | 1.08Å | 1.08Å | |
C2 | H21 | sing | 1.08Å | 1.08Å | |
NAR | H22 | sing | 0.97Å | 1.00Å | |
CAF | H23 | sing | 1.08Å | 1.08Å | |
CAE | H24 | sing | 1.08Å | 1.08Å | |
CAH | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAK | CAM | NBD | 113.4° | 109.5° |
CAM | CAK | CBC | 110.6° | 109.3° |
CAM | CAK | H1 | 109.2° | 109.5° |
CAM | CAK | H2 | 109.2° | 109.6° |
CAK | CAM | H3 | 108.5° | 109.4° |
CAK | CAM | H4 | 108.5° | 109.4° |
CAM | NBD | CAB | 104.4° | 111.0° |
CAM | NBD | CAN | 116.8° | 111.2° |
NBD | CAM | H3 | 108.4° | 109.5° |
NBD | CAM | H4 | 108.5° | 109.5° |
CAK | CBC | CAO | 110.4° | 109.5° |
CAK | CBC | CAL | 106.8° | 109.2° |
CBC | CAK | H1 | 109.2° | 109.5° |
CBC | CAK | H2 | 109.2° | 109.5° |
CAK | CBC | H13 | 109.5° | 109.5° |
CAB | NBD | CAN | 105.9° | 111.0° |
NBD | CAB | H6 | 109.5° | 109.5° |
NBD | CAB | H7 | 109.5° | 109.4° |
NBD | CAB | H8 | 109.5° | 109.5° |
CAO | CBC | CAL | 111.3° | 109.5° |
CBC | CAO | OAT | 102.9° | 109.5° |
CAO | CBC | H13 | 109.4° | 109.5° |
CBC | CAO | H14 | 111.1° | 109.4° |
CBC | CAO | H15 | 111.1° | 109.5° |
CBC | CAL | CAN | 110.4° | 109.3° |
CBC | CAL | H11 | 109.2° | 109.5° |
CBC | CAL | H12 | 109.2° | 109.6° |
CAL | CBC | H13 | 109.3° | 109.6° |
NBD | CAN | CAL | 113.5° | 109.5° |
NBD | CAN | H9 | 108.4° | 109.5° |
NBD | CAN | H10 | 108.4° | 109.4° |
CAO | OAT | CAY | 117.6° | 117.0° |
OAT | CAO | H14 | 111.1° | 109.5° |
OAT | CAO | H15 | 111.1° | 109.5° |
C2 | N3 | C4 | 120.9° | 120.5° |
N3 | C2 | N1 | 121.2° | 122.9° |
N3 | C2 | H21 | 119.4° | 118.5° |
N3 | C4 | CAI | 120.5° | 121.9° |
N3 | C4 | C5 | 119.6° | 118.7° |
C2 | N1 | C6 | 121.6° | 121.5° |
N1 | C2 | H21 | 119.4° | 118.6° |
C4 | CAI | CAY | 120.8° | 119.5° |
CAI | C4 | C5 | 119.9° | 119.4° |
C4 | CAI | H16 | 119.6° | 120.2° |
CAI | CAY | OAT | 123.4° | 119.7° |
CAI | CAY | CAX | 120.1° | 120.7° |
CAY | CAI | H16 | 119.6° | 120.2° |
C4 | C5 | C6 | 118.0° | 118.1° |
C4 | C5 | CAJ | 119.5° | 119.9° |
OAT | CAY | CAX | 116.5° | 119.6° |
CAY | CAX | CAJ | 119.4° | 120.7° |
CAY | CAX | OAS | 116.0° | 119.7° |
CAL | CAN | H9 | 108.5° | 109.5° |
CAL | CAN | H10 | 108.4° | 109.5° |
CAN | CAL | H11 | 109.2° | 109.5° |
CAN | CAL | H12 | 109.2° | 109.5° |
N1 | C6 | C5 | 118.7° | 118.3° |
N1 | C6 | NAR | 120.0° | 120.8° |
C6 | C5 | CAJ | 122.6° | 121.9° |
C5 | C6 | NAR | 121.3° | 120.9° |
C5 | CAJ | CAX | 120.3° | 119.7° |
C5 | CAJ | H20 | 119.8° | 120.2° |
C6 | NAR | CAW | 121.4° | 120.1° |
C6 | NAR | H22 | 119.3° | 120.0° |
CAJ | CAX | OAS | 124.6° | 119.6° |
CAX | CAJ | H20 | 119.8° | 120.2° |
CAX | OAS | CAA | 119.0° | 117.0° |
OAS | CAA | H17 | 109.5° | 109.5° |
OAS | CAA | H18 | 109.5° | 109.5° |
OAS | CAA | H19 | 109.5° | 109.4° |
NAR | CAW | CAF | 120.6° | 120.0° |
NAR | CAW | CAV | 119.6° | 120.1° |
CAW | NAR | H22 | 119.3° | 120.0° |
CAW | CAF | CAE | 119.4° | 120.0° |
CAF | CAW | CAV | 119.8° | 119.9° |
CAW | CAF | H23 | 120.3° | 120.0° |
CAF | CAE | CAU | 119.0° | 120.1° |
CAE | CAF | H23 | 120.3° | 120.0° |
CAF | CAE | H24 | 120.5° | 120.0° |
CAW | CAV | CAH | 121.1° | 119.9° |
CAW | CAV | FAC | 123.8° | 120.1° |
CAE | CAU | CAH | 120.9° | 120.1° |
CAE | CAU | BR | 125.1° | 119.9° |
CAU | CAE | H24 | 120.5° | 119.9° |
CAH | CAV | FAC | 115.0° | 120.0° |
CAV | CAH | CAU | 119.8° | 120.0° |
CAV | CAH | H25 | 120.1° | 120.0° |
CAH | CAU | BR | 114.0° | 119.9° |
CAU | CAH | H25 | 120.1° | 120.0° |
H1 | CAK | H2 | 109.5° | 109.5° |
H3 | CAM | H4 | 109.5° | 109.5° |
H6 | CAB | H7 | 109.5° | 109.5° |
H6 | CAB | H8 | 109.4° | 109.5° |
H7 | CAB | H8 | 109.4° | 109.4° |
H9 | CAN | H10 | 109.5° | 109.5° |
H11 | CAL | H12 | 109.5° | 109.5° |
H14 | CAO | H15 | 109.5° | 109.4° |
H17 | CAA | H18 | 109.4° | 109.5° |
H17 | CAA | H19 | 109.5° | 109.4° |
H18 | CAA | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAK | CAM | NBD | H3 | 120.6° | 120.0° |
CAK | CAM | NBD | H4 | 120.6° | 120.0° |
CAM | CAK | CBC | H1 | 120.2° | 119.9° |
CAM | CAK | CBC | H2 | 120.2° | 120.0° |
CAK | CAM | NBD | CAB | 156.2° | 174.1° |
CAM | CAK | CBC | CAO | 175.2° | 177.6° |
CAM | CAK | CBC | CAL | 63.6° | 57.7° |
CAK | CAM | NBD | CAN | 39.6° | 61.7° |
CAM | CAK | H1 | H2 | 119.4° | 120.2° |
CAK | CAM | H3 | H4 | 118.2° | 120.0° |
CAM | CAK | CBC | H13 | 54.7° | 62.4° |
NBD | CAM | CAK | CBC | 52.2° | 59.2° |
CAM | NBD | CAB | CAN | 123.9° | 124.2° |
CAM | NBD | CAN | CAL | 39.3° | 61.7° |
NBD | CAM | CAK | H1 | 172.4° | 179.1° |
NBD | CAM | CAK | H2 | 67.9° | 60.8° |
NBD | CAM | H3 | H4 | 118.2° | 120.0° |
CAM | NBD | CAB | H6 | 180.0° | 60.0° |
CAM | NBD | CAB | H7 | 60.0° | 180.0° |
CAM | NBD | CAB | H8 | 60.0° | 60.0° |
CAM | NBD | CAN | H9 | 159.9° | 178.2° |
CAM | NBD | CAN | H10 | 81.2° | 58.3° |
CAK | CBC | CAO | CAL | 118.4° | 119.7° |
CAK | CBC | CAO | H13 | 120.6° | 120.1° |
CAK | CBC | CAL | H13 | 118.4° | 120.0° |
CAK | CBC | CAO | OAT | 162.9° | 175.0° |
CAK | CBC | CAL | CAN | 63.1° | 57.7° |
CBC | CAK | H1 | H2 | 119.5° | 120.0° |
CBC | CAK | CAM | H3 | 172.8° | 179.2° |
CBC | CAK | CAM | H4 | 68.4° | 60.8° |
CAK | CBC | CAL | H11 | 176.8° | 62.3° |
CAK | CBC | CAL | H12 | 57.1° | 177.6° |
CAK | CBC | CAO | H14 | 43.9° | 55.0° |
CAK | CBC | CAO | H15 | 78.2° | 65.0° |
CAB | NBD | CAN | CAL | 155.1° | 174.2° |
CAB | NBD | CAM | H3 | 83.2° | 54.2° |
CAB | NBD | CAM | H4 | 35.6° | 65.9° |
NBD | CAB | H6 | H7 | 120.0° | 120.0° |
NBD | CAB | H6 | H8 | 120.0° | 120.0° |
NBD | CAB | H7 | H8 | 120.0° | 120.0° |
CAB | NBD | CAN | H9 | 84.3° | 54.1° |
CAB | NBD | CAN | H10 | 34.5° | 65.8° |
CAO | CBC | CAL | H13 | 121.0° | 120.1° |
CBC | CAO | OAT | H14 | 119.0° | 120.0° |
CBC | CAO | OAT | H15 | 119.0° | 120.1° |
CBC | CAO | OAT | CAY | 177.4° | 180.0° |
CAO | CBC | CAL | CAN | 176.3° | 177.6° |
CAO | CBC | CAK | H1 | 55.1° | 62.5° |
CAO | CBC | CAK | H2 | 64.6° | 57.5° |
CAO | CBC | CAL | H11 | 56.2° | 57.6° |
CAO | CBC | CAL | H12 | 63.6° | 62.5° |
CBC | CAO | H14 | H15 | 123.0° | 120.0° |
CBC | CAL | CAN | NBD | 51.1° | 59.2° |
CAL | CBC | CAO | OAT | 78.7° | 65.3° |
CBC | CAL | CAN | H11 | 120.1° | 120.0° |
CBC | CAL | CAN | H12 | 120.1° | 120.0° |
CAL | CBC | CAK | H1 | 176.2° | 177.6° |
CAL | CBC | CAK | H2 | 56.6° | 62.4° |
CBC | CAL | CAN | H9 | 171.7° | 179.2° |
CBC | CAL | CAN | H10 | 69.5° | 60.8° |
CBC | CAL | H11 | H12 | 119.6° | 120.1° |
CAL | CBC | CAO | H14 | 162.4° | 174.6° |
CAL | CBC | CAO | H15 | 40.3° | 54.7° |
NBD | CAN | CAL | H9 | 120.6° | 120.0° |
NBD | CAN | CAL | H10 | 120.6° | 120.0° |
CAN | NBD | CAM | H3 | 160.2° | 178.3° |
CAN | NBD | CAM | H4 | 81.0° | 58.3° |
CAN | NBD | CAB | H6 | 56.1° | 64.2° |
CAN | NBD | CAB | H7 | 176.1° | 55.8° |
CAN | NBD | CAB | H8 | 63.9° | 175.7° |
NBD | CAN | H9 | H10 | 118.1° | 119.9° |
NBD | CAN | CAL | H11 | 171.3° | 60.8° |
NBD | CAN | CAL | H12 | 69.0° | 179.2° |
CAO | OAT | CAY | CAI | 13.1° | 0.3° |
CAO | OAT | CAY | CAX | 167.3° | 179.9° |
OAT | CAO | CBC | H13 | 42.3° | 54.9° |
OAT | CAO | H14 | H15 | 123.0° | 120.0° |
N3 | C2 | N1 | H21 | 180.0° | 180.0° |
C2 | N3 | C4 | CAI | 179.4° | 180.0° |
C2 | N3 | C4 | C5 | 0.9° | 0.1° |
N3 | C2 | N1 | C6 | 1.8° | 0.0° |
C4 | N3 | C2 | N1 | 0.8° | 0.1° |
N3 | C4 | CAI | C5 | 178.4° | 180.0° |
N3 | C4 | CAI | CAY | 179.2° | 180.0° |
N3 | C4 | C5 | C6 | 1.6° | 0.0° |
N3 | C4 | C5 | CAJ | 179.4° | 179.7° |
N3 | C4 | CAI | H16 | 0.8° | 0.1° |
C4 | N3 | C2 | H21 | 179.2° | 180.0° |
C2 | N1 | C6 | C5 | 1.0° | 0.0° |
C2 | N1 | C6 | NAR | 179.1° | 179.7° |
C4 | CAI | CAY | H16 | 180.0° | 180.0° |
C4 | CAI | CAY | OAT | 179.5° | 180.0° |
C4 | CAI | CAY | CAX | 0.0° | 0.3° |
CAI | C4 | C5 | C6 | 179.9° | 180.0° |
CAI | C4 | C5 | CAJ | 1.0° | 0.3° |
CAY | CAI | C4 | C5 | 0.7° | 0.0° |
CAI | CAY | OAT | CAX | 179.6° | 179.7° |
CAI | CAY | CAX | CAJ | 0.5° | 0.4° |
CAI | CAY | CAX | OAS | 179.9° | 179.8° |
C4 | C5 | C6 | N1 | 0.7° | 0.0° |
C4 | C5 | C6 | CAJ | 178.9° | 179.7° |
C4 | C5 | C6 | NAR | 179.2° | 179.7° |
C4 | C5 | CAJ | CAX | 0.5° | 0.2° |
C5 | C4 | CAI | H16 | 179.2° | 180.0° |
C4 | C5 | CAJ | H20 | 179.5° | 179.7° |
OAT | CAY | CAX | CAJ | 179.1° | 180.0° |
OAT | CAY | CAX | OAS | 0.3° | 0.1° |
CAY | OAT | CAO | H14 | 58.5° | 60.0° |
CAY | OAT | CAO | H15 | 63.6° | 60.0° |
OAT | CAY | CAI | H16 | 0.4° | 0.1° |
CAY | CAX | CAJ | C5 | 0.2° | 0.1° |
CAY | CAX | CAJ | OAS | 179.3° | 179.9° |
CAY | CAX | OAS | CAA | 171.7° | 180.0° |
CAX | CAY | CAI | H16 | 180.0° | 179.7° |
CAY | CAX | CAJ | H20 | 179.8° | 180.0° |
CAL | CAN | H9 | H10 | 118.2° | 120.0° |
CAN | CAL | H11 | H12 | 119.6° | 120.0° |
CAN | CAL | CBC | H13 | 55.3° | 62.3° |
N1 | C6 | C5 | NAR | 179.9° | 179.7° |
N1 | C6 | C5 | CAJ | 179.6° | 179.7° |
N1 | C6 | NAR | CAW | 8.4° | 6.2° |
C6 | N1 | C2 | H21 | 178.2° | 180.0° |
N1 | C6 | NAR | H22 | 171.6° | 173.7° |
C6 | C5 | CAJ | CAX | 179.4° | 179.9° |
C5 | C6 | NAR | CAW | 171.5° | 173.5° |
C6 | C5 | CAJ | H20 | 0.6° | 0.0° |
C5 | C6 | NAR | H22 | 8.5° | 6.6° |
CAJ | C5 | C6 | NAR | 0.3° | 0.0° |
C5 | CAJ | CAX | H20 | 180.0° | 179.9° |
C5 | CAJ | CAX | OAS | 179.6° | 179.9° |
C6 | NAR | CAW | H22 | 180.0° | 180.0° |
C6 | NAR | CAW | CAF | 120.4° | 19.0° |
C6 | NAR | CAW | CAV | 61.1° | 161.3° |
CAJ | CAX | OAS | CAA | 8.9° | 0.1° |
CAX | OAS | CAA | H17 | 180.0° | 59.9° |
CAX | OAS | CAA | H18 | 60.0° | 180.0° |
CAX | OAS | CAA | H19 | 60.0° | 60.0° |
OAS | CAX | CAJ | H20 | 0.4° | 0.1° |
OAS | CAA | H17 | H18 | 120.0° | 120.1° |
OAS | CAA | H17 | H19 | 120.0° | 119.9° |
OAS | CAA | H18 | H19 | 120.0° | 120.0° |
NAR | CAW | CAF | CAV | 178.5° | 179.7° |
NAR | CAW | CAF | CAE | 178.6° | 180.0° |
NAR | CAW | CAV | CAH | 178.7° | 179.7° |
NAR | CAW | CAV | FAC | 0.6° | 0.0° |
NAR | CAW | CAF | H23 | 1.4° | 0.0° |
CAW | CAF | CAE | H23 | 180.0° | 180.0° |
CAW | CAF | CAE | CAU | 0.3° | 0.0° |
CAF | CAW | CAV | CAH | 0.2° | 0.5° |
CAF | CAW | CAV | FAC | 179.1° | 179.7° |
CAF | CAW | NAR | H22 | 59.6° | 161.1° |
CAW | CAF | CAE | H24 | 179.7° | 180.0° |
CAE | CAF | CAW | CAV | 0.1° | 0.3° |
CAF | CAE | CAU | H24 | 180.0° | 180.0° |
CAF | CAE | CAU | CAH | 0.7° | 0.0° |
CAF | CAE | CAU | BR | 179.1° | 179.9° |
CAW | CAV | CAH | FAC | 179.3° | 179.7° |
CAW | CAV | CAH | CAU | 0.1° | 0.6° |
CAV | CAW | NAR | H22 | 118.8° | 18.7° |
CAV | CAW | CAF | H23 | 179.9° | 179.8° |
CAW | CAV | CAH | H25 | 179.9° | 179.7° |
CAE | CAU | CAH | CAV | 0.6° | 0.3° |
CAE | CAU | CAH | BR | 179.8° | 180.0° |
CAU | CAE | CAF | H23 | 179.7° | 180.0° |
CAE | CAU | CAH | H25 | 179.4° | 180.0° |
CAV | CAH | CAU | H25 | 180.0° | 179.7° |
CAV | CAH | CAU | BR | 179.2° | 179.7° |
FAC | CAV | CAH | CAU | 179.5° | 179.7° |
FAC | CAV | CAH | H25 | 0.5° | 0.0° |
CAH | CAU | CAE | H24 | 179.3° | 180.0° |
BR | CAU | CAE | H24 | 0.9° | 0.0° |
BR | CAU | CAH | H25 | 0.8° | 0.0° |
H1 | CAK | CAM | H3 | 67.0° | 60.9° |
H1 | CAK | CAM | H4 | 51.8° | 59.1° |
H1 | CAK | CBC | H13 | 65.5° | 57.6° |
H2 | CAK | CAM | H3 | 52.6° | 59.2° |
H2 | CAK | CAM | H4 | 171.4° | 179.2° |
H2 | CAK | CBC | H13 | 174.9° | 177.6° |
H6 | CAB | H7 | H8 | 119.9° | 120.0° |
H9 | CAN | CAL | H11 | 68.2° | 59.2° |
H9 | CAN | CAL | H12 | 51.6° | 60.8° |
H10 | CAN | CAL | H11 | 50.7° | 179.2° |
H10 | CAN | CAL | H12 | 170.4° | 59.2° |
H11 | CAL | CBC | H13 | 64.8° | 177.7° |
H12 | CAL | CBC | H13 | 175.5° | 57.6° |
H13 | CBC | CAO | H14 | 76.7° | 65.1° |
H13 | CBC | CAO | H15 | 161.2° | 174.9° |
H17 | CAA | H18 | H19 | 120.0° | 120.0° |
H23 | CAF | CAE | H24 | 0.3° | 0.0° |