X9G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAH | CAI | doub | 1.38Å | 1.40Å | Aromatic |
CAH | CAT | sing | 1.39Å | 1.39Å | Aromatic |
CAI | CBA | sing | 1.39Å | 1.34Å | Aromatic |
NAR | CAT | sing | 1.40Å | 1.36Å | |
NAR | C2 | sing | 1.39Å | 1.35Å | |
CAT | CAJ | doub | 1.38Å | 1.42Å | Aromatic |
CAC | NBD | sing | 1.46Å | 1.49Å | |
N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
CBA | NBD | sing | 1.38Å | 1.34Å | Aromatic |
CBA | CAZ | doub | 1.41Å | 1.35Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
NBD | CAU | sing | 1.37Å | 1.32Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
CAJ | CAZ | sing | 1.40Å | 1.35Å | Aromatic |
CAZ | CAW | sing | 1.47Å | 1.34Å | Aromatic |
N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
CAU | CAW | doub | 1.34Å | 1.32Å | Aromatic |
CAU | CAB | sing | 1.51Å | 1.53Å | |
C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
CAW | CL1 | sing | 1.74Å | 1.72Å | |
C4 | NBE | sing | 1.40Å | 1.35Å | |
NBE | CAK | sing | 1.36Å | 1.34Å | Aromatic |
NBE | NAQ | sing | 1.40Å | 1.26Å | Aromatic |
CAK | CAV | doub | 1.35Å | 1.33Å | Aromatic |
NAQ | CAS | doub | 1.31Å | 1.33Å | Aromatic |
CAV | CAS | sing | 1.40Å | 1.33Å | Aromatic |
CAV | CAL | sing | 1.51Å | 1.56Å | |
CAS | CAA | sing | 1.51Å | 1.53Å | |
CAL | NBC | sing | 1.47Å | 1.48Å | |
CAN | NBC | sing | 1.48Å | 1.49Å | |
CAN | CBB | sing | 1.54Å | 1.51Å | |
NBC | CAM | sing | 1.48Å | 1.49Å | |
OAD | CBB | sing | 1.43Å | 1.45Å | |
CBB | CAM | sing | 1.54Å | 1.54Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
CAM | H3 | sing | 1.09Å | 1.10Å | |
CAM | H4 | sing | 1.09Å | 1.10Å | |
CBB | H5 | sing | 1.09Å | 1.10Å | |
OAD | H6 | sing | 0.97Å | 0.95Å | |
CAN | H7 | sing | 1.09Å | 1.10Å | |
CAN | H8 | sing | 1.09Å | 1.10Å | |
CAL | H10 | sing | 1.09Å | 1.10Å | |
CAL | H11 | sing | 1.09Å | 1.10Å | |
CAK | H12 | sing | 1.08Å | 1.08Å | |
CAA | H13 | sing | 1.09Å | 1.10Å | |
CAA | H14 | sing | 1.09Å | 1.10Å | |
CAA | H15 | sing | 1.09Å | 1.10Å | |
NAR | H16 | sing | 0.97Å | 1.00Å | |
CAJ | H17 | sing | 1.08Å | 1.08Å | |
CAB | H18 | sing | 1.09Å | 1.10Å | |
CAB | H19 | sing | 1.09Å | 1.10Å | |
CAB | H20 | sing | 1.09Å | 1.10Å | |
CAC | H21 | sing | 1.09Å | 1.10Å | |
CAC | H22 | sing | 1.09Å | 1.10Å | |
CAC | H23 | sing | 1.09Å | 1.10Å | |
CAI | 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) |
CAI | CAH | CAT | 120.2° | 120.6° |
CAH | CAI | CBA | 121.3° | 120.0° |
CAH | CAI | H24 | 119.3° | 120.0° |
CAI | CAH | H25 | 119.9° | 119.7° |
CAH | CAT | NAR | 115.4° | 119.9° |
CAH | CAT | CAJ | 115.7° | 120.2° |
CAT | CAH | H25 | 119.9° | 119.7° |
CAI | CBA | NBD | 130.9° | 133.3° |
CAI | CBA | CAZ | 119.9° | 119.5° |
CBA | CAI | H24 | 119.3° | 120.0° |
CAT | NAR | C2 | 125.4° | 120.0° |
NAR | CAT | CAJ | 128.9° | 119.9° |
CAT | NAR | H16 | 117.3° | 120.0° |
NAR | C2 | N1 | 117.3° | 119.2° |
NAR | C2 | N3 | 124.6° | 119.2° |
C2 | NAR | H16 | 117.3° | 120.0° |
CAT | CAJ | CAZ | 121.6° | 119.6° |
CAT | CAJ | H17 | 119.2° | 120.2° |
CAC | NBD | CBA | 125.8° | 125.1° |
CAC | NBD | CAU | 127.2° | 125.1° |
NBD | CAC | H21 | 109.5° | 109.5° |
NBD | CAC | H22 | 109.5° | 109.5° |
NBD | CAC | H23 | 109.5° | 109.5° |
C2 | N1 | C6 | 120.7° | 120.9° |
N1 | C2 | N3 | 118.1° | 121.7° |
N1 | C6 | C5 | 120.0° | 119.3° |
N1 | C6 | H2 | 120.0° | 120.4° |
NBD | CBA | CAZ | 109.2° | 107.2° |
CBA | NBD | CAU | 107.1° | 109.8° |
CBA | CAZ | CAJ | 121.3° | 120.0° |
CBA | CAZ | CAW | 105.8° | 106.1° |
C2 | N3 | C4 | 124.6° | 120.6° |
NBD | CAU | CAW | 108.6° | 109.9° |
NBD | CAU | CAB | 124.9° | 125.0° |
C6 | C5 | C4 | 118.6° | 118.5° |
C6 | C5 | H1 | 120.7° | 120.7° |
C5 | C6 | H2 | 120.0° | 120.4° |
CAJ | CAZ | CAW | 132.9° | 133.9° |
CAZ | CAJ | H17 | 119.2° | 120.2° |
CAZ | CAW | CAU | 109.2° | 107.0° |
CAZ | CAW | CL1 | 126.2° | 126.5° |
N3 | C4 | C5 | 118.0° | 119.0° |
N3 | C4 | NBE | 120.5° | 120.5° |
CAW | CAU | CAB | 126.5° | 125.1° |
CAU | CAW | CL1 | 124.5° | 126.5° |
CAU | CAB | H18 | 109.5° | 109.5° |
CAU | CAB | H19 | 109.5° | 109.5° |
CAU | CAB | H20 | 109.5° | 109.5° |
C5 | C4 | NBE | 121.4° | 120.5° |
C4 | C5 | H1 | 120.7° | 120.7° |
C4 | NBE | CAK | 124.9° | 126.1° |
C4 | NBE | NAQ | 126.6° | 126.1° |
CAK | NBE | NAQ | 108.4° | 107.8° |
NBE | CAK | CAV | 108.1° | 107.6° |
NBE | CAK | H12 | 125.9° | 126.2° |
NBE | NAQ | CAS | 109.4° | 108.2° |
CAK | CAV | CAS | 106.0° | 108.0° |
CAK | CAV | CAL | 125.4° | 126.0° |
CAV | CAK | H12 | 125.9° | 126.2° |
NAQ | CAS | CAV | 108.0° | 108.4° |
NAQ | CAS | CAA | 124.1° | 125.8° |
CAS | CAV | CAL | 128.5° | 126.0° |
CAV | CAS | CAA | 127.9° | 125.8° |
CAV | CAL | NBC | 116.8° | 109.4° |
CAV | CAL | H10 | 107.6° | 109.5° |
CAV | CAL | H11 | 107.6° | 109.5° |
CAS | CAA | H13 | 109.5° | 109.4° |
CAS | CAA | H14 | 109.5° | 109.5° |
CAS | CAA | H15 | 109.5° | 109.5° |
CAL | NBC | CAN | 123.0° | 111.0° |
CAL | NBC | CAM | 117.5° | 111.1° |
NBC | CAL | H10 | 107.6° | 109.5° |
NBC | CAL | H11 | 107.6° | 109.4° |
NBC | CAN | CBB | 86.4° | 86.2° |
CAN | NBC | CAM | 91.0° | 90.6° |
NBC | CAN | H7 | 114.9° | 113.8° |
NBC | CAN | H8 | 114.9° | 113.7° |
CAN | CBB | OAD | 111.5° | 113.8° |
CAN | CBB | CAM | 88.5° | 86.3° |
CAN | CBB | H5 | 114.1° | 113.7° |
CBB | CAN | H7 | 114.9° | 113.7° |
CBB | CAN | H8 | 114.9° | 113.9° |
NBC | CAM | CBB | 85.1° | 86.3° |
NBC | CAM | H3 | 115.2° | 113.7° |
NBC | CAM | H4 | 115.2° | 113.8° |
OAD | CBB | CAM | 111.2° | 113.7° |
OAD | CBB | H5 | 115.1° | 113.0° |
CBB | OAD | H6 | 109.5° | 114.0° |
CBB | CAM | H3 | 115.1° | 113.8° |
CBB | CAM | H4 | 115.2° | 113.8° |
CAM | CBB | H5 | 113.6° | 113.8° |
H3 | CAM | H4 | 109.5° | 112.9° |
H7 | CAN | H8 | 109.5° | 113.0° |
H10 | CAL | H11 | 109.5° | 109.5° |
H13 | CAA | H14 | 109.5° | 109.5° |
H13 | CAA | H15 | 109.5° | 109.5° |
H14 | CAA | H15 | 109.4° | 109.4° |
H18 | CAB | H19 | 109.5° | 109.5° |
H18 | CAB | H20 | 109.4° | 109.4° |
H19 | CAB | H20 | 109.5° | 109.5° |
H21 | CAC | H22 | 109.5° | 109.5° |
H21 | CAC | H23 | 109.5° | 109.4° |
H22 | CAC | H23 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAI | CAH | CAT | H25 | 180.0° | 179.5° |
CAH | CAI | CBA | H24 | 180.0° | 179.8° |
CAI | CAH | CAT | NAR | 179.5° | 179.7° |
CAI | CAH | CAT | CAJ | 0.6° | 0.5° |
CAH | CAI | CBA | NBD | 179.9° | 179.7° |
CAH | CAI | CBA | CAZ | 0.3° | 0.2° |
CAT | CAH | CAI | CBA | 0.6° | 0.5° |
CAH | CAT | NAR | CAJ | 178.8° | 179.8° |
CAH | CAT | NAR | C2 | 170.9° | 33.9° |
CAH | CAT | CAJ | CAZ | 0.3° | 0.2° |
CAH | CAT | NAR | H16 | 9.1° | 146.0° |
CAH | CAT | CAJ | H17 | 179.7° | 179.8° |
CAT | CAH | CAI | H24 | 179.4° | 179.7° |
CAI | CBA | NBD | CAC | 0.3° | 0.0° |
CAI | CBA | NBD | CAZ | 179.8° | 179.9° |
CAI | CBA | NBD | CAU | 180.0° | 180.0° |
CAI | CBA | CAZ | CAJ | 0.0° | 0.1° |
CAI | CBA | CAZ | CAW | 180.0° | 180.0° |
CBA | CAI | CAH | H25 | 179.4° | 180.0° |
CAT | NAR | C2 | H16 | 180.0° | 179.9° |
CAT | NAR | C2 | N1 | 169.3° | 5.6° |
CAT | NAR | C2 | N3 | 11.3° | 174.7° |
NAR | CAT | CAJ | CAZ | 179.0° | 180.0° |
NAR | CAT | CAJ | H17 | 1.0° | 0.1° |
NAR | CAT | CAH | H25 | 0.5° | 0.3° |
C2 | NAR | CAT | CAJ | 10.3° | 146.3° |
NAR | C2 | N1 | N3 | 179.5° | 179.8° |
NAR | C2 | N1 | C6 | 179.9° | 180.0° |
NAR | C2 | N3 | C4 | 178.8° | 179.7° |
CAT | CAJ | CAZ | CBA | 0.0° | 0.1° |
CAT | CAJ | CAZ | H17 | 180.0° | 179.9° |
CAT | CAJ | CAZ | CAW | 179.9° | 180.0° |
CAJ | CAT | NAR | H16 | 169.7° | 33.8° |
CAJ | CAT | CAH | H25 | 179.5° | 179.9° |
CAC | NBD | CBA | CAU | 179.6° | 180.0° |
CAC | NBD | CBA | CAZ | 179.5° | 180.0° |
CAC | NBD | CAU | CAW | 179.5° | 180.0° |
CAC | NBD | CAU | CAB | 0.3° | 0.1° |
NBD | CAC | H21 | H22 | 120.0° | 120.0° |
NBD | CAC | H21 | H23 | 120.0° | 120.0° |
NBD | CAC | H22 | H23 | 120.0° | 120.0° |
C2 | N1 | C6 | C5 | 0.6° | 0.0° |
N1 | C2 | N3 | C4 | 0.6° | 0.5° |
C2 | N1 | C6 | H2 | 179.4° | 180.0° |
N1 | C2 | NAR | H16 | 10.7° | 174.5° |
C6 | N1 | C2 | N3 | 0.5° | 0.2° |
N1 | C6 | C5 | H2 | 180.0° | 180.0° |
N1 | C6 | C5 | C4 | 0.4° | 0.0° |
N1 | C6 | C5 | H1 | 179.6° | 180.0° |
NBD | CBA | CAZ | CAJ | 179.8° | 180.0° |
NBD | CBA | CAZ | CAW | 0.1° | 0.1° |
CBA | NBD | CAU | CAW | 0.1° | 0.0° |
CBA | NBD | CAU | CAB | 179.9° | 180.0° |
CBA | NBD | CAC | H21 | 180.0° | 90.0° |
CBA | NBD | CAC | H22 | 60.0° | 30.0° |
CBA | NBD | CAC | H23 | 60.0° | 150.0° |
NBD | CBA | CAI | H24 | 0.1° | 0.1° |
CAZ | CBA | NBD | CAU | 0.1° | 0.1° |
CBA | CAZ | CAJ | CAW | 179.9° | 179.9° |
CBA | CAZ | CAW | CAU | 0.0° | 0.0° |
CBA | CAZ | CAW | CL1 | 179.7° | 180.0° |
CBA | CAZ | CAJ | H17 | 180.0° | 180.0° |
CAZ | CBA | CAI | H24 | 179.7° | 180.0° |
C2 | N3 | C4 | C5 | 1.5° | 0.5° |
C2 | N3 | C4 | NBE | 178.2° | 179.8° |
N3 | C2 | NAR | H16 | 168.7° | 5.3° |
NBD | CAU | CAW | CAZ | 0.1° | 0.0° |
NBD | CAU | CAW | CAB | 179.8° | 179.9° |
NBD | CAU | CAW | CL1 | 179.8° | 179.9° |
NBD | CAU | CAB | H18 | 89.9° | 90.0° |
NBD | CAU | CAB | H19 | 150.1° | 30.1° |
NBD | CAU | CAB | H20 | 30.1° | 150.0° |
CAU | NBD | CAC | H21 | 0.4° | 90.0° |
CAU | NBD | CAC | H22 | 120.4° | 150.0° |
CAU | NBD | CAC | H23 | 119.6° | 30.0° |
C6 | C5 | C4 | N3 | 1.4° | 0.2° |
C6 | C5 | C4 | H1 | 180.0° | 180.0° |
C6 | C5 | C4 | NBE | 178.0° | 180.0° |
CAJ | CAZ | CAW | CAU | 179.9° | 179.9° |
CAJ | CAZ | CAW | CL1 | 0.4° | 0.1° |
CAZ | CAW | CAU | CL1 | 179.8° | 179.9° |
CAZ | CAW | CAU | CAB | 179.8° | 179.9° |
CAW | CAZ | CAJ | H17 | 0.1° | 0.1° |
N3 | C4 | C5 | NBE | 176.7° | 179.7° |
N3 | C4 | NBE | CAK | 11.7° | 0.2° |
N3 | C4 | NBE | NAQ | 171.3° | 179.4° |
N3 | C4 | C5 | H1 | 178.6° | 179.8° |
CAW | CAU | CAB | H18 | 89.9° | 90.0° |
CAW | CAU | CAB | H19 | 30.1° | 150.0° |
CAW | CAU | CAB | H20 | 150.2° | 30.0° |
CAB | CAU | CAW | CL1 | 0.4° | 0.0° |
CAU | CAB | H18 | H19 | 120.0° | 120.0° |
CAU | CAB | H18 | H20 | 120.0° | 120.0° |
CAU | CAB | H19 | H20 | 120.0° | 120.0° |
C5 | C4 | NBE | CAK | 164.9° | 180.0° |
C5 | C4 | NBE | NAQ | 12.1° | 0.3° |
C4 | C5 | C6 | H2 | 179.6° | 180.0° |
C4 | NBE | CAK | NAQ | 177.5° | 179.7° |
C4 | NBE | CAK | CAV | 177.3° | 180.0° |
C4 | NBE | NAQ | CAS | 178.3° | 179.9° |
NBE | C4 | C5 | H1 | 2.0° | 0.0° |
C4 | NBE | CAK | H12 | 2.8° | 0.0° |
NBE | CAK | CAV | H12 | 180.0° | 180.0° |
CAK | NBE | NAQ | CAS | 0.8° | 0.4° |
NBE | CAK | CAV | CAS | 1.2° | 0.0° |
NBE | CAK | CAV | CAL | 177.6° | 179.7° |
NAQ | NBE | CAK | CAV | 0.3° | 0.3° |
NBE | NAQ | CAS | CAV | 1.6° | 0.4° |
NBE | NAQ | CAS | CAA | 178.9° | 179.6° |
NAQ | NBE | CAK | H12 | 179.7° | 179.7° |
CAK | CAV | CAS | NAQ | 1.7° | 0.2° |
CAK | CAV | CAS | CAL | 176.3° | 179.7° |
CAK | CAV | CAS | CAA | 178.8° | 179.8° |
CAK | CAV | CAL | NBC | 51.3° | 99.7° |
CAK | CAV | CAL | H10 | 172.4° | 140.3° |
CAK | CAV | CAL | H11 | 69.8° | 20.3° |
NAQ | CAS | CAV | CAA | 179.5° | 180.0° |
NAQ | CAS | CAV | CAL | 177.9° | 180.0° |
NAQ | CAS | CAA | H13 | 0.0° | 90.0° |
NAQ | CAS | CAA | H14 | 120.0° | 30.0° |
NAQ | CAS | CAA | H15 | 120.0° | 150.0° |
CAS | CAV | CAL | NBC | 133.1° | 80.0° |
CAS | CAV | CAL | H10 | 12.0° | 40.0° |
CAS | CAV | CAL | H11 | 105.9° | 160.0° |
CAS | CAV | CAK | H12 | 178.8° | 180.0° |
CAV | CAS | CAA | H13 | 179.4° | 90.0° |
CAV | CAS | CAA | H14 | 60.5° | 150.0° |
CAV | CAS | CAA | H15 | 59.4° | 30.0° |
CAL | CAV | CAS | CAA | 2.6° | 0.0° |
CAV | CAL | NBC | H10 | 121.1° | 120.0° |
CAV | CAL | NBC | H11 | 121.0° | 120.0° |
CAV | CAL | NBC | CAN | 2.3° | 170.0° |
CAV | CAL | NBC | CAM | 113.5° | 90.7° |
CAV | CAL | H10 | H11 | 116.6° | 120.1° |
CAL | CAV | CAK | H12 | 2.4° | 0.3° |
CAS | CAA | H13 | H14 | 120.0° | 120.0° |
CAS | CAA | H13 | H15 | 120.0° | 120.0° |
CAS | CAA | H14 | H15 | 120.0° | 120.0° |
CAL | NBC | CAN | CAM | 124.2° | 113.0° |
CAL | NBC | CAN | CBB | 147.1° | 137.6° |
CAL | NBC | CAM | CBB | 151.0° | 137.4° |
CAL | NBC | CAM | H3 | 35.5° | 108.2° |
CAL | NBC | CAM | H4 | 93.4° | 23.0° |
CAL | NBC | CAN | H7 | 97.1° | 23.3° |
CAL | NBC | CAN | H8 | 31.2° | 108.0° |
NBC | CAL | H10 | H11 | 116.7° | 120.0° |
NBC | CAN | CBB | H7 | 115.8° | 114.4° |
NBC | CAN | CBB | H8 | 115.8° | 114.3° |
NBC | CAN | CBB | OAD | 90.1° | 90.7° |
NBC | CAN | CBB | CAM | 22.2° | 23.7° |
CAN | NBC | CAM | H3 | 93.1° | 139.0° |
CAN | NBC | CAM | H4 | 138.0° | 89.8° |
NBC | CAN | CBB | H5 | 137.5° | 138.0° |
NBC | CAN | H7 | H8 | 131.0° | 131.6° |
CAN | NBC | CAL | H10 | 118.8° | 70.0° |
CAN | NBC | CAL | H11 | 123.4° | 50.0° |
CAN | CBB | OAD | CAM | 97.1° | 96.8° |
CAN | CBB | OAD | H5 | 131.9° | 131.6° |
CAN | CBB | CAM | H5 | 115.8° | 114.3° |
CAN | CBB | CAM | H3 | 93.5° | 138.0° |
CAN | CBB | CAM | H4 | 137.7° | 90.7° |
CAN | CBB | OAD | H6 | 180.0° | 83.3° |
CBB | CAN | H7 | H8 | 131.0° | 131.8° |
NBC | CAM | CBB | OAD | 90.4° | 90.7° |
NBC | CAM | CBB | H3 | 115.6° | 114.4° |
NBC | CAM | CBB | H4 | 115.5° | 114.4° |
NBC | CAM | H3 | H4 | 131.7° | 131.6° |
NBC | CAM | CBB | H5 | 137.9° | 138.0° |
CAM | NBC | CAN | H7 | 138.7° | 89.7° |
CAM | NBC | CAN | H8 | 93.0° | 139.1° |
CAM | NBC | CAL | H10 | 7.6° | 29.3° |
CAM | NBC | CAL | H11 | 125.4° | 149.3° |
OAD | CBB | CAM | H5 | 131.7° | 131.3° |
OAD | CBB | CAM | H3 | 154.0° | 23.6° |
OAD | CBB | CAM | H4 | 25.2° | 154.9° |
OAD | CBB | CAN | H7 | 25.7° | 154.9° |
OAD | CBB | CAN | H8 | 154.1° | 23.6° |
CBB | CAM | H3 | H4 | 131.6° | 131.7° |
CAM | CBB | OAD | H6 | 82.9° | 180.0° |
CAM | CBB | CAN | H7 | 138.0° | 90.7° |
CAM | CBB | CAN | H8 | 93.6° | 137.9° |
H1 | C5 | C6 | H2 | 0.4° | 0.0° |
H3 | CAM | CBB | H5 | 22.3° | 107.6° |
H4 | CAM | CBB | H5 | 106.6° | 23.6° |
H5 | CBB | OAD | H6 | 48.1° | 48.3° |
H5 | CBB | CAN | H7 | 106.7° | 23.7° |
H5 | CBB | CAN | H8 | 21.7° | 107.7° |
H13 | CAA | H14 | H15 | 120.0° | 120.1° |
H18 | CAB | H19 | H20 | 120.0° | 120.0° |
H21 | CAC | H22 | H23 | 120.0° | 119.9° |
H24 | CAI | CAH | H25 | 0.6° | 0.3° |