7GJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | N7 | sing | 1.35Å | 1.32Å | Aromatic |
C8 | N9 | doub | 1.30Å | 1.34Å | Aromatic |
N7 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
CAJ | CAL | sing | 1.53Å | 1.64Å | |
CAJ | CAI | sing | 1.53Å | 1.58Å | |
N9 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
CAL | CBB | sing | 1.53Å | 1.53Å | |
CAI | CAK | sing | 1.53Å | 1.53Å | |
C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
O6 | C6 | sing | 1.36Å | 1.44Å | |
O6 | CAN | sing | 1.43Å | 1.50Å | |
C4 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
CBB | CAN | sing | 1.53Å | 1.52Å | |
CBB | CAM | sing | 1.53Å | 1.59Å | |
CAK | CAM | sing | 1.53Å | 1.64Å | |
N3 | C2 | doub | 1.32Å | 1.30Å | Aromatic |
N1 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
C2 | N2 | sing | 1.39Å | 1.43Å | |
CAA | NBC | sing | 1.46Å | 1.45Å | |
N2 | CAV | sing | 1.40Å | 1.44Å | |
CAB | NBC | sing | 1.46Å | 1.45Å | |
NBC | CAU | sing | 1.35Å | 1.46Å | |
CAH | CAV | doub | 1.39Å | 1.41Å | Aromatic |
CAH | CAW | sing | 1.40Å | 1.41Å | Aromatic |
CAV | CAE | sing | 1.39Å | 1.40Å | Aromatic |
CAU | CAW | sing | 1.48Å | 1.55Å | |
CAU | OAC | doub | 1.22Å | 1.22Å | |
CAW | CAF | doub | 1.40Å | 1.40Å | Aromatic |
CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
CAF | CAD | sing | 1.38Å | 1.40Å | Aromatic |
C8 | H1 | sing | 1.08Å | 1.08Å | |
N2 | H2 | sing | 0.97Å | 1.00Å | |
CAL | H3 | sing | 1.09Å | 1.10Å | |
CAL | H4 | sing | 1.09Å | 1.10Å | |
CAJ | H5 | sing | 1.09Å | 1.10Å | |
CAJ | H6 | sing | 1.09Å | 1.10Å | |
CAI | H7 | sing | 1.09Å | 1.10Å | |
CAI | H8 | sing | 1.09Å | 1.10Å | |
CAK | H9 | sing | 1.09Å | 1.10Å | |
CAK | H10 | sing | 1.09Å | 1.10Å | |
CAM | H11 | sing | 1.09Å | 1.10Å | |
CAM | H12 | sing | 1.09Å | 1.10Å | |
CBB | H13 | sing | 1.09Å | 1.10Å | |
CAN | H14 | sing | 1.09Å | 1.10Å | |
CAN | H15 | sing | 1.09Å | 1.10Å | |
N7 | H16 | sing | 0.97Å | 1.00Å | |
CAH | H18 | sing | 1.08Å | 1.08Å | |
CAE | H19 | sing | 1.08Å | 1.08Å | |
CAD | H20 | sing | 1.08Å | 1.08Å | |
CAF | H21 | sing | 1.08Å | 1.08Å | |
CAB | H22 | sing | 1.09Å | 1.10Å | |
CAB | H23 | sing | 1.09Å | 1.10Å | |
CAB | H24 | sing | 1.09Å | 1.10Å | |
CAA | H25 | sing | 1.09Å | 1.10Å | |
CAA | H26 | sing | 1.09Å | 1.10Å | |
CAA | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N7 | C8 | N9 | 109.1° | 110.1° |
C8 | N7 | C5 | 108.2° | 107.2° |
N7 | C8 | H1 | 125.4° | 124.9° |
C8 | N7 | H16 | 125.9° | 126.4° |
C8 | N9 | C4 | 109.7° | 109.9° |
N9 | C8 | H1 | 125.5° | 125.0° |
N7 | C5 | C4 | 107.8° | 106.0° |
N7 | C5 | C6 | 133.1° | 135.2° |
C5 | N7 | H16 | 125.9° | 126.5° |
CAL | CAJ | CAI | 110.4° | 109.4° |
CAJ | CAL | CBB | 111.5° | 109.5° |
CAJ | CAL | H3 | 109.0° | 109.5° |
CAJ | CAL | H4 | 109.0° | 109.4° |
CAL | CAJ | H5 | 109.2° | 109.5° |
CAL | CAJ | H6 | 109.3° | 109.4° |
CAJ | CAI | CAK | 109.7° | 109.5° |
CAI | CAJ | H5 | 109.3° | 109.5° |
CAI | CAJ | H6 | 109.2° | 109.5° |
CAJ | CAI | H7 | 109.4° | 109.5° |
CAJ | CAI | H8 | 109.4° | 109.4° |
N9 | C4 | C5 | 105.3° | 106.9° |
N9 | C4 | N3 | 136.9° | 134.4° |
CAL | CBB | CAN | 109.9° | 109.5° |
CAL | CBB | CAM | 113.0° | 109.5° |
CBB | CAL | H3 | 109.0° | 109.5° |
CBB | CAL | H4 | 109.0° | 109.5° |
CAL | CBB | H13 | 108.8° | 109.5° |
CAI | CAK | CAM | 112.9° | 109.4° |
CAK | CAI | H7 | 109.4° | 109.5° |
CAK | CAI | H8 | 109.4° | 109.5° |
CAI | CAK | H9 | 108.6° | 109.5° |
CAI | CAK | H10 | 108.6° | 109.5° |
C4 | C5 | C6 | 119.1° | 118.8° |
C5 | C4 | N3 | 117.8° | 118.7° |
C5 | C6 | O6 | 119.4° | 120.7° |
C5 | C6 | N1 | 118.7° | 118.6° |
C6 | O6 | CAN | 112.6° | 117.0° |
O6 | C6 | N1 | 121.9° | 120.7° |
O6 | CAN | CBB | 110.0° | 109.5° |
O6 | CAN | H14 | 109.3° | 109.5° |
O6 | CAN | H15 | 109.4° | 109.5° |
C4 | N3 | C2 | 122.2° | 120.5° |
C6 | N1 | C2 | 121.2° | 121.1° |
CAN | CBB | CAM | 107.9° | 109.5° |
CAN | CBB | H13 | 109.0° | 109.4° |
CBB | CAN | H14 | 109.3° | 109.5° |
CBB | CAN | H15 | 109.3° | 109.5° |
CBB | CAM | CAK | 116.0° | 109.5° |
CBB | CAM | H11 | 107.8° | 109.5° |
CBB | CAM | H12 | 107.8° | 109.5° |
CAM | CBB | H13 | 108.1° | 109.5° |
CAM | CAK | H9 | 108.6° | 109.5° |
CAM | CAK | H10 | 108.6° | 109.5° |
CAK | CAM | H11 | 107.8° | 109.4° |
CAK | CAM | H12 | 107.8° | 109.5° |
N3 | C2 | N1 | 121.0° | 122.3° |
N3 | C2 | N2 | 116.5° | 118.9° |
N1 | C2 | N2 | 122.5° | 118.8° |
C2 | N2 | CAV | 127.6° | 120.0° |
C2 | N2 | H2 | 116.2° | 120.0° |
CAA | NBC | CAB | 119.0° | 120.0° |
CAA | NBC | CAU | 122.2° | 120.0° |
NBC | CAA | H25 | 109.5° | 109.4° |
NBC | CAA | H26 | 109.4° | 109.5° |
NBC | CAA | H27 | 109.4° | 109.5° |
N2 | CAV | CAH | 123.1° | 120.0° |
N2 | CAV | CAE | 117.4° | 120.0° |
CAV | N2 | H2 | 116.2° | 120.0° |
CAB | NBC | CAU | 118.8° | 120.0° |
NBC | CAB | H22 | 109.5° | 109.5° |
NBC | CAB | H23 | 109.4° | 109.5° |
NBC | CAB | H24 | 109.5° | 109.5° |
NBC | CAU | CAW | 124.1° | 120.0° |
NBC | CAU | OAC | 118.6° | 120.0° |
CAV | CAH | CAW | 120.1° | 119.7° |
CAH | CAV | CAE | 119.5° | 120.0° |
CAV | CAH | H18 | 119.9° | 120.2° |
CAH | CAW | CAU | 121.6° | 120.1° |
CAH | CAW | CAF | 120.1° | 119.8° |
CAW | CAH | H18 | 120.0° | 120.1° |
CAV | CAE | CAD | 120.2° | 120.2° |
CAV | CAE | H19 | 119.9° | 119.9° |
CAW | CAU | OAC | 117.3° | 120.0° |
CAU | CAW | CAF | 118.3° | 120.1° |
CAW | CAF | CAD | 119.8° | 120.0° |
CAW | CAF | H21 | 120.1° | 120.0° |
CAE | CAD | CAF | 120.2° | 120.2° |
CAD | CAE | H19 | 119.9° | 119.9° |
CAE | CAD | H20 | 119.9° | 119.9° |
CAF | CAD | H20 | 119.9° | 119.9° |
CAD | CAF | H21 | 120.0° | 120.0° |
H3 | CAL | H4 | 109.5° | 109.5° |
H5 | CAJ | H6 | 109.5° | 109.5° |
H7 | CAI | H8 | 109.5° | 109.4° |
H9 | CAK | H10 | 109.5° | 109.5° |
H11 | CAM | H12 | 109.5° | 109.5° |
H14 | CAN | H15 | 109.5° | 109.5° |
H22 | CAB | H23 | 109.5° | 109.4° |
H22 | CAB | H24 | 109.5° | 109.4° |
H23 | CAB | H24 | 109.5° | 109.5° |
H25 | CAA | H26 | 109.5° | 109.4° |
H25 | CAA | H27 | 109.5° | 109.4° |
H26 | CAA | H27 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N7 | C8 | N9 | H1 | 180.0° | 179.8° |
C8 | N7 | C5 | H16 | 180.0° | 179.9° |
N7 | C8 | N9 | C4 | 0.7° | 0.3° |
C8 | N7 | C5 | C4 | 0.1° | 0.0° |
C8 | N7 | C5 | C6 | 179.8° | 180.0° |
N9 | C8 | N7 | C5 | 0.5° | 0.1° |
C8 | N9 | C4 | C5 | 0.6° | 0.3° |
C8 | N9 | C4 | N3 | 179.5° | 179.9° |
N9 | C8 | N7 | H16 | 179.5° | 180.0° |
N7 | C5 | C4 | N9 | 0.3° | 0.2° |
N7 | C5 | C4 | C6 | 180.0° | 180.0° |
N7 | C5 | C6 | O6 | 0.1° | 0.0° |
N7 | C5 | C4 | N3 | 179.8° | 180.0° |
N7 | C5 | C6 | N1 | 179.7° | 179.9° |
C5 | N7 | C8 | H1 | 179.5° | 180.0° |
CAL | CAJ | CAI | H5 | 120.1° | 120.1° |
CAL | CAJ | CAI | H6 | 120.2° | 119.9° |
CAJ | CAL | CBB | H3 | 120.3° | 120.0° |
CAJ | CAL | CBB | H4 | 120.3° | 120.0° |
CAL | CAJ | CAI | CAK | 61.7° | 60.0° |
CAJ | CAL | CBB | CAN | 169.5° | 180.0° |
CAJ | CAL | CBB | CAM | 49.0° | 60.0° |
CAJ | CAL | H3 | H4 | 119.1° | 119.9° |
CAL | CAJ | H5 | H6 | 119.6° | 120.0° |
CAL | CAJ | CAI | H7 | 58.3° | 60.1° |
CAL | CAJ | CAI | H8 | 178.2° | 180.0° |
CAJ | CAL | CBB | H13 | 71.2° | 60.1° |
CAI | CAJ | CAL | CBB | 60.4° | 59.9° |
CAJ | CAI | CAK | H7 | 120.1° | 120.0° |
CAJ | CAI | CAK | H8 | 120.0° | 120.0° |
CAJ | CAI | CAK | CAM | 52.8° | 60.0° |
CAI | CAJ | CAL | H3 | 179.3° | 180.0° |
CAI | CAJ | CAL | H4 | 59.9° | 60.1° |
CAI | CAJ | H5 | H6 | 119.6° | 120.0° |
CAJ | CAI | H7 | H8 | 119.9° | 119.9° |
CAJ | CAI | CAK | H9 | 173.3° | 180.0° |
CAJ | CAI | CAK | H10 | 67.7° | 60.0° |
N9 | C4 | C5 | N3 | 180.0° | 179.8° |
N9 | C4 | C5 | C6 | 179.8° | 179.8° |
N9 | C4 | N3 | C2 | 179.3° | 179.8° |
C4 | N9 | C8 | H1 | 179.3° | 179.9° |
CAL | CBB | CAN | O6 | 36.7° | 174.9° |
CAL | CBB | CAN | CAM | 123.6° | 120.0° |
CAL | CBB | CAN | H13 | 119.2° | 120.0° |
CAL | CBB | CAM | H13 | 120.5° | 120.0° |
CAL | CBB | CAM | CAK | 41.2° | 60.0° |
CBB | CAL | H3 | H4 | 119.1° | 120.0° |
CBB | CAL | CAJ | H5 | 179.4° | 180.0° |
CBB | CAL | CAJ | H6 | 59.7° | 60.0° |
CAL | CBB | CAM | H11 | 162.2° | 60.0° |
CAL | CBB | CAM | H12 | 79.7° | 180.0° |
CAL | CBB | CAN | H14 | 156.8° | 55.0° |
CAL | CBB | CAN | H15 | 83.3° | 65.0° |
CAI | CAK | CAM | CBB | 43.4° | 60.0° |
CAI | CAK | CAM | H9 | 120.5° | 120.0° |
CAI | CAK | CAM | H10 | 120.5° | 120.0° |
CAK | CAI | CAJ | H5 | 178.1° | 179.9° |
CAK | CAI | CAJ | H6 | 58.4° | 59.9° |
CAK | CAI | H7 | H8 | 119.9° | 120.0° |
CAI | CAK | H9 | H10 | 118.5° | 120.1° |
CAI | CAK | CAM | H11 | 164.3° | 60.0° |
CAI | CAK | CAM | H12 | 77.6° | 180.0° |
C4 | C5 | C6 | O6 | 180.0° | 180.0° |
C4 | C5 | C6 | N1 | 0.2° | 0.0° |
C5 | C4 | N3 | C2 | 0.6° | 0.0° |
C4 | C5 | N7 | H16 | 179.9° | 179.8° |
C5 | C6 | O6 | N1 | 179.8° | 179.9° |
C5 | C6 | O6 | CAN | 175.2° | 180.0° |
C6 | C5 | C4 | N3 | 0.2° | 0.0° |
C5 | C6 | N1 | C2 | 0.7° | 0.1° |
C6 | C5 | N7 | H16 | 0.2° | 0.2° |
C6 | O6 | CAN | CBB | 158.1° | 180.0° |
O6 | C6 | N1 | C2 | 179.6° | 180.0° |
C6 | O6 | CAN | H14 | 38.1° | 60.1° |
C6 | O6 | CAN | H15 | 81.8° | 59.9° |
CAN | O6 | C6 | N1 | 5.0° | 0.1° |
O6 | CAN | CBB | H14 | 120.1° | 120.0° |
O6 | CAN | CBB | H15 | 120.1° | 120.1° |
O6 | CAN | CBB | CAM | 160.3° | 65.0° |
O6 | CAN | CBB | H13 | 82.5° | 55.0° |
O6 | CAN | H14 | H15 | 119.8° | 120.0° |
C4 | N3 | C2 | N1 | 1.1° | 0.0° |
C4 | N3 | C2 | N2 | 179.7° | 180.0° |
C6 | N1 | C2 | N3 | 1.1° | 0.1° |
C6 | N1 | C2 | N2 | 179.8° | 179.9° |
CAN | CBB | CAM | H13 | 117.8° | 120.0° |
CAN | CBB | CAM | CAK | 162.9° | 180.0° |
CAN | CBB | CAL | H3 | 70.2° | 60.0° |
CAN | CBB | CAL | H4 | 49.2° | 60.0° |
CAN | CBB | CAM | H11 | 76.2° | 60.0° |
CAN | CBB | CAM | H12 | 41.9° | 60.0° |
CBB | CAN | H14 | H15 | 119.7° | 120.0° |
CBB | CAM | CAK | H11 | 121.0° | 120.0° |
CBB | CAM | CAK | H12 | 120.9° | 120.0° |
CAM | CBB | CAL | H3 | 169.3° | 180.0° |
CAM | CBB | CAL | H4 | 71.3° | 60.0° |
CBB | CAM | CAK | H9 | 163.9° | 180.0° |
CBB | CAM | CAK | H10 | 77.1° | 60.0° |
CBB | CAM | H11 | H12 | 117.0° | 120.0° |
CAM | CBB | CAN | H14 | 79.6° | 175.0° |
CAM | CBB | CAN | H15 | 40.2° | 55.0° |
CAM | CAK | CAI | H7 | 67.3° | 60.0° |
CAM | CAK | CAI | H8 | 172.8° | 180.0° |
CAM | CAK | H9 | H10 | 118.4° | 120.0° |
CAK | CAM | H11 | H12 | 117.0° | 120.0° |
CAK | CAM | CBB | H13 | 79.3° | 60.0° |
N3 | C2 | N1 | N2 | 179.2° | 180.0° |
N3 | C2 | N2 | CAV | 173.5° | 6.2° |
N3 | C2 | N2 | H2 | 6.5° | 173.9° |
N1 | C2 | N2 | CAV | 7.3° | 173.8° |
N1 | C2 | N2 | H2 | 172.7° | 6.1° |
C2 | N2 | CAV | H2 | 180.0° | 180.0° |
C2 | N2 | CAV | CAH | 2.6° | 39.1° |
C2 | N2 | CAV | CAE | 177.7° | 141.2° |
CAA | NBC | CAB | CAU | 179.2° | 179.9° |
CAA | NBC | CAU | CAW | 0.4° | 10.6° |
CAA | NBC | CAU | OAC | 179.5° | 169.5° |
CAA | NBC | CAB | H22 | 180.0° | 90.0° |
CAA | NBC | CAB | H23 | 60.0° | 30.0° |
CAA | NBC | CAB | H24 | 60.0° | 150.1° |
NBC | CAA | H25 | H26 | 120.0° | 120.0° |
NBC | CAA | H25 | H27 | 120.0° | 120.0° |
NBC | CAA | H26 | H27 | 120.0° | 120.1° |
N2 | CAV | CAH | CAE | 179.7° | 179.7° |
N2 | CAV | CAH | CAW | 179.3° | 180.0° |
N2 | CAV | CAE | CAD | 179.6° | 180.0° |
N2 | CAV | CAH | H18 | 0.7° | 0.1° |
N2 | CAV | CAE | H19 | 0.4° | 0.0° |
CAB | NBC | CAU | CAW | 179.6° | 169.5° |
CAB | NBC | CAU | OAC | 0.3° | 10.5° |
NBC | CAB | H22 | H23 | 120.0° | 120.0° |
NBC | CAB | H22 | H24 | 120.0° | 120.0° |
NBC | CAB | H23 | H24 | 119.9° | 120.0° |
CAB | NBC | CAA | H25 | 180.0° | 127.6° |
CAB | NBC | CAA | H26 | 60.0° | 7.7° |
CAB | NBC | CAA | H27 | 60.0° | 112.4° |
NBC | CAU | CAW | CAH | 58.6° | 158.0° |
NBC | CAU | CAW | OAC | 179.9° | 180.0° |
NBC | CAU | CAW | CAF | 123.3° | 22.0° |
CAU | NBC | CAB | H22 | 0.8° | 90.0° |
CAU | NBC | CAB | H23 | 119.2° | 150.1° |
CAU | NBC | CAB | H24 | 120.8° | 30.0° |
CAU | NBC | CAA | H25 | 0.9° | 52.4° |
CAU | NBC | CAA | H26 | 120.9° | 172.4° |
CAU | NBC | CAA | H27 | 119.2° | 67.5° |
CAV | CAH | CAW | H18 | 180.0° | 179.9° |
CAV | CAH | CAW | CAU | 179.5° | 180.0° |
CAV | CAH | CAW | CAF | 1.4° | 0.0° |
CAH | CAV | CAE | CAD | 0.1° | 0.3° |
CAH | CAV | N2 | H2 | 177.4° | 140.8° |
CAH | CAV | CAE | H19 | 179.9° | 179.7° |
CAW | CAH | CAV | CAE | 1.0° | 0.3° |
CAH | CAW | CAU | CAF | 178.1° | 180.0° |
CAH | CAW | CAU | OAC | 121.6° | 21.9° |
CAH | CAW | CAF | CAD | 0.7° | 0.2° |
CAH | CAW | CAF | H21 | 179.2° | 179.9° |
CAV | CAE | CAD | H19 | 180.0° | 180.0° |
CAV | CAE | CAD | CAF | 0.8° | 0.0° |
CAE | CAV | N2 | H2 | 2.4° | 38.9° |
CAE | CAV | CAH | H18 | 179.0° | 179.8° |
CAV | CAE | CAD | H20 | 179.2° | 180.0° |
CAU | CAW | CAF | CAD | 178.9° | 179.7° |
CAU | CAW | CAH | H18 | 0.5° | 0.1° |
CAU | CAW | CAF | H21 | 1.1° | 0.1° |
OAC | CAU | CAW | CAF | 56.5° | 158.1° |
CAW | CAF | CAD | CAE | 0.4° | 0.3° |
CAW | CAF | CAD | H21 | 180.0° | 179.7° |
CAF | CAW | CAH | H18 | 178.6° | 179.9° |
CAW | CAF | CAD | H20 | 179.6° | 179.7° |
CAE | CAD | CAF | H20 | 180.0° | 180.0° |
CAE | CAD | CAF | H21 | 179.7° | 180.0° |
CAF | CAD | CAE | H19 | 179.2° | 180.0° |
H1 | C8 | N7 | H16 | 0.5° | 0.2° |
H3 | CAL | CAJ | H5 | 59.1° | 60.0° |
H3 | CAL | CAJ | H6 | 60.6° | 60.0° |
H3 | CAL | CBB | H13 | 49.1° | 59.9° |
H4 | CAL | CAJ | H5 | 60.3° | 60.0° |
H4 | CAL | CAJ | H6 | 180.0° | 180.0° |
H4 | CAL | CBB | H13 | 168.5° | 180.0° |
H5 | CAJ | CAI | H7 | 61.8° | 60.0° |
H5 | CAJ | CAI | H8 | 58.1° | 59.9° |
H6 | CAJ | CAI | H7 | 178.4° | 180.0° |
H6 | CAJ | CAI | H8 | 61.6° | 60.1° |
H7 | CAI | CAK | H9 | 53.2° | 60.0° |
H7 | CAI | CAK | H10 | 172.2° | 180.0° |
H8 | CAI | CAK | H9 | 66.7° | 60.0° |
H8 | CAI | CAK | H10 | 52.3° | 60.0° |
H9 | CAK | CAM | H11 | 75.2° | 60.0° |
H9 | CAK | CAM | H12 | 42.9° | 60.0° |
H10 | CAK | CAM | H11 | 43.8° | 180.0° |
H10 | CAK | CAM | H12 | 161.9° | 60.0° |
H11 | CAM | CBB | H13 | 41.6° | NaN° |
H12 | CAM | CBB | H13 | 159.8° | 60.0° |
H13 | CBB | CAN | H14 | 37.6° | 65.0° |
H13 | CBB | CAN | H15 | 157.5° | 175.0° |
H19 | CAE | CAD | H20 | 0.8° | 0.0° |
H20 | CAD | CAF | H21 | 0.3° | 0.1° |
H22 | CAB | H23 | H24 | 120.0° | 120.0° |
H25 | CAA | H26 | H27 | 120.0° | 119.9° |