JS2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.38Å | |
O2 | C2 | sing | 1.43Å | 1.41Å | |
C1 | O4 | sing | 1.44Å | 1.43Å | |
C1 | C2 | sing | 1.55Å | 1.54Å | |
O4 | C4 | sing | 1.44Å | 1.42Å | |
O3 | C3 | sing | 1.43Å | 1.47Å | |
C2 | C3 | sing | 1.55Å | 1.49Å | |
C3 | C4 | sing | 1.54Å | 1.57Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
CAN | N9 | sing | 1.47Å | 1.51Å | |
CAN | CAL | sing | 1.53Å | 1.56Å | |
NAA | C8 | sing | 1.38Å | 1.33Å | |
N9 | C8 | sing | 1.37Å | 1.34Å | Aromatic |
N9 | C4A | sing | 1.37Å | 1.31Å | Aromatic |
C8 | N7 | doub | 1.31Å | 1.34Å | Aromatic |
O5 | C5 | sing | 1.43Å | 1.45Å | |
O5 | PBG | sing | 1.61Å | 1.65Å | |
CAL | CAK | sing | 1.53Å | 1.57Å | |
C4A | N3 | sing | 1.34Å | 1.35Å | |
C4A | C5A | doub | 1.40Å | 1.35Å | Aromatic |
OAD | PBG | doub | 1.48Å | 1.50Å | |
N3 | C2A | doub | 1.30Å | 1.39Å | |
N7 | C5A | sing | 1.36Å | 1.34Å | Aromatic |
OAV | PBG | sing | 1.61Å | 1.64Å | |
OAV | PBF | sing | 1.61Å | 1.61Å | |
PBG | OAI | sing | 1.61Å | 1.71Å | |
C5A | C6 | sing | 1.42Å | 1.34Å | |
CAK | CAM | sing | 1.53Å | 1.54Å | |
C2A | N1 | sing | 1.36Å | 1.32Å | |
OAC | PBF | doub | 1.48Å | 1.49Å | |
C6 | N1 | sing | 1.35Å | 1.42Å | |
C6 | O6 | doub | 1.22Å | 1.22Å | |
PBF | OAS | sing | 1.61Å | 1.72Å | |
PBF | OAH | sing | 1.61Å | 1.54Å | |
CAM | OAS | sing | 1.43Å | 1.44Å | |
C2A | H1A | sing | 1.08Å | 1.08Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
OAI | H11 | sing | 0.97Å | 0.95Å | |
OAH | H12 | sing | 0.97Å | 0.95Å | |
CAM | H13 | sing | 1.09Å | 1.10Å | |
CAM | H14 | sing | 1.09Å | 1.10Å | |
CAK | H15 | sing | 1.09Å | 1.10Å | |
CAK | H16 | sing | 1.09Å | 1.10Å | |
CAL | H17 | sing | 1.09Å | 1.10Å | |
CAL | H18 | sing | 1.09Å | 1.10Å | |
CAN | H19 | sing | 1.09Å | 1.10Å | |
CAN | H20 | sing | 1.09Å | 1.10Å | |
NAA | H22 | sing | 0.97Å | 1.00Å | |
NAA | H23 | sing | 0.97Å | 1.00Å | |
N1 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O4 | 101.8° | 110.6° |
O1 | C1 | C2 | 106.7° | 110.6° |
O1 | C1 | H1 | 114.0° | 110.7° |
C1 | O1 | HO1 | 109.5° | 114.0° |
O2 | C2 | C1 | 108.3° | 110.9° |
O2 | C2 | C3 | 108.7° | 110.9° |
O2 | C2 | H2 | 113.0° | 110.8° |
C2 | O2 | HO2 | 109.5° | 114.0° |
O4 | C1 | C2 | 109.4° | 103.5° |
C1 | O4 | C4 | 107.7° | 106.9° |
O4 | C1 | H1 | 113.1° | 110.6° |
C1 | C2 | C3 | 103.7° | 102.1° |
C1 | C2 | H2 | 111.1° | 110.9° |
C2 | C1 | H1 | 111.3° | 110.6° |
O4 | C4 | C3 | 104.8° | 107.3° |
O4 | C4 | C5 | 109.4° | 109.9° |
O4 | C4 | H4 | 112.0° | 109.9° |
O3 | C3 | C2 | 110.9° | 110.5° |
O3 | C3 | C4 | 113.5° | 110.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O3 | C3 | H3 | 110.1° | 110.4° |
C2 | C3 | C4 | 103.5° | 104.2° |
C2 | C3 | H3 | 109.8° | 110.6° |
C3 | C2 | H2 | 111.7° | 110.9° |
C3 | C4 | C5 | 110.0° | 109.9° |
C4 | C3 | H3 | 108.8° | 110.4° |
C3 | C4 | H4 | 109.9° | 109.9° |
C4 | C5 | O5 | 106.2° | 109.4° |
C5 | C4 | H4 | 110.5° | 110.0° |
C4 | C5 | H51 | 110.3° | 109.5° |
C4 | C5 | H52 | 110.3° | 109.4° |
N9 | CAN | CAL | 111.3° | 109.5° |
CAN | N9 | C8 | 134.5° | 126.3° |
CAN | N9 | C4A | 118.9° | 126.2° |
N9 | CAN | H19 | 109.0° | 109.4° |
N9 | CAN | H20 | 109.0° | 109.5° |
CAN | CAL | CAK | 113.5° | 109.5° |
CAN | CAL | H17 | 108.4° | 109.4° |
CAN | CAL | H18 | 108.4° | 109.5° |
CAL | CAN | H19 | 109.0° | 109.5° |
CAL | CAN | H20 | 109.0° | 109.5° |
NAA | C8 | N9 | 124.1° | 125.2° |
NAA | C8 | N7 | 124.7° | 125.2° |
C8 | NAA | H22 | 109.5° | 120.0° |
C8 | NAA | H23 | 109.5° | 120.1° |
C8 | N9 | C4A | 106.5° | 107.5° |
N9 | C8 | N7 | 111.2° | 109.6° |
N9 | C4A | N3 | 129.2° | 134.2° |
N9 | C4A | C5A | 108.6° | 106.2° |
C8 | N7 | C5A | 104.5° | 109.3° |
C5 | O5 | PBG | 125.2° | 123.0° |
O5 | C5 | H51 | 110.3° | 109.5° |
O5 | C5 | H52 | 110.3° | 109.5° |
O5 | PBG | OAD | 109.5° | 109.5° |
O5 | PBG | OAV | 103.9° | 109.4° |
O5 | PBG | OAI | 109.4° | 109.5° |
CAL | CAK | CAM | 111.4° | 109.5° |
CAL | CAK | H15 | 109.0° | 109.5° |
CAL | CAK | H16 | 109.0° | 109.5° |
CAK | CAL | H17 | 108.5° | 109.5° |
CAK | CAL | H18 | 108.5° | 109.5° |
N3 | C4A | C5A | 122.2° | 119.6° |
C4A | N3 | C2A | 120.5° | 121.2° |
C4A | C5A | N7 | 109.2° | 107.4° |
C4A | C5A | C6 | 118.2° | 118.4° |
OAD | PBG | OAV | 114.1° | 109.5° |
OAD | PBG | OAI | 116.3° | 109.5° |
N3 | C2A | N1 | 118.0° | 122.2° |
N3 | C2A | H1A | 121.0° | 118.9° |
N7 | C5A | C6 | 132.6° | 134.2° |
PBG | OAV | PBF | 114.1° | 134.0° |
OAV | PBG | OAI | 102.8° | 109.5° |
OAV | PBF | OAC | 109.9° | 109.4° |
OAV | PBF | OAS | 106.7° | 109.5° |
OAV | PBF | OAH | 103.5° | 109.5° |
PBG | OAI | H11 | 109.5° | 114.0° |
C5A | C6 | N1 | 120.5° | 118.2° |
C5A | C6 | O6 | 121.1° | 120.9° |
CAK | CAM | OAS | 109.1° | 109.5° |
CAK | CAM | H13 | 109.6° | 109.5° |
CAK | CAM | H14 | 109.5° | 109.5° |
CAM | CAK | H15 | 109.0° | 109.4° |
CAM | CAK | H16 | 109.0° | 109.5° |
C2A | N1 | C6 | 120.7° | 120.4° |
N1 | C2A | H1A | 121.0° | 119.0° |
C2A | N1 | H21 | 119.6° | 119.8° |
OAC | PBF | OAS | 116.1° | 109.5° |
OAC | PBF | OAH | 111.0° | 109.5° |
N1 | C6 | O6 | 118.4° | 120.9° |
C6 | N1 | H21 | 119.7° | 119.8° |
OAS | PBF | OAH | 108.9° | 109.5° |
PBF | OAS | CAM | 117.8° | 123.0° |
PBF | OAH | H12 | 109.5° | 114.0° |
OAS | CAM | H13 | 109.6° | 109.4° |
OAS | CAM | H14 | 109.6° | 109.5° |
H51 | C5 | H52 | 109.5° | 109.5° |
H13 | CAM | H14 | 109.5° | 109.5° |
H15 | CAK | H16 | 109.5° | 109.4° |
H17 | CAL | H18 | 109.5° | 109.4° |
H19 | CAN | H20 | 109.5° | 109.5° |
H22 | NAA | H23 | 109.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O2 | 11.1° | 36.7° |
O1 | C1 | O4 | C2 | 112.6° | 118.5° |
O1 | C1 | O4 | H1 | 122.7° | 123.0° |
O1 | C1 | C2 | H1 | 124.9° | 123.0° |
O1 | C1 | O4 | C4 | 129.1° | 78.4° |
O1 | C1 | C2 | C3 | 104.2° | 81.5° |
O1 | C1 | C2 | H2 | 135.7° | 160.3° |
O2 | C2 | C1 | O4 | 120.5° | 155.2° |
O2 | C2 | C1 | C3 | 115.3° | 118.2° |
O2 | C2 | C1 | H2 | 124.7° | 123.6° |
O2 | C2 | C3 | O3 | 15.3° | 20.4° |
O2 | C2 | C3 | H2 | 125.4° | 123.6° |
O2 | C2 | C3 | C4 | 137.4° | 139.1° |
O2 | C2 | C3 | H3 | 106.6° | 102.2° |
O2 | C2 | C1 | H1 | 113.8° | 86.3° |
O4 | C1 | C2 | H1 | 125.7° | 118.5° |
O4 | C1 | C2 | C3 | 5.2° | 37.1° |
C1 | O4 | C4 | C3 | 30.5° | 26.5° |
C1 | O4 | C4 | C5 | 87.4° | 145.9° |
O4 | C1 | C2 | H2 | 114.9° | 81.1° |
O4 | C1 | O1 | HO1 | 180.0° | 61.4° |
C1 | O4 | C4 | H4 | 149.7° | 92.9° |
C2 | C1 | O4 | C4 | 16.5° | 40.1° |
C1 | C2 | C3 | O3 | 99.6° | 97.8° |
C1 | C2 | C3 | H2 | 119.7° | 118.2° |
C1 | C2 | C3 | C4 | 22.4° | 20.9° |
C1 | C2 | C3 | H3 | 138.5° | 139.6° |
C1 | C2 | O2 | HO2 | 180.0° | 67.3° |
C2 | C1 | O1 | HO1 | 65.4° | 175.5° |
O4 | C4 | C3 | O3 | 87.1° | 120.8° |
O4 | C4 | C3 | C2 | 33.2° | 2.0° |
O4 | C4 | C3 | C5 | 117.5° | 119.4° |
O4 | C4 | C3 | H4 | 120.6° | 119.4° |
O4 | C4 | C5 | H4 | 123.8° | 121.1° |
O4 | C4 | C5 | O5 | 58.8° | 67.2° |
O4 | C4 | C3 | H3 | 149.9° | 116.8° |
C4 | O4 | C1 | H1 | 108.2° | 158.6° |
O4 | C4 | C5 | H51 | 178.3° | 172.8° |
O4 | C4 | C5 | H52 | 60.7° | 52.8° |
O3 | C3 | C2 | C4 | 122.1° | 118.7° |
O3 | C3 | C2 | H3 | 121.9° | 122.6° |
O3 | C3 | C4 | H3 | 123.0° | 122.5° |
O3 | C3 | C4 | C5 | 155.4° | 119.8° |
O3 | C3 | C2 | H2 | 140.7° | 144.0° |
O3 | C3 | C4 | H4 | 33.5° | 1.3° |
C2 | C3 | C4 | H3 | 116.7° | 118.8° |
C2 | C3 | C4 | C5 | 84.3° | 121.4° |
C2 | C3 | O3 | HO3 | 180.0° | 65.2° |
C3 | C2 | O2 | HO2 | 68.1° | 180.0° |
C3 | C2 | C1 | H1 | 130.9° | 155.6° |
C2 | C3 | C4 | H4 | 153.8° | 117.4° |
C3 | C4 | C5 | H4 | 121.6° | 121.1° |
C3 | C4 | C5 | O5 | 173.4° | 175.0° |
C4 | C3 | O3 | HO3 | 64.0° | 180.0° |
C4 | C3 | C2 | H2 | 97.2° | 97.3° |
C3 | C4 | C5 | H51 | 67.1° | 55.0° |
C3 | C4 | C5 | H52 | 53.9° | 65.0° |
C4 | C5 | O5 | H51 | 119.5° | 120.0° |
C4 | C5 | O5 | H52 | 119.5° | 119.9° |
C4 | C5 | O5 | PBG | 111.1° | 180.0° |
C5 | C4 | C3 | H3 | 32.4° | 2.7° |
C4 | C5 | H51 | H52 | 121.5° | 120.0° |
N9 | CAN | CAL | H19 | 120.3° | 120.0° |
N9 | CAN | CAL | H20 | 120.3° | 120.0° |
CAN | N9 | C8 | NAA | 2.5° | 0.1° |
CAN | N9 | C8 | C4A | 176.8° | 180.0° |
CAN | N9 | C8 | N7 | 178.1° | 180.0° |
N9 | CAN | CAL | CAK | 57.7° | 180.0° |
CAN | N9 | C4A | N3 | 3.1° | 0.1° |
CAN | N9 | C4A | C5A | 178.4° | 180.0° |
N9 | CAN | CAL | H17 | 62.9° | 60.0° |
N9 | CAN | CAL | H18 | 178.3° | 59.9° |
N9 | CAN | H19 | H20 | 119.2° | 120.0° |
CAL | CAN | N9 | C8 | 109.1° | 90.0° |
CAL | CAN | N9 | C4A | 67.4° | 90.0° |
CAN | CAL | CAK | H17 | 120.6° | 120.0° |
CAN | CAL | CAK | H18 | 120.6° | 120.0° |
CAN | CAL | CAK | CAM | 148.4° | 180.0° |
CAN | CAL | CAK | H15 | 91.3° | 60.0° |
CAN | CAL | CAK | H16 | 28.1° | 60.0° |
CAN | CAL | H17 | H18 | 118.1° | 119.9° |
CAL | CAN | H19 | H20 | 119.1° | 120.0° |
NAA | C8 | N9 | N7 | 179.3° | 179.9° |
NAA | C8 | N9 | C4A | 179.3° | 180.0° |
NAA | C8 | N7 | C5A | 179.5° | 180.0° |
C8 | NAA | H22 | H23 | 120.0° | 180.0° |
C8 | N9 | C4A | N3 | 179.5° | 179.9° |
C8 | N9 | C4A | C5A | 1.0° | 0.0° |
N9 | C8 | N7 | C5A | 1.1° | 0.0° |
C8 | N9 | CAN | H19 | 130.6° | 30.0° |
C8 | N9 | CAN | H20 | 11.1° | 150.0° |
N9 | C8 | NAA | H22 | 179.3° | 0.0° |
N9 | C8 | NAA | H23 | 60.7° | 180.0° |
C4A | N9 | C8 | N7 | 1.3° | 0.0° |
N9 | C4A | N3 | C5A | 178.4° | 179.9° |
N9 | C4A | N3 | C2A | 178.8° | 180.0° |
N9 | C4A | C5A | N7 | 0.3° | 0.0° |
N9 | C4A | C5A | C6 | 179.1° | 179.7° |
C4A | N9 | CAN | H19 | 52.9° | 150.0° |
C4A | N9 | CAN | H20 | 172.4° | 30.0° |
C8 | N7 | C5A | C4A | 0.5° | 0.0° |
C8 | N7 | C5A | C6 | 179.7° | 179.7° |
N7 | C8 | NAA | H22 | 0.0° | 180.0° |
N7 | C8 | NAA | H23 | 120.0° | 0.0° |
C5 | O5 | PBG | OAD | 69.4° | 55.0° |
C5 | O5 | PBG | OAV | 168.3° | 175.0° |
C5 | O5 | PBG | OAI | 59.2° | 65.0° |
O5 | C5 | C4 | H4 | 65.0° | 53.9° |
O5 | C5 | H51 | H52 | 121.5° | 120.0° |
O5 | PBG | OAD | OAV | 115.9° | 120.0° |
O5 | PBG | OAD | OAI | 124.6° | 120.0° |
O5 | PBG | OAV | OAI | 114.0° | 120.0° |
O5 | PBG | OAV | PBF | 98.0° | 165.1° |
PBG | O5 | C5 | H51 | 8.3° | 60.0° |
PBG | O5 | C5 | H52 | 129.4° | 60.1° |
O5 | PBG | OAI | H11 | 124.7° | 60.0° |
CAL | CAK | CAM | H15 | 120.3° | 120.0° |
CAL | CAK | CAM | H16 | 120.3° | 120.1° |
CAL | CAK | CAM | OAS | 114.4° | 180.0° |
CAL | CAK | CAM | H13 | 125.7° | 60.0° |
CAL | CAK | CAM | H14 | 5.5° | 60.0° |
CAL | CAK | H15 | H16 | 119.1° | 120.0° |
CAK | CAL | H17 | H18 | 118.2° | 120.0° |
CAK | CAL | CAN | H19 | 177.9° | 60.0° |
CAK | CAL | CAN | H20 | 62.6° | 60.0° |
N3 | C4A | C5A | N7 | 179.0° | 179.9° |
N3 | C4A | C5A | C6 | 0.4° | 0.2° |
C4A | N3 | C2A | N1 | 0.3° | 0.1° |
C4A | N3 | C2A | H1A | 179.7° | 179.7° |
C5A | C4A | N3 | C2A | 0.4° | 0.1° |
C4A | C5A | N7 | C6 | 179.3° | 179.7° |
C4A | C5A | C6 | N1 | 0.3° | 0.5° |
C4A | C5A | C6 | O6 | 179.9° | 180.0° |
OAD | PBG | OAV | OAI | 126.8° | 120.0° |
OAD | PBG | OAV | PBF | 142.9° | 45.1° |
OAD | PBG | OAI | H11 | 0.0° | 180.0° |
N3 | C2A | N1 | H1A | 180.0° | 179.8° |
N3 | C2A | N1 | C6 | 0.3° | 0.2° |
N3 | C2A | N1 | H21 | 179.8° | 179.8° |
N7 | C5A | C6 | N1 | 178.9° | 179.9° |
N7 | C5A | C6 | O6 | 0.9° | 0.4° |
PBG | OAV | PBF | OAC | 151.3° | 40.1° |
PBG | OAV | PBF | OAS | 24.6° | 160.0° |
PBG | OAV | PBF | OAH | 90.2° | 79.9° |
OAV | PBG | OAI | H11 | 125.4° | 60.0° |
PBF | OAV | PBG | OAI | 16.0° | 75.0° |
OAV | PBF | OAC | OAS | 121.1° | 119.9° |
OAV | PBF | OAC | OAH | 113.9° | 120.0° |
OAV | PBF | OAS | OAH | 111.1° | 120.0° |
OAV | PBF | OAS | CAM | 106.1° | 175.0° |
OAV | PBF | OAH | H12 | 117.8° | 60.1° |
C5A | C6 | N1 | C2A | 0.3° | 0.5° |
C5A | C6 | N1 | O6 | 179.8° | 179.5° |
C5A | C6 | N1 | H21 | 179.7° | 179.5° |
CAK | CAM | OAS | PBF | 78.4° | 180.0° |
CAK | CAM | OAS | H13 | 119.9° | 120.0° |
CAK | CAM | OAS | H14 | 119.9° | 120.1° |
CAK | CAM | H13 | H14 | 120.2° | 120.0° |
CAM | CAK | H15 | H16 | 119.1° | 119.9° |
CAM | CAK | CAL | H17 | 27.9° | 60.0° |
CAM | CAK | CAL | H18 | 91.0° | 60.0° |
C2A | N1 | C6 | H21 | 180.0° | 180.0° |
C2A | N1 | C6 | O6 | 180.0° | 180.0° |
OAC | PBF | OAS | OAH | 126.0° | 120.0° |
OAC | PBF | OAS | CAM | 16.8° | 55.1° |
OAC | PBF | OAH | H12 | 0.0° | 180.0° |
C6 | N1 | C2A | H1A | 179.7° | 180.0° |
O6 | C6 | N1 | H21 | 0.0° | 0.0° |
OAS | PBF | OAH | H12 | 129.0° | 60.0° |
PBF | OAS | CAM | H13 | 161.7° | 60.0° |
PBF | OAS | CAM | H14 | 41.5° | 59.9° |
OAH | PBF | OAS | CAM | 142.8° | 65.0° |
OAS | CAM | H13 | H14 | 120.2° | 120.0° |
OAS | CAM | CAK | H15 | 5.9° | 60.0° |
OAS | CAM | CAK | H16 | 125.3° | 59.9° |
H1A | C2A | N1 | H21 | 0.2° | 0.0° |
HO3 | O3 | C3 | H3 | 58.3° | 57.5° |
H3 | C3 | C2 | H2 | 18.8° | 21.3° |
H3 | C3 | C4 | H4 | 89.5° | 123.8° |
H2 | C2 | O2 | HO2 | 56.5° | 56.4° |
H2 | C2 | C1 | H1 | 10.9° | 37.4° |
H1 | C1 | O1 | HO1 | 57.8° | 61.5° |
H4 | C4 | C5 | H51 | 54.4° | 66.1° |
H4 | C4 | C5 | H52 | 175.5° | 173.9° |
H13 | CAM | CAK | H15 | 114.0° | 180.0° |
H13 | CAM | CAK | H16 | 5.4° | 60.0° |
H14 | CAM | CAK | H15 | 125.9° | 60.0° |
H14 | CAM | CAK | H16 | 114.8° | 180.0° |
H15 | CAK | CAL | H17 | 148.1° | NaN° |
H15 | CAK | CAL | H18 | 29.3° | 60.0° |
H16 | CAK | CAL | H17 | 92.4° | 60.0° |
H16 | CAK | CAL | H18 | 148.7° | NaN° |
H17 | CAL | CAN | H19 | 57.3° | 180.0° |
H17 | CAL | CAN | H20 | 176.8° | 60.0° |
H18 | CAL | CAN | H19 | 61.5° | 60.0° |
H18 | CAL | CAN | H20 | 58.0° | 180.0° |