WPG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAH | PBE | doub | 1.48Å | 1.58Å | |
CAM | CAL | sing | 1.53Å | 1.51Å | |
CAM | PBE | sing | 1.82Å | 1.85Å | |
CAL | CAU | sing | 1.51Å | 1.50Å | |
PBE | OAD | sing | 1.61Å | 1.53Å | |
PBE | OAG | sing | 1.61Å | 1.56Å | |
CAU | OAB | doub | 1.21Å | 1.23Å | |
CAU | NBC | sing | 1.35Å | 1.44Å | |
OAI | PBF | doub | 1.48Å | 1.58Å | |
OAF | CAZ | sing | 1.43Å | 1.38Å | |
NBC | CAO | sing | 1.47Å | 1.47Å | |
NBC | CAP | sing | 1.47Å | 1.47Å | |
CAO | CBA | sing | 1.55Å | 1.47Å | |
CAZ | PBF | sing | 1.82Å | 1.85Å | |
CAZ | CAN | sing | 1.53Å | 1.52Å | |
PBF | OAE | sing | 1.61Å | 1.51Å | |
PBF | OAJ | sing | 1.61Å | 1.55Å | |
CAP | CBB | sing | 1.54Å | 1.49Å | |
CBA | OAT | sing | 1.43Å | 1.39Å | |
CBA | CBB | sing | 1.55Å | 1.47Å | |
OAT | CAN | sing | 1.43Å | 1.41Å | |
CBB | N9 | sing | 1.46Å | 1.47Å | |
N9 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
N3 | C4 | sing | 1.34Å | 1.39Å | |
N3 | C2 | doub | 1.32Å | 1.35Å | |
C8 | N7 | doub | 1.30Å | 1.37Å | Aromatic |
C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
N2 | C2 | sing | 1.37Å | 1.44Å | |
C2 | N1 | sing | 1.36Å | 1.35Å | |
N7 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.41Å | 1.43Å | |
N1 | C6 | sing | 1.35Å | 1.36Å | |
C6 | O6 | doub | 1.22Å | 1.38Å | |
C8 | H1 | sing | 1.08Å | 1.08Å | |
N2 | H2 | sing | 0.97Å | 1.00Å | |
N2 | H3 | sing | 0.97Å | 1.00Å | |
OAJ | H5 | sing | 0.97Å | 0.95Å | |
OAE | H6 | sing | 0.97Å | 0.95Å | |
CAZ | H7 | sing | 1.09Å | 1.10Å | |
OAF | H8 | sing | 0.97Å | 0.95Å | |
CAN | H9 | sing | 1.09Å | 1.10Å | |
CAN | H10 | sing | 1.09Å | 1.10Å | |
CBA | H11 | sing | 1.09Å | 1.10Å | |
CAO | H12 | sing | 1.09Å | 1.10Å | |
CAO | H13 | sing | 1.09Å | 1.10Å | |
CAL | H14 | sing | 1.09Å | 1.10Å | |
CAL | H15 | sing | 1.09Å | 1.10Å | |
CAM | H16 | sing | 1.09Å | 1.10Å | |
CAM | H17 | sing | 1.09Å | 1.10Å | |
OAG | H18 | sing | 0.97Å | 0.95Å | |
OAD | H19 | sing | 0.97Å | 0.95Å | |
CAP | H20 | sing | 1.09Å | 1.10Å | |
CAP | H21 | sing | 1.09Å | 1.10Å | |
CBB | H22 | sing | 1.09Å | 1.10Å | |
N1 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAH | PBE | CAM | 104.4° | 109.5° |
OAH | PBE | OAD | 108.2° | 109.5° |
OAH | PBE | OAG | 110.7° | 109.5° |
CAL | CAM | PBE | 113.5° | 109.5° |
CAM | CAL | CAU | 113.0° | 109.5° |
CAM | CAL | H14 | 108.6° | 109.4° |
CAM | CAL | H15 | 108.6° | 109.5° |
CAL | CAM | H16 | 108.4° | 109.4° |
CAL | CAM | H17 | 108.5° | 109.5° |
CAM | PBE | OAD | 112.7° | 109.5° |
CAM | PBE | OAG | 110.8° | 109.5° |
PBE | CAM | H16 | 108.5° | 109.5° |
PBE | CAM | H17 | 108.4° | 109.5° |
CAL | CAU | OAB | 120.3° | 120.0° |
CAL | CAU | NBC | 120.6° | 120.0° |
CAU | CAL | H14 | 108.6° | 109.5° |
CAU | CAL | H15 | 108.6° | 109.5° |
OAD | PBE | OAG | 109.8° | 109.5° |
PBE | OAD | H19 | 109.5° | 114.0° |
PBE | OAG | H18 | 109.5° | 114.0° |
OAB | CAU | NBC | 119.1° | 120.0° |
CAU | NBC | CAO | 127.9° | 125.6° |
CAU | NBC | CAP | 123.5° | 125.6° |
OAI | PBF | CAZ | 105.0° | 109.4° |
OAI | PBF | OAE | 110.3° | 109.5° |
OAI | PBF | OAJ | 112.9° | 109.5° |
OAF | CAZ | PBF | 105.9° | 109.4° |
OAF | CAZ | CAN | 110.2° | 109.5° |
OAF | CAZ | H7 | 112.1° | 109.4° |
CAZ | OAF | H8 | 109.5° | 114.0° |
CAO | NBC | CAP | 108.6° | 108.7° |
NBC | CAO | CBA | 104.8° | 104.8° |
NBC | CAO | H12 | 110.6° | 110.3° |
NBC | CAO | H13 | 110.6° | 110.5° |
NBC | CAP | CBB | 94.7° | 107.2° |
NBC | CAP | H20 | 113.0° | 109.9° |
NBC | CAP | H21 | 113.0° | 109.9° |
CAO | CBA | OAT | 106.9° | 111.1° |
CAO | CBA | CBB | 101.5° | 101.6° |
CAO | CBA | H11 | 110.9° | 111.0° |
CBA | CAO | H12 | 110.6° | 110.3° |
CBA | CAO | H13 | 110.6° | 110.3° |
PBF | CAZ | CAN | 112.3° | 109.5° |
CAZ | PBF | OAE | 106.9° | 109.4° |
CAZ | PBF | OAJ | 110.6° | 109.5° |
PBF | CAZ | H7 | 106.3° | 109.5° |
CAZ | CAN | OAT | 116.5° | 109.5° |
CAN | CAZ | H7 | 110.0° | 109.5° |
CAZ | CAN | H9 | 107.6° | 109.5° |
CAZ | CAN | H10 | 107.7° | 109.5° |
OAE | PBF | OAJ | 110.8° | 109.5° |
PBF | OAE | H6 | 109.5° | 114.0° |
PBF | OAJ | H5 | 109.5° | 113.9° |
CAP | CBB | CBA | 104.9° | 102.9° |
CAP | CBB | N9 | 122.9° | 110.7° |
CBB | CAP | H20 | 113.0° | 109.9° |
CBB | CAP | H21 | 113.0° | 109.9° |
CAP | CBB | H22 | 103.4° | 110.7° |
OAT | CBA | CBB | 114.1° | 111.0° |
CBA | OAT | CAN | 119.2° | 114.0° |
OAT | CBA | H11 | 112.1° | 110.9° |
CBA | CBB | N9 | 116.2° | 110.7° |
CBB | CBA | H11 | 110.8° | 111.0° |
CBA | CBB | H22 | 103.5° | 110.7° |
OAT | CAN | H9 | 107.7° | 109.5° |
OAT | CAN | H10 | 107.7° | 109.5° |
CBB | N9 | C8 | 129.4° | 126.3° |
CBB | N9 | C4 | 119.7° | 126.3° |
N9 | CBB | H22 | 103.5° | 110.8° |
C8 | N9 | C4 | 110.9° | 107.4° |
N9 | C8 | N7 | 108.4° | 109.8° |
N9 | C8 | H1 | 125.8° | 125.1° |
N9 | C4 | N3 | 135.0° | 134.1° |
N9 | C4 | C5 | 104.9° | 106.1° |
C4 | N3 | C2 | 120.4° | 121.1° |
N3 | C4 | C5 | 120.1° | 119.7° |
N3 | C2 | N2 | 120.1° | 119.0° |
N3 | C2 | N1 | 120.4° | 121.9° |
C8 | N7 | C5 | 106.8° | 109.4° |
N7 | C8 | H1 | 125.8° | 125.1° |
C4 | C5 | N7 | 109.0° | 107.3° |
C4 | C5 | C6 | 117.8° | 118.6° |
N2 | C2 | N1 | 119.5° | 119.1° |
C2 | N2 | H2 | 120.0° | 120.0° |
C2 | N2 | H3 | 120.0° | 120.0° |
C2 | N1 | C6 | 122.3° | 120.3° |
C2 | N1 | H23 | 118.8° | 119.8° |
N7 | C5 | C6 | 133.2° | 134.1° |
C5 | C6 | N1 | 119.0° | 118.4° |
C5 | C6 | O6 | 120.4° | 120.8° |
N1 | C6 | O6 | 120.6° | 120.8° |
C6 | N1 | H23 | 118.9° | 119.9° |
H2 | N2 | H3 | 120.0° | 120.0° |
H9 | CAN | H10 | 109.5° | 109.4° |
H12 | CAO | H13 | 109.5° | 110.3° |
H14 | CAL | H15 | 109.5° | 109.5° |
H16 | CAM | H17 | 109.4° | 109.5° |
H20 | CAP | H21 | 109.4° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAH | PBE | CAM | CAL | 162.0° | 55.0° |
OAH | PBE | CAM | OAD | 117.2° | 120.0° |
OAH | PBE | CAM | OAG | 119.2° | 120.0° |
OAH | PBE | OAD | OAG | 121.0° | 120.0° |
OAH | PBE | CAM | H16 | 41.4° | 65.0° |
OAH | PBE | CAM | H17 | 77.3° | 175.0° |
OAH | PBE | OAG | H18 | 0.0° | 180.0° |
OAH | PBE | OAD | H19 | 0.0° | 60.0° |
CAL | CAM | PBE | H16 | 120.6° | 120.0° |
CAL | CAM | PBE | H17 | 120.6° | 120.0° |
CAM | CAL | CAU | H14 | 120.5° | 120.0° |
CAM | CAL | CAU | H15 | 120.5° | 120.0° |
CAL | CAM | PBE | OAD | 44.8° | 175.0° |
CAL | CAM | PBE | OAG | 78.7° | 65.0° |
CAM | CAL | CAU | OAB | 6.1° | 0.1° |
CAM | CAL | CAU | NBC | 175.6° | 180.0° |
CAM | CAL | H14 | H15 | 118.4° | 120.0° |
CAL | CAM | H16 | H17 | 118.2° | 120.0° |
PBE | CAM | CAL | CAU | 77.0° | 180.0° |
CAM | PBE | OAD | OAG | 124.1° | 120.0° |
PBE | CAM | CAL | H14 | 162.4° | 60.0° |
PBE | CAM | CAL | H15 | 43.5° | 60.0° |
PBE | CAM | H16 | H17 | 118.1° | 120.1° |
CAM | PBE | OAG | H18 | 115.4° | 60.0° |
CAM | PBE | OAD | H19 | 115.0° | 180.0° |
CAL | CAU | OAB | NBC | 178.4° | 180.0° |
CAL | CAU | NBC | CAO | 1.6° | 0.0° |
CAL | CAU | NBC | CAP | 179.0° | 180.0° |
CAU | CAL | H14 | H15 | 118.4° | 120.0° |
CAU | CAL | CAM | H16 | 162.3° | 60.0° |
CAU | CAL | CAM | H17 | 43.6° | 60.0° |
OAD | PBE | CAM | H16 | 75.8° | 55.0° |
OAD | PBE | CAM | H17 | 165.4° | 65.0° |
OAD | PBE | OAG | H18 | 119.4° | 60.0° |
OAG | PBE | CAM | H16 | 160.7° | 175.0° |
OAG | PBE | CAM | H17 | 41.9° | 55.0° |
OAG | PBE | OAD | H19 | 121.0° | 60.0° |
OAB | CAU | NBC | CAO | 180.0° | 179.9° |
OAB | CAU | NBC | CAP | 2.6° | 0.0° |
OAB | CAU | CAL | H14 | 114.5° | 120.0° |
OAB | CAU | CAL | H15 | 126.6° | 120.0° |
CAU | NBC | CAO | CAP | 177.7° | 180.0° |
CAU | NBC | CAO | CBA | 162.4° | 155.9° |
CAU | NBC | CAP | CBB | 138.8° | 178.9° |
CAU | NBC | CAO | H12 | 78.3° | 85.3° |
CAU | NBC | CAO | H13 | 43.2° | 36.9° |
NBC | CAU | CAL | H14 | 63.9° | 60.0° |
NBC | CAU | CAL | H15 | 55.0° | 60.0° |
CAU | NBC | CAP | H20 | 21.3° | 61.7° |
CAU | NBC | CAP | H21 | 103.7° | 59.5° |
OAI | PBF | CAZ | OAF | 60.3° | 180.0° |
OAI | PBF | CAZ | OAE | 117.2° | 120.0° |
OAI | PBF | CAZ | OAJ | 122.1° | 120.0° |
OAI | PBF | CAZ | CAN | 179.4° | 60.0° |
OAI | PBF | OAE | OAJ | 125.8° | 120.0° |
OAI | PBF | OAJ | H5 | 0.0° | 60.0° |
OAI | PBF | OAE | H6 | 0.0° | 180.0° |
OAI | PBF | CAZ | H7 | 59.1° | 60.1° |
OAF | CAZ | PBF | CAN | 120.3° | 120.0° |
OAF | CAZ | PBF | H7 | 119.4° | 119.9° |
OAF | CAZ | CAN | H7 | 124.1° | 120.0° |
OAF | CAZ | PBF | OAE | 56.9° | 60.0° |
OAF | CAZ | PBF | OAJ | 177.6° | 60.0° |
OAF | CAZ | CAN | OAT | 52.5° | 60.0° |
OAF | CAZ | CAN | H9 | 68.5° | 180.0° |
OAF | CAZ | CAN | H10 | 173.5° | 60.0° |
NBC | CAO | CBA | H12 | 119.3° | 118.8° |
NBC | CAO | CBA | H13 | 119.3° | 119.0° |
CAO | NBC | CAP | CBB | 39.0° | 1.0° |
NBC | CAO | CBA | OAT | 136.2° | 155.1° |
NBC | CAO | CBA | CBB | 16.3° | 37.0° |
NBC | CAO | CBA | H11 | 101.4° | 81.1° |
NBC | CAO | H12 | H13 | 122.2° | 122.4° |
CAO | NBC | CAP | H20 | 156.5° | 118.4° |
CAO | NBC | CAP | H21 | 78.5° | 120.4° |
CAP | NBC | CAO | CBA | 15.3° | 24.1° |
NBC | CAP | CBB | H20 | 117.5° | 119.4° |
NBC | CAP | CBB | H21 | 117.5° | 119.4° |
NBC | CAP | CBB | CBA | 49.8° | 22.2° |
NBC | CAP | CBB | N9 | 174.6° | 140.5° |
CAP | NBC | CAO | H12 | 104.0° | 94.7° |
CAP | NBC | CAO | H13 | 134.5° | 143.0° |
NBC | CAP | H20 | H21 | 127.0° | 121.1° |
NBC | CAP | CBB | H22 | 58.4° | 96.1° |
CAO | CBA | CBB | CAP | 42.8° | 35.5° |
CAO | CBA | OAT | CBB | 111.4° | 112.2° |
CAO | CBA | OAT | H11 | 121.7° | 124.0° |
CAO | CBA | CBB | H11 | 117.8° | 118.1° |
CAO | CBA | OAT | CAN | 113.8° | 97.8° |
CAO | CBA | CBB | N9 | 178.0° | 153.8° |
CBA | CAO | H12 | H13 | 122.1° | 122.2° |
CAO | CBA | CBB | H22 | 65.3° | 82.9° |
PBF | CAZ | CAN | H7 | 118.2° | 120.0° |
CAZ | PBF | OAE | OAJ | 120.6° | 120.0° |
PBF | CAZ | CAN | OAT | 170.3° | 60.0° |
CAZ | PBF | OAJ | H5 | 117.3° | 180.0° |
CAZ | PBF | OAE | H6 | 113.7° | 60.1° |
PBF | CAZ | OAF | H8 | 180.0° | 60.0° |
PBF | CAZ | CAN | H9 | 49.3° | 60.0° |
PBF | CAZ | CAN | H10 | 68.7° | 180.0° |
CAN | CAZ | PBF | OAE | 63.4° | 60.0° |
CAN | CAZ | PBF | OAJ | 57.3° | 180.0° |
CAZ | CAN | OAT | CBA | 75.6° | 180.0° |
CAZ | CAN | OAT | H9 | 121.0° | 120.0° |
CAZ | CAN | OAT | H10 | 121.0° | 120.0° |
CAN | CAZ | OAF | H8 | 58.3° | 60.0° |
CAZ | CAN | H9 | H10 | 116.8° | 120.0° |
OAE | PBF | OAJ | H5 | 124.4° | 60.0° |
OAE | PBF | CAZ | H7 | 176.3° | 180.0° |
OAJ | PBF | OAE | H6 | 125.8° | 59.9° |
OAJ | PBF | CAZ | H7 | 63.0° | 59.9° |
CAP | CBB | CBA | OAT | 157.4° | 153.6° |
CAP | CBB | CBA | N9 | 139.2° | 118.4° |
CAP | CBB | CBA | H22 | 108.1° | 118.4° |
CAP | CBB | N9 | H22 | 116.1° | 123.3° |
CAP | CBB | N9 | C8 | 119.2° | 53.4° |
CAP | CBB | N9 | C4 | 62.8° | 126.5° |
CAP | CBB | CBA | H11 | 74.9° | 82.6° |
CBB | CAP | H20 | H21 | 127.0° | 121.1° |
OAT | CBA | CBB | H11 | 127.6° | 123.8° |
OAT | CBA | CBB | N9 | 63.4° | 88.0° |
CBA | OAT | CAN | H9 | 45.4° | 60.0° |
CBA | OAT | CAN | H10 | 163.4° | 60.0° |
OAT | CBA | CAO | H12 | 104.6° | 36.3° |
OAT | CBA | CAO | H13 | 16.9° | 85.9° |
OAT | CBA | CBB | H22 | 49.3° | 35.3° |
CBB | CBA | OAT | CAN | 134.9° | 150.0° |
CBA | CBB | N9 | H22 | 112.7° | 123.2° |
CBA | CBB | N9 | C8 | 12.0° | 60.1° |
CBA | CBB | N9 | C4 | 166.0° | 120.0° |
CBB | CBA | CAO | H12 | 135.6° | 81.8° |
CBB | CBA | CAO | H13 | 102.9° | 156.0° |
CBA | CBB | CAP | H20 | 167.3° | 141.6° |
CBA | CBB | CAP | H21 | 67.7° | 97.2° |
OAT | CAN | CAZ | H7 | 71.6° | 180.0° |
OAT | CAN | H9 | H10 | 116.8° | 120.0° |
CAN | OAT | CBA | H11 | 7.9° | 26.2° |
CBB | N9 | C8 | C4 | 178.1° | 179.9° |
CBB | N9 | C4 | N3 | 1.3° | 0.2° |
CBB | N9 | C8 | N7 | 179.7° | 179.8° |
CBB | N9 | C4 | C5 | 179.4° | 180.0° |
CBB | N9 | C8 | H1 | 0.3° | 0.2° |
N9 | CBB | CBA | H11 | 64.2° | 35.7° |
N9 | CBB | CAP | H20 | 57.1° | 100.1° |
N9 | CBB | CAP | H21 | 67.9° | 21.1° |
C8 | N9 | C4 | N3 | 179.6° | 179.7° |
N9 | C8 | N7 | H1 | 180.0° | 179.6° |
C8 | N9 | C4 | C5 | 1.1° | 0.0° |
N9 | C8 | N7 | C5 | 1.5° | 0.4° |
C8 | N9 | CBB | H22 | 124.7° | 176.7° |
N9 | C4 | N3 | C5 | 179.2° | 179.7° |
N9 | C4 | N3 | C2 | 179.5° | 179.7° |
C4 | N9 | C8 | N7 | 1.6° | 0.3° |
N9 | C4 | C5 | N7 | 0.1° | 0.2° |
N9 | C4 | C5 | C6 | 178.9° | 179.8° |
C4 | N9 | C8 | H1 | 178.4° | 179.9° |
C4 | N9 | CBB | H22 | 53.3° | 3.2° |
C4 | N3 | C2 | N2 | 179.3° | 180.0° |
C4 | N3 | C2 | N1 | 1.1° | 0.0° |
N3 | C4 | C5 | N7 | 179.5° | 180.0° |
N3 | C4 | C5 | C6 | 1.7° | 0.0° |
C2 | N3 | C4 | C5 | 1.3° | 0.0° |
N3 | C2 | N2 | N1 | 179.6° | 179.9° |
N3 | C2 | N1 | C6 | 1.4° | 0.0° |
N3 | C2 | N2 | H2 | 0.0° | 0.0° |
N3 | C2 | N2 | H3 | 180.0° | 180.0° |
N3 | C2 | N1 | H23 | 178.5° | 180.0° |
C8 | N7 | C5 | C4 | 0.8° | 0.4° |
C8 | N7 | C5 | C6 | 177.7° | 179.6° |
C4 | C5 | N7 | C6 | 178.5° | 180.0° |
C4 | C5 | C6 | N1 | 2.0° | 0.0° |
C4 | C5 | C6 | O6 | 179.5° | 180.0° |
N2 | C2 | N1 | C6 | 179.0° | 180.0° |
C2 | N2 | H2 | H3 | 180.0° | 180.0° |
N2 | C2 | N1 | H23 | 1.0° | 0.0° |
C2 | N1 | C6 | C5 | 1.9° | 0.0° |
C2 | N1 | C6 | H23 | 180.0° | 180.0° |
C2 | N1 | C6 | O6 | 179.6° | 179.9° |
N1 | C2 | N2 | H2 | 179.5° | 179.9° |
N1 | C2 | N2 | H3 | 0.4° | 0.1° |
N7 | C5 | C6 | N1 | 179.6° | 180.0° |
N7 | C5 | C6 | O6 | 1.1° | 0.0° |
C5 | N7 | C8 | H1 | 178.6° | 180.0° |
C5 | C6 | N1 | O6 | 178.5° | 179.9° |
C5 | C6 | N1 | H23 | 178.1° | 180.0° |
O6 | C6 | N1 | H23 | 0.4° | 0.1° |
H7 | CAZ | OAF | H8 | 64.5° | 179.9° |
H7 | CAZ | CAN | H9 | 167.4° | 60.0° |
H7 | CAZ | CAN | H10 | 49.5° | 60.0° |
H11 | CBA | CAO | H12 | 17.9° | 160.1° |
H11 | CBA | CAO | H13 | 139.3° | 38.0° |
H11 | CBA | CBB | H22 | 177.0° | 159.0° |
H14 | CAL | CAM | H16 | 41.8° | NaN° |
H14 | CAL | CAM | H17 | 77.0° | 60.0° |
H15 | CAL | CAM | H16 | 77.1° | 60.0° |
H15 | CAL | CAM | H17 | 164.1° | 180.0° |
H20 | CAP | CBB | H22 | 59.1° | 23.2° |
H21 | CAP | CBB | H22 | 175.9° | 144.4° |