2O3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAI | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
CAI | CAH | sing | 1.38Å | 1.39Å | Aromatic |
CAJ | CAK | sing | 1.38Å | 1.40Å | Aromatic |
NAC | CAH | sing | 1.40Å | 1.41Å | |
NAC | C | sing | 1.35Å | 1.39Å | |
CAH | CAG | doub | 1.39Å | 1.39Å | Aromatic |
CAK | CAL | doub | 1.40Å | 1.41Å | Aromatic |
O | C | doub | 1.21Å | 1.22Å | |
C | CA | sing | 1.51Å | 1.42Å | |
CAG | CAL | sing | 1.40Å | 1.41Å | Aromatic |
CAG | N | sing | 1.39Å | 1.42Å | |
CAL | CAM | sing | 1.47Å | 1.42Å | |
CAY | CAZ | doub | 1.38Å | 1.38Å | Aromatic |
CAY | CAX | sing | 1.38Å | 1.40Å | Aromatic |
CA | N | sing | 1.47Å | 1.45Å | |
CA | CB | sing | 1.53Å | 1.55Å | |
CAZ | CBA | sing | 1.38Å | 1.38Å | Aromatic |
CAX | CAW | doub | 1.40Å | 1.40Å | Aromatic |
CAM | NAN | sing | 1.35Å | 1.35Å | |
CAM | OBB | doub | 1.22Å | 1.24Å | |
NAN | CAO | sing | 1.46Å | 1.49Å | |
CBA | CAV | doub | 1.39Å | 1.40Å | Aromatic |
CAW | CAV | sing | 1.38Å | 1.39Å | Aromatic |
CAW | NAR | sing | 1.39Å | 1.37Å | |
CAV | CAU | sing | 1.51Å | 1.40Å | |
CAQ | NAR | sing | 1.47Å | 1.48Å | |
CAQ | CAP | sing | 1.53Å | 1.55Å | |
CAO | CAP | sing | 1.53Å | 1.52Å | |
NAR | CAS | sing | 1.46Å | 1.48Å | |
CAU | CAT | sing | 1.53Å | 1.53Å | |
CAS | CAT | sing | 1.53Å | 1.48Å | |
CAS | H1 | sing | 1.09Å | 1.10Å | |
CAS | H2 | sing | 1.09Å | 1.10Å | |
CAT | H3 | sing | 1.09Å | 1.10Å | |
CAT | H4 | sing | 1.09Å | 1.10Å | |
CAU | H5 | sing | 1.09Å | 1.10Å | |
CAU | H6 | sing | 1.09Å | 1.10Å | |
CBA | H7 | sing | 1.08Å | 1.08Å | |
CAZ | H8 | sing | 1.08Å | 1.08Å | |
CAY | H9 | sing | 1.08Å | 1.08Å | |
CAX | H10 | sing | 1.08Å | 1.08Å | |
CAQ | H11 | sing | 1.09Å | 1.10Å | |
CAQ | H12 | sing | 1.09Å | 1.10Å | |
CAP | H13 | sing | 1.09Å | 1.10Å | |
CAP | H14 | sing | 1.09Å | 1.10Å | |
CAO | H15 | sing | 1.09Å | 1.10Å | |
CAO | H16 | sing | 1.09Å | 1.10Å | |
NAN | H17 | sing | 0.97Å | 1.00Å | |
N | H18 | sing | 1.01Å | 1.00Å | |
CA | H19 | sing | 1.09Å | 1.10Å | |
CB | H20 | sing | 1.09Å | 1.10Å | |
CB | H21 | sing | 1.09Å | 1.10Å | |
CB | H22 | sing | 1.09Å | 1.10Å | |
NAC | H23 | sing | 0.97Å | 1.00Å | |
CAI | H24 | sing | 1.08Å | 1.08Å | |
CAJ | H25 | sing | 1.08Å | 1.08Å | |
CAK | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAJ | CAI | CAH | 117.2° | 120.2° |
CAI | CAJ | CAK | 122.3° | 120.4° |
CAJ | CAI | H24 | 121.4° | 119.9° |
CAI | CAJ | H25 | 118.8° | 119.8° |
CAI | CAH | NAC | 118.0° | 120.4° |
CAI | CAH | CAG | 120.7° | 120.2° |
CAH | CAI | H24 | 121.4° | 119.9° |
CAJ | CAK | CAL | 121.7° | 120.2° |
CAK | CAJ | H25 | 118.9° | 119.8° |
CAJ | CAK | H26 | 119.1° | 119.9° |
CAH | NAC | C | 120.3° | 118.5° |
NAC | CAH | CAG | 121.2° | 119.4° |
CAH | NAC | H23 | 119.9° | 120.8° |
NAC | C | O | 117.3° | 120.3° |
NAC | C | CA | 117.4° | 119.4° |
C | NAC | H23 | 119.9° | 120.8° |
CAH | CAG | CAL | 123.2° | 119.5° |
CAH | CAG | N | 114.5° | 120.4° |
CAK | CAL | CAG | 114.6° | 119.5° |
CAK | CAL | CAM | 123.0° | 120.2° |
CAL | CAK | H26 | 119.1° | 119.9° |
O | C | CA | 125.2° | 120.4° |
C | CA | N | 113.8° | 110.0° |
C | CA | CB | 112.3° | 109.4° |
C | CA | H19 | 107.9° | 109.3° |
CAL | CAG | N | 122.2° | 120.1° |
CAG | CAL | CAM | 122.4° | 120.2° |
CAG | N | CA | 118.1° | 112.0° |
CAG | N | H18 | 107.3° | 111.0° |
CAL | CAM | NAN | 118.8° | 120.0° |
CAL | CAM | OBB | 121.5° | 120.0° |
CAZ | CAY | CAX | 118.0° | 119.9° |
CAY | CAZ | CBA | 119.8° | 119.9° |
CAY | CAZ | H8 | 120.1° | 120.0° |
CAZ | CAY | H9 | 121.0° | 120.1° |
CAY | CAX | CAW | 123.0° | 120.5° |
CAX | CAY | H9 | 121.0° | 120.0° |
CAY | CAX | H10 | 118.5° | 119.8° |
N | CA | CB | 108.8° | 109.4° |
CA | N | H18 | 107.3° | 111.0° |
N | CA | H19 | 107.5° | 109.4° |
CB | CA | H19 | 106.3° | 109.4° |
CA | CB | H20 | 109.5° | 109.4° |
CA | CB | H21 | 109.4° | 109.5° |
CA | CB | H22 | 109.4° | 109.4° |
CAZ | CBA | CAV | 122.4° | 120.5° |
CAZ | CBA | H7 | 118.8° | 119.7° |
CBA | CAZ | H8 | 120.1° | 120.1° |
CAX | CAW | CAV | 117.7° | 119.4° |
CAX | CAW | NAR | 121.0° | 117.7° |
CAW | CAX | H10 | 118.5° | 119.8° |
NAN | CAM | OBB | 119.7° | 120.0° |
CAM | NAN | CAO | 122.9° | 120.0° |
CAM | NAN | H17 | 118.6° | 120.0° |
NAN | CAO | CAP | 108.3° | 109.5° |
NAN | CAO | H15 | 109.8° | 109.5° |
NAN | CAO | H16 | 109.8° | 109.5° |
CAO | NAN | H17 | 118.6° | 120.0° |
CBA | CAV | CAW | 119.0° | 119.8° |
CBA | CAV | CAU | 117.9° | 118.2° |
CAV | CBA | H7 | 118.8° | 119.8° |
CAV | CAW | NAR | 121.1° | 122.9° |
CAW | CAV | CAU | 123.0° | 122.0° |
CAW | NAR | CAQ | 122.7° | 111.0° |
CAW | NAR | CAS | 118.2° | 113.1° |
CAV | CAU | CAT | 114.3° | 109.7° |
CAV | CAU | H5 | 108.2° | 109.4° |
CAV | CAU | H6 | 108.3° | 109.4° |
NAR | CAQ | CAP | 106.7° | 109.4° |
CAQ | NAR | CAS | 116.0° | 111.0° |
NAR | CAQ | H11 | 110.2° | 109.5° |
NAR | CAQ | H12 | 110.2° | 109.5° |
CAQ | CAP | CAO | 109.6° | 109.5° |
CAP | CAQ | H11 | 110.2° | 109.4° |
CAP | CAQ | H12 | 110.1° | 109.5° |
CAQ | CAP | H13 | 109.4° | 109.5° |
CAQ | CAP | H14 | 109.4° | 109.5° |
CAO | CAP | H13 | 109.4° | 109.4° |
CAO | CAP | H14 | 109.5° | 109.5° |
CAP | CAO | H15 | 109.8° | 109.4° |
CAP | CAO | H16 | 109.8° | 109.5° |
NAR | CAS | CAT | 113.5° | 108.7° |
NAR | CAS | H1 | 108.5° | 109.6° |
NAR | CAS | H2 | 108.5° | 109.7° |
CAU | CAT | CAS | 110.6° | 107.9° |
CAU | CAT | H3 | 109.2° | 109.8° |
CAU | CAT | H4 | 109.2° | 109.8° |
CAT | CAU | H5 | 108.3° | 109.5° |
CAT | CAU | H6 | 108.2° | 109.5° |
CAT | CAS | H1 | 108.5° | 109.6° |
CAT | CAS | H2 | 108.4° | 109.6° |
CAS | CAT | H3 | 109.2° | 109.8° |
CAS | CAT | H4 | 109.2° | 109.8° |
H1 | CAS | H2 | 109.5° | 109.6° |
H3 | CAT | H4 | 109.5° | 109.8° |
H5 | CAU | H6 | 109.5° | 109.5° |
H11 | CAQ | H12 | 109.5° | 109.5° |
H13 | CAP | H14 | 109.5° | 109.4° |
H15 | CAO | H16 | 109.5° | 109.4° |
H20 | CB | H21 | 109.5° | 109.5° |
H20 | CB | H22 | 109.5° | 109.5° |
H21 | CB | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAJ | CAI | CAH | H24 | 180.0° | 179.7° |
CAI | CAJ | CAK | H25 | 180.0° | 179.8° |
CAJ | CAI | CAH | NAC | 179.4° | 179.8° |
CAJ | CAI | CAH | CAG | 3.7° | 0.1° |
CAI | CAJ | CAK | CAL | 4.0° | 0.6° |
CAI | CAJ | CAK | H26 | 176.0° | 179.9° |
CAH | CAI | CAJ | CAK | 3.9° | 0.2° |
CAI | CAH | NAC | CAG | 175.6° | 179.9° |
CAI | CAH | NAC | C | 164.8° | 161.9° |
CAI | CAH | CAG | CAL | 3.8° | 0.2° |
CAI | CAH | CAG | N | 178.6° | 179.7° |
CAI | CAH | NAC | H23 | 15.2° | 18.2° |
CAH | CAI | CAJ | H25 | 176.1° | 180.0° |
CAJ | CAK | CAL | H26 | 180.0° | 179.6° |
CAJ | CAK | CAL | CAG | 3.5° | 0.5° |
CAJ | CAK | CAL | CAM | 179.0° | 179.7° |
CAK | CAJ | CAI | H24 | 176.1° | 179.9° |
CAH | NAC | C | H23 | 180.0° | 179.9° |
CAH | NAC | C | O | 179.3° | 179.2° |
CAH | NAC | C | CA | 2.5° | 0.8° |
NAC | CAH | CAG | CAL | 179.3° | 179.8° |
NAC | CAH | CAG | N | 3.1° | 0.4° |
NAC | CAH | CAI | H24 | 0.6° | 0.5° |
C | NAC | CAH | CAG | 19.5° | 18.1° |
NAC | C | O | CA | 176.5° | 180.0° |
NAC | C | CA | N | 28.0° | 34.9° |
NAC | C | CA | CB | 152.1° | 155.1° |
NAC | C | CA | H19 | 91.1° | 85.2° |
CAH | CAG | CAL | CAK | 3.5° | 0.2° |
CAH | CAG | CAL | N | 177.5° | 179.8° |
CAH | CAG | CAL | CAM | 179.1° | 179.9° |
CAH | CAG | N | CA | 29.1° | 35.8° |
CAH | CAG | N | H18 | 92.2° | 88.9° |
CAG | CAH | NAC | H23 | 160.5° | 161.8° |
CAG | CAH | CAI | H24 | 176.3° | 179.6° |
CAK | CAL | CAG | CAM | 177.5° | 179.7° |
CAK | CAL | CAG | N | 179.1° | 180.0° |
CAK | CAL | CAM | NAN | 4.6° | 0.3° |
CAK | CAL | CAM | OBB | 173.4° | 179.7° |
CAL | CAK | CAJ | H25 | 176.0° | 179.6° |
O | C | CA | N | 148.5° | 145.1° |
O | C | CA | CB | 24.4° | 24.9° |
O | C | CA | H19 | 92.4° | 94.8° |
O | C | NAC | H23 | 0.7° | 0.7° |
C | CA | N | CAG | 45.2° | 50.7° |
C | CA | N | CB | 126.0° | 120.2° |
C | CA | N | H19 | 119.3° | 120.1° |
C | CA | CB | H19 | 117.7° | 119.7° |
C | CA | N | H18 | 76.0° | 74.0° |
C | CA | CB | H20 | 180.0° | 179.4° |
C | CA | CB | H21 | 60.0° | 59.4° |
C | CA | CB | H22 | 60.0° | 60.6° |
CA | C | NAC | H23 | 177.5° | 179.3° |
CAL | CAG | N | CA | 148.6° | 144.3° |
CAG | CAL | CAM | NAN | 178.1° | 180.0° |
CAG | CAL | CAM | OBB | 3.9° | 0.0° |
CAL | CAG | N | H18 | 90.2° | 91.0° |
CAG | CAL | CAK | H26 | 176.5° | 179.9° |
N | CAG | CAL | CAM | 1.6° | 0.2° |
CAG | N | CA | H18 | 121.2° | 124.7° |
CAG | N | CA | CB | 171.2° | 170.9° |
CAG | N | CA | H19 | 74.1° | 69.3° |
CAL | CAM | NAN | OBB | 178.0° | 180.0° |
CAL | CAM | NAN | CAO | 176.6° | 180.0° |
CAL | CAM | NAN | H17 | 3.4° | 0.0° |
CAM | CAL | CAK | H26 | 1.0° | 0.2° |
CAZ | CAY | CAX | H9 | 180.0° | 179.9° |
CAY | CAZ | CBA | H8 | 180.0° | 179.9° |
CAZ | CAY | CAX | CAW | 2.3° | 0.0° |
CAY | CAZ | CBA | CAV | 0.7° | 0.0° |
CAY | CAZ | CBA | H7 | 179.3° | 180.0° |
CAZ | CAY | CAX | H10 | 177.7° | 179.9° |
CAX | CAY | CAZ | CBA | 1.4° | 0.2° |
CAY | CAX | CAW | H10 | 180.0° | 179.9° |
CAY | CAX | CAW | CAV | 2.4° | 0.2° |
CAY | CAX | CAW | NAR | 178.0° | 179.3° |
CAX | CAY | CAZ | H8 | 178.6° | 179.8° |
N | CA | CB | H19 | 115.4° | 119.7° |
N | CA | CB | H20 | 53.2° | 60.0° |
N | CA | CB | H21 | 173.2° | 180.0° |
N | CA | CB | H22 | 66.9° | 60.0° |
CB | CA | N | H18 | 49.9° | 46.2° |
CA | CB | H20 | H21 | 120.0° | 120.0° |
CA | CB | H20 | H22 | 120.0° | 119.9° |
CA | CB | H21 | H22 | 120.0° | 120.0° |
CAZ | CBA | CAV | H7 | 180.0° | 179.9° |
CAZ | CBA | CAV | CAW | 0.9° | 0.2° |
CAZ | CBA | CAV | CAU | 178.7° | 179.7° |
CBA | CAZ | CAY | H9 | 178.6° | 179.9° |
CAX | CAW | CAV | CBA | 1.6° | 0.4° |
CAX | CAW | CAV | NAR | 175.6° | 179.5° |
CAX | CAW | CAV | CAU | 177.9° | 179.6° |
CAX | CAW | NAR | CAQ | 10.0° | 34.6° |
CAX | CAW | NAR | CAS | 169.2° | 160.2° |
CAW | CAX | CAY | H9 | 177.7° | 180.0° |
CAM | NAN | CAO | H17 | 180.0° | 179.9° |
CAM | NAN | CAO | CAP | 84.1° | 180.0° |
CAM | NAN | CAO | H15 | 156.1° | 60.0° |
CAM | NAN | CAO | H16 | 35.7° | 60.0° |
OBB | CAM | NAN | CAO | 1.4° | 0.0° |
OBB | CAM | NAN | H17 | 178.6° | 179.9° |
NAN | CAO | CAP | CAQ | 79.3° | 180.0° |
NAN | CAO | CAP | H15 | 119.8° | 120.0° |
NAN | CAO | CAP | H16 | 119.8° | 120.0° |
NAN | CAO | CAP | H13 | 40.7° | 60.0° |
NAN | CAO | CAP | H14 | 160.7° | 60.0° |
NAN | CAO | H15 | H16 | 120.6° | 120.0° |
CBA | CAV | CAW | CAU | 179.6° | 180.0° |
CBA | CAV | CAW | NAR | 177.2° | 179.2° |
CBA | CAV | CAU | CAT | 164.1° | 164.3° |
CBA | CAV | CAU | H5 | 75.2° | 44.3° |
CBA | CAV | CAU | H6 | 43.3° | 75.7° |
CAV | CBA | CAZ | H8 | 179.3° | 179.9° |
CAV | CAW | NAR | CAQ | 165.5° | 145.8° |
CAV | CAW | NAR | CAS | 6.2° | 20.3° |
CAW | CAV | CAU | CAT | 16.4° | 15.7° |
CAW | CAV | CAU | H5 | 104.3° | 135.8° |
CAW | CAV | CAU | H6 | 137.1° | 104.3° |
CAW | CAV | CBA | H7 | 179.2° | 179.7° |
CAV | CAW | CAX | H10 | 177.5° | 179.7° |
NAR | CAW | CAV | CAU | 2.4° | 0.9° |
CAW | NAR | CAQ | CAS | 159.7° | 126.7° |
CAW | NAR | CAQ | CAP | 74.6° | 175.7° |
CAW | NAR | CAS | CAT | 33.6° | 53.4° |
CAW | NAR | CAS | H1 | 154.3° | 66.4° |
CAW | NAR | CAS | H2 | 86.9° | 173.3° |
NAR | CAW | CAX | H10 | 2.0° | 0.8° |
CAW | NAR | CAQ | H11 | 165.8° | 55.8° |
CAW | NAR | CAQ | H12 | 44.9° | 64.2° |
CAV | CAU | CAT | H5 | 120.7° | 120.1° |
CAV | CAU | CAT | H6 | 120.7° | 120.0° |
CAV | CAU | CAT | CAS | 42.0° | 47.3° |
CAV | CAU | CAT | H3 | 162.1° | 72.3° |
CAV | CAU | CAT | H4 | 78.2° | 166.9° |
CAV | CAU | H5 | H6 | 117.8° | 119.8° |
CAU | CAV | CBA | H7 | 1.3° | 0.3° |
NAR | CAQ | CAP | H11 | 119.6° | 120.0° |
NAR | CAQ | CAP | H12 | 119.6° | 120.0° |
NAR | CAQ | CAP | CAO | 156.0° | 174.9° |
CAQ | NAR | CAS | CAT | 165.7° | 178.9° |
CAQ | NAR | CAS | H1 | 45.1° | 59.1° |
CAQ | NAR | CAS | H2 | 73.7° | 61.2° |
NAR | CAQ | H11 | H12 | 121.3° | 120.1° |
NAR | CAQ | CAP | H13 | 36.0° | 65.2° |
NAR | CAQ | CAP | H14 | 84.0° | 54.8° |
CAQ | CAP | CAO | H13 | 120.0° | 120.0° |
CAQ | CAP | CAO | H14 | 120.0° | 120.1° |
CAP | CAQ | NAR | CAS | 85.1° | 57.5° |
CAP | CAQ | H11 | H12 | 121.3° | 120.0° |
CAQ | CAP | H13 | H14 | 119.9° | 120.0° |
CAQ | CAP | CAO | H15 | 40.5° | 60.0° |
CAQ | CAP | CAO | H16 | 160.9° | 59.9° |
CAO | CAP | CAQ | H11 | 84.4° | 54.9° |
CAO | CAP | CAQ | H12 | 36.4° | 65.1° |
CAO | CAP | H13 | H14 | 120.0° | 120.0° |
CAP | CAO | H15 | H16 | 120.6° | 120.0° |
CAP | CAO | NAN | H17 | 95.9° | 0.1° |
NAR | CAS | CAT | CAU | 50.2° | 68.2° |
NAR | CAS | CAT | H1 | 120.6° | 119.8° |
NAR | CAS | CAT | H2 | 120.6° | 119.9° |
NAR | CAS | H1 | H2 | 118.2° | 120.4° |
NAR | CAS | CAT | H3 | 170.3° | 51.4° |
NAR | CAS | CAT | H4 | 70.0° | 172.2° |
CAS | NAR | CAQ | H11 | 34.5° | 177.5° |
CAS | NAR | CAQ | H12 | 155.4° | 62.5° |
CAU | CAT | CAS | H3 | 120.1° | 119.6° |
CAU | CAT | CAS | H4 | 120.2° | 119.6° |
CAU | CAT | CAS | H1 | 170.8° | 51.6° |
CAU | CAT | CAS | H2 | 70.4° | 171.9° |
CAU | CAT | H3 | H4 | 119.5° | 120.7° |
CAT | CAU | H5 | H6 | 117.8° | 120.0° |
CAT | CAS | H1 | H2 | 118.1° | 120.3° |
CAS | CAT | H3 | H4 | 119.5° | 120.8° |
CAS | CAT | CAU | H5 | 78.8° | 167.3° |
CAS | CAT | CAU | H6 | 162.7° | 72.7° |
H1 | CAS | CAT | H3 | 69.1° | 171.2° |
H1 | CAS | CAT | H4 | 50.6° | 68.0° |
H2 | CAS | CAT | H3 | 49.7° | 68.5° |
H2 | CAS | CAT | H4 | 169.4° | 52.2° |
H3 | CAT | CAU | H5 | 41.4° | 47.7° |
H3 | CAT | CAU | H6 | 77.2° | 167.7° |
H4 | CAT | CAU | H5 | 161.1° | 73.0° |
H4 | CAT | CAU | H6 | 42.5° | 47.0° |
H7 | CBA | CAZ | H8 | 0.7° | 0.1° |
H8 | CAZ | CAY | H9 | 1.4° | 0.2° |
H9 | CAY | CAX | H10 | 2.3° | 0.1° |
H11 | CAQ | CAP | H13 | 155.5° | 174.8° |
H11 | CAQ | CAP | H14 | 35.6° | 65.2° |
H12 | CAQ | CAP | H13 | 83.6° | 54.9° |
H12 | CAQ | CAP | H14 | 156.5° | 174.9° |
H13 | CAP | CAO | H15 | 160.5° | 180.0° |
H13 | CAP | CAO | H16 | 79.1° | 60.0° |
H14 | CAP | CAO | H15 | 79.5° | 60.0° |
H14 | CAP | CAO | H16 | 40.9° | NaN° |
H15 | CAO | NAN | H17 | 23.9° | 120.1° |
H16 | CAO | NAN | H17 | 144.3° | 119.9° |
H18 | N | CA | H19 | 164.6° | 166.0° |
H19 | CA | CB | H20 | 62.3° | 59.8° |
H19 | CA | CB | H21 | 57.7° | 60.2° |
H19 | CA | CB | H22 | 177.7° | 179.7° |
H20 | CB | H21 | H22 | 120.0° | 120.1° |
H24 | CAI | CAJ | H25 | 3.9° | 0.2° |
H25 | CAJ | CAK | H26 | 4.0° | 0.1° |