7BT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAC | CAE | doub | 1.35Å | 1.57Å | |
CAC | CAB | sing | 1.46Å | 1.54Å | |
NAA | CAG | sing | 1.46Å | 1.47Å | |
NAA | CAB | sing | 1.35Å | 1.33Å | |
CAE | CAF | sing | 1.47Å | 1.41Å | |
CAG | CAS | sing | 1.53Å | 1.57Å | |
CAB | OAD | doub | 1.22Å | 1.21Å | |
O5 | C1 | sing | 1.43Å | 1.47Å | |
O5 | C5 | sing | 1.43Å | 1.41Å | |
O6 | C6 | sing | 1.43Å | 1.50Å | |
C1 | CAS | sing | 1.53Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
CAX | CAF | doub | 1.40Å | 1.41Å | Aromatic |
CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.53Å | 1.50Å | |
CAF | CAT | sing | 1.40Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.53Å | 1.50Å | |
O4 | C4 | sing | 1.43Å | 1.38Å | |
OBA | CAW | sing | 1.36Å | 1.39Å | |
OBA | CBD | sing | 1.43Å | 1.43Å | |
C2 | O2 | sing | 1.43Å | 1.49Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
CAW | CAV | doub | 1.39Å | 1.40Å | Aromatic |
CAT | CAU | doub | 1.38Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.53Å | 1.57Å | |
CAV | CAU | sing | 1.39Å | 1.41Å | Aromatic |
CAV | OAZ | sing | 1.36Å | 1.35Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
CBC | OAZ | sing | 1.43Å | 1.44Å | |
CAU | OAY | sing | 1.36Å | 1.39Å | |
CBB | OAY | sing | 1.43Å | 1.45Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
CBB | H6 | sing | 1.09Å | 1.10Å | |
CBB | H7 | sing | 1.09Å | 1.10Å | |
CBB | H8 | sing | 1.09Å | 1.10Å | |
CAT | H9 | sing | 1.08Å | 1.08Å | |
CBC | H10 | sing | 1.09Å | 1.10Å | |
CBC | H11 | sing | 1.09Å | 1.10Å | |
CBC | H12 | sing | 1.09Å | 1.10Å | |
CBD | H13 | sing | 1.09Å | 1.10Å | |
CBD | H14 | sing | 1.09Å | 1.10Å | |
CBD | H15 | sing | 1.09Å | 1.10Å | |
CAX | H16 | sing | 1.08Å | 1.08Å | |
CAE | H17 | sing | 1.08Å | 1.08Å | |
CAC | H18 | sing | 1.08Å | 1.08Å | |
NAA | H19 | sing | 0.97Å | 1.00Å | |
CAG | H20 | sing | 1.09Å | 1.10Å | |
CAG | H21 | sing | 1.09Å | 1.10Å | |
CAS | H22 | sing | 1.09Å | 1.10Å | |
CAS | H23 | sing | 1.09Å | 1.10Å | |
C1 | H24 | sing | 1.09Å | 1.10Å | |
O6 | H25 | sing | 0.97Å | 0.95Å | |
O4 | H26 | sing | 0.97Å | 0.95Å | |
O3 | H27 | sing | 0.97Å | 0.95Å | |
C2 | H28 | sing | 1.09Å | 1.10Å | |
O2 | H29 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAE | CAC | CAB | 121.9° | 120.0° |
CAC | CAE | CAF | 123.1° | 120.0° |
CAC | CAE | H17 | 118.4° | 120.0° |
CAE | CAC | H18 | 119.1° | 119.9° |
CAC | CAB | NAA | 120.4° | 120.1° |
CAC | CAB | OAD | 118.7° | 120.0° |
CAB | CAC | H18 | 119.1° | 120.0° |
CAG | NAA | CAB | 125.5° | 120.0° |
NAA | CAG | CAS | 115.4° | 109.4° |
CAG | NAA | H19 | 117.3° | 120.0° |
NAA | CAG | H20 | 108.0° | 109.4° |
NAA | CAG | H21 | 107.9° | 109.5° |
NAA | CAB | OAD | 120.2° | 120.0° |
CAB | NAA | H19 | 117.2° | 120.0° |
CAE | CAF | CAX | 122.5° | 120.1° |
CAE | CAF | CAT | 118.2° | 120.1° |
CAF | CAE | H17 | 118.5° | 120.0° |
CAG | CAS | C1 | 105.5° | 109.4° |
CAS | CAG | H20 | 108.0° | 109.5° |
CAS | CAG | H21 | 108.0° | 109.5° |
CAG | CAS | H22 | 110.5° | 109.5° |
CAG | CAS | H23 | 110.5° | 109.5° |
C1 | O5 | C5 | 115.5° | 114.1° |
O5 | C1 | CAS | 111.1° | 109.5° |
O5 | C1 | C2 | 107.9° | 109.4° |
O5 | C1 | H24 | 107.2° | 109.5° |
O5 | C5 | C6 | 108.9° | 109.5° |
O5 | C5 | C4 | 109.2° | 109.4° |
O5 | C5 | H2 | 110.9° | 109.5° |
O6 | C6 | C5 | 106.9° | 109.4° |
O6 | C6 | H3 | 110.1° | 109.5° |
O6 | C6 | H4 | 110.1° | 109.5° |
C6 | O6 | H25 | 109.5° | 114.0° |
CAS | C1 | C2 | 117.2° | 109.5° |
C1 | CAS | H22 | 110.4° | 109.4° |
C1 | CAS | H23 | 110.4° | 109.5° |
CAS | C1 | H24 | 106.5° | 109.5° |
C1 | C2 | O2 | 108.5° | 109.5° |
C1 | C2 | C3 | 112.2° | 109.1° |
C2 | C1 | H24 | 106.4° | 109.4° |
C1 | C2 | H28 | 109.2° | 109.5° |
CAF | CAX | CAW | 121.4° | 120.0° |
CAX | CAF | CAT | 119.3° | 119.8° |
CAF | CAX | H16 | 119.3° | 120.0° |
CAX | CAW | OBA | 120.4° | 119.9° |
CAX | CAW | CAV | 118.1° | 120.1° |
CAW | CAX | H16 | 119.3° | 120.0° |
C6 | C5 | C4 | 108.8° | 109.5° |
C6 | C5 | H2 | 109.5° | 109.5° |
C5 | C6 | H3 | 110.1° | 109.4° |
C5 | C6 | H4 | 110.1° | 109.5° |
CAF | CAT | CAU | 120.5° | 119.9° |
CAF | CAT | H9 | 119.7° | 120.0° |
C5 | C4 | O4 | 115.2° | 109.6° |
C5 | C4 | C3 | 107.7° | 109.2° |
C5 | C4 | H1 | 108.6° | 109.5° |
C4 | C5 | H2 | 109.6° | 109.5° |
O4 | C4 | C3 | 107.1° | 109.5° |
O4 | C4 | H1 | 110.3° | 109.5° |
C4 | O4 | H26 | 109.5° | 114.0° |
CAW | OBA | CBD | 122.6° | 117.1° |
OBA | CAW | CAV | 121.3° | 120.0° |
OBA | CBD | H13 | 109.5° | 109.4° |
OBA | CBD | H14 | 109.4° | 109.5° |
OBA | CBD | H15 | 109.5° | 109.5° |
O2 | C2 | C3 | 108.0° | 109.5° |
O2 | C2 | H28 | 109.7° | 109.5° |
C2 | O2 | H29 | 109.5° | 114.0° |
C2 | C3 | C4 | 109.0° | 109.1° |
C2 | C3 | O3 | 109.1° | 109.5° |
C2 | C3 | H5 | 109.4° | 109.6° |
C3 | C2 | H28 | 109.2° | 109.6° |
CAW | CAV | CAU | 122.5° | 120.2° |
CAW | CAV | OAZ | 118.5° | 119.9° |
CAT | CAU | CAV | 118.1° | 120.1° |
CAT | CAU | OAY | 123.8° | 120.0° |
CAU | CAT | H9 | 119.7° | 120.0° |
C4 | C3 | O3 | 109.4° | 109.5° |
C3 | C4 | H1 | 107.7° | 109.5° |
C4 | C3 | H5 | 108.8° | 109.6° |
CAU | CAV | OAZ | 119.1° | 119.9° |
CAV | CAU | OAY | 118.1° | 120.0° |
CAV | OAZ | CBC | 112.5° | 117.0° |
O3 | C3 | H5 | 111.1° | 109.5° |
C3 | O3 | H27 | 109.5° | 114.0° |
OAZ | CBC | H10 | 109.5° | 109.4° |
OAZ | CBC | H11 | 109.4° | 109.5° |
OAZ | CBC | H12 | 109.4° | 109.5° |
CAU | OAY | CBB | 115.6° | 117.0° |
OAY | CBB | H6 | 109.5° | 109.4° |
OAY | CBB | H7 | 109.5° | 109.4° |
OAY | CBB | H8 | 109.5° | 109.5° |
H3 | C6 | H4 | 109.5° | 109.5° |
H6 | CBB | H7 | 109.5° | 109.5° |
H6 | CBB | H8 | 109.5° | 109.5° |
H7 | CBB | H8 | 109.5° | 109.5° |
H10 | CBC | H11 | 109.5° | 109.5° |
H10 | CBC | H12 | 109.5° | 109.5° |
H11 | CBC | H12 | 109.5° | 109.5° |
H13 | CBD | H14 | 109.5° | 109.5° |
H13 | CBD | H15 | 109.5° | 109.4° |
H14 | CBD | H15 | 109.5° | 109.5° |
H20 | CAG | H21 | 109.5° | 109.6° |
H22 | CAS | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAE | CAC | CAB | H18 | 180.0° | 179.9° |
CAE | CAC | CAB | NAA | 178.6° | 172.7° |
CAC | CAE | CAF | H17 | 180.0° | 180.0° |
CAE | CAC | CAB | OAD | 10.7° | 7.4° |
CAC | CAE | CAF | CAX | 47.2° | 136.2° |
CAC | CAE | CAF | CAT | 132.8° | 44.1° |
CAC | CAB | NAA | CAG | 179.1° | 180.0° |
CAC | CAB | NAA | OAD | 170.6° | 179.9° |
CAB | CAC | CAE | CAF | 11.7° | 10.1° |
CAB | CAC | CAE | H17 | 168.3° | 169.9° |
CAC | CAB | NAA | H19 | 0.9° | 0.0° |
CAG | NAA | CAB | H19 | 180.0° | 180.0° |
NAA | CAG | CAS | H20 | 120.9° | 119.9° |
NAA | CAG | CAS | H21 | 120.8° | 120.0° |
CAG | NAA | CAB | OAD | 10.3° | 0.0° |
NAA | CAG | CAS | C1 | 140.4° | 180.0° |
NAA | CAG | H20 | H21 | 117.3° | 120.0° |
NAA | CAG | CAS | H22 | 100.2° | 60.1° |
NAA | CAG | CAS | H23 | 21.1° | 60.0° |
CAB | NAA | CAG | CAS | 16.6° | 180.0° |
NAA | CAB | CAC | H18 | 1.4° | 7.3° |
CAB | NAA | CAG | H20 | 104.3° | 60.1° |
CAB | NAA | CAG | H21 | 137.4° | 60.0° |
CAE | CAF | CAX | CAT | 180.0° | 179.7° |
CAE | CAF | CAX | CAW | 176.8° | 179.9° |
CAE | CAF | CAT | CAU | 179.4° | 179.7° |
CAE | CAF | CAT | H9 | 0.6° | 0.3° |
CAE | CAF | CAX | H16 | 3.2° | 0.3° |
CAF | CAE | CAC | H18 | 168.3° | 169.8° |
CAG | CAS | C1 | O5 | 51.0° | 65.1° |
CAG | CAS | C1 | H22 | 119.4° | 120.0° |
CAG | CAS | C1 | H23 | 119.4° | 120.0° |
CAG | CAS | C1 | C2 | 175.7° | 175.0° |
CAS | CAG | NAA | H19 | 163.4° | 0.0° |
CAS | CAG | H20 | H21 | 117.3° | 120.1° |
CAG | CAS | H22 | H23 | 121.8° | 120.1° |
CAG | CAS | C1 | H24 | 65.3° | 55.0° |
OAD | CAB | CAC | H18 | 169.3° | 172.7° |
OAD | CAB | NAA | H19 | 169.7° | 180.0° |
O5 | C1 | CAS | C2 | 124.7° | 119.9° |
O5 | C1 | CAS | H24 | 116.3° | 120.1° |
O5 | C1 | C2 | H24 | 114.8° | 120.0° |
C1 | O5 | C5 | C6 | 176.1° | 178.9° |
C1 | O5 | C5 | C4 | 65.3° | 61.2° |
O5 | C1 | C2 | O2 | 170.8° | 177.5° |
O5 | C1 | C2 | C3 | 51.5° | 57.6° |
C1 | O5 | C5 | H2 | 55.6° | 58.8° |
O5 | C1 | CAS | H22 | 68.4° | 54.9° |
O5 | C1 | CAS | H23 | 170.4° | 174.9° |
O5 | C1 | C2 | H28 | 69.6° | 62.4° |
O5 | C5 | C6 | O6 | 67.5° | 65.1° |
C5 | O5 | C1 | CAS | 71.6° | 58.8° |
C5 | O5 | C1 | C2 | 58.2° | 61.2° |
O5 | C5 | C6 | C4 | 118.9° | 119.9° |
O5 | C5 | C6 | H2 | 121.4° | 120.1° |
O5 | C5 | C4 | H2 | 121.6° | 120.0° |
O5 | C5 | C4 | O4 | 57.7° | 62.3° |
O5 | C5 | C4 | C3 | 61.7° | 57.6° |
O5 | C5 | C4 | H1 | 178.1° | 177.5° |
O5 | C5 | C6 | H3 | 52.1° | 175.0° |
O5 | C5 | C6 | H4 | 173.0° | 54.9° |
C5 | O5 | C1 | H24 | 172.5° | 178.9° |
O6 | C6 | C5 | H3 | 119.6° | 119.9° |
O6 | C6 | C5 | H4 | 119.6° | 120.0° |
O6 | C6 | C5 | C4 | 173.7° | 175.0° |
O6 | C6 | C5 | H2 | 53.9° | 55.0° |
O6 | C6 | H3 | H4 | 121.2° | 120.0° |
CAS | C1 | C2 | H24 | 118.9° | 120.0° |
CAS | C1 | C2 | O2 | 44.6° | 57.5° |
CAS | C1 | C2 | C3 | 74.7° | 62.4° |
C1 | CAS | CAG | H20 | 19.5° | 60.1° |
C1 | CAS | CAG | H21 | 98.7° | 60.0° |
C1 | CAS | H22 | H23 | 121.8° | 120.0° |
CAS | C1 | C2 | H28 | 164.1° | 177.6° |
C1 | C2 | O2 | C3 | 121.9° | 119.7° |
C1 | C2 | O2 | H28 | 119.2° | 120.2° |
C1 | C2 | C3 | H28 | 121.1° | 119.9° |
C1 | C2 | C3 | C4 | 53.6° | 57.0° |
C1 | C2 | C3 | O3 | 173.0° | 176.8° |
C1 | C2 | C3 | H5 | 65.3° | 63.0° |
C2 | C1 | CAS | H22 | 56.4° | 65.0° |
C2 | C1 | CAS | H23 | 64.9° | 55.0° |
C1 | C2 | O2 | H29 | 180.0° | 180.0° |
CAF | CAX | CAW | H16 | 180.0° | 179.8° |
CAF | CAX | CAW | OBA | 179.1° | 179.8° |
CAF | CAX | CAW | CAV | 4.2° | 0.2° |
CAX | CAF | CAT | CAU | 0.6° | 0.0° |
CAX | CAF | CAT | H9 | 179.4° | 180.0° |
CAX | CAF | CAE | H17 | 132.8° | 43.8° |
CAW | CAX | CAF | CAT | 3.2° | 0.2° |
CAX | CAW | OBA | CAV | 174.8° | 180.0° |
CAX | CAW | OBA | CBD | 130.4° | 0.0° |
CAX | CAW | CAV | CAU | 2.7° | 0.0° |
CAX | CAW | CAV | OAZ | 177.8° | 180.0° |
C6 | C5 | C4 | H2 | 119.7° | 120.1° |
C6 | C5 | C4 | O4 | 61.0° | 57.6° |
C6 | C5 | C4 | C3 | 179.6° | 177.6° |
C6 | C5 | C4 | H1 | 63.2° | 62.5° |
C5 | C6 | H3 | H4 | 121.2° | 120.0° |
C5 | C6 | O6 | H25 | 180.0° | 180.0° |
CAF | CAT | CAU | H9 | 180.0° | 180.0° |
CAF | CAT | CAU | CAV | 0.9° | 0.2° |
CAF | CAT | CAU | OAY | 179.8° | 180.0° |
CAT | CAF | CAX | H16 | 176.8° | 180.0° |
CAT | CAF | CAE | H17 | 47.2° | 135.9° |
C5 | C4 | O4 | C3 | 119.7° | 119.7° |
C5 | C4 | O4 | H1 | 123.4° | 120.1° |
C5 | C4 | C3 | C2 | 57.1° | 57.0° |
C5 | C4 | C3 | H1 | 117.0° | 119.9° |
C5 | C4 | C3 | O3 | 176.3° | 176.9° |
C4 | C5 | C6 | H3 | 66.8° | 55.1° |
C4 | C5 | C6 | H4 | 54.1° | 65.0° |
C5 | C4 | C3 | H5 | 62.1° | 62.9° |
C5 | C4 | O4 | H26 | 180.0° | 60.3° |
O4 | C4 | C3 | C2 | 67.3° | 63.0° |
O4 | C4 | C3 | H1 | 118.6° | 120.1° |
O4 | C4 | C3 | O3 | 51.9° | 56.9° |
O4 | C4 | C5 | H2 | 179.3° | 177.7° |
O4 | C4 | C3 | H5 | 173.5° | 177.1° |
OBA | CAW | CAV | CAU | 177.6° | 180.0° |
OBA | CAW | CAV | OAZ | 2.9° | 0.0° |
CAW | OBA | CBD | H13 | 180.0° | 60.0° |
CAW | OBA | CBD | H14 | 60.0° | 60.0° |
CAW | OBA | CBD | H15 | 60.0° | 179.9° |
OBA | CAW | CAX | H16 | 0.9° | 0.0° |
CBD | OBA | CAW | CAV | 54.9° | 180.0° |
OBA | CBD | H13 | H14 | 120.0° | 120.0° |
OBA | CBD | H13 | H15 | 120.0° | 120.0° |
OBA | CBD | H14 | H15 | 120.0° | 120.0° |
O2 | C2 | C3 | H28 | 119.3° | 120.2° |
O2 | C2 | C3 | C4 | 173.2° | 176.9° |
O2 | C2 | C3 | O3 | 67.4° | 63.2° |
O2 | C2 | C3 | H5 | 54.3° | 57.0° |
O2 | C2 | C1 | H24 | 74.4° | 62.5° |
C2 | C3 | C4 | O3 | 119.2° | 119.9° |
C2 | C3 | C4 | H5 | 119.2° | 119.9° |
C2 | C3 | O3 | H5 | 120.7° | 120.2° |
C2 | C3 | C4 | H1 | 174.1° | 176.9° |
C3 | C2 | C1 | H24 | 166.3° | 177.6° |
C2 | C3 | O3 | H27 | 180.0° | 179.6° |
C3 | C2 | O2 | H29 | 58.1° | 60.3° |
CAW | CAV | CAU | CAT | 0.1° | 0.3° |
CAW | CAV | CAU | OAZ | 179.5° | 179.9° |
CAW | CAV | OAZ | CBC | 75.3° | 89.9° |
CAW | CAV | CAU | OAY | 178.8° | 180.0° |
CAV | CAW | CAX | H16 | 175.8° | 180.0° |
CAT | CAU | CAV | OAY | 179.0° | 179.8° |
CAT | CAU | CAV | OAZ | 179.7° | 179.8° |
CAT | CAU | OAY | CBB | 43.8° | 0.0° |
C4 | C3 | O3 | H5 | 120.2° | 120.2° |
C3 | C4 | C5 | H2 | 59.9° | 62.4° |
C3 | C4 | O4 | H26 | 60.3° | 180.0° |
C4 | C3 | O3 | H27 | 60.9° | 60.0° |
C4 | C3 | C2 | H28 | 67.6° | 63.0° |
CAU | CAV | OAZ | CBC | 105.2° | 90.0° |
CAV | CAU | OAY | CBB | 137.3° | 179.7° |
CAV | CAU | CAT | H9 | 179.1° | 179.8° |
OAZ | CAV | CAU | OAY | 0.7° | 0.0° |
CAV | OAZ | CBC | H10 | 180.0° | 180.0° |
CAV | OAZ | CBC | H11 | 60.0° | 60.0° |
CAV | OAZ | CBC | H12 | 60.0° | 60.0° |
O3 | C3 | C4 | H1 | 66.7° | 63.3° |
O3 | C3 | C2 | H28 | 51.8° | 56.9° |
OAZ | CBC | H10 | H11 | 120.0° | 120.0° |
OAZ | CBC | H10 | H12 | 120.0° | 120.0° |
OAZ | CBC | H11 | H12 | 120.0° | 120.0° |
CAU | OAY | CBB | H6 | 180.0° | 60.0° |
CAU | OAY | CBB | H7 | 60.0° | 60.0° |
CAU | OAY | CBB | H8 | 60.0° | 180.0° |
OAY | CAU | CAT | H9 | 0.2° | 0.0° |
OAY | CBB | H6 | H7 | 120.0° | 119.9° |
OAY | CBB | H6 | H8 | 120.0° | 120.0° |
OAY | CBB | H7 | H8 | 120.0° | 120.0° |
H1 | C4 | C5 | H2 | 56.4° | 57.5° |
H1 | C4 | C3 | H5 | 54.9° | 56.9° |
H1 | C4 | O4 | H26 | 56.6° | 59.9° |
H2 | C5 | C6 | H3 | 173.5° | 64.9° |
H2 | C5 | C6 | H4 | 65.6° | 175.0° |
H3 | C6 | O6 | H25 | 60.4° | 60.0° |
H4 | C6 | O6 | H25 | 60.4° | 60.0° |
H5 | C3 | O3 | H27 | 59.3° | 60.2° |
H5 | C3 | C2 | H28 | 173.6° | 177.1° |
H6 | CBB | H7 | H8 | 120.0° | 120.1° |
H10 | CBC | H11 | H12 | 120.1° | 120.0° |
H13 | CBD | H14 | H15 | 120.0° | 120.0° |
H17 | CAE | CAC | H18 | 11.7° | 10.1° |
H19 | NAA | CAG | H20 | 75.7° | 120.0° |
H19 | NAA | CAG | H21 | 42.6° | 120.0° |
H20 | CAG | CAS | H22 | 138.9° | 180.0° |
H20 | CAG | CAS | H23 | 99.8° | 59.9° |
H21 | CAG | CAS | H22 | 20.7° | 59.9° |
H21 | CAG | CAS | H23 | 141.9° | 180.0° |
H22 | CAS | C1 | H24 | 175.3° | 175.0° |
H23 | CAS | C1 | H24 | 54.1° | 65.0° |
H24 | C1 | C2 | H28 | 45.2° | 57.6° |
H28 | C2 | O2 | H29 | 60.8° | 59.9° |