KEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | NB | sing | 1.46Å | 1.44Å | |
| CAB | CB | sing | 1.50Å | 1.52Å | |
| CAB | CBB | sing | 1.53Å | 1.52Å | |
| NB | CA | sing | 1.34Å | 1.39Å | |
| OB | CB | doub | 1.21Å | 1.14Å | |
| CB | NA | sing | 1.34Å | 1.41Å | |
| CA | OA | doub | 1.21Å | 1.12Å | |
| CA | CAA | sing | 1.50Å | 1.50Å | |
| NA | CAA | sing | 1.46Å | 1.45Å | |
| CBB | CGB | sing | 1.51Å | 1.54Å | |
| CAA | CBA | sing | 1.53Å | 1.54Å | |
| CGB | CD3 | doub | 1.38Å | 1.36Å | Aromatic |
| CGB | CD4 | sing | 1.38Å | 1.37Å | Aromatic |
| CBA | CGA | sing | 1.51Å | 1.53Å | |
| CD3 | CE3 | sing | 1.38Å | 1.36Å | Aromatic |
| CGA | CD2 | doub | 1.38Å | 1.37Å | Aromatic |
| CGA | CD1 | sing | 1.38Å | 1.38Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.37Å | Aromatic |
| CD4 | CE4 | doub | 1.38Å | 1.37Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.37Å | Aromatic |
| CE2 | CZA | doub | 1.39Å | 1.37Å | Aromatic |
| CE1 | CZA | sing | 1.39Å | 1.35Å | Aromatic |
| CZA | OAX | sing | 1.36Å | 1.36Å | |
| CE3 | CZB | doub | 1.39Å | 1.35Å | Aromatic |
| CE4 | CZB | sing | 1.39Å | 1.36Å | Aromatic |
| CZB | OAY | sing | 1.36Å | 1.36Å | |
| OAY | CAY | sing | 1.43Å | 1.39Å | |
| NB | H1 | sing | 0.97Å | 1.00Å | |
| CD1 | H2 | sing | 1.08Å | 1.08Å | |
| CD2 | H3 | sing | 1.08Å | 1.08Å | |
| CD3 | H4 | sing | 1.08Å | 1.08Å | |
| CE1 | H5 | sing | 1.08Å | 1.08Å | |
| CE2 | H6 | sing | 1.08Å | 1.08Å | |
| CE3 | H7 | sing | 1.08Å | 1.08Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAY | H10 | sing | 1.09Å | 1.10Å | |
| CAY | H11 | sing | 1.09Å | 1.10Å | |
| CAY | H12 | sing | 1.09Å | 1.10Å | |
| CBA | H13 | sing | 1.09Å | 1.10Å | |
| CBA | H14 | sing | 1.09Å | 1.10Å | |
| CBB | H15 | sing | 1.09Å | 1.10Å | |
| CBB | H16 | sing | 1.09Å | 1.10Å | |
| CD4 | H17 | sing | 1.08Å | 1.08Å | |
| CE4 | H18 | sing | 1.08Å | 1.08Å | |
| NA | H19 | sing | 0.97Å | 1.00Å | |
| OAX | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NB | CAB | CB | 112.2° | 111.3° |
| NB | CAB | CBB | 108.5° | 109.1° |
| CAB | NB | CA | 126.4° | 122.9° |
| CAB | NB | H1 | 116.8° | 118.6° |
| NB | CAB | H9 | 109.1° | 109.2° |
| CB | CAB | CBB | 111.1° | 109.1° |
| CAB | CB | OB | 119.8° | 118.7° |
| CAB | CB | NA | 120.6° | 122.7° |
| CB | CAB | H9 | 108.0° | 109.1° |
| CAB | CBB | CGB | 116.4° | 109.4° |
| CBB | CAB | H9 | 107.9° | 109.1° |
| CAB | CBB | H15 | 107.7° | 109.5° |
| CAB | CBB | H16 | 107.7° | 109.5° |
| NB | CA | OA | 119.6° | 118.7° |
| NB | CA | CAA | 121.2° | 122.7° |
| CA | NB | H1 | 116.8° | 118.5° |
| OB | CB | NA | 119.6° | 118.6° |
| CB | NA | CAA | 125.0° | 122.8° |
| CB | NA | H19 | 117.5° | 118.6° |
| OA | CA | CAA | 119.2° | 118.6° |
| CA | CAA | NA | 112.0° | 111.3° |
| CA | CAA | CBA | 111.8° | 109.1° |
| CA | CAA | H8 | 107.5° | 109.1° |
| NA | CAA | CBA | 110.2° | 109.1° |
| NA | CAA | H8 | 108.1° | 109.1° |
| CAA | NA | H19 | 117.5° | 118.6° |
| CBB | CGB | CD3 | 119.9° | 119.9° |
| CBB | CGB | CD4 | 122.3° | 120.0° |
| CGB | CBB | H15 | 107.7° | 109.5° |
| CGB | CBB | H16 | 107.7° | 109.5° |
| CAA | CBA | CGA | 105.4° | 109.5° |
| CBA | CAA | H8 | 107.1° | 109.1° |
| CAA | CBA | H13 | 110.5° | 109.5° |
| CAA | CBA | H14 | 110.5° | 109.5° |
| CD3 | CGB | CD4 | 117.8° | 120.1° |
| CGB | CD3 | CE3 | 121.2° | 120.1° |
| CGB | CD3 | H4 | 119.4° | 119.9° |
| CGB | CD4 | CE4 | 120.1° | 120.0° |
| CGB | CD4 | H17 | 119.9° | 120.0° |
| CBA | CGA | CD2 | 120.7° | 120.0° |
| CBA | CGA | CD1 | 121.7° | 120.0° |
| CGA | CBA | H13 | 110.4° | 109.4° |
| CGA | CBA | H14 | 110.5° | 109.5° |
| CD3 | CE3 | CZB | 121.9° | 119.9° |
| CE3 | CD3 | H4 | 119.4° | 120.0° |
| CD3 | CE3 | H7 | 119.1° | 120.0° |
| CD2 | CGA | CD1 | 117.5° | 120.1° |
| CGA | CD2 | CE2 | 121.4° | 120.1° |
| CGA | CD2 | H3 | 119.3° | 119.9° |
| CGA | CD1 | CE1 | 120.2° | 120.1° |
| CGA | CD1 | H2 | 119.9° | 119.9° |
| CD2 | CE2 | CZA | 120.7° | 119.9° |
| CE2 | CD2 | H3 | 119.3° | 119.9° |
| CD2 | CE2 | H6 | 119.6° | 120.1° |
| CD4 | CE4 | CZB | 121.9° | 119.9° |
| CE4 | CD4 | H17 | 120.0° | 120.0° |
| CD4 | CE4 | H18 | 119.1° | 120.0° |
| CD1 | CE1 | CZA | 122.1° | 119.9° |
| CE1 | CD1 | H2 | 119.9° | 120.0° |
| CD1 | CE1 | H5 | 119.0° | 120.0° |
| CE2 | CZA | CE1 | 118.1° | 119.9° |
| CE2 | CZA | OAX | 118.7° | 120.1° |
| CZA | CE2 | H6 | 119.6° | 120.0° |
| CE1 | CZA | OAX | 123.2° | 120.0° |
| CZA | CE1 | H5 | 119.0° | 120.1° |
| CZA | OAX | H20 | 109.5° | 114.0° |
| CE3 | CZB | CE4 | 117.2° | 119.9° |
| CE3 | CZB | OAY | 120.2° | 120.0° |
| CZB | CE3 | H7 | 119.0° | 120.0° |
| CE4 | CZB | OAY | 122.6° | 120.0° |
| CZB | CE4 | H18 | 119.1° | 120.1° |
| CZB | OAY | CAY | 116.3° | 117.0° |
| OAY | CAY | H10 | 109.5° | 109.4° |
| OAY | CAY | H11 | 109.5° | 109.4° |
| OAY | CAY | H12 | 109.5° | 109.5° |
| H10 | CAY | H11 | 109.5° | 109.6° |
| H10 | CAY | H12 | 109.5° | 109.5° |
| H11 | CAY | H12 | 109.5° | 109.5° |
| H13 | CBA | H14 | 109.5° | 109.5° |
| H15 | CBB | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NB | CAB | CB | CBB | 121.7° | 120.4° |
| NB | CAB | CB | H9 | 120.2° | 120.5° |
| NB | CAB | CBB | H9 | 118.0° | 119.2° |
| CAB | NB | CA | H1 | 180.0° | 179.9° |
| NB | CAB | CB | OB | 172.7° | 160.3° |
| NB | CAB | CB | NA | 7.0° | 19.9° |
| CAB | NB | CA | OA | 180.0° | 180.0° |
| CAB | NB | CA | CAA | 0.1° | 0.2° |
| NB | CAB | CBB | CGB | 56.4° | 65.1° |
| NB | CAB | CBB | H15 | 177.4° | 55.0° |
| NB | CAB | CBB | H16 | 64.6° | 175.0° |
| CB | CAB | CBB | H9 | 118.2° | 119.1° |
| CB | CAB | NB | CA | 10.6° | 19.4° |
| CAB | CB | OB | NA | 179.8° | 179.8° |
| CAB | CB | NA | CAA | 7.3° | 0.2° |
| CB | CAB | CBB | CGB | 67.4° | 173.2° |
| CB | CAB | NB | H1 | 169.4° | 160.5° |
| CB | CAB | CBB | H15 | 53.7° | 66.8° |
| CB | CAB | CBB | H16 | 171.6° | 53.2° |
| CAB | CB | NA | H19 | 172.7° | 179.8° |
| CBB | CAB | NB | CA | 112.5° | 101.0° |
| CBB | CAB | CB | OB | 65.6° | 79.2° |
| CBB | CAB | CB | NA | 114.6° | 100.5° |
| CAB | CBB | CGB | H15 | 121.0° | 120.0° |
| CAB | CBB | CGB | H16 | 121.0° | 120.0° |
| CAB | CBB | CGB | CD3 | 92.8° | 90.0° |
| CAB | CBB | CGB | CD4 | 88.4° | 89.9° |
| CBB | CAB | NB | H1 | 67.5° | 79.1° |
| CAB | CBB | H15 | H16 | 116.8° | 120.0° |
| NB | CA | OA | CAA | 179.9° | 179.7° |
| NB | CA | CAA | NA | 13.5° | 20.0° |
| NB | CA | CAA | CBA | 110.6° | 100.5° |
| NB | CA | CAA | H8 | 132.1° | 140.4° |
| CA | NB | CAB | H9 | 130.2° | 139.9° |
| OB | CB | NA | CAA | 172.9° | 180.0° |
| OB | CB | CAB | H9 | 52.5° | 39.8° |
| OB | CB | NA | H19 | 7.0° | 0.4° |
| CB | NA | CAA | CA | 17.2° | 19.4° |
| CB | NA | CAA | H19 | 180.0° | 179.6° |
| CB | NA | CAA | CBA | 107.8° | 101.1° |
| CB | NA | CAA | H8 | 135.4° | 139.9° |
| NA | CB | CAB | H9 | 127.2° | 140.5° |
| OA | CA | CAA | NA | 166.4° | 160.3° |
| OA | CA | CAA | CBA | 69.5° | 79.2° |
| OA | CA | NB | H1 | 0.0° | 0.1° |
| OA | CA | CAA | H8 | 47.8° | 39.9° |
| CA | CAA | NA | CBA | 125.1° | 120.5° |
| CA | CAA | NA | H8 | 118.2° | 120.4° |
| CA | CAA | CBA | H8 | 117.5° | 119.1° |
| CA | CAA | CBA | CGA | 167.8° | 175.0° |
| CAA | CA | NB | H1 | 179.9° | 179.8° |
| CA | CAA | CBA | H13 | 72.9° | 65.1° |
| CA | CAA | CBA | H14 | 48.4° | 55.0° |
| CA | CAA | NA | H19 | 162.8° | 160.2° |
| NA | CAA | CBA | H8 | 117.4° | 119.1° |
| NA | CAA | CBA | CGA | 67.1° | 63.2° |
| NA | CAA | CBA | H13 | 52.3° | 56.7° |
| NA | CAA | CBA | H14 | 173.6° | 176.8° |
| CBB | CGB | CD3 | CD4 | 178.8° | 180.0° |
| CBB | CGB | CD3 | CE3 | 179.7° | 180.0° |
| CBB | CGB | CD4 | CE4 | 179.9° | 179.5° |
| CBB | CGB | CD3 | H4 | 0.3° | 0.3° |
| CGB | CBB | CAB | H9 | 174.4° | 54.1° |
| CGB | CBB | H15 | H16 | 116.8° | 120.0° |
| CBB | CGB | CD4 | H17 | 0.1° | 0.2° |
| CAA | CBA | CGA | H13 | 119.4° | 120.0° |
| CAA | CBA | CGA | H14 | 119.3° | 120.1° |
| CAA | CBA | CGA | CD2 | 92.8° | 90.0° |
| CAA | CBA | CGA | CD1 | 84.3° | 90.0° |
| CAA | CBA | H13 | H14 | 121.9° | 120.1° |
| CBA | CAA | NA | H19 | 72.1° | 79.3° |
| CGB | CD3 | CE3 | H4 | 180.0° | 179.7° |
| CD3 | CGB | CD4 | CE4 | 1.3° | 0.5° |
| CGB | CD3 | CE3 | CZB | 0.4° | 0.3° |
| CGB | CD3 | CE3 | H7 | 179.6° | 179.8° |
| CD3 | CGB | CBB | H15 | 146.1° | 30.0° |
| CD3 | CGB | CBB | H16 | 28.2° | 150.0° |
| CD3 | CGB | CD4 | H17 | 178.7° | 179.7° |
| CD4 | CGB | CD3 | CE3 | 0.8° | 0.1° |
| CGB | CD4 | CE4 | H17 | 180.0° | 179.3° |
| CGB | CD4 | CE4 | CZB | 0.5° | 0.8° |
| CD4 | CGB | CD3 | H4 | 179.1° | 179.8° |
| CD4 | CGB | CBB | H15 | 32.7° | 150.1° |
| CD4 | CGB | CBB | H16 | 150.6° | 30.0° |
| CGB | CD4 | CE4 | H18 | 179.4° | 179.3° |
| CBA | CGA | CD2 | CD1 | 177.2° | 180.0° |
| CBA | CGA | CD2 | CE2 | 178.1° | 179.5° |
| CBA | CGA | CD1 | CE1 | 176.8° | 180.0° |
| CBA | CGA | CD1 | H2 | 3.3° | 0.3° |
| CBA | CGA | CD2 | H3 | 1.9° | 0.3° |
| CGA | CBA | CAA | H8 | 50.3° | 55.9° |
| CGA | CBA | H13 | H14 | 121.9° | 120.0° |
| CD3 | CE3 | CZB | H7 | 180.0° | 179.9° |
| CD3 | CE3 | CZB | CE4 | 1.1° | 0.0° |
| CD3 | CE3 | CZB | OAY | 179.7° | 179.9° |
| CGA | CD2 | CE2 | H3 | 180.0° | 179.1° |
| CD2 | CGA | CD1 | CE1 | 0.4° | 0.0° |
| CGA | CD2 | CE2 | CZA | 2.3° | 0.8° |
| CD2 | CGA | CD1 | H2 | 179.6° | 179.7° |
| CGA | CD2 | CE2 | H6 | 177.7° | 179.2° |
| CD2 | CGA | CBA | H13 | 147.9° | 30.0° |
| CD2 | CGA | CBA | H14 | 26.6° | 150.0° |
| CD1 | CGA | CD2 | CE2 | 0.9° | 0.6° |
| CGA | CD1 | CE1 | H2 | 180.0° | 179.7° |
| CGA | CD1 | CE1 | CZA | 0.3° | 0.3° |
| CD1 | CGA | CD2 | H3 | 179.1° | 179.7° |
| CGA | CD1 | CE1 | H5 | 179.7° | 179.7° |
| CD1 | CGA | CBA | H13 | 35.1° | 150.0° |
| CD1 | CGA | CBA | H14 | 156.3° | 30.1° |
| CD2 | CE2 | CZA | H6 | 180.0° | 180.0° |
| CD2 | CE2 | CZA | CE1 | 2.4° | 0.5° |
| CD2 | CE2 | CZA | OAX | 177.9° | 179.5° |
| CD4 | CE4 | CZB | CE3 | 0.7° | 0.5° |
| CD4 | CE4 | CZB | H18 | 180.0° | 179.9° |
| CD4 | CE4 | CZB | OAY | 179.8° | 179.5° |
| CD1 | CE1 | CZA | CE2 | 1.1° | 0.0° |
| CD1 | CE1 | CZA | H5 | 180.0° | 180.0° |
| CD1 | CE1 | CZA | OAX | 179.2° | 180.0° |
| CE2 | CZA | CE1 | OAX | 179.7° | 180.0° |
| CZA | CE2 | CD2 | H3 | 177.7° | 179.9° |
| CE2 | CZA | CE1 | H5 | 178.9° | 180.0° |
| CE2 | CZA | OAX | H20 | 180.0° | 89.9° |
| CZA | CE1 | CD1 | H2 | 179.7° | 180.0° |
| CE1 | CZA | CE2 | H6 | 177.6° | 179.5° |
| CE1 | CZA | OAX | H20 | 0.3° | 90.1° |
| OAX | CZA | CE1 | H5 | 0.8° | 0.0° |
| OAX | CZA | CE2 | H6 | 2.1° | 0.5° |
| CE3 | CZB | CE4 | OAY | 179.1° | 180.0° |
| CE3 | CZB | OAY | CAY | 0.3° | 180.0° |
| CZB | CE3 | CD3 | H4 | 179.6° | 180.0° |
| CE3 | CZB | CE4 | H18 | 179.4° | 179.5° |
| CE4 | CZB | OAY | CAY | 178.8° | 0.1° |
| CE4 | CZB | CE3 | H7 | 178.9° | 179.9° |
| CZB | CE4 | CD4 | H17 | 179.4° | 180.0° |
| OAY | CZB | CE3 | H7 | 0.3° | 0.1° |
| CZB | OAY | CAY | H10 | 180.0° | 60.0° |
| CZB | OAY | CAY | H11 | 60.0° | 180.0° |
| CZB | OAY | CAY | H12 | 60.0° | 60.0° |
| OAY | CZB | CE4 | H18 | 0.2° | 0.4° |
| OAY | CAY | H10 | H11 | 120.0° | 119.9° |
| OAY | CAY | H10 | H12 | 120.0° | 120.0° |
| OAY | CAY | H11 | H12 | 120.0° | 120.0° |
| H1 | NB | CAB | H9 | 49.8° | 40.0° |
| H2 | CD1 | CE1 | H5 | 0.3° | 0.0° |
| H3 | CD2 | CE2 | H6 | 2.3° | 0.0° |
| H4 | CD3 | CE3 | H7 | 0.4° | 0.1° |
| H8 | CAA | CBA | H13 | 169.6° | 175.8° |
| H8 | CAA | CBA | H14 | 69.1° | 64.2° |
| H8 | CAA | NA | H19 | 44.6° | 39.8° |
| H9 | CAB | CBB | H15 | 64.5° | 174.2° |
| H9 | CAB | CBB | H16 | 53.4° | 65.8° |
| H10 | CAY | H11 | H12 | 120.0° | 120.1° |
| H17 | CD4 | CE4 | H18 | 0.6° | 0.0° |
