1ED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CZA | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CZA | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CE2 | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CE1 | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| OHB | CZB | sing | 1.36Å | 1.36Å | |
| CZB | CE4 | doub | 1.39Å | 1.39Å | Aromatic |
| CZB | CE3 | sing | 1.39Å | 1.40Å | Aromatic |
| CD2 | CGA | doub | 1.38Å | 1.40Å | Aromatic |
| CE4 | CD4 | sing | 1.38Å | 1.40Å | Aromatic |
| CE3 | CD3 | doub | 1.38Å | 1.40Å | Aromatic |
| CD1 | CGA | sing | 1.38Å | 1.40Å | Aromatic |
| CD4 | CGB | doub | 1.38Å | 1.40Å | Aromatic |
| CD3 | CGB | sing | 1.38Å | 1.40Å | Aromatic |
| CGB | CBB | sing | 1.51Å | 1.52Å | |
| CGA | CBA | sing | 1.51Å | 1.52Å | |
| CBB | CAB | sing | 1.53Å | 1.54Å | |
| CBA | CAA | sing | 1.53Å | 1.54Å | |
| CAB | NB | sing | 1.46Å | 1.46Å | |
| CAB | CB | sing | 1.50Å | 1.51Å | |
| NB | CA | sing | 1.34Å | 1.34Å | |
| CB | OB | doub | 1.21Å | 1.22Å | |
| CB | NA | sing | 1.34Å | 1.33Å | |
| CA | CAA | sing | 1.50Å | 1.52Å | |
| CA | OA | doub | 1.21Å | 1.23Å | |
| NA | CAA | sing | 1.46Å | 1.46Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CBB | H2 | sing | 1.09Å | 1.10Å | |
| CBB | H3 | sing | 1.09Å | 1.10Å | |
| CD4 | H4 | sing | 1.08Å | 1.08Å | |
| CE4 | H5 | sing | 1.08Å | 1.08Å | |
| OHB | H6 | sing | 0.97Å | 0.95Å | |
| CE3 | H7 | sing | 1.08Å | 1.08Å | |
| CD3 | H8 | sing | 1.08Å | 1.08Å | |
| NB | H9 | sing | 0.97Å | 1.00Å | |
| NA | H10 | sing | 0.97Å | 1.00Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CBA | H12 | sing | 1.09Å | 1.10Å | |
| CBA | H13 | sing | 1.09Å | 1.10Å | |
| CD1 | H14 | sing | 1.08Å | 1.08Å | |
| CE1 | H15 | sing | 1.08Å | 1.08Å | |
| CZA | H16 | sing | 1.08Å | 1.08Å | |
| CE2 | H17 | sing | 1.08Å | 1.08Å | |
| CD2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE2 | CZA | CE1 | 119.7° | 120.0° |
| CZA | CE2 | CD2 | 120.4° | 120.0° |
| CE2 | CZA | H16 | 120.2° | 120.0° |
| CZA | CE2 | H17 | 119.8° | 120.0° |
| CZA | CE1 | CD1 | 119.9° | 120.0° |
| CZA | CE1 | H15 | 120.0° | 120.0° |
| CE1 | CZA | H16 | 120.2° | 120.0° |
| CE2 | CD2 | CGA | 120.0° | 120.0° |
| CD2 | CE2 | H17 | 119.8° | 120.0° |
| CE2 | CD2 | H18 | 120.0° | 120.0° |
| CE1 | CD1 | CGA | 120.6° | 120.0° |
| CE1 | CD1 | H14 | 119.7° | 120.0° |
| CD1 | CE1 | H15 | 120.0° | 120.0° |
| OHB | CZB | CE4 | 119.0° | 120.0° |
| OHB | CZB | CE3 | 120.6° | 120.1° |
| CZB | OHB | H6 | 109.5° | 114.0° |
| CE4 | CZB | CE3 | 120.4° | 119.9° |
| CZB | CE4 | CD4 | 119.9° | 119.9° |
| CZB | CE4 | H5 | 120.0° | 120.0° |
| CZB | CE3 | CD3 | 119.5° | 120.0° |
| CZB | CE3 | H7 | 120.3° | 120.0° |
| CD2 | CGA | CD1 | 119.5° | 120.0° |
| CD2 | CGA | CBA | 120.3° | 120.0° |
| CGA | CD2 | H18 | 120.0° | 120.0° |
| CE4 | CD4 | CGB | 120.5° | 120.1° |
| CE4 | CD4 | H4 | 119.7° | 120.0° |
| CD4 | CE4 | H5 | 120.1° | 120.1° |
| CE3 | CD3 | CGB | 120.5° | 120.0° |
| CD3 | CE3 | H7 | 120.2° | 120.0° |
| CE3 | CD3 | H8 | 119.7° | 120.0° |
| CD1 | CGA | CBA | 120.2° | 120.0° |
| CGA | CD1 | H14 | 119.7° | 120.0° |
| CD4 | CGB | CD3 | 119.2° | 120.1° |
| CD4 | CGB | CBB | 119.9° | 120.0° |
| CGB | CD4 | H4 | 119.8° | 120.0° |
| CD3 | CGB | CBB | 120.8° | 119.9° |
| CGB | CD3 | H8 | 119.7° | 120.0° |
| CGB | CBB | CAB | 107.7° | 109.5° |
| CGB | CBB | H2 | 109.9° | 109.4° |
| CGB | CBB | H3 | 109.9° | 109.5° |
| CGA | CBA | CAA | 113.6° | 109.5° |
| CGA | CBA | H12 | 108.4° | 109.4° |
| CGA | CBA | H13 | 108.4° | 109.5° |
| CBB | CAB | NB | 110.7° | 109.1° |
| CBB | CAB | CB | 112.1° | 109.1° |
| CBB | CAB | H1 | 106.7° | 109.0° |
| CAB | CBB | H2 | 109.9° | 109.5° |
| CAB | CBB | H3 | 109.9° | 109.5° |
| CBA | CAA | CA | 113.1° | 109.1° |
| CBA | CAA | NA | 109.9° | 109.3° |
| CBA | CAA | H11 | 106.0° | 109.1° |
| CAA | CBA | H12 | 108.4° | 109.5° |
| CAA | CBA | H13 | 108.4° | 109.5° |
| NB | CAB | CB | 112.2° | 111.3° |
| CAB | NB | CA | 125.1° | 122.8° |
| NB | CAB | H1 | 107.7° | 109.1° |
| CAB | NB | H9 | 117.4° | 118.6° |
| CAB | CB | OB | 119.5° | 118.6° |
| CAB | CB | NA | 119.1° | 122.7° |
| CB | CAB | H1 | 107.1° | 109.1° |
| NB | CA | CAA | 118.5° | 122.8° |
| NB | CA | OA | 121.0° | 118.6° |
| CA | NB | H9 | 117.4° | 118.6° |
| OB | CB | NA | 121.4° | 118.6° |
| CB | NA | CAA | 125.0° | 122.8° |
| CB | NA | H10 | 117.5° | 118.6° |
| CAA | CA | OA | 120.5° | 118.7° |
| CA | CAA | NA | 114.0° | 111.2° |
| CA | CAA | H11 | 106.3° | 109.1° |
| CAA | NA | H10 | 117.5° | 118.6° |
| NA | CAA | H11 | 107.0° | 109.0° |
| H2 | CBB | H3 | 109.5° | 109.4° |
| H12 | CBA | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE2 | CZA | CE1 | H16 | 180.0° | 179.7° |
| CZA | CE2 | CD2 | H17 | 180.0° | 179.7° |
| CE2 | CZA | CE1 | CD1 | 0.1° | 0.0° |
| CZA | CE2 | CD2 | CGA | 0.8° | 0.6° |
| CE2 | CZA | CE1 | H15 | 179.9° | 180.0° |
| CZA | CE2 | CD2 | H18 | 179.2° | 180.0° |
| CE1 | CZA | CE2 | CD2 | 0.2° | 0.3° |
| CZA | CE1 | CD1 | H15 | 180.0° | 180.0° |
| CZA | CE1 | CD1 | CGA | 0.2° | 0.0° |
| CZA | CE1 | CD1 | H14 | 179.9° | 180.0° |
| CE1 | CZA | CE2 | H17 | 179.8° | 180.0° |
| CE2 | CD2 | CGA | H18 | 180.0° | 179.4° |
| CE2 | CD2 | CGA | CD1 | 1.0° | 0.6° |
| CE2 | CD2 | CGA | CBA | 179.7° | 179.7° |
| CD2 | CE2 | CZA | H16 | 179.8° | 180.0° |
| CE1 | CD1 | CGA | CD2 | 0.7° | 0.3° |
| CE1 | CD1 | CGA | H14 | 180.0° | 180.0° |
| CE1 | CD1 | CGA | CBA | 180.0° | 180.0° |
| CD1 | CE1 | CZA | H16 | 179.9° | 179.7° |
| OHB | CZB | CE4 | CE3 | 179.7° | 180.0° |
| OHB | CZB | CE4 | CD4 | 179.9° | 180.0° |
| OHB | CZB | CE3 | CD3 | 179.7° | 179.7° |
| OHB | CZB | CE4 | H5 | 0.1° | 0.0° |
| OHB | CZB | CE3 | H7 | 0.3° | 0.1° |
| CZB | CE4 | CD4 | H5 | 180.0° | 180.0° |
| CE4 | CZB | CE3 | CD3 | 0.0° | 0.2° |
| CZB | CE4 | CD4 | CGB | 0.0° | 0.0° |
| CZB | CE4 | CD4 | H4 | 180.0° | 180.0° |
| CE4 | CZB | OHB | H6 | 180.0° | 90.0° |
| CE4 | CZB | CE3 | H7 | 180.0° | 180.0° |
| CE3 | CZB | CE4 | CD4 | 0.2° | 0.0° |
| CZB | CE3 | CD3 | H7 | 180.0° | 179.8° |
| CZB | CE3 | CD3 | CGB | 0.3° | 0.5° |
| CE3 | CZB | CE4 | H5 | 179.8° | 180.0° |
| CE3 | CZB | OHB | H6 | 0.3° | 89.9° |
| CZB | CE3 | CD3 | H8 | 179.7° | 180.0° |
| CD2 | CGA | CD1 | CBA | 179.3° | 179.8° |
| CD2 | CGA | CBA | CAA | 89.1° | 90.3° |
| CD2 | CGA | CBA | H12 | 150.3° | 149.7° |
| CD2 | CGA | CBA | H13 | 31.5° | 29.8° |
| CD2 | CGA | CD1 | H14 | 179.3° | 179.7° |
| CGA | CD2 | CE2 | H17 | 179.2° | 179.7° |
| CE4 | CD4 | CGB | H4 | 180.0° | 180.0° |
| CE4 | CD4 | CGB | CD3 | 0.3° | 0.2° |
| CE4 | CD4 | CGB | CBB | 179.1° | 180.0° |
| CE3 | CD3 | CGB | CD4 | 0.4° | 0.5° |
| CE3 | CD3 | CGB | H8 | 180.0° | 179.6° |
| CE3 | CD3 | CGB | CBB | 178.9° | 179.7° |
| CD1 | CGA | CBA | CAA | 91.6° | 89.9° |
| CD1 | CGA | CBA | H12 | 29.0° | 30.0° |
| CD1 | CGA | CBA | H13 | 147.8° | 150.0° |
| CGA | CD1 | CE1 | H15 | 179.9° | 180.0° |
| CD1 | CGA | CD2 | H18 | 179.0° | 180.0° |
| CD4 | CGB | CD3 | CBB | 179.4° | 179.8° |
| CD4 | CGB | CBB | CAB | 85.9° | 89.9° |
| CD4 | CGB | CBB | H2 | 154.3° | 30.0° |
| CD4 | CGB | CBB | H3 | 33.8° | 150.0° |
| CGB | CD4 | CE4 | H5 | 179.9° | 180.0° |
| CD4 | CGB | CD3 | H8 | 179.6° | 180.0° |
| CD3 | CGB | CBB | CAB | 93.4° | 90.3° |
| CD3 | CGB | CBB | H2 | 26.3° | 149.8° |
| CD3 | CGB | CBB | H3 | 146.8° | 29.8° |
| CD3 | CGB | CD4 | H4 | 179.7° | 179.8° |
| CGB | CD3 | CE3 | H7 | 179.7° | 179.7° |
| CGB | CBB | CAB | H2 | 119.7° | 120.0° |
| CGB | CBB | CAB | H3 | 119.7° | 120.0° |
| CGB | CBB | CAB | NB | 67.5° | 65.0° |
| CGB | CBB | CAB | CB | 166.3° | 173.2° |
| CGB | CBB | CAB | H1 | 49.4° | 54.2° |
| CGB | CBB | H2 | H3 | 120.8° | 120.0° |
| CBB | CGB | CD4 | H4 | 0.9° | 0.0° |
| CBB | CGB | CD3 | H8 | 1.0° | 0.2° |
| CGA | CBA | CAA | H12 | 120.6° | 120.0° |
| CGA | CBA | CAA | H13 | 120.6° | 120.1° |
| CGA | CBA | CAA | CA | 66.3° | 175.1° |
| CGA | CBA | CAA | NA | 62.3° | 63.1° |
| CGA | CBA | CAA | H11 | 177.6° | 55.9° |
| CGA | CBA | H12 | H13 | 118.1° | 120.0° |
| CBA | CGA | CD1 | H14 | 0.0° | 0.1° |
| CBA | CGA | CD2 | H18 | 0.3° | 0.3° |
| CBB | CAB | NB | CB | 126.0° | 120.5° |
| CBB | CAB | NB | H1 | 116.4° | 119.1° |
| CBB | CAB | CB | H1 | 116.7° | 119.0° |
| CBB | CAB | NB | CA | 101.7° | 101.0° |
| CBB | CAB | CB | OB | 80.4° | 79.2° |
| CBB | CAB | CB | NA | 100.5° | 101.0° |
| CAB | CBB | H2 | H3 | 120.8° | 120.1° |
| CBB | CAB | NB | H9 | 78.3° | 79.0° |
| CBA | CAA | CA | NB | 114.4° | 100.8° |
| CBA | CAA | NA | CB | 117.3° | 100.7° |
| CBA | CAA | CA | NA | 126.5° | 120.6° |
| CBA | CAA | CA | H11 | 115.9° | 119.1° |
| CBA | CAA | CA | OA | 66.3° | 79.3° |
| CBA | CAA | NA | H11 | 114.7° | 119.1° |
| CBA | CAA | NA | H10 | 62.7° | 79.2° |
| CAA | CBA | H12 | H13 | 118.1° | 120.0° |
| NB | CAB | CB | H1 | 118.0° | 120.5° |
| CAB | NB | CA | H9 | 180.0° | 180.0° |
| NB | CAB | CB | OB | 154.3° | 160.3° |
| NB | CAB | CB | NA | 24.8° | 19.5° |
| CAB | NB | CA | CAA | 6.2° | 0.1° |
| CAB | NB | CA | OA | 174.6° | 180.0° |
| NB | CAB | CBB | H2 | 172.7° | 55.0° |
| NB | CAB | CBB | H3 | 52.2° | 175.0° |
| CB | CAB | NB | CA | 24.4° | 19.5° |
| CAB | CB | OB | NA | 179.1° | 179.8° |
| CAB | CB | NA | CAA | 8.2° | 0.5° |
| CB | CAB | CBB | H2 | 46.6° | 66.8° |
| CB | CAB | CBB | H3 | 73.9° | 53.2° |
| CB | CAB | NB | H9 | 155.7° | 160.5° |
| CAB | CB | NA | H10 | 171.8° | 179.6° |
| NB | CA | CAA | OA | 179.2° | 179.9° |
| NB | CA | CAA | NA | 12.1° | 19.8° |
| CA | NB | CAB | H1 | 141.9° | 140.0° |
| NB | CA | CAA | H11 | 129.7° | 140.1° |
| OB | CB | NA | CAA | 170.9° | 179.7° |
| OB | CB | CAB | H1 | 36.3° | 39.8° |
| OB | CB | NA | H10 | 9.1° | 0.2° |
| CB | NA | CAA | CA | 10.9° | 19.8° |
| CB | NA | CAA | H10 | 180.0° | 179.9° |
| NA | CB | CAB | H1 | 142.8° | 140.0° |
| CB | NA | CAA | H11 | 128.0° | 140.2° |
| CA | CAA | NA | H11 | 117.2° | 120.3° |
| CAA | CA | NB | H9 | 173.8° | 179.9° |
| CA | CAA | NA | H10 | 169.1° | 160.3° |
| CA | CAA | CBA | H12 | 173.1° | 65.0° |
| CA | CAA | CBA | H13 | 54.2° | 55.0° |
| OA | CA | CAA | NA | 167.1° | 160.1° |
| OA | CA | NB | H9 | 5.4° | 0.0° |
| OA | CA | CAA | H11 | 49.6° | 39.8° |
| NA | CAA | CBA | H12 | 58.3° | 56.8° |
| NA | CAA | CBA | H13 | 177.1° | 176.8° |
| H1 | CAB | CBB | H2 | 70.3° | 174.1° |
| H1 | CAB | CBB | H3 | 169.2° | 65.9° |
| H1 | CAB | NB | H9 | 38.1° | 40.1° |
| H4 | CD4 | CE4 | H5 | 0.0° | 0.0° |
| H7 | CE3 | CD3 | H8 | 0.3° | 0.2° |
| H10 | NA | CAA | H11 | 52.0° | 39.9° |
| H11 | CAA | CBA | H12 | 57.0° | 175.9° |
| H11 | CAA | CBA | H13 | 61.8° | 64.2° |
| H14 | CD1 | CE1 | H15 | 0.1° | 0.0° |
| H15 | CE1 | CZA | H16 | 0.1° | 0.3° |
| H16 | CZA | CE2 | H17 | 0.3° | 0.3° |
| H17 | CE2 | CD2 | H18 | 0.8° | 0.3° |
