1GB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH2 | CZ2 | doub | 1.38Å | 1.41Å | Aromatic |
| CH2 | CZ3 | sing | 1.39Å | 1.45Å | Aromatic |
| CZ2 | CE1 | sing | 1.39Å | 1.41Å | Aromatic |
| CZ3 | CE2 | doub | 1.37Å | 1.44Å | Aromatic |
| CE1 | NE1 | sing | 1.38Å | 1.34Å | Aromatic |
| CE1 | CD2 | doub | 1.41Å | 1.43Å | Aromatic |
| NE1 | CD1 | sing | 1.37Å | 1.38Å | Aromatic |
| OHB | CZB | sing | 1.36Å | 1.35Å | |
| CE2 | CD2 | sing | 1.40Å | 1.44Å | Aromatic |
| CE4 | CZB | doub | 1.39Å | 1.49Å | Aromatic |
| CE4 | CD4 | sing | 1.38Å | 1.40Å | Aromatic |
| CZB | CE3 | sing | 1.39Å | 1.40Å | Aromatic |
| CD2 | CGA | sing | 1.47Å | 1.37Å | Aromatic |
| CE3 | CD3 | doub | 1.38Å | 1.43Å | Aromatic |
| CD4 | CGB | doub | 1.38Å | 1.40Å | Aromatic |
| CD3 | CGB | sing | 1.38Å | 1.41Å | Aromatic |
| CGB | CBB | sing | 1.51Å | 1.50Å | |
| CBB | CAB | sing | 1.53Å | 1.60Å | |
| CD1 | CGA | doub | 1.34Å | 1.40Å | Aromatic |
| CGA | CBA | sing | 1.51Å | 1.51Å | |
| CAB | NB | sing | 1.46Å | 1.44Å | |
| CAB | CB | sing | 1.50Å | 1.50Å | |
| CBA | CAA | sing | 1.53Å | 1.63Å | |
| OB | CB | doub | 1.21Å | 1.25Å | |
| NB | CA | sing | 1.34Å | 1.32Å | |
| CB | NA | sing | 1.34Å | 1.42Å | |
| CA | CAA | sing | 1.50Å | 1.55Å | |
| CA | OA | doub | 1.21Å | 1.23Å | |
| NA | CAA | sing | 1.46Å | 1.50Å | |
| 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 | |
| CE2 | H14 | sing | 1.08Å | 1.08Å | |
| CZ3 | H15 | sing | 1.08Å | 1.08Å | |
| CH2 | H16 | sing | 1.08Å | 1.08Å | |
| CZ2 | H17 | sing | 1.08Å | 1.08Å | |
| NE1 | H18 | sing | 0.97Å | 1.00Å | |
| CD1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CZ2 | CH2 | CZ3 | 119.0° | 120.7° |
| CH2 | CZ2 | CE1 | 121.2° | 119.8° |
| CZ2 | CH2 | H16 | 120.5° | 119.7° |
| CH2 | CZ2 | H17 | 119.4° | 120.1° |
| CH2 | CZ3 | CE2 | 120.9° | 120.5° |
| CH2 | CZ3 | H15 | 119.6° | 119.8° |
| CZ3 | CH2 | H16 | 120.5° | 119.7° |
| CZ2 | CE1 | NE1 | 129.8° | 133.5° |
| CZ2 | CE1 | CD2 | 120.2° | 119.3° |
| CE1 | CZ2 | H17 | 119.4° | 120.1° |
| CZ3 | CE2 | CD2 | 118.0° | 119.8° |
| CZ3 | CE2 | H14 | 121.0° | 120.1° |
| CE2 | CZ3 | H15 | 119.5° | 119.7° |
| NE1 | CE1 | CD2 | 110.0° | 107.2° |
| CE1 | NE1 | CD1 | 106.9° | 109.9° |
| CE1 | NE1 | H18 | 126.5° | 125.0° |
| CE1 | CD2 | CE2 | 120.7° | 119.9° |
| CE1 | CD2 | CGA | 106.5° | 106.0° |
| NE1 | CD1 | CGA | 109.3° | 109.9° |
| CD1 | NE1 | H18 | 126.5° | 125.1° |
| NE1 | CD1 | H19 | 125.3° | 125.0° |
| OHB | CZB | CE4 | 123.3° | 120.1° |
| OHB | CZB | CE3 | 117.5° | 120.0° |
| CZB | OHB | H6 | 109.5° | 114.0° |
| CE2 | CD2 | CGA | 132.8° | 134.1° |
| CD2 | CE2 | H14 | 121.0° | 120.2° |
| CZB | CE4 | CD4 | 117.0° | 119.9° |
| CE4 | CZB | CE3 | 119.2° | 119.9° |
| CZB | CE4 | H5 | 121.5° | 120.0° |
| CE4 | CD4 | CGB | 124.4° | 120.1° |
| CE4 | CD4 | H4 | 117.8° | 120.0° |
| CD4 | CE4 | H5 | 121.5° | 120.0° |
| CZB | CE3 | CD3 | 120.3° | 119.9° |
| CZB | CE3 | H7 | 119.9° | 120.0° |
| CD2 | CGA | CD1 | 107.3° | 107.0° |
| CD2 | CGA | CBA | 127.7° | 126.5° |
| CE3 | CD3 | CGB | 121.7° | 120.1° |
| CD3 | CE3 | H7 | 119.9° | 120.0° |
| CE3 | CD3 | H8 | 119.2° | 120.0° |
| CD4 | CGB | CD3 | 117.5° | 120.1° |
| CD4 | CGB | CBB | 125.2° | 119.9° |
| CGB | CD4 | H4 | 117.8° | 120.0° |
| CD3 | CGB | CBB | 117.2° | 120.0° |
| CGB | CD3 | H8 | 119.2° | 120.0° |
| CGB | CBB | CAB | 107.6° | 109.4° |
| CGB | CBB | H2 | 109.9° | 109.5° |
| CGB | CBB | H3 | 110.0° | 109.4° |
| CBB | CAB | NB | 105.9° | 109.1° |
| CBB | CAB | CB | 111.9° | 109.1° |
| CBB | CAB | H1 | 107.1° | 109.1° |
| CAB | CBB | H2 | 109.9° | 109.5° |
| CAB | CBB | H3 | 109.9° | 109.4° |
| CD1 | CGA | CBA | 125.1° | 126.5° |
| CGA | CD1 | H19 | 125.4° | 125.1° |
| CGA | CBA | CAA | 107.8° | 109.5° |
| CGA | CBA | H12 | 109.9° | 109.4° |
| CGA | CBA | H13 | 109.9° | 109.4° |
| NB | CAB | CB | 114.2° | 111.3° |
| CAB | NB | CA | 130.7° | 122.9° |
| NB | CAB | H1 | 109.1° | 109.1° |
| CAB | NB | H9 | 114.7° | 118.5° |
| CAB | CB | OB | 124.5° | 118.6° |
| CAB | CB | NA | 118.4° | 122.7° |
| CB | CAB | H1 | 108.3° | 109.1° |
| CBA | CAA | CA | 111.4° | 109.1° |
| CBA | CAA | NA | 113.9° | 109.3° |
| CBA | CAA | H11 | 104.8° | 109.0° |
| CAA | CBA | H12 | 109.9° | 109.5° |
| CAA | CBA | H13 | 109.9° | 109.5° |
| OB | CB | NA | 117.1° | 118.7° |
| NB | CA | CAA | 116.8° | 122.7° |
| NB | CA | OA | 119.8° | 118.7° |
| CA | NB | H9 | 114.6° | 118.6° |
| CB | NA | CAA | 123.9° | 122.9° |
| CB | NA | H10 | 118.0° | 118.6° |
| CAA | CA | OA | 123.4° | 118.6° |
| CA | CAA | NA | 114.2° | 111.2° |
| CA | CAA | H11 | 105.5° | 109.1° |
| CAA | NA | H10 | 118.0° | 118.6° |
| NA | CAA | H11 | 106.1° | 109.0° |
| H2 | CBB | H3 | 109.5° | 109.5° |
| H12 | CBA | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CZ2 | CH2 | CZ3 | H16 | 180.0° | 180.0° |
| CH2 | CZ2 | CE1 | H17 | 180.0° | 179.9° |
| CZ2 | CH2 | CZ3 | CE2 | 0.9° | 0.1° |
| CH2 | CZ2 | CE1 | NE1 | 179.9° | 180.0° |
| CH2 | CZ2 | CE1 | CD2 | 0.1° | 0.1° |
| CZ2 | CH2 | CZ3 | H15 | 179.0° | 180.0° |
| CZ3 | CH2 | CZ2 | CE1 | 0.3° | 0.1° |
| CH2 | CZ3 | CE2 | H15 | 180.0° | 179.9° |
| CH2 | CZ3 | CE2 | CD2 | 1.1° | 0.1° |
| CH2 | CZ3 | CE2 | H14 | 178.9° | 179.9° |
| CZ3 | CH2 | CZ2 | H17 | 179.7° | 180.0° |
| CZ2 | CE1 | NE1 | CD2 | 179.8° | 179.9° |
| CZ2 | CE1 | NE1 | CD1 | 180.0° | 179.7° |
| CZ2 | CE1 | CD2 | CE2 | 0.1° | 0.1° |
| CZ2 | CE1 | CD2 | CGA | 179.8° | 179.9° |
| CE1 | CZ2 | CH2 | H16 | 179.7° | 179.9° |
| CZ2 | CE1 | NE1 | H18 | 0.0° | 0.1° |
| CZ3 | CE2 | CD2 | CE1 | 0.7° | 0.1° |
| CZ3 | CE2 | CD2 | H14 | 180.0° | 180.0° |
| CZ3 | CE2 | CD2 | CGA | 179.7° | 180.0° |
| CE2 | CZ3 | CH2 | H16 | 179.1° | 179.9° |
| CE1 | NE1 | CD1 | H18 | 180.0° | 179.8° |
| NE1 | CE1 | CD2 | CE2 | 179.8° | 180.0° |
| NE1 | CE1 | CD2 | CGA | 0.1° | 0.0° |
| CE1 | NE1 | CD1 | CGA | 0.3° | 0.4° |
| NE1 | CE1 | CZ2 | H17 | 0.1° | 0.2° |
| CE1 | NE1 | CD1 | H19 | 179.6° | 180.0° |
| CD2 | CE1 | NE1 | CD1 | 0.2° | 0.2° |
| CE1 | CD2 | CE2 | CGA | 179.6° | 180.0° |
| CE1 | CD2 | CGA | CD1 | 0.3° | 0.3° |
| CE1 | CD2 | CGA | CBA | 178.5° | 179.9° |
| CE1 | CD2 | CE2 | H14 | 179.3° | 179.9° |
| CD2 | CE1 | CZ2 | H17 | 179.9° | 180.0° |
| CD2 | CE1 | NE1 | H18 | 179.8° | 180.0° |
| NE1 | CD1 | CGA | CD2 | 0.4° | 0.4° |
| NE1 | CD1 | CGA | H19 | 180.0° | 179.6° |
| NE1 | CD1 | CGA | CBA | 178.7° | 179.8° |
| OHB | CZB | CE4 | CE3 | 179.1° | 180.0° |
| OHB | CZB | CE4 | CD4 | 179.2° | 180.0° |
| OHB | CZB | CE3 | CD3 | 178.8° | 179.7° |
| OHB | CZB | CE4 | H5 | 0.8° | 0.1° |
| OHB | CZB | CE3 | H7 | 1.2° | 0.0° |
| CE2 | CD2 | CGA | CD1 | 179.9° | 179.8° |
| CE2 | CD2 | CGA | CBA | 1.8° | 0.0° |
| CD2 | CE2 | CZ3 | H15 | 178.9° | 179.9° |
| CZB | CE4 | CD4 | H5 | 180.0° | 179.9° |
| CE4 | CZB | CE3 | CD3 | 0.4° | 0.2° |
| CZB | CE4 | CD4 | CGB | 2.2° | 0.1° |
| CZB | CE4 | CD4 | H4 | 177.7° | 180.0° |
| CE4 | CZB | OHB | H6 | 180.0° | 90.0° |
| CE4 | CZB | CE3 | H7 | 179.6° | 180.0° |
| CD4 | CE4 | CZB | CE3 | 1.7° | 0.0° |
| CE4 | CD4 | CGB | H4 | 180.0° | 179.9° |
| CE4 | CD4 | CGB | CD3 | 0.7° | 0.2° |
| CE4 | CD4 | CGB | CBB | 178.5° | 180.0° |
| CZB | CE3 | CD3 | H7 | 180.0° | 179.8° |
| CZB | CE3 | CD3 | CGB | 2.0° | 0.5° |
| CE3 | CZB | CE4 | H5 | 178.4° | 179.9° |
| CE3 | CZB | OHB | H6 | 0.9° | 90.0° |
| CZB | CE3 | CD3 | H8 | 178.0° | 179.9° |
| CD2 | CGA | CD1 | CBA | 178.3° | 179.8° |
| CD2 | CGA | CBA | CAA | 79.1° | 85.0° |
| CD2 | CGA | CBA | H12 | 161.1° | 35.0° |
| CD2 | CGA | CBA | H13 | 40.6° | 155.0° |
| CGA | CD2 | CE2 | H14 | 0.3° | 0.1° |
| CD2 | CGA | CD1 | H19 | 179.6° | 180.0° |
| CE3 | CD3 | CGB | CD4 | 1.5° | 0.5° |
| CE3 | CD3 | CGB | H8 | 180.0° | 179.6° |
| CE3 | CD3 | CGB | CBB | 176.4° | 179.8° |
| CD4 | CGB | CD3 | CBB | 177.9° | 179.7° |
| CD4 | CGB | CBB | CAB | 90.1° | 90.0° |
| CD4 | CGB | CBB | H2 | 150.2° | 30.0° |
| CD4 | CGB | CBB | H3 | 29.6° | 150.1° |
| CGB | CD4 | CE4 | H5 | 177.8° | 180.0° |
| CD4 | CGB | CD3 | H8 | 178.5° | 179.9° |
| CD3 | CGB | CBB | CAB | 87.7° | 90.2° |
| CD3 | CGB | CBB | H2 | 32.1° | 149.7° |
| CD3 | CGB | CBB | H3 | 152.6° | 29.7° |
| CD3 | CGB | CD4 | H4 | 179.3° | 179.7° |
| CGB | CD3 | CE3 | H7 | 178.0° | 179.7° |
| CGB | CBB | CAB | H2 | 119.7° | 120.0° |
| CGB | CBB | CAB | H3 | 119.7° | 119.9° |
| CGB | CBB | CAB | NB | 69.1° | 65.1° |
| CGB | CBB | CAB | CB | 165.8° | 173.2° |
| CGB | CBB | CAB | H1 | 47.2° | 54.1° |
| CGB | CBB | H2 | H3 | 120.9° | 120.0° |
| CBB | CGB | CD4 | H4 | 1.5° | 0.1° |
| CBB | CGB | CD3 | H8 | 3.5° | 0.2° |
| CBB | CAB | NB | CB | 123.7° | 120.4° |
| CBB | CAB | NB | H1 | 114.9° | 119.2° |
| CBB | CAB | CB | H1 | 117.8° | 119.1° |
| CBB | CAB | CB | OB | 71.4° | 79.3° |
| CBB | CAB | NB | CA | 111.6° | 101.0° |
| CBB | CAB | CB | NA | 109.6° | 101.0° |
| CAB | CBB | H2 | H3 | 120.8° | 120.0° |
| CBB | CAB | NB | H9 | 68.4° | 79.0° |
| CD1 | CGA | CBA | CAA | 98.9° | 95.3° |
| CD1 | CGA | CBA | H12 | 20.9° | 144.7° |
| CD1 | CGA | CBA | H13 | 141.4° | 24.8° |
| CGA | CD1 | NE1 | H18 | 179.6° | 179.8° |
| CGA | CBA | CAA | H12 | 119.7° | 120.0° |
| CGA | CBA | CAA | H13 | 119.7° | 120.0° |
| CGA | CBA | CAA | CA | 87.1° | 175.0° |
| CGA | CBA | CAA | NA | 43.9° | 63.2° |
| CGA | CBA | CAA | H11 | 159.3° | 55.9° |
| CGA | CBA | H12 | H13 | 120.8° | 119.9° |
| CBA | CGA | CD1 | H19 | 1.3° | 0.2° |
| NB | CAB | CB | H1 | 121.8° | 120.5° |
| NB | CAB | CB | OB | 168.2° | 160.3° |
| CAB | NB | CA | H9 | 180.0° | 180.0° |
| NB | CAB | CB | NA | 10.8° | 19.5° |
| CAB | NB | CA | CAA | 1.4° | 0.1° |
| CAB | NB | CA | OA | 178.8° | 179.9° |
| NB | CAB | CBB | H2 | 171.2° | 54.9° |
| NB | CAB | CBB | H3 | 50.6° | 175.0° |
| CAB | CB | OB | NA | 179.1° | 179.8° |
| CB | CAB | NB | CA | 12.1° | 19.5° |
| CAB | CB | NA | CAA | 0.4° | 0.6° |
| CB | CAB | CBB | H2 | 46.1° | 66.8° |
| CB | CAB | CBB | H3 | 74.5° | 53.3° |
| CB | CAB | NB | H9 | 167.9° | 160.6° |
| CAB | CB | NA | H10 | 179.6° | 179.6° |
| CBA | CAA | CA | NB | 121.1° | 100.8° |
| CBA | CAA | NA | CB | 119.5° | 100.6° |
| CBA | CAA | CA | NA | 130.8° | 120.7° |
| CBA | CAA | CA | H11 | 113.1° | 119.0° |
| CBA | CAA | CA | OA | 59.1° | 79.2° |
| CBA | CAA | NA | H11 | 114.7° | 119.1° |
| CBA | CAA | NA | H10 | 60.5° | 79.2° |
| CAA | CBA | H12 | H13 | 120.8° | 120.1° |
| OB | CB | NA | CAA | 178.7° | 179.7° |
| OB | CB | CAB | H1 | 46.5° | 39.9° |
| OB | CB | NA | H10 | 1.3° | 0.2° |
| NB | CA | CAA | OA | 179.8° | 180.0° |
| NB | CA | CAA | NA | 9.6° | 19.9° |
| CA | NB | CAB | H1 | 133.5° | 139.9° |
| NB | CA | CAA | H11 | 125.7° | 140.2° |
| CB | NA | CAA | CA | 10.0° | 19.9° |
| CB | NA | CAA | H10 | 180.0° | 179.8° |
| NA | CB | CAB | H1 | 132.6° | 139.9° |
| CB | NA | CAA | H11 | 125.8° | 140.2° |
| CA | CAA | NA | H11 | 115.8° | 120.3° |
| CAA | CA | NB | H9 | 178.6° | 180.0° |
| CA | CAA | NA | H10 | 170.0° | 160.3° |
| CA | CAA | CBA | H12 | 153.2° | 65.0° |
| CA | CAA | CBA | H13 | 32.7° | 55.0° |
| OA | CA | CAA | NA | 170.1° | 160.1° |
| OA | CA | NB | H9 | 1.2° | 0.1° |
| OA | CA | CAA | H11 | 54.1° | 39.9° |
| NA | CAA | CBA | H12 | 75.9° | 56.8° |
| NA | CAA | CBA | H13 | 163.6° | 176.8° |
| H1 | CAB | CBB | H2 | 72.5° | 174.1° |
| H1 | CAB | CBB | H3 | 166.9° | 65.8° |
| H1 | CAB | NB | H9 | 46.6° | 40.1° |
| H4 | CD4 | CE4 | H5 | 2.2° | 0.1° |
| H7 | CE3 | CD3 | H8 | 2.0° | 0.2° |
| H10 | NA | CAA | H11 | 54.2° | 39.9° |
| H11 | CAA | CBA | H12 | 39.6° | 175.9° |
| H11 | CAA | CBA | H13 | 80.9° | 64.1° |
| H14 | CE2 | CZ3 | H15 | 1.1° | 0.0° |
| H15 | CZ3 | CH2 | H16 | 0.9° | 0.1° |
| H16 | CH2 | CZ2 | H17 | 0.3° | 0.1° |
| H18 | NE1 | CD1 | H19 | 0.4° | 0.2° |
