1C6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O3 | sing | 1.43Å | 1.46Å | |
| O3 | CZ3 | sing | 1.36Å | 1.41Å | |
| CZ3 | CE3 | doub | 1.38Å | 1.40Å | Aromatic |
| CZ3 | CH2 | sing | 1.39Å | 1.38Å | Aromatic |
| CE3 | CX2 | sing | 1.39Å | 1.41Å | Aromatic |
| CH2 | CZ2 | doub | 1.38Å | 1.39Å | Aromatic |
| CX2 | NV | sing | 1.39Å | 1.36Å | Aromatic |
| CX2 | CS2 | doub | 1.40Å | 1.48Å | Aromatic |
| NV | CF1 | sing | 1.37Å | 1.37Å | Aromatic |
| CZ2 | CS2 | sing | 1.40Å | 1.38Å | Aromatic |
| CS2 | NE1 | sing | 1.36Å | 1.38Å | Aromatic |
| CF1 | NE1 | doub | 1.31Å | 1.32Å | Aromatic |
| CF1 | S | sing | 1.76Å | 1.71Å | |
| S | CB | sing | 1.81Å | 1.71Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| N1 | CG | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | CE2 | sing | 1.32Å | 1.36Å | Aromatic |
| CG | CD1 | sing | 1.38Å | 1.50Å | Aromatic |
| CE2 | CZ | doub | 1.38Å | 1.41Å | Aromatic |
| CD1 | C3 | sing | 1.51Å | 1.51Å | |
| CD1 | CE1 | doub | 1.39Å | 1.50Å | Aromatic |
| CZ | C1 | sing | 1.51Å | 1.53Å | |
| CZ | CE1 | sing | 1.39Å | 1.49Å | Aromatic |
| CE1 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| CB | H1 | sing | 1.09Å | 1.10Å | |
| CB | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| CE2 | H12 | sing | 1.08Å | 1.08Å | |
| NV | H13 | sing | 0.97Å | 1.00Å | |
| CE3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| CH2 | H19 | sing | 1.08Å | 1.08Å | |
| CZ2 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O3 | CZ3 | 123.2° | 117.0° |
| O3 | C4 | H16 | 109.5° | 109.4° |
| O3 | C4 | H17 | 109.5° | 109.5° |
| O3 | C4 | H18 | 109.5° | 109.5° |
| O3 | CZ3 | CE3 | 121.7° | 119.8° |
| O3 | CZ3 | CH2 | 117.6° | 119.9° |
| CE3 | CZ3 | CH2 | 120.7° | 120.3° |
| CZ3 | CE3 | CX2 | 120.8° | 119.8° |
| CZ3 | CE3 | H15 | 119.6° | 120.1° |
| CZ3 | CH2 | CZ2 | 120.2° | 120.5° |
| CZ3 | CH2 | H19 | 119.9° | 119.7° |
| CE3 | CX2 | NV | 138.0° | 133.8° |
| CE3 | CX2 | CS2 | 117.4° | 120.0° |
| CX2 | CE3 | H15 | 119.6° | 120.1° |
| CH2 | CZ2 | CS2 | 122.1° | 119.8° |
| CZ2 | CH2 | H19 | 119.9° | 119.8° |
| CH2 | CZ2 | H20 | 119.0° | 120.1° |
| NV | CX2 | CS2 | 104.5° | 106.2° |
| CX2 | NV | CF1 | 108.1° | 107.3° |
| CX2 | NV | H13 | 125.9° | 126.4° |
| CX2 | CS2 | CZ2 | 118.8° | 119.6° |
| CX2 | CS2 | NE1 | 108.1° | 107.1° |
| NV | CF1 | NE1 | 113.0° | 109.8° |
| NV | CF1 | S | 127.0° | 125.1° |
| CF1 | NV | H13 | 126.0° | 126.4° |
| CZ2 | CS2 | NE1 | 133.1° | 133.3° |
| CS2 | CZ2 | H20 | 118.9° | 120.0° |
| CS2 | NE1 | CF1 | 106.2° | 109.6° |
| NE1 | CF1 | S | 119.9° | 125.1° |
| CF1 | S | CB | 99.1° | 100.0° |
| S | CB | CG | 110.4° | 109.5° |
| S | CB | H1 | 109.3° | 109.5° |
| S | CB | H2 | 109.2° | 109.4° |
| CB | CG | N1 | 116.5° | 119.6° |
| CB | CG | CD1 | 124.5° | 119.6° |
| CG | CB | H1 | 109.2° | 109.5° |
| CG | CB | H2 | 109.2° | 109.4° |
| CG | N1 | CE2 | 124.8° | 121.9° |
| N1 | CG | CD1 | 119.0° | 120.8° |
| N1 | CE2 | CZ | 122.0° | 120.8° |
| N1 | CE2 | H12 | 119.0° | 119.6° |
| CG | CD1 | C3 | 120.9° | 120.5° |
| CG | CD1 | CE1 | 117.4° | 119.1° |
| CE2 | CZ | C1 | 120.9° | 120.5° |
| CE2 | CZ | CE1 | 119.0° | 119.0° |
| CZ | CE2 | H12 | 119.0° | 119.6° |
| C3 | CD1 | CE1 | 121.8° | 120.4° |
| CD1 | C3 | H3 | 109.5° | 109.4° |
| CD1 | C3 | H4 | 109.5° | 109.5° |
| CD1 | C3 | H5 | 109.5° | 109.4° |
| CD1 | CE1 | CZ | 117.7° | 118.3° |
| CD1 | CE1 | O2 | 125.1° | 120.9° |
| C1 | CZ | CE1 | 120.1° | 120.5° |
| CZ | C1 | H9 | 109.5° | 109.5° |
| CZ | C1 | H10 | 109.5° | 109.5° |
| CZ | C1 | H11 | 109.5° | 109.4° |
| CZ | CE1 | O2 | 117.2° | 120.8° |
| CE1 | O2 | C2 | 119.5° | 117.0° |
| O2 | C2 | H6 | 109.5° | 109.5° |
| O2 | C2 | H7 | 109.5° | 109.5° |
| O2 | C2 | H8 | 109.5° | 109.5° |
| H1 | CB | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.4° |
| H6 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H16 | C4 | H18 | 109.4° | 109.4° |
| H17 | C4 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | O3 | CZ3 | CE3 | 151.6° | 180.0° |
| C4 | O3 | CZ3 | CH2 | 29.8° | 0.0° |
| O3 | C4 | H16 | H17 | 120.0° | 120.0° |
| O3 | C4 | H16 | H18 | 120.0° | 120.0° |
| O3 | C4 | H17 | H18 | 120.0° | 120.0° |
| O3 | CZ3 | CE3 | CH2 | 178.6° | 180.0° |
| O3 | CZ3 | CE3 | CX2 | 179.3° | 179.9° |
| O3 | CZ3 | CH2 | CZ2 | 179.5° | 180.0° |
| O3 | CZ3 | CE3 | H15 | 0.7° | 0.0° |
| CZ3 | O3 | C4 | H16 | 180.0° | 180.0° |
| CZ3 | O3 | C4 | H17 | 60.0° | 60.0° |
| CZ3 | O3 | C4 | H18 | 60.0° | 60.0° |
| O3 | CZ3 | CH2 | H19 | 0.5° | 0.0° |
| CZ3 | CE3 | CX2 | H15 | 180.0° | 180.0° |
| CE3 | CZ3 | CH2 | CZ2 | 0.9° | 0.0° |
| CZ3 | CE3 | CX2 | NV | 179.3° | 179.9° |
| CZ3 | CE3 | CX2 | CS2 | 1.1° | 0.1° |
| CE3 | CZ3 | CH2 | H19 | 179.1° | 180.0° |
| CH2 | CZ3 | CE3 | CX2 | 0.7° | 0.1° |
| CZ3 | CH2 | CZ2 | H19 | 180.0° | 180.0° |
| CZ3 | CH2 | CZ2 | CS2 | 1.5° | 0.0° |
| CH2 | CZ3 | CE3 | H15 | 179.3° | 180.0° |
| CZ3 | CH2 | CZ2 | H20 | 178.5° | 179.9° |
| CE3 | CX2 | NV | CS2 | 178.4° | 180.0° |
| CE3 | CX2 | NV | CF1 | 179.5° | 180.0° |
| CE3 | CX2 | CS2 | CZ2 | 1.6° | 0.0° |
| CE3 | CX2 | CS2 | NE1 | 179.7° | 180.0° |
| CE3 | CX2 | NV | H13 | 0.5° | 0.1° |
| CH2 | CZ2 | CS2 | CX2 | 1.8° | 0.0° |
| CH2 | CZ2 | CS2 | H20 | 180.0° | 179.9° |
| CH2 | CZ2 | CS2 | NE1 | 179.9° | 179.9° |
| CX2 | NV | CF1 | H13 | 180.0° | 179.9° |
| NV | CX2 | CS2 | CZ2 | 179.6° | 180.0° |
| NV | CX2 | CS2 | NE1 | 1.0° | 0.0° |
| CX2 | NV | CF1 | NE1 | 2.8° | 0.1° |
| CX2 | NV | CF1 | S | 179.5° | 179.7° |
| NV | CX2 | CE3 | H15 | 0.7° | 0.1° |
| CS2 | CX2 | NV | CF1 | 2.2° | 0.0° |
| CX2 | CS2 | CZ2 | NE1 | 178.3° | 179.9° |
| CX2 | CS2 | NE1 | CF1 | 0.7° | 0.0° |
| CS2 | CX2 | NV | H13 | 177.8° | 180.0° |
| CS2 | CX2 | CE3 | H15 | 179.0° | 180.0° |
| CX2 | CS2 | CZ2 | H20 | 178.2° | 180.0° |
| NV | CF1 | NE1 | CS2 | 2.1° | 0.1° |
| NV | CF1 | NE1 | S | 177.8° | 179.7° |
| NV | CF1 | S | CB | 47.3° | 179.7° |
| CZ2 | CS2 | NE1 | CF1 | 177.7° | 180.0° |
| CS2 | CZ2 | CH2 | H19 | 178.5° | 180.0° |
| CS2 | NE1 | CF1 | S | 180.0° | 179.8° |
| NE1 | CS2 | CZ2 | H20 | 0.1° | 0.0° |
| NE1 | CF1 | S | CB | 130.2° | 0.1° |
| NE1 | CF1 | NV | H13 | 177.2° | 180.0° |
| CF1 | S | CB | CG | 168.2° | 180.0° |
| CF1 | S | CB | H1 | 71.7° | 59.9° |
| CF1 | S | CB | H2 | 48.1° | 60.0° |
| S | CF1 | NV | H13 | 0.5° | 0.3° |
| S | CB | CG | H1 | 120.2° | 120.1° |
| S | CB | CG | H2 | 120.1° | 120.0° |
| S | CB | CG | N1 | 62.8° | 90.2° |
| S | CB | CG | CD1 | 118.8° | 90.0° |
| S | CB | H1 | H2 | 119.6° | 120.0° |
| CB | CG | N1 | CD1 | 178.5° | 179.7° |
| CB | CG | N1 | CE2 | 178.4° | 179.8° |
| CB | CG | CD1 | C3 | 0.8° | 0.0° |
| CB | CG | CD1 | CE1 | 179.6° | 180.0° |
| CG | CB | H1 | H2 | 119.6° | 120.0° |
| CG | N1 | CE2 | CZ | 2.4° | 0.5° |
| N1 | CG | CD1 | C3 | 177.5° | 179.8° |
| N1 | CG | CD1 | CE1 | 2.1° | 0.3° |
| N1 | CG | CB | H1 | 57.4° | 149.7° |
| N1 | CG | CB | H2 | 177.1° | 29.7° |
| CG | N1 | CE2 | H12 | 177.6° | 179.7° |
| CE2 | N1 | CG | CD1 | 3.1° | 0.5° |
| N1 | CE2 | CZ | H12 | 180.0° | 179.8° |
| N1 | CE2 | CZ | C1 | 178.3° | 179.7° |
| N1 | CE2 | CZ | CE1 | 0.6° | 0.2° |
| CG | CD1 | C3 | CE1 | 179.6° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.5° | 0.0° |
| CG | CD1 | CE1 | O2 | 179.9° | 180.0° |
| CD1 | CG | CB | H1 | 121.0° | 30.0° |
| CD1 | CG | CB | H2 | 1.3° | 150.0° |
| CG | CD1 | C3 | H3 | 90.2° | 90.0° |
| CG | CD1 | C3 | H4 | 149.8° | 149.9° |
| CG | CD1 | C3 | H5 | 29.8° | 30.0° |
| CE2 | CZ | CE1 | CD1 | 0.2° | 0.0° |
| CE2 | CZ | C1 | CE1 | 178.9° | 180.0° |
| CE2 | CZ | CE1 | O2 | 179.4° | 180.0° |
| CE2 | CZ | C1 | H9 | 89.4° | 90.0° |
| CE2 | CZ | C1 | H10 | 150.6° | 30.1° |
| CE2 | CZ | C1 | H11 | 30.6° | 150.0° |
| C3 | CD1 | CE1 | CZ | 179.1° | 180.0° |
| C3 | CD1 | CE1 | O2 | 0.5° | 0.0° |
| CD1 | C3 | H3 | H4 | 120.0° | 120.1° |
| CD1 | C3 | H3 | H5 | 120.0° | 119.9° |
| CD1 | C3 | H4 | H5 | 120.0° | 120.0° |
| CD1 | CE1 | CZ | C1 | 179.1° | 180.0° |
| CD1 | CE1 | CZ | O2 | 179.6° | 180.0° |
| CD1 | CE1 | O2 | C2 | 43.0° | 90.0° |
| CE1 | CD1 | C3 | H3 | 90.2° | 90.0° |
| CE1 | CD1 | C3 | H4 | 29.8° | 30.0° |
| CE1 | CD1 | C3 | H5 | 149.8° | 150.0° |
| C1 | CZ | CE1 | O2 | 0.5° | 0.0° |
| CZ | C1 | H9 | H10 | 120.0° | 120.1° |
| CZ | C1 | H9 | H11 | 120.0° | 120.0° |
| CZ | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | CZ | CE2 | H12 | 1.7° | 0.0° |
| CZ | CE1 | O2 | C2 | 137.4° | 90.1° |
| CE1 | CZ | C1 | H9 | 89.4° | 90.0° |
| CE1 | CZ | C1 | H10 | 30.5° | 150.0° |
| CE1 | CZ | C1 | H11 | 150.5° | 30.0° |
| CE1 | CZ | CE2 | H12 | 179.4° | 180.0° |
| CE1 | O2 | C2 | H6 | 180.0° | 60.1° |
| CE1 | O2 | C2 | H7 | 60.0° | 180.0° |
| CE1 | O2 | C2 | H8 | 60.0° | 59.9° |
| O2 | C2 | H6 | H7 | 120.0° | 119.9° |
| O2 | C2 | H6 | H8 | 120.0° | 120.1° |
| O2 | C2 | H7 | H8 | 120.0° | 120.1° |
| H3 | C3 | H4 | H5 | 120.0° | 120.0° |
| H6 | C2 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H16 | C4 | H17 | H18 | 120.0° | 120.0° |
| H19 | CH2 | CZ2 | H20 | 1.5° | 0.1° |
