4BT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | S | sing | 1.81Å | 1.79Å | |
| CA | HCA1 | sing | 1.09Å | 1.11Å | |
| CA | HCA2 | sing | 1.09Å | 1.12Å | |
| CB | C1 | sing | 1.51Å | 1.56Å | |
| CB | HCB1 | sing | 1.09Å | 1.11Å | |
| CB | HCB2 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | CD | sing | 1.51Å | 1.55Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| CD | CC | sing | 1.53Å | 1.37Å | |
| CD | HCD1 | sing | 1.09Å | 1.11Å | |
| CD | HCD2 | sing | 1.09Å | 1.12Å | |
| CC | S' | sing | 1.81Å | 1.80Å | |
| CC | HCC1 | sing | 1.09Å | 1.11Å | |
| CC | HCC2 | sing | 1.09Å | 1.12Å | |
| N1' | C' | sing | 1.38Å | 1.32Å | |
| N1' | H1'1 | sing | 0.97Å | 1.02Å | |
| N1' | H1'2 | sing | 0.97Å | 1.02Å | |
| C' | S' | sing | 1.76Å | 1.75Å | |
| C' | N2' | doub | 1.30Å | 1.34Å | |
| N2' | HN2' | sing | 0.97Å | 1.02Å | |
| N1 | C | sing | 1.38Å | 1.31Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C | S | sing | 1.76Å | 1.75Å | |
| C | N2 | doub | 1.30Å | 1.31Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | CA | S | 117.8° | 109.5° |
| CB | CA | HCA1 | 109.2° | 109.4° |
| CB | CA | HCA2 | 109.2° | 109.5° |
| CA | CB | C1 | 111.3° | 109.5° |
| CA | CB | HCB1 | 111.6° | 109.5° |
| CA | CB | HCB2 | 111.6° | 109.5° |
| S | CA | HCA1 | 109.2° | 109.4° |
| S | CA | HCA2 | 109.2° | 109.5° |
| CA | S | C | 111.0° | 100.0° |
| HCA1 | CA | HCA2 | 100.9° | 109.6° |
| C1 | CB | HCB1 | 111.5° | 109.5° |
| C1 | CB | HCB2 | 111.5° | 109.4° |
| CB | C1 | C6 | 118.6° | 120.0° |
| CB | C1 | C2 | 121.8° | 120.0° |
| HCB1 | CB | HCB2 | 98.8° | 109.4° |
| C5 | C4 | C3 | 119.4° | 120.0° |
| C5 | C4 | CD | 121.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H51 | 120.6° | 120.0° |
| C3 | C4 | CD | 118.8° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H31 | 120.1° | 120.1° |
| C4 | CD | CC | 115.2° | 109.5° |
| C4 | CD | HCD1 | 110.2° | 109.5° |
| C4 | CD | HCD2 | 110.1° | 109.5° |
| C6 | C5 | H51 | 119.0° | 120.0° |
| C5 | C6 | C1 | 120.2° | 120.0° |
| C5 | C6 | H61 | 119.0° | 120.0° |
| C1 | C6 | H61 | 120.8° | 120.0° |
| C6 | C1 | C2 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C1 | C2 | H21 | 121.1° | 120.0° |
| C3 | C2 | H21 | 119.3° | 120.0° |
| C2 | C3 | H31 | 119.1° | 120.0° |
| CC | CD | HCD1 | 110.1° | 109.5° |
| CC | CD | HCD2 | 110.1° | 109.5° |
| CD | CC | S' | 116.2° | 109.5° |
| CD | CC | HCC1 | 109.8° | 109.4° |
| CD | CC | HCC2 | 109.8° | 109.5° |
| HCD1 | CD | HCD2 | 100.1° | 109.4° |
| S' | CC | HCC1 | 109.7° | 109.4° |
| S' | CC | HCC2 | 109.7° | 109.5° |
| CC | S' | C' | 110.8° | 100.1° |
| HCC1 | CC | HCC2 | 100.4° | 109.5° |
| C' | N1' | H1'1 | 117.2° | 120.0° |
| C' | N1' | H1'2 | 109.4° | 120.1° |
| N1' | C' | S' | 117.2° | 120.0° |
| N1' | C' | N2' | 123.0° | 120.0° |
| H1'1 | N1' | H1'2 | 109.4° | 120.0° |
| S' | C' | N2' | 119.8° | 120.0° |
| C' | N2' | HN2' | 91.7° | 119.9° |
| C | N1 | HN11 | 121.1° | 120.0° |
| C | N1 | HN12 | 108.0° | 120.0° |
| N1 | C | S | 121.1° | 120.0° |
| N1 | C | N2 | 118.9° | 120.0° |
| HN11 | N1 | HN12 | 108.0° | 120.0° |
| S | C | N2 | 120.0° | 120.0° |
| C | N2 | HN21 | 97.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | CA | S | HCA1 | 125.3° | 119.9° |
| CB | CA | S | HCA2 | 125.2° | 120.0° |
| CB | CA | HCA1 | HCA2 | 114.9° | 120.0° |
| CA | CB | C1 | HCB1 | 125.3° | 120.1° |
| CA | CB | C1 | HCB2 | 125.3° | 120.0° |
| CA | CB | HCB1 | HCB2 | 117.5° | 120.1° |
| CA | CB | C1 | C6 | 124.4° | 90.0° |
| CA | CB | C1 | C2 | 56.1° | 90.0° |
| CB | CA | S | C | 87.0° | 180.0° |
| S | CA | HCA1 | HCA2 | 115.0° | 120.0° |
| S | CA | CB | C1 | 81.1° | 180.0° |
| S | CA | CB | HCB1 | 153.7° | 60.0° |
| S | CA | CB | HCB2 | 44.2° | 60.0° |
| CA | S | C | N1 | 153.0° | 180.0° |
| CA | S | C | N2 | 26.4° | 0.1° |
| HCA1 | CA | CB | C1 | 153.6° | 60.0° |
| HCA1 | CA | CB | HCB1 | 28.4° | 179.9° |
| HCA1 | CA | CB | HCB2 | 81.1° | 59.9° |
| HCA1 | CA | S | C | 147.8° | 60.1° |
| HCA2 | CA | CB | C1 | 44.1° | 60.0° |
| HCA2 | CA | CB | HCB1 | 81.1° | 60.0° |
| HCA2 | CA | CB | HCB2 | 169.4° | 180.0° |
| HCA2 | CA | S | C | 38.3° | 60.0° |
| C1 | CB | HCB1 | HCB2 | 117.4° | 119.9° |
| CB | C1 | C6 | C5 | 179.2° | 180.0° |
| CB | C1 | C6 | C2 | 179.5° | 179.9° |
| CB | C1 | C6 | H61 | 0.8° | 0.0° |
| CB | C1 | C2 | C3 | 179.2° | 179.8° |
| CB | C1 | C2 | H21 | 0.8° | 0.1° |
| HCB1 | CB | C1 | C6 | 110.3° | 150.0° |
| HCB1 | CB | C1 | C2 | 69.2° | 30.1° |
| HCB2 | CB | C1 | C6 | 0.9° | 30.0° |
| HCB2 | CB | C1 | C2 | 178.6° | 150.0° |
| C5 | C4 | C3 | CD | 179.7° | 179.7° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H61 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.5° |
| C5 | C4 | C3 | H31 | 179.7° | 179.9° |
| C5 | C4 | CD | CC | 86.6° | 90.0° |
| C5 | C4 | CD | HCD1 | 38.7° | 30.0° |
| C5 | C4 | CD | HCD2 | 148.2° | 149.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H51 | 179.7° | 179.8° |
| C4 | C3 | C2 | C1 | 0.0° | 0.4° |
| C4 | C3 | C2 | H31 | 180.0° | 179.6° |
| C4 | C3 | C2 | H21 | 180.0° | 179.8° |
| C3 | C4 | CD | CC | 93.8° | 90.3° |
| C3 | C4 | CD | HCD1 | 141.0° | 149.7° |
| C3 | C4 | CD | HCD2 | 31.5° | 29.8° |
| CD | C4 | C5 | C6 | 179.9° | 180.0° |
| CD | C4 | C5 | H51 | 0.1° | 0.0° |
| CD | C4 | C3 | C2 | 180.0° | 179.8° |
| CD | C4 | C3 | H31 | 0.0° | 0.2° |
| C4 | CD | CC | HCD1 | 125.3° | 120.0° |
| C4 | CD | CC | HCD2 | 125.3° | 120.0° |
| C4 | CD | HCD1 | HCD2 | 116.0° | 120.0° |
| C4 | CD | CC | S' | 69.4° | 180.0° |
| C4 | CD | CC | HCC1 | 55.8° | 60.0° |
| C4 | CD | CC | HCC2 | 165.3° | 60.0° |
| C5 | C6 | C1 | H61 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| H51 | C5 | C6 | C1 | 179.9° | 180.0° |
| H51 | C5 | C6 | H61 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | H21 | 179.7° | 180.0° |
| H61 | C6 | C1 | C2 | 179.7° | 180.0° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| H21 | C2 | C3 | H31 | 0.0° | 0.1° |
| CC | CD | HCD1 | HCD2 | 115.9° | 120.0° |
| CD | CC | S' | HCC1 | 125.3° | 120.0° |
| CD | CC | S' | HCC2 | 125.3° | 120.0° |
| CD | CC | HCC1 | HCC2 | 115.6° | 120.0° |
| CD | CC | S' | C' | 145.3° | 180.0° |
| HCD1 | CD | CC | S' | 165.3° | 60.0° |
| HCD1 | CD | CC | HCC1 | 69.4° | 180.0° |
| HCD1 | CD | CC | HCC2 | 40.0° | 60.0° |
| HCD2 | CD | CC | S' | 55.8° | 60.0° |
| HCD2 | CD | CC | HCC1 | 178.9° | 60.0° |
| HCD2 | CD | CC | HCC2 | 69.4° | 180.0° |
| S' | CC | HCC1 | HCC2 | 115.5° | 120.0° |
| CC | S' | C' | N1' | 177.2° | 180.0° |
| CC | S' | C' | N2' | 0.8° | 0.0° |
| HCC1 | CC | S' | C' | 20.0° | 60.0° |
| HCC2 | CC | S' | C' | 89.4° | 60.0° |
| C' | N1' | H1'1 | H1'2 | 125.3° | 179.8° |
| N1' | C' | S' | N2' | 178.0° | 180.0° |
| N1' | C' | N2' | HN2' | 166.1° | 180.0° |
| H1'1 | N1' | C' | S' | 180.0° | 180.0° |
| H1'1 | N1' | C' | N2' | 2.1° | 0.0° |
| H1'2 | N1' | C' | S' | 54.7° | 0.2° |
| H1'2 | N1' | C' | N2' | 123.2° | 179.8° |
| S' | C' | N2' | HN2' | 16.0° | 0.0° |
| C | N1 | HN11 | HN12 | 125.2° | 179.9° |
| N1 | C | S | N2 | 179.4° | 179.9° |
| N1 | C | N2 | HN21 | 104.3° | 0.0° |
| HN11 | N1 | C | S | 179.9° | 179.9° |
| HN11 | N1 | C | N2 | 0.5° | 0.0° |
| HN12 | N1 | C | S | 54.8° | 0.0° |
| HN12 | N1 | C | N2 | 124.6° | 179.9° |
| S | C | N2 | HN21 | 76.3° | 179.9° |
