3BT
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 | 1.82Å | |
| CA | HCA1 | sing | 1.09Å | 1.11Å | |
| CA | HCA2 | sing | 1.09Å | 1.12Å | |
| CB | C1 | sing | 1.51Å | 1.52Å | |
| CB | HCB1 | sing | 1.09Å | 1.12Å | |
| CB | HCB2 | sing | 1.09Å | 1.11Å | |
| N1 | C | sing | 1.37Å | 1.42Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | C | doub | 1.30Å | 1.40Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| C | S | sing | 1.76Å | 1.75Å | |
| C3 | C2 | doub | 1.38Å | 1.56Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | CD | sing | 1.51Å | 1.56Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| CC | CD | sing | 1.53Å | 1.55Å | |
| CC | S' | sing | 1.81Å | 1.81Å | |
| CC | HCC1 | sing | 1.09Å | 1.12Å | |
| CC | HCC2 | sing | 1.09Å | 1.11Å | |
| CD | HCD1 | sing | 1.09Å | 1.12Å | |
| CD | HCD2 | sing | 1.09Å | 1.11Å | |
| N1' | C' | sing | 1.38Å | 1.43Å | |
| N1' | H1'1 | sing | 0.97Å | 1.02Å | |
| N1' | H1'2 | sing | 0.97Å | 1.02Å | |
| N2' | C' | doub | 1.30Å | 1.43Å | |
| N2' | HN2' | sing | 0.97Å | 1.02Å | |
| C' | S' | sing | 1.76Å | 1.76Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | CA | S | 112.1° | 109.5° |
| CB | CA | HCA1 | 111.2° | 109.5° |
| CB | CA | HCA2 | 111.2° | 109.4° |
| CA | CB | C1 | 114.5° | 109.5° |
| CA | CB | HCB1 | 110.4° | 109.5° |
| CA | CB | HCB2 | 110.4° | 109.5° |
| S | CA | HCA1 | 111.3° | 109.5° |
| S | CA | HCA2 | 111.2° | 109.4° |
| CA | S | C | 109.8° | 100.0° |
| HCA1 | CA | HCA2 | 99.1° | 109.5° |
| C1 | CB | HCB1 | 110.3° | 109.4° |
| C1 | CB | HCB2 | 110.4° | 109.4° |
| CB | C1 | C2 | 121.7° | 120.0° |
| CB | C1 | C6 | 119.2° | 120.0° |
| HCB1 | CB | HCB2 | 99.9° | 109.4° |
| C | N1 | HN11 | 118.5° | 120.0° |
| C | N1 | HN12 | 108.9° | 120.1° |
| N1 | C | N2 | 118.6° | 120.1° |
| N1 | C | S | 119.6° | 120.0° |
| HN11 | N1 | HN12 | 109.0° | 119.9° |
| C | N2 | HN21 | 72.4° | 120.0° |
| N2 | C | S | 121.9° | 119.9° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C2 | C3 | CD | 118.8° | 120.0° |
| C3 | C2 | C1 | 118.6° | 119.9° |
| C3 | C2 | H21 | 125.2° | 120.0° |
| C4 | C3 | CD | 122.3° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H41 | 119.7° | 120.0° |
| C3 | CD | CC | 116.6° | 109.5° |
| C3 | CD | HCD1 | 109.6° | 109.5° |
| C3 | CD | HCD2 | 109.6° | 109.5° |
| C1 | C2 | H21 | 116.1° | 120.0° |
| C2 | C1 | C6 | 119.1° | 120.1° |
| C1 | C6 | C5 | 122.9° | 120.0° |
| C1 | C6 | H61 | 119.1° | 120.0° |
| C5 | C6 | H61 | 118.0° | 120.0° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C6 | C5 | H51 | 119.6° | 120.0° |
| C4 | C5 | H51 | 120.1° | 120.0° |
| C5 | C4 | H41 | 120.2° | 120.0° |
| CD | CC | S' | 111.1° | 109.5° |
| CD | CC | HCC1 | 111.6° | 109.4° |
| CD | CC | HCC2 | 111.7° | 109.4° |
| CC | CD | HCD1 | 109.6° | 109.5° |
| CC | CD | HCD2 | 109.6° | 109.4° |
| S' | CC | HCC1 | 111.6° | 109.4° |
| S' | CC | HCC2 | 111.6° | 109.5° |
| CC | S' | C' | 110.0° | 100.0° |
| HCC1 | CC | HCC2 | 98.7° | 109.5° |
| HCD1 | CD | HCD2 | 100.6° | 109.4° |
| C' | N1' | H1'1 | 118.8° | 120.0° |
| C' | N1' | H1'2 | 108.9° | 120.0° |
| N1' | C' | N2' | 118.8° | 120.0° |
| N1' | C' | S' | 118.6° | 120.0° |
| H1'1 | N1' | H1'2 | 108.9° | 120.0° |
| C' | N2' | HN2' | 115.1° | 120.0° |
| N2' | C' | S' | 122.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | CA | S | HCA1 | 125.2° | 120.1° |
| CB | CA | S | HCA2 | 125.2° | 119.9° |
| CB | CA | HCA1 | HCA2 | 117.1° | 120.0° |
| CA | CB | C1 | HCB1 | 125.3° | 120.0° |
| CA | CB | C1 | HCB2 | 125.3° | 120.1° |
| CA | CB | HCB1 | HCB2 | 116.2° | 120.1° |
| CB | CA | S | C | 79.0° | 180.0° |
| CA | CB | C1 | C2 | 67.5° | 90.3° |
| CA | CB | C1 | C6 | 113.3° | 90.0° |
| S | CA | HCA1 | HCA2 | 117.2° | 120.0° |
| S | CA | CB | C1 | 86.6° | 180.0° |
| S | CA | CB | HCB1 | 148.1° | 60.0° |
| S | CA | CB | HCB2 | 38.6° | 60.0° |
| CA | S | C | N1 | 179.6° | 180.0° |
| CA | S | C | N2 | 0.1° | 0.1° |
| HCA1 | CA | CB | C1 | 148.1° | 60.0° |
| HCA1 | CA | CB | HCB1 | 22.9° | 179.9° |
| HCA1 | CA | CB | HCB2 | 86.6° | 60.0° |
| HCA1 | CA | S | C | 155.7° | 60.0° |
| HCA2 | CA | CB | C1 | 38.6° | 60.0° |
| HCA2 | CA | CB | HCB1 | 86.6° | 60.0° |
| HCA2 | CA | CB | HCB2 | 163.9° | 180.0° |
| HCA2 | CA | S | C | 46.2° | 60.0° |
| C1 | CB | HCB1 | HCB2 | 116.2° | 119.9° |
| CB | C1 | C2 | C3 | 179.6° | 179.8° |
| CB | C1 | C2 | C6 | 179.1° | 179.7° |
| CB | C1 | C2 | H21 | 0.4° | 0.2° |
| CB | C1 | C6 | C5 | 180.0° | 180.0° |
| CB | C1 | C6 | H61 | 0.0° | 0.0° |
| HCB1 | CB | C1 | C2 | 57.8° | 149.7° |
| HCB1 | CB | C1 | C6 | 121.4° | 30.0° |
| HCB2 | CB | C1 | C2 | 167.2° | 29.8° |
| HCB2 | CB | C1 | C6 | 11.9° | 149.9° |
| C | N1 | HN11 | HN12 | 125.2° | 179.6° |
| N1 | C | N2 | S | 179.7° | 179.9° |
| N1 | C | N2 | HN21 | 112.1° | 180.0° |
| HN11 | N1 | C | N2 | 180.0° | 0.1° |
| HN11 | N1 | C | S | 0.3° | 180.0° |
| HN12 | N1 | C | N2 | 54.7° | 179.7° |
| HN12 | N1 | C | S | 125.6° | 0.3° |
| HN21 | N2 | C | S | 68.2° | 0.1° |
| C2 | C3 | C4 | CD | 179.1° | 179.8° |
| C3 | C2 | C1 | H21 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 0.4° | 0.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H41 | 179.8° | 179.8° |
| C2 | C3 | CD | CC | 118.2° | 89.9° |
| C2 | C3 | CD | HCD1 | 116.6° | 30.2° |
| C2 | C3 | CD | HCD2 | 7.0° | 150.2° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C4 | C3 | C2 | H21 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H41 | 180.0° | 180.0° |
| C3 | C4 | C5 | H51 | 179.5° | 180.0° |
| C4 | C3 | CD | CC | 60.8° | 90.0° |
| C4 | C3 | CD | HCD1 | 64.4° | 150.0° |
| C4 | C3 | CD | HCD2 | 173.9° | 30.0° |
| CD | C3 | C2 | C1 | 179.2° | 179.7° |
| CD | C3 | C2 | H21 | 0.8° | 0.1° |
| CD | C3 | C4 | C5 | 179.3° | 180.0° |
| CD | C3 | C4 | H41 | 0.8° | 0.0° |
| C3 | CD | CC | HCD1 | 125.2° | 120.0° |
| C3 | CD | CC | HCD2 | 125.3° | 120.0° |
| C3 | CD | CC | S' | 19.9° | 180.0° |
| C3 | CD | CC | HCC1 | 105.4° | 60.1° |
| C3 | CD | CC | HCC2 | 145.2° | 60.0° |
| C3 | CD | HCD1 | HCD2 | 115.5° | 120.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.3° |
| C2 | C1 | C6 | H61 | 179.2° | 179.7° |
| H21 | C2 | C1 | C6 | 179.6° | 179.9° |
| C1 | C6 | C5 | H61 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.1° |
| C1 | C6 | C5 | H51 | 179.2° | 179.9° |
| C6 | C5 | C4 | H51 | 180.0° | 180.0° |
| C6 | C5 | C4 | H41 | 179.5° | 180.0° |
| H61 | C6 | C5 | C4 | 179.1° | 180.0° |
| H61 | C6 | C5 | H51 | 0.9° | 0.0° |
| H51 | C5 | C4 | H41 | 0.5° | 0.0° |
| CD | CC | S' | HCC1 | 125.3° | 119.9° |
| CD | CC | S' | HCC2 | 125.3° | 120.0° |
| CD | CC | HCC1 | HCC2 | 117.5° | 119.9° |
| CC | CD | HCD1 | HCD2 | 115.4° | 120.0° |
| CD | CC | S' | C' | 131.2° | 180.0° |
| S' | CC | HCC1 | HCC2 | 117.5° | 120.1° |
| S' | CC | CD | HCD1 | 145.1° | 60.0° |
| S' | CC | CD | HCD2 | 105.4° | 60.0° |
| CC | S' | C' | N1' | 158.8° | 179.9° |
| CC | S' | C' | N2' | 21.4° | 0.0° |
| HCC1 | CC | CD | HCD1 | 19.8° | 179.9° |
| HCC1 | CC | CD | HCD2 | 129.4° | 60.0° |
| HCC1 | CC | S' | C' | 103.5° | 60.1° |
| HCC2 | CC | CD | HCD1 | 89.5° | 60.1° |
| HCC2 | CC | CD | HCD2 | 20.0° | 180.0° |
| HCC2 | CC | S' | C' | 5.8° | 60.0° |
| C' | N1' | H1'1 | H1'2 | 125.3° | 179.9° |
| N1' | C' | N2' | S' | 179.8° | 179.9° |
| N1' | C' | N2' | HN2' | 7.0° | 0.1° |
| H1'1 | N1' | C' | N2' | 180.0° | 0.1° |
| H1'1 | N1' | C' | S' | 0.2° | 180.0° |
| H1'2 | N1' | C' | N2' | 54.7° | 180.0° |
| H1'2 | N1' | C' | S' | 125.1° | 0.1° |
| HN2' | N2' | C' | S' | 173.2° | 180.0° |
