ALW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C11 | sing | 1.81Å | 1.83Å | |
| S1 | C3 | sing | 1.76Å | 1.73Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| C11 | CX5 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| CX5 | C | sing | 1.53Å | 1.54Å | |
| CX5 | H3'1 | sing | 1.09Å | 1.10Å | |
| CX5 | H3'2 | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| N | C7 | doub | 1.31Å | 1.40Å | Aromatic |
| N | C7A | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.42Å | |
| N1 | C3A | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C3A | C7A | doub | 1.40Å | 1.44Å | Aromatic |
| C3A | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C7A | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H2 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | HB | sing | 1.08Å | 1.09Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.09Å | |
| N2 | C5 | sing | 1.35Å | 1.31Å | |
| N2 | HA | sing | 0.97Å | 1.03Å | |
| C5 | O | sing | 1.35Å | 1.38Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| O | C6 | sing | 1.45Å | 1.44Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| C6 | H6C3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | S1 | C3 | 104.7° | 100.0° |
| C11 | S1 | O2 | 130.9° | 109.5° |
| S1 | C11 | CX5 | 113.3° | 109.5° |
| S1 | C11 | H111 | 106.6° | 109.5° |
| S1 | C11 | H112 | 110.8° | 109.5° |
| C3 | S1 | O2 | 123.8° | 100.0° |
| S1 | C3 | C2 | 116.8° | 119.7° |
| S1 | C3 | C4 | 120.5° | 119.8° |
| CX5 | C11 | H111 | 108.5° | 109.5° |
| CX5 | C11 | H112 | 111.0° | 109.5° |
| C11 | CX5 | C | 111.3° | 109.4° |
| C11 | CX5 | H3'1 | 107.6° | 109.5° |
| C11 | CX5 | H3'2 | 111.2° | 109.5° |
| H111 | C11 | H112 | 106.3° | 109.4° |
| C | CX5 | H3'1 | 111.8° | 109.5° |
| C | CX5 | H3'2 | 109.7° | 109.5° |
| CX5 | C | HC1 | 110.9° | 109.5° |
| CX5 | C | HC2 | 112.5° | 109.5° |
| CX5 | C | HC3 | 112.7° | 109.5° |
| H3'1 | CX5 | H3'2 | 105.0° | 109.5° |
| HC1 | C | HC2 | 106.7° | 109.5° |
| HC1 | C | HC3 | 107.2° | 109.4° |
| HC2 | C | HC3 | 106.5° | 109.4° |
| C7 | N | C7A | 97.5° | 109.6° |
| N | C7 | N1 | 121.9° | 109.9° |
| N | C7 | N2 | 123.6° | 125.1° |
| N | C7A | C3A | 110.8° | 107.1° |
| N | C7A | C4 | 129.1° | 133.4° |
| N1 | C7 | N2 | 114.5° | 125.1° |
| C7 | N1 | C3A | 98.2° | 107.3° |
| C7 | N1 | H1 | 131.4° | 126.3° |
| C7 | N2 | C5 | 134.6° | 120.0° |
| C7 | N2 | HA | 112.7° | 120.0° |
| C3A | N1 | H1 | 130.5° | 126.4° |
| N1 | C3A | C7A | 111.6° | 106.1° |
| N1 | C3A | C1 | 127.7° | 133.9° |
| C7A | C3A | C1 | 120.5° | 120.0° |
| C3A | C7A | C4 | 119.8° | 119.5° |
| C3A | C1 | C2 | 118.6° | 119.8° |
| C3A | C1 | H2 | 121.3° | 120.1° |
| C7A | C4 | C3 | 117.6° | 119.8° |
| C7A | C4 | H4 | 121.2° | 120.1° |
| C2 | C1 | H2 | 120.1° | 120.1° |
| C1 | C2 | C3 | 120.8° | 120.4° |
| C1 | C2 | HB | 119.6° | 119.8° |
| C3 | C2 | HB | 119.6° | 119.8° |
| C2 | C3 | C4 | 122.5° | 120.5° |
| C3 | C4 | H4 | 121.2° | 120.1° |
| C5 | N2 | HA | 112.7° | 120.0° |
| N2 | C5 | O | 108.2° | 120.0° |
| N2 | C5 | O1 | 125.3° | 120.0° |
| O | C5 | O1 | 126.3° | 120.0° |
| C5 | O | C6 | 121.7° | 120.0° |
| O | C6 | H6C1 | 111.9° | 109.6° |
| O | C6 | H6C2 | 113.2° | 109.5° |
| O | C6 | H6C3 | 109.6° | 109.4° |
| H6C1 | C6 | H6C2 | 108.8° | 109.5° |
| H6C1 | C6 | H6C3 | 106.4° | 109.4° |
| H6C2 | C6 | H6C3 | 106.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | S1 | C3 | O2 | 172.4° | 112.0° |
| S1 | C11 | CX5 | H111 | 118.1° | 120.0° |
| S1 | C11 | CX5 | H112 | 125.4° | 120.1° |
| S1 | C11 | H111 | H112 | 118.2° | 120.0° |
| S1 | C11 | CX5 | C | 163.3° | 180.0° |
| S1 | C11 | CX5 | H3'1 | 73.9° | 60.0° |
| S1 | C11 | CX5 | H3'2 | 40.5° | 60.0° |
| C11 | S1 | C3 | C2 | 76.2° | 90.0° |
| C11 | S1 | C3 | C4 | 108.1° | 90.3° |
| C3 | S1 | C11 | CX5 | 122.5° | 180.0° |
| C3 | S1 | C11 | H111 | 118.2° | 60.0° |
| C3 | S1 | C11 | H112 | 3.0° | 60.0° |
| S1 | C3 | C4 | C7A | 178.1° | 179.7° |
| S1 | C3 | C2 | C1 | 177.3° | 179.9° |
| S1 | C3 | C2 | C4 | 175.6° | 179.7° |
| S1 | C3 | C2 | HB | 2.7° | 0.0° |
| S1 | C3 | C4 | H4 | 1.9° | 0.1° |
| O2 | S1 | C11 | CX5 | 65.9° | 75.6° |
| O2 | S1 | C11 | H111 | 53.4° | 44.4° |
| O2 | S1 | C11 | H112 | 168.6° | 164.4° |
| O2 | S1 | C3 | C2 | 111.4° | 158.0° |
| O2 | S1 | C3 | C4 | 64.2° | 21.7° |
| CX5 | C11 | H111 | H112 | 119.5° | 120.0° |
| C11 | CX5 | C | H3'1 | 120.4° | 120.0° |
| C11 | CX5 | C | H3'2 | 123.5° | 120.0° |
| C11 | CX5 | H3'1 | H3'2 | 118.5° | 120.0° |
| C11 | CX5 | C | HC1 | 175.7° | 180.0° |
| C11 | CX5 | C | HC2 | 64.9° | 60.0° |
| C11 | CX5 | C | HC3 | 55.5° | 60.0° |
| H111 | C11 | CX5 | C | 45.1° | 60.0° |
| H111 | C11 | CX5 | H3'1 | 168.0° | 180.0° |
| H111 | C11 | CX5 | H3'2 | 77.6° | 60.0° |
| H112 | C11 | CX5 | C | 71.3° | 60.0° |
| H112 | C11 | CX5 | H3'1 | 51.5° | 60.0° |
| H112 | C11 | CX5 | H3'2 | 166.0° | 180.0° |
| C | CX5 | H3'1 | H3'2 | 118.9° | 120.0° |
| CX5 | C | HC1 | HC2 | 122.8° | 120.0° |
| CX5 | C | HC1 | HC3 | 123.4° | 120.0° |
| CX5 | C | HC2 | HC3 | 123.9° | 120.1° |
| H3'1 | CX5 | C | HC1 | 55.3° | 60.0° |
| H3'1 | CX5 | C | HC2 | 174.7° | 60.0° |
| H3'1 | CX5 | C | HC3 | 64.9° | 180.0° |
| H3'2 | CX5 | C | HC1 | 60.8° | 60.0° |
| H3'2 | CX5 | C | HC2 | 58.6° | 180.0° |
| H3'2 | CX5 | C | HC3 | 179.0° | 60.0° |
| HC1 | C | HC2 | HC3 | 114.3° | 119.9° |
| N | C7 | N1 | N2 | 177.0° | 180.0° |
| N | C7 | N1 | C3A | 2.0° | 0.0° |
| N | C7 | N1 | H1 | 178.0° | 180.0° |
| C7 | N | C7A | C3A | 1.9° | 0.0° |
| C7 | N | C7A | C4 | 175.9° | 179.7° |
| N | C7 | N2 | C5 | 16.4° | 179.9° |
| N | C7 | N2 | HA | 163.6° | 0.1° |
| C7A | N | C7 | N1 | 0.0° | 0.0° |
| C7A | N | C7 | N2 | 176.7° | 180.0° |
| N | C7A | C3A | N1 | 3.5° | 0.0° |
| N | C7A | C3A | C4 | 174.6° | 179.7° |
| N | C7A | C3A | C1 | 172.0° | 179.9° |
| N | C7A | C4 | C3 | 174.1° | 179.8° |
| N | C7A | C4 | H4 | 6.0° | 0.0° |
| C7 | N1 | C3A | H1 | 180.0° | 180.0° |
| C7 | N1 | C3A | C7A | 3.0° | 0.0° |
| C7 | N1 | C3A | C1 | 172.1° | 179.9° |
| N1 | C7 | N2 | C5 | 160.6° | 0.1° |
| N1 | C7 | N2 | HA | 19.4° | 180.0° |
| N2 | C7 | N1 | C3A | 175.0° | 180.0° |
| N2 | C7 | N1 | H1 | 5.0° | 0.0° |
| C7 | N2 | C5 | HA | 180.0° | 179.9° |
| C7 | N2 | C5 | O | 172.8° | 180.0° |
| C7 | N2 | C5 | O1 | 3.3° | 0.1° |
| N1 | C3A | C7A | C1 | 175.5° | 179.9° |
| N1 | C3A | C7A | C4 | 178.1° | 179.7° |
| N1 | C3A | C1 | C2 | 178.3° | 180.0° |
| N1 | C3A | C1 | H2 | 1.7° | 0.1° |
| H1 | N1 | C3A | C7A | 177.0° | 180.0° |
| H1 | N1 | C3A | C1 | 7.9° | 0.1° |
| C7A | C3A | C1 | C2 | 3.6° | 0.1° |
| C7A | C3A | C1 | H2 | 176.4° | 180.0° |
| C3A | C7A | C4 | C3 | 0.6° | 0.5° |
| C3A | C7A | C4 | H4 | 179.4° | 179.6° |
| C1 | C3A | C7A | C4 | 2.6° | 0.2° |
| C3A | C1 | C2 | H2 | 180.0° | 179.9° |
| C3A | C1 | C2 | C3 | 1.5° | 0.1° |
| C3A | C1 | C2 | HB | 178.5° | 179.9° |
| C7A | C4 | C3 | C2 | 2.7° | 0.5° |
| C7A | C4 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | HB | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.7° | 0.2° |
| H2 | C1 | C2 | C3 | 178.5° | 180.0° |
| H2 | C1 | C2 | HB | 1.5° | 0.0° |
| C2 | C3 | C4 | H4 | 177.3° | 179.6° |
| HB | C2 | C3 | C4 | 178.3° | 179.7° |
| N2 | C5 | O | O1 | 176.0° | 179.9° |
| N2 | C5 | O | C6 | 166.7° | 179.9° |
| HA | N2 | C5 | O | 7.2° | 0.1° |
| HA | N2 | C5 | O1 | 176.7° | 180.0° |
| C5 | O | C6 | H6C1 | 92.6° | 179.9° |
| C5 | O | C6 | H6C2 | 30.8° | 60.0° |
| C5 | O | C6 | H6C3 | 149.7° | 60.0° |
| O1 | C5 | O | C6 | 9.3° | 0.0° |
| O | C6 | H6C1 | H6C2 | 125.8° | 120.1° |
| O | C6 | H6C1 | H6C3 | 119.7° | 120.0° |
| O | C6 | H6C2 | H6C3 | 120.6° | 120.0° |
| H6C1 | C6 | H6C2 | H6C3 | 114.4° | 119.9° |
