MLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.22Å | 1.22Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C05 | sing | 1.48Å | 1.50Å | |
| C09 | N11 | sing | 1.35Å | 1.44Å | |
| C05 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| N12 | N11 | sing | 1.40Å | 1.35Å | |
| N12 | S13 | sing | 1.66Å | 1.64Å | |
| O15 | S13 | doub | 1.42Å | 1.43Å | |
| C08 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| S13 | O14 | doub | 1.42Å | 1.43Å | |
| S13 | C16 | sing | 1.76Å | 1.76Å | |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | F04 | sing | 1.35Å | 1.34Å | |
| C02 | C01 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C25 | C24 | doub | 1.36Å | 1.40Å | Aromatic |
| C18 | C23 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | C19 | sing | 1.42Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.36Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.40Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | C05 | 119.8° | 120.0° |
| O10 | C09 | N11 | 120.2° | 120.0° |
| C07 | C06 | C05 | 119.8° | 119.9° |
| C06 | C07 | C08 | 120.2° | 120.2° |
| C07 | C06 | H061 | 120.1° | 120.1° |
| C06 | C07 | H071 | 119.9° | 119.9° |
| C06 | C05 | C09 | 119.2° | 120.2° |
| C06 | C05 | C03 | 119.9° | 119.6° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C07 | C08 | C02 | 119.9° | 120.4° |
| C08 | C07 | H071 | 119.9° | 119.9° |
| C07 | C08 | H081 | 120.1° | 119.9° |
| C05 | C09 | N11 | 120.0° | 120.0° |
| C09 | C05 | C03 | 120.9° | 120.2° |
| C09 | N11 | N12 | 120.6° | 120.0° |
| C09 | N11 | H111 | 119.7° | 120.0° |
| C05 | C03 | C02 | 120.2° | 119.8° |
| C05 | C03 | F04 | 120.9° | 120.1° |
| N11 | N12 | S13 | 113.2° | 120.0° |
| N12 | N11 | H111 | 119.7° | 120.0° |
| N11 | N12 | H121 | 108.5° | 120.0° |
| N12 | S13 | O15 | 108.7° | 106.4° |
| N12 | S13 | O14 | 111.3° | 106.5° |
| N12 | S13 | C16 | 113.7° | 107.2° |
| S13 | N12 | H121 | 108.5° | 120.0° |
| O15 | S13 | O14 | 108.7° | 123.2° |
| O15 | S13 | C16 | 107.4° | 106.4° |
| C08 | C02 | C03 | 120.0° | 120.1° |
| C08 | C02 | C01 | 120.5° | 120.0° |
| C02 | C08 | H081 | 120.1° | 119.8° |
| O14 | S13 | C16 | 106.9° | 106.4° |
| S13 | C16 | C17 | 119.6° | 119.5° |
| S13 | C16 | C25 | 119.6° | 119.5° |
| C02 | C03 | F04 | 118.9° | 120.1° |
| C03 | C02 | C01 | 119.5° | 119.9° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C17 | C16 | C25 | 120.8° | 121.0° |
| C16 | C17 | C18 | 120.1° | 119.6° |
| C16 | C17 | H171 | 120.0° | 120.2° |
| C16 | C25 | C24 | 119.0° | 121.0° |
| C16 | C25 | H251 | 120.5° | 119.5° |
| C17 | C18 | C23 | 120.1° | 121.3° |
| C17 | C18 | C19 | 119.6° | 119.4° |
| C18 | C17 | H171 | 120.0° | 120.1° |
| C25 | C24 | C19 | 120.6° | 119.6° |
| C25 | C24 | H241 | 119.7° | 120.2° |
| C24 | C25 | H251 | 120.5° | 119.5° |
| C23 | C18 | C19 | 120.3° | 119.4° |
| C18 | C23 | C22 | 119.7° | 119.7° |
| C18 | C23 | H231 | 120.2° | 120.2° |
| C18 | C19 | C24 | 120.0° | 119.4° |
| C18 | C19 | C20 | 120.1° | 119.4° |
| C23 | C22 | C21 | 120.3° | 121.0° |
| C23 | C22 | H221 | 119.9° | 119.5° |
| C22 | C23 | H231 | 120.2° | 120.2° |
| C24 | C19 | C20 | 119.9° | 121.3° |
| C19 | C24 | H241 | 119.7° | 120.2° |
| C19 | C20 | C21 | 119.5° | 119.6° |
| C19 | C20 | H201 | 120.2° | 120.2° |
| C22 | C21 | C20 | 120.1° | 121.0° |
| C22 | C21 | H211 | 119.9° | 119.5° |
| C21 | C22 | H221 | 119.8° | 119.5° |
| C21 | C20 | H201 | 120.2° | 120.2° |
| C20 | C21 | H211 | 119.9° | 119.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | C05 | C06 | 32.7° | 180.0° |
| O10 | C09 | C05 | N11 | 178.7° | 180.0° |
| O10 | C09 | C05 | C03 | 148.1° | 0.0° |
| O10 | C09 | N11 | N12 | 0.1° | 0.0° |
| O10 | C09 | N11 | H111 | 179.9° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C07 | C06 | C05 | C09 | 178.5° | 180.0° |
| C07 | C06 | C05 | C03 | 0.6° | 0.1° |
| C06 | C07 | C08 | C02 | 1.5° | 0.5° |
| C06 | C07 | C08 | H081 | 178.5° | 180.0° |
| C05 | C06 | C07 | C08 | 1.1° | 0.2° |
| C06 | C05 | C09 | C03 | 179.1° | 179.9° |
| C06 | C05 | C09 | N11 | 146.0° | 0.0° |
| C06 | C05 | C03 | C02 | 0.6° | 0.1° |
| C06 | C05 | C03 | F04 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 178.9° | 180.0° |
| C07 | C08 | C02 | H081 | 180.0° | 179.4° |
| C07 | C08 | C02 | C03 | 1.5° | 0.5° |
| C07 | C08 | C02 | C01 | 179.9° | 179.8° |
| C08 | C07 | C06 | H061 | 178.9° | 180.0° |
| C05 | C09 | N11 | N12 | 178.9° | 180.0° |
| C09 | C05 | C03 | C02 | 178.5° | 180.0° |
| C09 | C05 | C03 | F04 | 1.0° | 0.1° |
| C09 | C05 | C06 | H061 | 1.5° | 0.2° |
| C05 | C09 | N11 | H111 | 1.1° | 0.0° |
| N11 | C09 | C05 | C03 | 33.1° | 180.0° |
| C09 | N11 | N12 | H111 | 180.0° | 180.0° |
| C09 | N11 | N12 | S13 | 106.0° | 125.0° |
| C09 | N11 | N12 | H121 | 133.5° | 55.0° |
| C05 | C03 | C02 | C08 | 1.0° | 0.2° |
| C05 | C03 | C02 | F04 | 179.5° | 179.9° |
| C05 | C03 | C02 | C01 | 179.5° | 179.9° |
| C03 | C05 | C06 | H061 | 179.4° | 179.7° |
| N11 | N12 | S13 | H121 | 120.5° | 180.0° |
| N11 | N12 | S13 | O15 | 163.1° | 173.5° |
| N11 | N12 | S13 | O14 | 43.4° | 53.6° |
| N11 | N12 | S13 | C16 | 77.3° | 60.1° |
| N12 | S13 | O15 | O14 | 121.3° | 123.0° |
| N12 | S13 | O15 | C16 | 123.4° | 114.1° |
| N12 | S13 | O14 | C16 | 124.6° | 114.1° |
| N12 | S13 | C16 | C17 | 117.0° | 90.0° |
| N12 | S13 | C16 | C25 | 64.4° | 89.7° |
| S13 | N12 | N11 | H111 | 74.0° | 55.0° |
| O15 | S13 | O14 | C16 | 115.7° | 122.9° |
| O15 | S13 | C16 | C17 | 3.3° | 23.5° |
| O15 | S13 | C16 | C25 | 175.3° | 156.8° |
| O15 | S13 | N12 | H121 | 76.3° | 6.5° |
| C08 | C02 | C03 | C01 | 178.5° | 179.7° |
| C08 | C02 | C03 | F04 | 179.4° | 179.7° |
| C08 | C02 | C01 | H012 | 90.8° | 90.3° |
| C08 | C02 | C01 | H013 | 149.2° | 29.7° |
| C08 | C02 | C01 | H011 | 29.2° | 149.7° |
| C02 | C08 | C07 | H071 | 178.5° | 179.7° |
| O14 | S13 | C16 | C17 | 119.8° | 156.4° |
| O14 | S13 | C16 | C25 | 58.8° | 23.9° |
| O14 | S13 | N12 | H121 | 164.0° | 126.4° |
| S13 | C16 | C17 | C25 | 178.6° | 179.7° |
| S13 | C16 | C17 | C18 | 179.8° | 179.7° |
| S13 | C16 | C25 | C24 | 179.4° | 179.7° |
| S13 | C16 | C17 | H171 | 0.2° | 0.3° |
| C16 | S13 | N12 | H121 | 43.3° | 120.0° |
| S13 | C16 | C25 | H251 | 0.6° | 0.4° |
| C03 | C02 | C01 | H012 | 90.7° | 90.0° |
| C03 | C02 | C01 | H013 | 29.3° | 150.0° |
| C03 | C02 | C01 | H011 | 149.3° | 30.0° |
| C03 | C02 | C08 | H081 | 178.5° | 180.0° |
| F04 | C03 | C02 | C01 | 1.0° | 0.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C08 | H081 | 0.1° | 0.3° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C17 | C16 | C25 | C24 | 0.8° | 0.1° |
| C16 | C17 | C18 | C23 | 179.1° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.0° |
| C17 | C16 | C25 | H251 | 179.2° | 180.0° |
| C25 | C16 | C17 | C18 | 1.2° | 0.1° |
| C16 | C25 | C24 | H251 | 180.0° | 179.9° |
| C16 | C25 | C24 | C19 | 0.1° | 0.0° |
| C25 | C16 | C17 | H171 | 178.8° | 179.9° |
| C16 | C25 | C24 | H241 | 179.9° | 179.9° |
| C17 | C18 | C23 | C19 | 180.0° | 180.0° |
| C17 | C18 | C23 | C22 | 179.8° | 180.0° |
| C17 | C18 | C19 | C24 | 0.2° | 0.0° |
| C17 | C18 | C19 | C20 | 179.3° | 180.0° |
| C17 | C18 | C23 | H231 | 0.1° | 0.1° |
| C25 | C24 | C19 | C18 | 0.2° | 0.0° |
| C25 | C24 | C19 | H241 | 180.0° | 180.0° |
| C25 | C24 | C19 | C20 | 179.7° | 180.0° |
| C18 | C23 | C22 | H231 | 180.0° | 179.9° |
| C23 | C18 | C19 | C24 | 179.8° | 180.0° |
| C23 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C23 | C22 | C21 | 0.4° | 0.1° |
| C23 | C18 | C17 | H171 | 0.9° | 0.0° |
| C18 | C23 | C22 | H221 | 179.6° | 180.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.0° |
| C18 | C19 | C24 | C20 | 179.5° | 180.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C18 | C17 | H171 | 179.1° | 180.0° |
| C18 | C19 | C20 | H201 | 179.3° | 180.0° |
| C19 | C18 | C23 | H231 | 179.8° | 179.9° |
| C18 | C19 | C24 | H241 | 179.8° | 180.0° |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.4° | 0.1° |
| C23 | C22 | C21 | H211 | 179.6° | 180.0° |
| C24 | C19 | C20 | C21 | 179.8° | 180.0° |
| C24 | C19 | C20 | H201 | 0.2° | 0.0° |
| C19 | C24 | C25 | H251 | 179.9° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C19 | C24 | H241 | 0.3° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | H201 | 179.9° | 179.9° |
| C21 | C22 | C23 | H231 | 179.6° | 179.9° |
| C20 | C21 | C22 | H221 | 179.6° | 180.0° |
| H201 | C20 | C21 | H211 | 0.1° | 0.0° |
| H211 | C21 | C22 | H221 | 0.4° | 0.1° |
| H221 | C22 | C23 | H231 | 0.4° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H061 | C06 | C07 | H071 | 1.1° | 0.2° |
| H071 | C07 | C08 | H081 | 1.5° | 0.3° |
| H111 | N11 | N12 | H121 | 46.5° | 125.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
