QMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.25Å | |
| O03 | C02 | sing | 1.35Å | 1.27Å | |
| C04 | C02 | sing | 1.47Å | 1.52Å | |
| S05 | C04 | sing | 1.75Å | 1.70Å | Aromatic |
| C06 | S05 | sing | 1.76Å | 1.72Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.37Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.55Å | |
| N14 | C13 | sing | 1.46Å | 1.47Å | |
| C15 | N14 | sing | 1.35Å | 1.47Å | |
| O16 | C15 | doub | 1.22Å | 1.20Å | |
| C17 | C15 | sing | 1.48Å | 1.54Å | |
| C18 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.45Å | |
| O23 | C22 | doub | 1.22Å | 1.19Å | |
| N24 | C22 | sing | 1.35Å | 1.46Å | |
| C25 | N24 | sing | 1.47Å | 1.47Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| N21 | C20 | sing | 1.39Å | 1.45Å | |
| C28 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C12 | doub | 1.34Å | 1.41Å | Aromatic |
| C06 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 121.3° | 120.0° |
| O01 | C02 | C04 | 118.5° | 120.0° |
| O03 | C02 | C04 | 120.2° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | S05 | 123.3° | 124.6° |
| C02 | C04 | C12 | 128.9° | 124.7° |
| C04 | S05 | C06 | 97.6° | 91.6° |
| S05 | C04 | C12 | 107.8° | 110.7° |
| S05 | C06 | C07 | 133.8° | 130.6° |
| S05 | C06 | C11 | 107.4° | 109.5° |
| C06 | C07 | C08 | 120.9° | 120.2° |
| C07 | C06 | C11 | 118.8° | 119.9° |
| C06 | C07 | H071 | 119.5° | 119.9° |
| C07 | C08 | C09 | 120.0° | 120.2° |
| C08 | C07 | H071 | 119.6° | 119.9° |
| C07 | C08 | H081 | 120.0° | 119.9° |
| C08 | C09 | C10 | 119.4° | 120.7° |
| C09 | C08 | H081 | 120.0° | 119.9° |
| C08 | C09 | H091 | 120.2° | 119.7° |
| C09 | C10 | C11 | 120.7° | 120.5° |
| C09 | C10 | H101 | 119.7° | 119.7° |
| C10 | C09 | H091 | 120.3° | 119.7° |
| C10 | C11 | C12 | 125.8° | 128.8° |
| C10 | C11 | C06 | 120.2° | 118.6° |
| C11 | C10 | H101 | 119.7° | 119.8° |
| C11 | C12 | C13 | 120.3° | 122.2° |
| C11 | C12 | C04 | 113.2° | 115.5° |
| C12 | C11 | C06 | 114.0° | 112.6° |
| C12 | C13 | N14 | 115.8° | 109.5° |
| C13 | C12 | C04 | 126.4° | 122.2° |
| C12 | C13 | H132 | 107.9° | 109.5° |
| C12 | C13 | H131 | 107.9° | 109.5° |
| C13 | N14 | C15 | 119.1° | 120.0° |
| N14 | C13 | H132 | 107.9° | 109.5° |
| N14 | C13 | H131 | 107.9° | 109.5° |
| C13 | N14 | H141 | 120.4° | 120.0° |
| N14 | C15 | O16 | 122.0° | 120.0° |
| N14 | C15 | C17 | 117.9° | 120.0° |
| C15 | N14 | H141 | 120.5° | 120.0° |
| O16 | C15 | C17 | 119.8° | 120.0° |
| C15 | C17 | C18 | 114.0° | 120.1° |
| C15 | C17 | C29 | 125.5° | 120.1° |
| C17 | C18 | C19 | 120.7° | 119.9° |
| C18 | C17 | C29 | 120.4° | 119.9° |
| C17 | C18 | H181 | 119.6° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.1° |
| C19 | C18 | H181 | 119.6° | 120.1° |
| C18 | C19 | H191 | 120.1° | 119.9° |
| C19 | C20 | N21 | 114.2° | 119.9° |
| C19 | C20 | C28 | 120.1° | 120.2° |
| C20 | C19 | H191 | 120.2° | 120.0° |
| N21 | C22 | O23 | 122.0° | 120.0° |
| N21 | C22 | N24 | 115.0° | 120.1° |
| C22 | N21 | C20 | 125.4° | 120.0° |
| C22 | N21 | H211 | 117.2° | 120.0° |
| O23 | C22 | N24 | 122.9° | 120.0° |
| C22 | N24 | C25 | 123.8° | 120.0° |
| C22 | N24 | H241 | 118.1° | 120.0° |
| N24 | C25 | C26 | 118.8° | 117.5° |
| N24 | C25 | C27 | 114.1° | 117.5° |
| N24 | C25 | H251 | 117.8° | 115.5° |
| C25 | N24 | H241 | 118.1° | 120.0° |
| C25 | C26 | C27 | 60.4° | 60.0° |
| C26 | C25 | C27 | 59.8° | 60.0° |
| C26 | C25 | H251 | 116.7° | 117.6° |
| C25 | C26 | H262 | 120.0° | 117.5° |
| C25 | C26 | H261 | 119.9° | 117.5° |
| C26 | C27 | C25 | 59.8° | 60.0° |
| C27 | C26 | H262 | 119.9° | 117.5° |
| C27 | C26 | H261 | 119.9° | 117.4° |
| C26 | C27 | H272 | 120.0° | 117.5° |
| C26 | C27 | H271 | 120.0° | 117.5° |
| N21 | C20 | C28 | 125.7° | 119.9° |
| C20 | N21 | H211 | 117.3° | 120.0° |
| C20 | C28 | C29 | 120.4° | 120.0° |
| C20 | C28 | H281 | 119.8° | 119.9° |
| C28 | C29 | C17 | 118.7° | 119.9° |
| C29 | C28 | H281 | 119.8° | 120.0° |
| C28 | C29 | H291 | 120.6° | 120.0° |
| C17 | C29 | H291 | 120.7° | 120.1° |
| C27 | C25 | H251 | 116.5° | 117.6° |
| C25 | C27 | H272 | 120.0° | 117.5° |
| C25 | C27 | H271 | 120.0° | 117.4° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H262 | C26 | H261 | 109.5° | 115.6° |
| H272 | C27 | H271 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 178.0° | 180.0° |
| O01 | C02 | C04 | S05 | 45.5° | 180.0° |
| O01 | C02 | C04 | C12 | 133.5° | 0.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | S05 | 132.5° | 0.0° |
| O03 | C02 | C04 | C12 | 48.5° | 180.0° |
| C02 | C04 | S05 | C12 | 179.2° | 180.0° |
| C02 | C04 | S05 | C06 | 179.8° | 179.9° |
| C02 | C04 | C12 | C11 | 179.6° | 179.8° |
| C02 | C04 | C12 | C13 | 0.6° | 0.0° |
| C04 | C02 | O03 | H1 | 178.0° | 180.0° |
| C04 | S05 | C06 | C07 | 179.5° | 180.0° |
| S05 | C04 | C12 | C11 | 1.2° | 0.2° |
| S05 | C04 | C12 | C13 | 179.7° | 180.0° |
| C04 | S05 | C06 | C11 | 0.5° | 0.0° |
| S05 | C06 | C07 | C11 | 180.0° | 180.0° |
| S05 | C06 | C07 | C08 | 179.7° | 180.0° |
| S05 | C06 | C11 | C10 | 179.8° | 179.9° |
| S05 | C06 | C11 | C12 | 0.1° | 0.1° |
| C06 | S05 | C04 | C12 | 1.0° | 0.1° |
| S05 | C06 | C07 | H071 | 0.3° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.2° |
| C07 | C06 | C11 | C10 | 0.2° | 0.1° |
| C07 | C06 | C11 | C12 | 179.9° | 179.8° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.0° | 0.3° |
| C08 | C07 | C06 | C11 | 0.3° | 0.0° |
| C07 | C08 | C09 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 0.1° | 0.2° |
| C08 | C09 | C10 | H101 | 179.9° | 179.8° |
| C09 | C08 | C07 | H071 | 179.8° | 179.8° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.7° | 179.9° |
| C09 | C10 | C11 | C06 | 0.0° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 179.9° |
| C10 | C11 | C12 | C06 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | C04 | 179.4° | 179.8° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C11 | C12 | C13 | C04 | 179.0° | 179.7° |
| C11 | C12 | C13 | N14 | 167.3° | 90.0° |
| C11 | C12 | C13 | H132 | 71.8° | 150.0° |
| C11 | C12 | C13 | H131 | 46.4° | 30.0° |
| C12 | C11 | C10 | H101 | 0.3° | 0.1° |
| C12 | C13 | N14 | H132 | 120.9° | 120.0° |
| C12 | C13 | N14 | H131 | 120.9° | 120.0° |
| C12 | C13 | N14 | C15 | 132.9° | 180.0° |
| C13 | C12 | C11 | C06 | 180.0° | 180.0° |
| C12 | C13 | H132 | H131 | 117.1° | 120.0° |
| C12 | C13 | N14 | H141 | 47.1° | 0.0° |
| C13 | N14 | C15 | H141 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 3.2° | 0.0° |
| C13 | N14 | C15 | C17 | 176.5° | 180.0° |
| N14 | C13 | C12 | C04 | 13.7° | 90.3° |
| N14 | C13 | H132 | H131 | 117.1° | 120.0° |
| N14 | C15 | O16 | C17 | 173.1° | 179.9° |
| N14 | C15 | C17 | C18 | 32.6° | 180.0° |
| N14 | C15 | C17 | C29 | 151.6° | 0.0° |
| C15 | N14 | C13 | H132 | 106.2° | 60.0° |
| C15 | N14 | C13 | H131 | 12.0° | 60.0° |
| O16 | C15 | C17 | C18 | 140.8° | 0.0° |
| O16 | C15 | C17 | C29 | 35.0° | 179.9° |
| O16 | C15 | N14 | H141 | 176.8° | 179.9° |
| C15 | C17 | C18 | C29 | 176.0° | 180.0° |
| C15 | C17 | C18 | C19 | 177.9° | 179.7° |
| C15 | C17 | C29 | C28 | 177.8° | 180.0° |
| C15 | C17 | C18 | H181 | 2.1° | 0.0° |
| C15 | C17 | C29 | H291 | 2.2° | 0.0° |
| C17 | C15 | N14 | H141 | 3.6° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C29 | C28 | 2.2° | 0.0° |
| C17 | C18 | C19 | H191 | 179.8° | 179.9° |
| C18 | C17 | C29 | H291 | 177.7° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 178.7° | 180.0° |
| C18 | C19 | C20 | C28 | 1.1° | 0.5° |
| C19 | C18 | C17 | C29 | 1.9° | 0.3° |
| C19 | C20 | N21 | C22 | 179.7° | 146.6° |
| C19 | C20 | N21 | C28 | 177.4° | 179.5° |
| C19 | C20 | C28 | C29 | 0.6° | 0.8° |
| C20 | C19 | C18 | H181 | 179.8° | 179.7° |
| C19 | C20 | C28 | H281 | 179.4° | 180.0° |
| C19 | C20 | N21 | H211 | 0.3° | 33.4° |
| N21 | C22 | O23 | N24 | 178.3° | 180.0° |
| N21 | C22 | N24 | C25 | 178.4° | 180.0° |
| C22 | N21 | C20 | H211 | 180.0° | 180.0° |
| C22 | N21 | C20 | C28 | 2.9° | 33.9° |
| N21 | C22 | N24 | H241 | 1.6° | 0.0° |
| O23 | C22 | N24 | C25 | 3.1° | 0.0° |
| O23 | C22 | N21 | C20 | 1.8° | 5.3° |
| O23 | C22 | N21 | H211 | 178.2° | 174.6° |
| O23 | C22 | N24 | H241 | 176.9° | 180.0° |
| C22 | N24 | C25 | H241 | 180.0° | 180.0° |
| C22 | N24 | C25 | C26 | 95.6° | 136.3° |
| N24 | C22 | N21 | C20 | 179.8° | 174.7° |
| C22 | N24 | C25 | C27 | 163.1° | 155.0° |
| C22 | N24 | C25 | H251 | 54.9° | 9.3° |
| N24 | C22 | N21 | H211 | 0.2° | 5.4° |
| N24 | C25 | C26 | C27 | 102.6° | 107.5° |
| N24 | C25 | C26 | H251 | 150.8° | 145.0° |
| N24 | C25 | C27 | H251 | 142.5° | 145.0° |
| N24 | C25 | C26 | H262 | 147.8° | 145.0° |
| N24 | C25 | C26 | H261 | 7.0° | 0.1° |
| N24 | C25 | C27 | H272 | 140.0° | 0.0° |
| N24 | C25 | C27 | H271 | 1.2° | 145.0° |
| C25 | C26 | C27 | H262 | 109.6° | 107.5° |
| C25 | C26 | C27 | H261 | 109.6° | 107.6° |
| C26 | C25 | C27 | H251 | 106.9° | 107.5° |
| C25 | C26 | H262 | H261 | 144.5° | 145.8° |
| C25 | C26 | C27 | H272 | 109.4° | 107.5° |
| C25 | C26 | C27 | H271 | 109.4° | 107.4° |
| C26 | C25 | N24 | H241 | 84.4° | 43.6° |
| C27 | C26 | H262 | H261 | 144.5° | 145.6° |
| C26 | C27 | H272 | H271 | 144.9° | 145.8° |
| N21 | C20 | C28 | C29 | 177.9° | 179.7° |
| N21 | C20 | C19 | H191 | 1.3° | 0.0° |
| N21 | C20 | C28 | H281 | 2.1° | 0.6° |
| C20 | C28 | C29 | H281 | 180.0° | 179.1° |
| C20 | C28 | C29 | C17 | 1.0° | 0.6° |
| C28 | C20 | C19 | H191 | 178.9° | 179.5° |
| C20 | C28 | C29 | H291 | 179.0° | 179.5° |
| C28 | C20 | N21 | H211 | 177.2° | 146.1° |
| C28 | C29 | C17 | H291 | 180.0° | 180.0° |
| C04 | C12 | C11 | C06 | 0.9° | 0.3° |
| C04 | C12 | C13 | H132 | 107.2° | 29.7° |
| C04 | C12 | C13 | H131 | 134.6° | 149.7° |
| C06 | C11 | C10 | H101 | 180.0° | 180.0° |
| C11 | C06 | C07 | H071 | 179.7° | 180.0° |
| C29 | C17 | C18 | H181 | 178.1° | 180.0° |
| C17 | C29 | C28 | H281 | 179.0° | 179.7° |
| C25 | C27 | H272 | H271 | 144.9° | 145.6° |
| C27 | C25 | N24 | H241 | 16.9° | 25.0° |
| H181 | C18 | C19 | H191 | 0.2° | 0.2° |
| H132 | C13 | N14 | H141 | 73.8° | 120.0° |
| H131 | C13 | N14 | H141 | 168.0° | 120.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H071 | C07 | C08 | H081 | 0.2° | 0.0° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
| H251 | C25 | C26 | H262 | 3.0° | 0.1° |
| H251 | C25 | C26 | H261 | 143.8° | 145.0° |
| H251 | C25 | C27 | H272 | 2.5° | 145.0° |
| H251 | C25 | C27 | H271 | 143.7° | 0.0° |
| H251 | C25 | N24 | H241 | 125.1° | 170.7° |
| H262 | C26 | C27 | H272 | 0.2° | 145.0° |
| H262 | C26 | C27 | H271 | 141.0° | 0.1° |
| H261 | C26 | C27 | H272 | 141.0° | 0.1° |
| H261 | C26 | C27 | H271 | 0.2° | 145.0° |
| H281 | C28 | C29 | H291 | 1.0° | 0.3° |
