WJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.21Å | |
| C04 | N03 | sing | 1.40Å | 1.41Å | |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| O09 | S08 | doub | 1.42Å | 1.45Å | |
| N10 | S08 | sing | 1.66Å | 1.58Å | |
| O11 | S08 | doub | 1.42Å | 1.43Å | |
| S08 | C07 | sing | 1.76Å | 1.76Å | |
| C12 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.42Å | |
| N14 | C02 | sing | 1.35Å | 1.39Å | |
| C15 | N14 | sing | 1.40Å | 1.40Å | |
| C16 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| F20 | C19 | sing | 1.40Å | 1.37Å | |
| F21 | C19 | sing | 1.40Å | 1.32Å | |
| F22 | C19 | sing | 1.40Å | 1.38Å | |
| C19 | C18 | sing | 1.51Å | 1.61Å | |
| C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 125.4° | 120.0° |
| O01 | C02 | N14 | 124.4° | 120.0° |
| N03 | C04 | C05 | 118.6° | 120.1° |
| C04 | N03 | C02 | 123.7° | 120.0° |
| N03 | C04 | C13 | 123.0° | 120.1° |
| C04 | N03 | H031 | 118.1° | 120.0° |
| C04 | C05 | C06 | 120.4° | 119.9° |
| C05 | C04 | C13 | 118.4° | 119.9° |
| C04 | C05 | H051 | 119.8° | 120.1° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C06 | C05 | H051 | 119.8° | 120.0° |
| C05 | C06 | H061 | 120.0° | 119.9° |
| C06 | C07 | S08 | 121.7° | 119.9° |
| C06 | C07 | C12 | 118.2° | 120.2° |
| C07 | C06 | H061 | 120.0° | 120.0° |
| O09 | S08 | N10 | 109.7° | 106.4° |
| O09 | S08 | O11 | 119.1° | 123.2° |
| O09 | S08 | C07 | 105.3° | 106.4° |
| N10 | S08 | O11 | 109.8° | 106.4° |
| N10 | S08 | C07 | 106.5° | 107.2° |
| S08 | N10 | H101 | 109.5° | 120.0° |
| S08 | N10 | H102 | 109.5° | 120.0° |
| O11 | S08 | C07 | 105.7° | 106.4° |
| S08 | C07 | C12 | 119.9° | 119.9° |
| C07 | C12 | C13 | 123.5° | 120.1° |
| C07 | C12 | H121 | 118.2° | 120.0° |
| C12 | C13 | C04 | 119.3° | 119.9° |
| C12 | C13 | H131 | 120.4° | 120.0° |
| C13 | C12 | H121 | 118.3° | 120.0° |
| N03 | C02 | N14 | 109.9° | 120.0° |
| C02 | N03 | H031 | 118.2° | 120.0° |
| C02 | N14 | C15 | 124.4° | 120.0° |
| C02 | N14 | H141 | 117.8° | 120.0° |
| N14 | C15 | C16 | 115.9° | 120.0° |
| N14 | C15 | C24 | 123.5° | 120.1° |
| C15 | N14 | H141 | 117.8° | 120.0° |
| C15 | C16 | C17 | 121.0° | 119.9° |
| C16 | C15 | C24 | 120.3° | 119.9° |
| C15 | C16 | H161 | 119.5° | 120.1° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C16 | C17 | H171 | 120.2° | 119.9° |
| C17 | C16 | H161 | 119.5° | 120.0° |
| C17 | C18 | C19 | 120.5° | 119.9° |
| C17 | C18 | C23 | 118.9° | 120.2° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| F20 | C19 | F21 | 108.0° | 109.4° |
| F20 | C19 | F22 | 113.7° | 109.5° |
| F20 | C19 | C18 | 108.5° | 109.5° |
| F21 | C19 | F22 | 104.3° | 109.5° |
| F21 | C19 | C18 | 108.7° | 109.5° |
| F22 | C19 | C18 | 113.3° | 109.5° |
| C19 | C18 | C23 | 120.6° | 119.9° |
| C18 | C23 | C24 | 119.9° | 120.0° |
| C18 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | C15 | 120.1° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| C04 | C13 | H131 | 120.3° | 120.1° |
| C15 | C24 | H241 | 119.9° | 120.0° |
| H101 | N10 | H102 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 7.0° | 5.1° |
| O01 | C02 | N03 | N14 | 173.8° | 179.9° |
| O01 | C02 | N14 | C15 | 0.3° | 5.2° |
| O01 | C02 | N03 | H031 | 173.0° | 174.8° |
| O01 | C02 | N14 | H141 | 179.7° | 174.8° |
| N03 | C04 | C05 | C13 | 178.9° | 179.9° |
| N03 | C04 | C05 | C06 | 178.4° | 180.0° |
| N03 | C04 | C13 | C12 | 179.1° | 180.0° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | N14 | 179.2° | 174.8° |
| N03 | C04 | C13 | H131 | 0.9° | 0.2° |
| N03 | C04 | C05 | H051 | 1.6° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 4.0° | 0.0° |
| C05 | C04 | C13 | C12 | 2.1° | 0.1° |
| C05 | C04 | N03 | C02 | 155.7° | 146.8° |
| C05 | C04 | C13 | H131 | 177.9° | 179.7° |
| C05 | C04 | N03 | H031 | 24.3° | 33.2° |
| C04 | C05 | C06 | H061 | 176.0° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | S08 | 178.7° | 180.0° |
| C05 | C06 | C07 | C12 | 4.9° | 0.0° |
| C06 | C05 | C04 | C13 | 0.4° | 0.1° |
| C06 | C07 | S08 | O09 | 163.0° | 23.5° |
| C06 | C07 | S08 | N10 | 46.6° | 90.0° |
| C06 | C07 | S08 | O11 | 70.1° | 156.5° |
| C06 | C07 | S08 | C12 | 173.8° | 180.0° |
| C06 | C07 | C12 | C13 | 2.3° | 0.0° |
| C07 | C06 | C05 | H051 | 176.0° | 180.0° |
| C06 | C07 | C12 | H121 | 177.7° | 179.7° |
| O09 | S08 | N10 | O11 | 132.6° | 132.9° |
| O09 | S08 | N10 | C07 | 113.4° | 113.5° |
| O09 | S08 | O11 | C07 | 118.0° | 122.9° |
| O09 | S08 | C07 | C12 | 23.2° | 156.4° |
| O09 | S08 | N10 | H101 | 180.0° | 96.5° |
| O09 | S08 | N10 | H102 | 60.0° | 83.5° |
| N10 | S08 | O11 | C07 | 114.5° | 114.1° |
| N10 | S08 | C07 | C12 | 139.6° | 90.0° |
| S08 | N10 | H101 | H102 | 120.0° | 180.0° |
| O11 | S08 | C07 | C12 | 103.6° | 23.5° |
| O11 | S08 | N10 | H101 | 47.4° | 36.5° |
| O11 | S08 | N10 | H102 | 72.5° | 143.5° |
| S08 | C07 | C12 | C13 | 176.3° | 180.0° |
| S08 | C07 | C06 | H061 | 1.3° | 0.1° |
| C07 | S08 | N10 | H101 | 66.6° | 150.0° |
| C07 | S08 | N10 | H102 | 173.4° | 30.0° |
| S08 | C07 | C12 | H121 | 3.7° | 0.3° |
| C07 | C12 | C13 | H121 | 180.0° | 179.7° |
| C07 | C12 | C13 | C04 | 1.2° | 0.1° |
| C07 | C12 | C13 | H131 | 178.8° | 179.7° |
| C12 | C07 | C06 | H061 | 175.1° | 180.0° |
| C12 | C13 | C04 | H131 | 180.0° | 179.8° |
| N03 | C02 | N14 | C15 | 174.2° | 174.8° |
| C02 | N03 | C04 | C13 | 25.5° | 33.1° |
| N03 | C02 | N14 | H141 | 5.8° | 5.1° |
| C02 | N14 | C15 | H141 | 180.0° | 179.9° |
| C02 | N14 | C15 | C16 | 159.0° | 146.7° |
| C02 | N14 | C15 | C24 | 26.9° | 33.0° |
| N14 | C02 | N03 | H031 | 0.9° | 5.3° |
| N14 | C15 | C16 | C24 | 174.3° | 179.7° |
| N14 | C15 | C16 | C17 | 177.4° | 180.0° |
| N14 | C15 | C24 | C23 | 177.3° | 180.0° |
| N14 | C15 | C24 | H241 | 2.7° | 0.0° |
| N14 | C15 | C16 | H161 | 2.6° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C24 | C23 | 3.4° | 0.3° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | C15 | C24 | H241 | 176.6° | 179.7° |
| C16 | C15 | N14 | H141 | 21.0° | 33.4° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 178.9° | 180.0° |
| C16 | C17 | C18 | C23 | 1.7° | 0.1° |
| C17 | C16 | C15 | C24 | 3.1° | 0.3° |
| C17 | C18 | C19 | F20 | 21.4° | 90.1° |
| C17 | C18 | C19 | F21 | 138.7° | 150.0° |
| C17 | C18 | C19 | F22 | 105.9° | 30.0° |
| C17 | C18 | C19 | C23 | 177.2° | 179.8° |
| C17 | C18 | C23 | C24 | 1.3° | 0.2° |
| C18 | C17 | C16 | H161 | 179.5° | 180.0° |
| C17 | C18 | C23 | H231 | 178.7° | 179.8° |
| F20 | C19 | F21 | F22 | 121.3° | 120.0° |
| F20 | C19 | F21 | C18 | 117.6° | 120.0° |
| F20 | C19 | F22 | C18 | 124.6° | 120.0° |
| F20 | C19 | C18 | C23 | 161.4° | 89.8° |
| F21 | C19 | F22 | C18 | 118.1° | 120.0° |
| F21 | C19 | C18 | C23 | 44.2° | 30.2° |
| F22 | C19 | C18 | C23 | 71.3° | 150.2° |
| C19 | C18 | C23 | C24 | 178.5° | 180.0° |
| C19 | C18 | C17 | H171 | 1.1° | 0.1° |
| C19 | C18 | C23 | H231 | 1.5° | 0.1° |
| C18 | C23 | C24 | H231 | 180.0° | 179.9° |
| C18 | C23 | C24 | C15 | 1.2° | 0.1° |
| C23 | C18 | C17 | H171 | 178.4° | 179.7° |
| C18 | C23 | C24 | H241 | 178.8° | 179.9° |
| C23 | C24 | C15 | H241 | 180.0° | 180.0° |
| C13 | C04 | N03 | H031 | 154.5° | 146.9° |
| C13 | C04 | C05 | H051 | 179.6° | 180.0° |
| C04 | C13 | C12 | H121 | 178.8° | 179.8° |
| C24 | C15 | N14 | H141 | 153.1° | 146.9° |
| C24 | C15 | C16 | H161 | 176.9° | 179.8° |
| C15 | C24 | C23 | H231 | 178.8° | 180.0° |
| H131 | C13 | C12 | H121 | 1.3° | 0.0° |
| H171 | C17 | C16 | H161 | 0.6° | 0.2° |
| H241 | C24 | C23 | H231 | 1.2° | 0.0° |
| H051 | C05 | C06 | H061 | 4.0° | 0.1° |
