A1BVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C22 | sing | 1.35Å | 1.38Å | |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C25 | sing | 1.40Å | 1.35Å | Aromatic |
| C19 | C17 | sing | 1.48Å | 1.52Å | |
| O18 | C17 | doub | 1.21Å | 1.19Å | |
| C17 | C16 | sing | 1.48Å | 1.51Å | |
| O10 | C09 | doub | 1.21Å | 1.17Å | |
| C09 | O08 | sing | 1.35Å | 1.36Å | |
| C09 | C11 | sing | 1.48Å | 1.54Å | |
| O08 | C07 | sing | 1.45Å | 1.37Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.35Å | Aromatic |
| N01 | S02 | sing | 1.66Å | 1.71Å | |
| O04 | S02 | doub | 1.42Å | 1.45Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.51Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| S02 | C05 | sing | 1.81Å | 1.80Å | |
| S02 | O03 | doub | 1.42Å | 1.43Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C22 | C21 | 121.4° | 119.9° |
| F23 | C22 | C24 | 118.0° | 119.9° |
| C22 | C21 | C20 | 117.4° | 120.2° |
| C21 | C22 | C24 | 120.6° | 120.3° |
| C22 | C21 | H211 | 121.3° | 119.9° |
| C21 | C20 | C19 | 120.5° | 119.8° |
| C21 | C20 | H201 | 119.8° | 120.1° |
| C20 | C21 | H211 | 121.3° | 119.9° |
| C22 | C24 | C25 | 122.5° | 120.1° |
| C22 | C24 | H241 | 118.7° | 119.9° |
| C20 | C19 | C25 | 121.4° | 119.8° |
| C20 | C19 | C17 | 124.3° | 120.1° |
| C19 | C20 | H201 | 119.7° | 120.1° |
| C24 | C25 | C19 | 117.6° | 119.9° |
| C25 | C24 | H241 | 118.7° | 119.9° |
| C24 | C25 | H251 | 121.2° | 120.0° |
| C25 | C19 | C17 | 114.3° | 120.1° |
| C19 | C25 | H251 | 121.2° | 120.1° |
| C19 | C17 | O18 | 123.0° | 120.0° |
| C19 | C17 | C16 | 120.4° | 120.0° |
| O18 | C17 | C16 | 116.3° | 120.0° |
| C17 | C16 | C15 | 123.3° | 120.2° |
| C17 | C16 | C11 | 113.3° | 120.3° |
| O10 | C09 | O08 | 112.3° | 120.0° |
| O10 | C09 | C11 | 123.5° | 120.1° |
| O08 | C09 | C11 | 124.1° | 119.9° |
| C09 | O08 | C07 | 104.8° | 117.0° |
| C09 | C11 | C16 | 113.7° | 120.1° |
| C09 | C11 | C12 | 127.5° | 120.3° |
| O08 | C07 | C06 | 104.3° | 109.5° |
| O08 | C07 | H071 | 110.7° | 109.5° |
| O08 | C07 | H072 | 110.8° | 109.5° |
| C15 | C16 | C11 | 123.4° | 119.6° |
| C16 | C15 | C14 | 118.6° | 120.0° |
| C16 | C15 | H151 | 120.7° | 120.0° |
| C16 | C11 | C12 | 118.7° | 119.6° |
| N01 | S02 | O04 | 110.4° | 104.3° |
| N01 | S02 | C05 | 112.5° | 104.5° |
| N01 | S02 | O03 | 111.3° | 104.3° |
| S02 | N01 | H011 | 109.5° | 120.0° |
| S02 | N01 | H012 | 109.4° | 120.0° |
| O04 | S02 | C05 | 114.0° | 110.5° |
| O04 | S02 | O03 | 99.9° | 121.0° |
| C15 | C14 | C13 | 119.0° | 120.4° |
| C14 | C15 | H151 | 120.7° | 120.0° |
| C15 | C14 | H141 | 120.5° | 119.8° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| C07 | C06 | C05 | 110.8° | 109.5° |
| C07 | C06 | H062 | 109.1° | 109.4° |
| C07 | C06 | H061 | 109.1° | 109.5° |
| C06 | C07 | H071 | 110.8° | 109.5° |
| C06 | C07 | H072 | 110.8° | 109.5° |
| C06 | C05 | S02 | 104.2° | 109.5° |
| C06 | C05 | H052 | 110.8° | 109.5° |
| C06 | C05 | H051 | 110.8° | 109.4° |
| C05 | C06 | H062 | 109.1° | 109.4° |
| C05 | C06 | H061 | 109.1° | 109.5° |
| C05 | S02 | O03 | 108.0° | 110.5° |
| S02 | C05 | H052 | 110.8° | 109.5° |
| S02 | C05 | H051 | 110.7° | 109.5° |
| C14 | C13 | C12 | 120.6° | 120.4° |
| C14 | C13 | H131 | 119.7° | 119.8° |
| C13 | C14 | H141 | 120.5° | 119.8° |
| C12 | C13 | H131 | 119.7° | 119.8° |
| C13 | C12 | H121 | 120.2° | 120.0° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H011 | N01 | H012 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C22 | C21 | C24 | 179.1° | 180.0° |
| F23 | C22 | C21 | C20 | 179.1° | 180.0° |
| F23 | C22 | C24 | C25 | 178.1° | 180.0° |
| F23 | C22 | C21 | H211 | 0.8° | 0.0° |
| F23 | C22 | C24 | H241 | 1.8° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C21 | C22 | C24 | C25 | 2.7° | 0.0° |
| C22 | C21 | C20 | H201 | 179.4° | 179.7° |
| C21 | C22 | C24 | H241 | 177.3° | 180.0° |
| C20 | C21 | C22 | C24 | 1.7° | 0.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C21 | C20 | C19 | C25 | 0.4° | 0.0° |
| C21 | C20 | C19 | C17 | 177.9° | 179.7° |
| C22 | C24 | C25 | H241 | 180.0° | 180.0° |
| C22 | C24 | C25 | C19 | 2.4° | 0.0° |
| C24 | C22 | C21 | H211 | 178.3° | 180.0° |
| C22 | C24 | C25 | H251 | 177.6° | 180.0° |
| C20 | C19 | C25 | C24 | 1.2° | 0.0° |
| C20 | C19 | C25 | C17 | 178.5° | 179.7° |
| C20 | C19 | C17 | O18 | 17.0° | 6.5° |
| C20 | C19 | C17 | C16 | 156.8° | 173.5° |
| C19 | C20 | C21 | H211 | 179.4° | 180.0° |
| C20 | C19 | C25 | H251 | 178.8° | 180.0° |
| C24 | C25 | C19 | H251 | 180.0° | 180.0° |
| C24 | C25 | C19 | C17 | 177.3° | 179.8° |
| C25 | C19 | C17 | O18 | 164.5° | 173.3° |
| C25 | C19 | C17 | C16 | 21.7° | 6.8° |
| C25 | C19 | C20 | H201 | 179.6° | 179.7° |
| C19 | C25 | C24 | H241 | 177.6° | 180.0° |
| C19 | C17 | O18 | C16 | 174.0° | 180.0° |
| C19 | C17 | C16 | C15 | 74.5° | 103.8° |
| C19 | C17 | C16 | C11 | 104.5° | 76.4° |
| C17 | C19 | C20 | H201 | 2.1° | 0.0° |
| C17 | C19 | C25 | H251 | 2.7° | 0.3° |
| O18 | C17 | C16 | C15 | 99.7° | 76.2° |
| O18 | C17 | C16 | C11 | 81.3° | 103.6° |
| C17 | C16 | C11 | C09 | 0.8° | 0.0° |
| C17 | C16 | C15 | C11 | 178.9° | 179.8° |
| C17 | C16 | C15 | C14 | 179.2° | 180.0° |
| C17 | C16 | C11 | C12 | 179.8° | 180.0° |
| C17 | C16 | C15 | H151 | 0.8° | 0.1° |
| O10 | C09 | O08 | C11 | 176.5° | 179.9° |
| O10 | C09 | O08 | C07 | 82.6° | 0.1° |
| O10 | C09 | C11 | C16 | 42.2° | 5.2° |
| O10 | C09 | C11 | C12 | 136.7° | 174.9° |
| O08 | C09 | C11 | C16 | 141.6° | 174.8° |
| O08 | C09 | C11 | C12 | 39.4° | 5.2° |
| C09 | O08 | C07 | C06 | 171.7° | 180.0° |
| C09 | O08 | C07 | H071 | 69.2° | 60.0° |
| C09 | O08 | C07 | H072 | 52.5° | 59.9° |
| C11 | C09 | O08 | C07 | 94.0° | 180.0° |
| C09 | C11 | C16 | C15 | 179.8° | 179.8° |
| C09 | C11 | C16 | C12 | 179.0° | 180.0° |
| C09 | C11 | C12 | C13 | 179.7° | 180.0° |
| C09 | C11 | C12 | H121 | 0.3° | 0.1° |
| O08 | C07 | C06 | H071 | 119.2° | 120.0° |
| O08 | C07 | C06 | H072 | 119.2° | 120.1° |
| O08 | C07 | C06 | C05 | 87.1° | 180.0° |
| O08 | C07 | C06 | H062 | 152.7° | 60.0° |
| O08 | C07 | C06 | H061 | 33.1° | 59.9° |
| O08 | C07 | H071 | H072 | 122.4° | 120.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 1.2° | 0.2° |
| C16 | C15 | C14 | C13 | 2.1° | 0.1° |
| C16 | C15 | C14 | H141 | 177.9° | 180.0° |
| C11 | C16 | C15 | C14 | 1.9° | 0.2° |
| C16 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C16 | C15 | H151 | 178.1° | 179.7° |
| C16 | C11 | C12 | H121 | 179.2° | 180.0° |
| N01 | S02 | O04 | C05 | 127.8° | 111.7° |
| N01 | S02 | O04 | O03 | 117.3° | 116.7° |
| N01 | S02 | C05 | C06 | 69.2° | 180.0° |
| N01 | S02 | C05 | O03 | 123.3° | 111.6° |
| N01 | S02 | C05 | H052 | 171.6° | 60.0° |
| N01 | S02 | C05 | H051 | 50.0° | 60.0° |
| S02 | N01 | H011 | H012 | 120.0° | 180.0° |
| O04 | S02 | C05 | C06 | 57.5° | 68.4° |
| O04 | S02 | C05 | O03 | 110.1° | 136.8° |
| O04 | S02 | C05 | H052 | 61.7° | 51.7° |
| O04 | S02 | C05 | H051 | 176.7° | 171.6° |
| O04 | S02 | N01 | H011 | 180.0° | 116.1° |
| O04 | S02 | N01 | H012 | 60.0° | 63.9° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.8° | 0.3° |
| C15 | C14 | C13 | H131 | 178.2° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.3° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 178.9° | 179.9° |
| C07 | C06 | C05 | H062 | 120.2° | 120.0° |
| C07 | C06 | C05 | H061 | 120.2° | 120.0° |
| C07 | C06 | C05 | S02 | 109.3° | 180.0° |
| C07 | C06 | C05 | H052 | 9.9° | 60.0° |
| C07 | C06 | C05 | H051 | 131.6° | 60.0° |
| C07 | C06 | H062 | H061 | 119.4° | 120.0° |
| C06 | C07 | H071 | H072 | 122.4° | 120.0° |
| C06 | C05 | S02 | H052 | 119.2° | 120.0° |
| C06 | C05 | S02 | H051 | 119.2° | 120.0° |
| C06 | C05 | S02 | O03 | 167.6° | 68.4° |
| C06 | C05 | H052 | H051 | 122.5° | 120.0° |
| C05 | C06 | H062 | H061 | 119.4° | 120.0° |
| C05 | C06 | C07 | H071 | 32.1° | 60.0° |
| C05 | C06 | C07 | H072 | 153.7° | 59.9° |
| S02 | C05 | H052 | H051 | 122.4° | 120.0° |
| S02 | C05 | C06 | H062 | 130.6° | 60.0° |
| S02 | C05 | C06 | H061 | 10.9° | 60.0° |
| C05 | S02 | N01 | H011 | 51.3° | 0.0° |
| C05 | S02 | N01 | H012 | 68.6° | 180.0° |
| O03 | S02 | C05 | H052 | 48.4° | 171.6° |
| O03 | S02 | C05 | H051 | 73.3° | 51.6° |
| O03 | S02 | N01 | H011 | 70.0° | 116.1° |
| O03 | S02 | N01 | H012 | 170.0° | 63.9° |
| C14 | C13 | C12 | H131 | 180.0° | 179.6° |
| C13 | C14 | C15 | H151 | 177.9° | 180.0° |
| C14 | C13 | C12 | H121 | 178.9° | 179.7° |
| C12 | C13 | C14 | H141 | 178.2° | 179.8° |
| H131 | C13 | C12 | H121 | 1.1° | 0.0° |
| H131 | C13 | C14 | H141 | 1.8° | 0.1° |
| H151 | C15 | C14 | H141 | 2.1° | 0.1° |
| H201 | C20 | C21 | H211 | 0.6° | 0.3° |
| H241 | C24 | C25 | H251 | 2.4° | 0.0° |
| H052 | C05 | C06 | H062 | 110.3° | 60.0° |
| H052 | C05 | C06 | H061 | 130.1° | 180.0° |
| H051 | C05 | C06 | H062 | 11.4° | 180.0° |
| H051 | C05 | C06 | H061 | 108.2° | 60.0° |
| H062 | C06 | C07 | H071 | 88.1° | 180.0° |
| H062 | C06 | C07 | H072 | 33.5° | 60.0° |
| H061 | C06 | C07 | H071 | 152.3° | 60.1° |
| H061 | C06 | C07 | H072 | 86.1° | 180.0° |
