A1BVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | S02 | sing | 1.66Å | 1.74Å | |
| O03 | S02 | doub | 1.42Å | 1.48Å | |
| S02 | O04 | doub | 1.42Å | 1.44Å | |
| S02 | C05 | sing | 1.81Å | 1.76Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| C06 | N07 | sing | 1.47Å | 1.44Å | |
| N07 | C08 | sing | 1.35Å | 1.46Å | |
| O17 | C16 | doub | 1.22Å | 1.19Å | |
| O09 | C08 | doub | 1.22Å | 1.19Å | |
| C08 | C10 | sing | 1.48Å | 1.57Å | |
| C16 | C15 | sing | 1.48Å | 1.50Å | |
| C16 | C18 | sing | 1.48Å | 1.53Å | |
| C10 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.36Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | 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 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | S02 | O03 | 112.5° | 104.3° |
| N01 | S02 | O04 | 104.8° | 104.3° |
| N01 | S02 | C05 | 113.3° | 104.5° |
| S02 | N01 | H011 | 109.5° | 120.0° |
| S02 | N01 | H012 | 109.5° | 120.0° |
| O03 | S02 | O04 | 106.8° | 121.0° |
| O03 | S02 | C05 | 106.2° | 110.5° |
| O04 | S02 | C05 | 113.3° | 110.6° |
| S02 | C05 | C06 | 114.1° | 109.5° |
| S02 | C05 | H052 | 108.3° | 109.5° |
| S02 | C05 | H051 | 108.3° | 109.5° |
| C05 | C06 | N07 | 111.3° | 109.5° |
| C06 | C05 | H052 | 108.3° | 109.5° |
| C06 | C05 | H051 | 108.3° | 109.5° |
| C05 | C06 | H061 | 109.0° | 109.5° |
| C05 | C06 | H062 | 109.0° | 109.5° |
| C06 | N07 | C08 | 132.4° | 120.0° |
| N07 | C06 | H061 | 109.0° | 109.5° |
| N07 | C06 | H062 | 109.0° | 109.4° |
| C06 | N07 | H071 | 113.8° | 120.0° |
| N07 | C08 | O09 | 109.4° | 120.0° |
| N07 | C08 | C10 | 138.2° | 120.0° |
| C08 | N07 | H071 | 113.8° | 120.0° |
| O17 | C16 | C15 | 122.7° | 120.0° |
| O17 | C16 | C18 | 121.8° | 120.0° |
| O09 | C08 | C10 | 112.1° | 120.0° |
| C08 | C10 | C15 | 125.7° | 120.2° |
| C08 | C10 | C11 | 117.4° | 120.2° |
| C15 | C16 | C18 | 115.3° | 120.0° |
| C16 | C15 | C10 | 121.2° | 120.2° |
| C16 | C15 | C14 | 117.1° | 120.2° |
| C16 | C18 | C19 | 121.1° | 120.1° |
| C16 | C18 | C24 | 118.1° | 120.1° |
| C15 | C10 | C11 | 116.8° | 119.6° |
| C10 | C15 | C14 | 121.5° | 119.6° |
| C10 | C11 | C12 | 121.8° | 120.0° |
| C10 | C11 | H111 | 119.1° | 120.0° |
| C15 | C14 | C13 | 121.4° | 120.0° |
| C15 | C14 | H141 | 119.3° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.4° |
| C12 | C11 | H111 | 119.1° | 120.0° |
| C11 | C12 | H121 | 119.9° | 119.8° |
| C19 | C18 | C24 | 120.8° | 119.7° |
| C18 | C19 | C20 | 118.3° | 119.8° |
| C18 | C19 | H191 | 120.8° | 120.1° |
| C18 | C24 | C23 | 120.8° | 119.9° |
| C18 | C24 | H241 | 119.6° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.1° |
| C19 | C20 | H201 | 120.1° | 119.9° |
| C20 | C19 | H191 | 120.9° | 120.1° |
| C14 | C13 | C12 | 118.1° | 120.4° |
| C14 | C13 | H131 | 120.9° | 119.8° |
| C13 | C14 | H141 | 119.3° | 120.0° |
| C12 | C13 | H131 | 120.9° | 119.8° |
| C13 | C12 | H121 | 119.9° | 119.8° |
| C24 | C23 | C21 | 118.6° | 120.1° |
| C23 | C24 | H241 | 119.6° | 120.1° |
| C24 | C23 | H231 | 120.7° | 119.9° |
| C20 | C21 | C23 | 121.5° | 120.3° |
| C20 | C21 | F22 | 120.4° | 119.8° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C23 | C21 | F22 | 118.1° | 119.9° |
| C21 | C23 | H231 | 120.7° | 119.9° |
| H052 | C05 | H051 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H011 | N01 | H012 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | S02 | O03 | O04 | 114.4° | 116.8° |
| N01 | S02 | O03 | C05 | 124.5° | 111.7° |
| N01 | S02 | O04 | C05 | 123.9° | 111.8° |
| N01 | S02 | C05 | C06 | 155.4° | 180.0° |
| N01 | S02 | C05 | H052 | 34.8° | 60.0° |
| N01 | S02 | C05 | H051 | 83.9° | 59.9° |
| S02 | N01 | H011 | H012 | 120.0° | 180.0° |
| O03 | S02 | O04 | C05 | 116.6° | 131.5° |
| O03 | S02 | C05 | C06 | 80.6° | 68.4° |
| O03 | S02 | C05 | H052 | 158.7° | 171.6° |
| O03 | S02 | C05 | H051 | 40.0° | 51.7° |
| O03 | S02 | N01 | H011 | 180.0° | 64.0° |
| O03 | S02 | N01 | H012 | 60.0° | 116.1° |
| O04 | S02 | C05 | C06 | 36.3° | 68.3° |
| O04 | S02 | C05 | H052 | 84.4° | 51.7° |
| O04 | S02 | C05 | H051 | 157.0° | 171.6° |
| O04 | S02 | N01 | H011 | 64.4° | 63.9° |
| O04 | S02 | N01 | H012 | 55.6° | 116.1° |
| S02 | C05 | C06 | H052 | 120.7° | 120.0° |
| S02 | C05 | C06 | H051 | 120.7° | 120.0° |
| S02 | C05 | C06 | N07 | 112.2° | 180.0° |
| S02 | C05 | H052 | H051 | 117.9° | 120.0° |
| S02 | C05 | C06 | H061 | 8.0° | 60.0° |
| S02 | C05 | C06 | H062 | 127.5° | 60.1° |
| C05 | S02 | N01 | H011 | 59.5° | 180.0° |
| C05 | S02 | N01 | H012 | 179.6° | 0.1° |
| C05 | C06 | N07 | H061 | 120.3° | 120.0° |
| C05 | C06 | N07 | H062 | 120.3° | 120.0° |
| C05 | C06 | N07 | C08 | 107.0° | 180.0° |
| C06 | C05 | H052 | H051 | 117.9° | 120.0° |
| C05 | C06 | H061 | H062 | 119.2° | 120.0° |
| C05 | C06 | N07 | H071 | 73.0° | 0.0° |
| C06 | N07 | C08 | H071 | 180.0° | 179.9° |
| C06 | N07 | C08 | O09 | 175.8° | 0.1° |
| C06 | N07 | C08 | C10 | 10.3° | 180.0° |
| N07 | C06 | C05 | H052 | 127.1° | 60.0° |
| N07 | C06 | C05 | H051 | 8.4° | 60.0° |
| N07 | C06 | H061 | H062 | 119.1° | 119.9° |
| N07 | C08 | O09 | C10 | 175.6° | 180.0° |
| N07 | C08 | C10 | C15 | 3.0° | 175.2° |
| N07 | C08 | C10 | C11 | 172.8° | 4.5° |
| C08 | N07 | C06 | H061 | 132.7° | 60.0° |
| C08 | N07 | C06 | H062 | 13.2° | 60.0° |
| O17 | C16 | C15 | C18 | 176.4° | 180.0° |
| O17 | C16 | C15 | C10 | 83.8° | 103.4° |
| O17 | C16 | C15 | C14 | 101.7° | 76.6° |
| O17 | C16 | C18 | C19 | 31.8° | 5.6° |
| O17 | C16 | C18 | C24 | 149.9° | 173.9° |
| O09 | C08 | C10 | C15 | 176.8° | 4.9° |
| O09 | C08 | C10 | C11 | 1.0° | 175.5° |
| O09 | C08 | N07 | H071 | 4.2° | 180.0° |
| C08 | C10 | C15 | C16 | 6.7° | 0.3° |
| C08 | C10 | C15 | C11 | 175.8° | 179.7° |
| C08 | C10 | C15 | C14 | 179.1° | 179.7° |
| C08 | C10 | C11 | C12 | 179.1° | 179.7° |
| C08 | C10 | C11 | H111 | 0.9° | 0.4° |
| C10 | C08 | N07 | H071 | 169.7° | 0.0° |
| C16 | C15 | C10 | C14 | 174.2° | 180.0° |
| C16 | C15 | C10 | C11 | 177.6° | 180.0° |
| C15 | C16 | C18 | C19 | 151.7° | 174.4° |
| C15 | C16 | C18 | C24 | 26.5° | 6.1° |
| C16 | C15 | C14 | C13 | 176.6° | 180.0° |
| C16 | C15 | C14 | H141 | 3.4° | 0.0° |
| C18 | C16 | C15 | C10 | 92.6° | 76.6° |
| C18 | C16 | C15 | C14 | 81.9° | 103.4° |
| C16 | C18 | C19 | C24 | 178.2° | 179.5° |
| C16 | C18 | C19 | C20 | 177.2° | 180.0° |
| C16 | C18 | C24 | C23 | 179.6° | 179.7° |
| C16 | C18 | C24 | H241 | 0.4° | 0.2° |
| C16 | C18 | C19 | H191 | 2.8° | 0.1° |
| C15 | C10 | C11 | C12 | 3.0° | 0.0° |
| C10 | C15 | C14 | C13 | 2.2° | 0.0° |
| C15 | C10 | C11 | H111 | 177.0° | 180.0° |
| C10 | C15 | C14 | H141 | 177.8° | 180.0° |
| C11 | C10 | C15 | C14 | 3.3° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | H121 | 178.7° | 180.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C18 | C24 | C23 | 1.3° | 0.8° |
| C18 | C19 | C20 | C21 | 2.0° | 0.1° |
| C18 | C19 | C20 | H201 | 178.0° | 179.8° |
| C19 | C18 | C24 | H241 | 178.7° | 179.7° |
| C24 | C18 | C19 | C20 | 1.0° | 0.5° |
| C18 | C24 | C23 | H241 | 180.0° | 179.5° |
| C18 | C24 | C23 | C21 | 2.7° | 0.6° |
| C24 | C18 | C19 | H191 | 179.0° | 179.4° |
| C18 | C24 | C23 | H231 | 177.3° | 179.9° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C23 | 0.7° | 0.3° |
| C19 | C20 | C21 | F22 | 179.0° | 179.7° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 178.7° | 180.0° |
| C12 | C13 | C14 | H141 | 179.6° | 179.9° |
| C24 | C23 | C21 | C20 | 1.6° | 0.0° |
| C24 | C23 | C21 | H231 | 180.0° | 179.4° |
| C24 | C23 | C21 | F22 | 176.7° | 179.9° |
| C20 | C21 | C23 | F22 | 178.3° | 180.0° |
| C21 | C20 | C19 | H191 | 178.0° | 180.0° |
| C20 | C21 | C23 | H231 | 178.3° | 179.4° |
| C23 | C21 | C20 | H201 | 179.3° | 180.0° |
| C21 | C23 | C24 | H241 | 177.4° | 180.0° |
| F22 | C21 | C20 | H201 | 1.0° | 0.0° |
| F22 | C21 | C23 | H231 | 3.3° | 0.6° |
| H131 | C13 | C12 | H121 | 0.0° | 0.0° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H201 | C20 | C19 | H191 | 2.0° | 0.3° |
| H241 | C24 | C23 | H231 | 2.6° | 0.6° |
| H052 | C05 | C06 | H061 | 112.7° | 60.0° |
| H052 | C05 | C06 | H062 | 6.8° | 179.9° |
| H051 | C05 | C06 | H061 | 128.7° | 180.0° |
| H051 | C05 | C06 | H062 | 111.8° | 60.0° |
| H061 | C06 | N07 | H071 | 47.3° | 120.0° |
| H062 | C06 | N07 | H071 | 166.8° | 120.0° |
| H111 | C11 | C12 | H121 | 1.3° | 0.0° |
