A1AVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | N02 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| N07 | C06 | sing | 1.47Å | 1.46Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| S10 | N07 | sing | 1.66Å | 1.70Å | |
| O11 | S10 | doub | 1.42Å | 1.47Å | |
| O12 | S10 | doub | 1.42Å | 1.46Å | |
| C13 | S10 | sing | 1.76Å | 1.81Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | sing | 1.54Å | 1.50Å | |
| N21 | C20 | sing | 1.47Å | 1.44Å | |
| C22 | N21 | sing | 1.35Å | 1.45Å | |
| O23 | C22 | doub | 1.21Å | 1.19Å | |
| C24 | C22 | sing | 1.51Å | 1.53Å | |
| N04 | C03 | sing | 1.39Å | 1.44Å | |
| C25 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C26 | sing | 1.51Å | 1.52Å | |
| F29 | C28 | sing | 1.40Å | 1.35Å | |
| F30 | C28 | sing | 1.40Å | 1.37Å | |
| F31 | C28 | sing | 1.40Å | 1.36Å | |
| C01 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N04 | C09 | sing | 1.47Å | 1.45Å | |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N21 | sing | 1.40Å | 1.49Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 121.3° | 121.7° |
| N02 | C01 | C27 | 120.9° | 120.8° |
| N02 | C01 | H011 | 119.6° | 119.6° |
| N02 | C03 | N04 | 119.6° | 119.7° |
| N02 | C03 | C25 | 121.5° | 120.6° |
| N04 | C05 | C06 | 110.6° | 109.4° |
| C05 | N04 | C03 | 121.7° | 111.0° |
| C05 | N04 | C09 | 112.5° | 111.2° |
| N04 | C05 | H051 | 109.2° | 109.5° |
| N04 | C05 | H052 | 109.2° | 109.5° |
| C05 | C06 | N07 | 112.9° | 108.5° |
| C06 | C05 | H051 | 109.2° | 109.5° |
| C06 | C05 | H052 | 109.2° | 109.6° |
| C05 | C06 | H061 | 108.6° | 109.7° |
| C05 | C06 | H062 | 108.6° | 109.6° |
| C06 | N07 | C08 | 112.6° | 118.3° |
| C06 | N07 | S10 | 117.3° | 120.9° |
| N07 | C06 | H061 | 108.6° | 109.6° |
| N07 | C06 | H062 | 108.6° | 109.7° |
| C09 | C08 | N07 | 112.1° | 108.5° |
| C08 | C09 | N04 | 110.9° | 109.3° |
| C09 | C08 | H082 | 108.8° | 109.6° |
| C09 | C08 | H081 | 108.8° | 109.8° |
| C08 | C09 | H091 | 109.1° | 109.5° |
| C08 | C09 | H092 | 109.1° | 109.5° |
| C08 | N07 | S10 | 117.6° | 120.9° |
| N07 | C08 | H082 | 108.8° | 109.6° |
| N07 | C08 | H081 | 108.8° | 109.7° |
| N07 | S10 | O11 | 112.6° | 106.4° |
| N07 | S10 | O12 | 111.7° | 106.4° |
| N07 | S10 | C13 | 104.0° | 107.2° |
| O11 | S10 | O12 | 104.9° | 123.1° |
| O11 | S10 | C13 | 111.3° | 106.4° |
| O12 | S10 | C13 | 112.6° | 106.4° |
| S10 | C13 | C14 | 118.5° | 120.1° |
| S10 | C13 | C18 | 119.8° | 120.1° |
| C13 | C14 | C15 | 119.0° | 120.2° |
| C14 | C13 | C18 | 121.6° | 119.8° |
| C13 | C14 | H141 | 120.5° | 119.9° |
| C14 | C15 | C16 | 120.1° | 120.3° |
| C14 | C15 | H151 | 120.0° | 119.8° |
| C15 | C14 | H141 | 120.5° | 119.9° |
| C15 | C16 | C17 | 120.5° | 119.0° |
| C15 | C16 | N21 | 130.8° | 129.4° |
| C16 | C15 | H151 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.5° |
| C16 | C17 | C19 | 108.4° | 108.5° |
| C17 | C16 | N21 | 108.6° | 111.7° |
| C18 | C17 | C19 | 131.6° | 131.0° |
| C17 | C18 | C13 | 118.7° | 120.1° |
| C17 | C18 | H181 | 120.6° | 120.0° |
| C17 | C19 | C20 | 106.2° | 104.6° |
| C17 | C19 | H192 | 110.3° | 110.6° |
| C17 | C19 | H191 | 110.3° | 110.2° |
| C19 | C20 | N21 | 106.6° | 105.2° |
| C19 | C20 | H201 | 110.2° | 110.3° |
| C19 | C20 | H202 | 110.2° | 110.3° |
| C20 | C19 | H192 | 110.3° | 110.5° |
| C20 | C19 | H191 | 110.3° | 110.4° |
| C20 | N21 | C22 | 125.6° | 124.9° |
| C20 | N21 | C16 | 109.3° | 110.1° |
| N21 | C20 | H201 | 110.2° | 110.1° |
| N21 | C20 | H202 | 110.2° | 110.7° |
| N21 | C22 | O23 | 119.8° | 120.0° |
| N21 | C22 | C24 | 119.4° | 120.0° |
| C22 | N21 | C16 | 125.1° | 125.0° |
| O23 | C22 | C24 | 120.9° | 120.0° |
| C22 | C24 | H241 | 109.5° | 109.4° |
| C22 | C24 | H242 | 109.5° | 109.5° |
| C22 | C24 | H243 | 109.5° | 109.5° |
| N04 | C03 | C25 | 118.9° | 119.7° |
| C03 | N04 | C09 | 120.8° | 111.0° |
| C03 | C25 | C26 | 118.5° | 119.1° |
| C03 | C25 | H251 | 120.8° | 120.5° |
| C25 | C26 | C27 | 119.2° | 118.5° |
| C25 | C26 | C28 | 120.2° | 120.7° |
| C26 | C25 | H251 | 120.8° | 120.4° |
| C27 | C26 | C28 | 120.7° | 120.8° |
| C26 | C27 | C01 | 118.6° | 119.4° |
| C26 | C27 | H271 | 120.7° | 120.3° |
| C26 | C28 | F29 | 108.4° | 109.5° |
| C26 | C28 | F30 | 111.4° | 109.5° |
| C26 | C28 | F31 | 108.1° | 109.5° |
| F29 | C28 | F30 | 108.2° | 109.5° |
| F29 | C28 | F31 | 110.2° | 109.5° |
| F30 | C28 | F31 | 110.6° | 109.5° |
| C27 | C01 | H011 | 119.6° | 119.6° |
| C01 | C27 | H271 | 120.7° | 120.4° |
| N04 | C09 | H091 | 109.1° | 109.5° |
| N04 | C09 | H092 | 109.1° | 109.5° |
| C13 | C18 | H181 | 120.7° | 119.9° |
| H201 | C20 | H202 | 109.5° | 110.3° |
| H241 | C24 | H242 | 109.4° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.6° |
| H082 | C08 | H081 | 109.4° | 109.6° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | N04 | 179.3° | 179.9° |
| C01 | N02 | C03 | C25 | 0.1° | 0.6° |
| N02 | C01 | C27 | C26 | 0.4° | 0.0° |
| N02 | C01 | C27 | H011 | 180.0° | 180.0° |
| N02 | C01 | C27 | H271 | 179.7° | 179.9° |
| N02 | C03 | N04 | C05 | 166.6° | 0.0° |
| N02 | C03 | N04 | C25 | 179.3° | 179.5° |
| N02 | C03 | C25 | C26 | 0.2° | 0.5° |
| C03 | N02 | C01 | C27 | 0.4° | 0.3° |
| N02 | C03 | N04 | C09 | 13.4° | 124.3° |
| C03 | N02 | C01 | H011 | 179.6° | 179.7° |
| N02 | C03 | C25 | H251 | 179.8° | 179.5° |
| N04 | C05 | C06 | H051 | 120.2° | 120.0° |
| N04 | C05 | C06 | H052 | 120.2° | 120.0° |
| N04 | C05 | C06 | N07 | 52.1° | 53.8° |
| C05 | N04 | C09 | C08 | 56.7° | 63.1° |
| C05 | N04 | C03 | C09 | 153.2° | 124.3° |
| C05 | N04 | C03 | C25 | 14.1° | 179.5° |
| N04 | C05 | H051 | H052 | 119.5° | 120.0° |
| N04 | C05 | C06 | H061 | 172.6° | 173.6° |
| N04 | C05 | C06 | H062 | 68.4° | 66.0° |
| C05 | N04 | C09 | H091 | 63.5° | 56.8° |
| C05 | N04 | C09 | H092 | 176.9° | 177.0° |
| C05 | C06 | N07 | H061 | 120.5° | 119.8° |
| C05 | C06 | N07 | H062 | 120.5° | 119.7° |
| C05 | C06 | N07 | C08 | 50.6° | 51.1° |
| C05 | C06 | N07 | S10 | 168.1° | 128.8° |
| C06 | C05 | N04 | C03 | 149.1° | 172.8° |
| C06 | C05 | N04 | C09 | 55.7° | 63.1° |
| C06 | C05 | H051 | H052 | 119.5° | 120.1° |
| C05 | C06 | H061 | H062 | 118.4° | 120.4° |
| C06 | N07 | C08 | C09 | 51.1° | 51.1° |
| C06 | N07 | C08 | S10 | 141.1° | 179.9° |
| C06 | N07 | S10 | O11 | 55.4° | 156.5° |
| C06 | N07 | S10 | O12 | 173.2° | 23.6° |
| C06 | N07 | S10 | C13 | 65.2° | 89.9° |
| N07 | C06 | C05 | H051 | 68.1° | 173.8° |
| N07 | C06 | C05 | H052 | 172.3° | 66.2° |
| N07 | C06 | H061 | H062 | 118.4° | 120.6° |
| C06 | N07 | C08 | H082 | 69.3° | 68.6° |
| C06 | N07 | C08 | H081 | 171.5° | 171.1° |
| C09 | C08 | N07 | H082 | 120.4° | 119.7° |
| C09 | C08 | N07 | H081 | 120.4° | 119.9° |
| C09 | C08 | N07 | S10 | 167.8° | 128.8° |
| C08 | C09 | N04 | C03 | 147.8° | 172.8° |
| C08 | C09 | N04 | H091 | 120.2° | 119.9° |
| C08 | C09 | N04 | H092 | 120.2° | 119.9° |
| C09 | C08 | H082 | H081 | 118.8° | 120.6° |
| C08 | C09 | H091 | H092 | 119.4° | 120.0° |
| C08 | N07 | S10 | O11 | 165.3° | 23.6° |
| C08 | N07 | S10 | O12 | 47.6° | 156.5° |
| C08 | N07 | S10 | C13 | 74.1° | 90.0° |
| N07 | C08 | C09 | N04 | 53.8° | 53.8° |
| C08 | N07 | C06 | H061 | 171.1° | 170.9° |
| C08 | N07 | C06 | H062 | 69.9° | 68.6° |
| N07 | C08 | H082 | H081 | 118.8° | 120.4° |
| N07 | C08 | C09 | H091 | 66.4° | 66.2° |
| N07 | C08 | C09 | H092 | 174.0° | 173.8° |
| N07 | S10 | O11 | O12 | 121.7° | 123.0° |
| N07 | S10 | O11 | C13 | 116.3° | 114.1° |
| N07 | S10 | O12 | C13 | 116.6° | 114.1° |
| N07 | S10 | C13 | C14 | 88.7° | 89.7° |
| N07 | S10 | C13 | C18 | 89.8° | 90.0° |
| S10 | N07 | C06 | H061 | 47.6° | 9.0° |
| S10 | N07 | C06 | H062 | 71.4° | 111.5° |
| S10 | N07 | C08 | H082 | 71.8° | 111.5° |
| S10 | N07 | C08 | H081 | 47.4° | 8.8° |
| O11 | S10 | O12 | C13 | 121.1° | 122.9° |
| O11 | S10 | C13 | C14 | 149.8° | 23.9° |
| O11 | S10 | C13 | C18 | 31.7° | 156.4° |
| O12 | S10 | C13 | C14 | 32.4° | 156.7° |
| O12 | S10 | C13 | C18 | 149.1° | 23.6° |
| S10 | C13 | C14 | C18 | 178.5° | 179.7° |
| S10 | C13 | C14 | C15 | 179.4° | 180.0° |
| S10 | C13 | C18 | C17 | 179.5° | 179.9° |
| S10 | C13 | C14 | H141 | 0.6° | 0.1° |
| S10 | C13 | C18 | H181 | 0.5° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 1.0° | 0.3° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C13 | C18 | H181 | 178.9° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C14 | C13 | C18 | 0.9° | 0.3° |
| C14 | C15 | C16 | N21 | 179.6° | 179.9° |
| C15 | C16 | C17 | N21 | 179.3° | 179.7° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C15 | C16 | C17 | C19 | 179.5° | 180.0° |
| C15 | C16 | N21 | C20 | 174.9° | 179.8° |
| C15 | C16 | N21 | C22 | 5.8° | 0.3° |
| C16 | C15 | C14 | H141 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 179.8° | 179.6° |
| C16 | C17 | C19 | C20 | 5.3° | 0.0° |
| C17 | C16 | N21 | C20 | 5.9° | 0.5° |
| C17 | C16 | N21 | C22 | 173.5° | 180.0° |
| C16 | C17 | C18 | C13 | 0.5° | 0.0° |
| C17 | C16 | C15 | H151 | 179.6° | 179.8° |
| C16 | C17 | C18 | H181 | 179.5° | 180.0° |
| C16 | C17 | C19 | H192 | 124.8° | 118.9° |
| C16 | C17 | C19 | H191 | 114.2° | 118.7° |
| C18 | C17 | C19 | C20 | 175.0° | 179.7° |
| C17 | C18 | C13 | H181 | 180.0° | 179.9° |
| C18 | C17 | C16 | N21 | 179.6° | 180.0° |
| C18 | C17 | C19 | H192 | 55.5° | 61.4° |
| C18 | C17 | C19 | H191 | 65.6° | 61.0° |
| C17 | C19 | C20 | H192 | 119.5° | 119.0° |
| C17 | C19 | C20 | H191 | 119.5° | 118.5° |
| C17 | C19 | C20 | N21 | 8.7° | 0.3° |
| C19 | C17 | C18 | C13 | 179.8° | 179.6° |
| C19 | C17 | C16 | N21 | 0.2° | 0.3° |
| C17 | C19 | C20 | H201 | 110.9° | 118.9° |
| C17 | C19 | C20 | H202 | 128.3° | 119.1° |
| C19 | C17 | C18 | H181 | 0.2° | 0.4° |
| C17 | C19 | H192 | H191 | 121.5° | 122.3° |
| C19 | C20 | N21 | H201 | 119.5° | 118.8° |
| C19 | C20 | N21 | H202 | 119.6° | 119.1° |
| C19 | C20 | N21 | C22 | 170.3° | 180.0° |
| C19 | C20 | N21 | C16 | 9.1° | 0.5° |
| C19 | C20 | H201 | H202 | 121.3° | 122.0° |
| C20 | C19 | H192 | H191 | 121.5° | 122.5° |
| C20 | N21 | C22 | C16 | 179.3° | 179.4° |
| C20 | N21 | C22 | O23 | 179.7° | 179.4° |
| C20 | N21 | C22 | C24 | 0.1° | 0.6° |
| N21 | C20 | H201 | H202 | 121.3° | 122.4° |
| N21 | C20 | C19 | H192 | 128.2° | 118.7° |
| N21 | C20 | C19 | H191 | 110.8° | 118.8° |
| N21 | C22 | O23 | C24 | 179.6° | 180.0° |
| C22 | N21 | C20 | H201 | 70.2° | 61.3° |
| C22 | N21 | C20 | H202 | 50.7° | 60.9° |
| N21 | C22 | C24 | H241 | 179.6° | 90.0° |
| N21 | C22 | C24 | H242 | 59.6° | 150.0° |
| N21 | C22 | C24 | H243 | 60.4° | 30.0° |
| O23 | C22 | N21 | C16 | 1.0° | 0.0° |
| O23 | C22 | C24 | H241 | 0.0° | 90.0° |
| O23 | C22 | C24 | H242 | 120.0° | 30.0° |
| O23 | C22 | C24 | H243 | 120.0° | 150.1° |
| C24 | C22 | N21 | C16 | 179.4° | 180.0° |
| C22 | C24 | H241 | H242 | 120.0° | 120.0° |
| C22 | C24 | H241 | H243 | 120.0° | 120.0° |
| C22 | C24 | H242 | H243 | 120.0° | 120.0° |
| N04 | C03 | C25 | C26 | 179.5° | 180.0° |
| C03 | N04 | C05 | H051 | 90.7° | 52.8° |
| C03 | N04 | C05 | H052 | 28.9° | 67.2° |
| C03 | N04 | C09 | H091 | 91.9° | 67.3° |
| C03 | N04 | C09 | H092 | 27.6° | 52.8° |
| N04 | C03 | C25 | H251 | 0.5° | 0.0° |
| C03 | C25 | C26 | H251 | 180.0° | 180.0° |
| C03 | C25 | C26 | C27 | 0.2° | 0.2° |
| C03 | C25 | C26 | C28 | 179.2° | 180.0° |
| C25 | C03 | N04 | C09 | 167.3° | 55.2° |
| C25 | C26 | C27 | C28 | 179.4° | 179.7° |
| C25 | C26 | C28 | F29 | 87.1° | 90.0° |
| C25 | C26 | C28 | F30 | 31.8° | 150.0° |
| C25 | C26 | C28 | F31 | 153.5° | 30.0° |
| C25 | C26 | C27 | C01 | 0.1° | 0.0° |
| C25 | C26 | C27 | H271 | 179.9° | 179.9° |
| C27 | C26 | C28 | F29 | 93.5° | 90.3° |
| C27 | C26 | C28 | F30 | 147.5° | 29.7° |
| C27 | C26 | C28 | F31 | 25.9° | 149.7° |
| C26 | C27 | C01 | H271 | 180.0° | 179.9° |
| C26 | C27 | C01 | H011 | 179.6° | 180.0° |
| C27 | C26 | C25 | H251 | 179.8° | 179.8° |
| C26 | C28 | F29 | F30 | 120.9° | 120.0° |
| C26 | C28 | F29 | F31 | 118.1° | 120.0° |
| C26 | C28 | F30 | F31 | 120.2° | 120.0° |
| C28 | C26 | C27 | C01 | 179.5° | 179.7° |
| C28 | C26 | C25 | H251 | 0.8° | 0.0° |
| C28 | C26 | C27 | H271 | 0.5° | 0.2° |
| F29 | C28 | F30 | F31 | 120.7° | 120.0° |
| C09 | N04 | C05 | H051 | 64.5° | 176.9° |
| C09 | N04 | C05 | H052 | 175.8° | 56.9° |
| N04 | C09 | C08 | H082 | 66.6° | 65.9° |
| N04 | C09 | C08 | H081 | 174.3° | 173.7° |
| N04 | C09 | H091 | H092 | 119.4° | 120.1° |
| C18 | C13 | C14 | H141 | 179.1° | 179.8° |
| N21 | C16 | C15 | H151 | 0.4° | 0.1° |
| C16 | N21 | C20 | H201 | 110.5° | 119.2° |
| C16 | N21 | C20 | H202 | 128.6° | 118.6° |
| H151 | C15 | C14 | H141 | 0.1° | 0.0° |
| H201 | C20 | C19 | H192 | 8.6° | 0.1° |
| H201 | C20 | C19 | H191 | 129.7° | 122.6° |
| H202 | C20 | C19 | H192 | 112.3° | 121.9° |
| H202 | C20 | C19 | H191 | 8.8° | 0.5° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H011 | C01 | C27 | H271 | 0.4° | 0.0° |
| H051 | C05 | C06 | H061 | 52.5° | 66.5° |
| H051 | C05 | C06 | H062 | 171.4° | 54.0° |
| H052 | C05 | C06 | H061 | 67.2° | 53.6° |
| H052 | C05 | C06 | H062 | 51.8° | 174.0° |
| H082 | C08 | C09 | H091 | 173.2° | 174.1° |
| H082 | C08 | C09 | H092 | 53.6° | 54.1° |
| H081 | C08 | C09 | H091 | 54.0° | 53.7° |
| H081 | C08 | C09 | H092 | 65.6° | 66.4° |






