A1AVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | N03 | doub | 1.32Å | 1.31Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| F08 | C07 | sing | 1.40Å | 1.36Å | |
| F09 | C07 | sing | 1.40Å | 1.36Å | |
| F10 | C07 | sing | 1.40Å | 1.36Å | |
| N03 | C02 | sing | 1.32Å | 1.31Å | Aromatic |
| N11 | C02 | sing | 1.39Å | 1.44Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| N14 | C13 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| S17 | N14 | sing | 1.66Å | 1.69Å | |
| O18 | S17 | doub | 1.42Å | 1.46Å | |
| O19 | S17 | doub | 1.42Å | 1.46Å | |
| C20 | S17 | sing | 1.76Å | 1.80Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C24 | sing | 1.51Å | 1.52Å | |
| C27 | C26 | sing | 1.54Å | 1.50Å | |
| N28 | C27 | sing | 1.47Å | 1.45Å | |
| C29 | N28 | sing | 1.35Å | 1.44Å | |
| O30 | C29 | doub | 1.21Å | 1.19Å | |
| C31 | C29 | sing | 1.51Å | 1.53Å | |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C16 | sing | 1.47Å | 1.45Å | |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N28 | sing | 1.40Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 123.0° | 120.6° |
| C01 | C02 | N11 | 120.9° | 119.7° |
| C02 | C01 | C06 | 118.4° | 119.1° |
| C02 | C01 | H011 | 120.8° | 120.5° |
| N03 | C04 | C05 | 121.8° | 120.8° |
| N03 | C04 | C07 | 117.1° | 119.6° |
| C04 | N03 | C02 | 119.8° | 121.7° |
| C06 | C05 | C04 | 119.6° | 119.4° |
| C05 | C06 | C01 | 117.4° | 118.5° |
| C06 | C05 | H051 | 120.2° | 120.4° |
| C05 | C06 | H061 | 121.3° | 120.7° |
| C05 | C04 | C07 | 121.1° | 119.6° |
| C04 | C05 | H051 | 120.2° | 120.3° |
| C04 | C07 | F08 | 110.2° | 109.5° |
| C04 | C07 | F09 | 109.2° | 109.5° |
| C04 | C07 | F10 | 107.8° | 109.4° |
| F08 | C07 | F09 | 110.0° | 109.5° |
| F08 | C07 | F10 | 108.3° | 109.5° |
| F09 | C07 | F10 | 111.3° | 109.4° |
| N03 | C02 | N11 | 116.1° | 119.7° |
| C02 | N11 | C12 | 121.2° | 111.0° |
| C02 | N11 | C16 | 123.0° | 111.0° |
| N11 | C12 | C13 | 109.8° | 109.4° |
| C12 | N11 | C16 | 111.9° | 111.3° |
| N11 | C12 | H121 | 109.4° | 109.5° |
| N11 | C12 | H122 | 109.4° | 109.4° |
| C12 | C13 | N14 | 111.4° | 108.5° |
| C12 | C13 | H131 | 109.0° | 109.6° |
| C12 | C13 | H132 | 109.0° | 109.7° |
| C13 | C12 | H121 | 109.4° | 109.5° |
| C13 | C12 | H122 | 109.4° | 109.5° |
| C13 | N14 | C15 | 111.8° | 118.2° |
| C13 | N14 | S17 | 117.4° | 120.9° |
| N14 | C13 | H131 | 109.0° | 109.6° |
| N14 | C13 | H132 | 109.0° | 109.8° |
| C16 | C15 | N14 | 111.6° | 108.5° |
| C15 | C16 | N11 | 108.6° | 109.3° |
| C16 | C15 | H152 | 109.0° | 109.6° |
| C16 | C15 | H151 | 108.9° | 109.8° |
| C15 | C16 | H161 | 109.7° | 109.5° |
| C15 | C16 | H162 | 109.7° | 109.5° |
| C15 | N14 | S17 | 115.5° | 120.9° |
| N14 | C15 | H152 | 108.9° | 109.6° |
| N14 | C15 | H151 | 109.0° | 109.6° |
| N14 | S17 | O18 | 112.8° | 106.4° |
| N14 | S17 | O19 | 108.3° | 106.4° |
| N14 | S17 | C20 | 106.6° | 107.2° |
| O18 | S17 | O19 | 106.4° | 123.2° |
| O18 | S17 | C20 | 111.2° | 106.4° |
| O19 | S17 | C20 | 111.6° | 106.4° |
| S17 | C20 | C21 | 118.8° | 120.1° |
| S17 | C20 | C25 | 119.2° | 120.0° |
| C20 | C21 | C22 | 118.8° | 120.2° |
| C21 | C20 | C25 | 122.1° | 119.9° |
| C20 | C21 | H211 | 120.6° | 119.9° |
| C21 | C22 | C23 | 119.7° | 120.3° |
| C22 | C21 | H211 | 120.6° | 119.9° |
| C21 | C22 | H221 | 120.1° | 119.9° |
| C22 | C23 | C24 | 120.9° | 119.1° |
| C22 | C23 | N28 | 130.2° | 129.3° |
| C23 | C22 | H221 | 120.1° | 119.8° |
| C23 | C24 | C25 | 119.5° | 120.5° |
| C23 | C24 | C26 | 109.1° | 108.6° |
| C24 | C23 | N28 | 108.8° | 111.6° |
| C25 | C24 | C26 | 131.4° | 131.0° |
| C24 | C25 | C20 | 119.0° | 120.1° |
| C24 | C25 | H251 | 120.5° | 119.9° |
| C24 | C26 | C27 | 106.0° | 104.6° |
| C24 | C26 | H262 | 110.3° | 110.4° |
| C24 | C26 | H261 | 110.3° | 110.4° |
| C26 | C27 | N28 | 106.7° | 105.2° |
| C27 | C26 | H262 | 110.3° | 110.7° |
| C27 | C26 | H261 | 110.3° | 110.2° |
| C26 | C27 | H272 | 110.2° | 110.3° |
| C26 | C27 | H271 | 110.2° | 110.3° |
| C27 | N28 | C29 | 125.1° | 125.0° |
| C27 | N28 | C23 | 109.3° | 110.0° |
| N28 | C27 | H272 | 110.2° | 110.0° |
| N28 | C27 | H271 | 110.1° | 110.7° |
| N28 | C29 | O30 | 120.1° | 120.0° |
| N28 | C29 | C31 | 118.7° | 120.0° |
| C29 | N28 | C23 | 125.5° | 125.0° |
| O30 | C29 | C31 | 121.2° | 120.0° |
| C29 | C31 | H312 | 109.5° | 109.5° |
| C29 | C31 | H311 | 109.5° | 109.4° |
| C29 | C31 | H313 | 109.5° | 109.4° |
| C06 | C01 | H011 | 120.8° | 120.4° |
| C01 | C06 | H061 | 121.3° | 120.7° |
| N11 | C16 | H161 | 109.7° | 109.5° |
| N11 | C16 | H162 | 109.7° | 109.6° |
| C20 | C25 | H251 | 120.5° | 119.9° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H152 | C15 | H151 | 109.5° | 109.6° |
| H262 | C26 | H261 | 109.5° | 110.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 110.2° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C04 | 0.2° | 0.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.3° |
| C01 | C02 | N03 | N11 | 179.4° | 179.9° |
| C01 | C02 | N11 | C12 | 164.9° | 179.9° |
| C02 | C01 | C06 | H011 | 180.0° | 179.6° |
| C01 | C02 | N11 | C16 | 8.8° | 55.7° |
| C02 | C01 | C06 | H061 | 180.0° | 179.7° |
| N03 | C04 | C05 | C06 | 0.1° | 0.5° |
| N03 | C04 | C05 | C07 | 179.5° | 179.7° |
| N03 | C04 | C07 | F08 | 44.2° | 5.0° |
| N03 | C04 | C07 | F09 | 165.2° | 125.0° |
| N03 | C04 | C07 | F10 | 73.7° | 115.0° |
| C04 | N03 | C02 | N11 | 179.6° | 180.0° |
| N03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.5° |
| C06 | C05 | C04 | C07 | 179.7° | 179.7° |
| C05 | C06 | C01 | H061 | 180.0° | 180.0° |
| C05 | C06 | C01 | H011 | 180.0° | 180.0° |
| C05 | C04 | C07 | F08 | 136.2° | 175.3° |
| C05 | C04 | C07 | F09 | 15.3° | 55.2° |
| C05 | C04 | C07 | F10 | 105.8° | 64.7° |
| C05 | C04 | N03 | C02 | 0.1° | 0.3° |
| C04 | C05 | C06 | C01 | 0.2° | 0.6° |
| C04 | C05 | C06 | H061 | 179.8° | 179.5° |
| C04 | C07 | F08 | F09 | 120.4° | 120.0° |
| C04 | C07 | F08 | F10 | 117.7° | 120.0° |
| C04 | C07 | F09 | F10 | 119.0° | 119.9° |
| C07 | C04 | N03 | C02 | 179.5° | 180.0° |
| C07 | C04 | C05 | H051 | 0.3° | 0.3° |
| F08 | C07 | F09 | F10 | 120.0° | 120.0° |
| N03 | C02 | N11 | C12 | 14.5° | 0.0° |
| N03 | C02 | C01 | C06 | 0.2° | 0.1° |
| N03 | C02 | N11 | C16 | 170.7° | 124.4° |
| N03 | C02 | C01 | H011 | 179.8° | 179.7° |
| C02 | N11 | C12 | C16 | 158.6° | 124.2° |
| C02 | N11 | C12 | C13 | 142.4° | 172.8° |
| C02 | N11 | C16 | C15 | 142.1° | 172.8° |
| N11 | C02 | C01 | C06 | 179.6° | 180.0° |
| N11 | C02 | C01 | H011 | 0.4° | 0.4° |
| C02 | N11 | C12 | H121 | 97.6° | 52.7° |
| C02 | N11 | C12 | H122 | 22.3° | 67.3° |
| C02 | N11 | C16 | H161 | 98.0° | 67.4° |
| C02 | N11 | C16 | H162 | 22.3° | 52.8° |
| N11 | C12 | C13 | H121 | 120.0° | 120.0° |
| N11 | C12 | C13 | H122 | 120.0° | 119.9° |
| N11 | C12 | C13 | N14 | 54.5° | 53.8° |
| C12 | N11 | C16 | C15 | 59.8° | 63.1° |
| N11 | C12 | C13 | H131 | 174.9° | 173.5° |
| N11 | C12 | C13 | H132 | 65.8° | 66.1° |
| N11 | C12 | H121 | H122 | 119.8° | 120.0° |
| C12 | N11 | C16 | H161 | 60.1° | 56.8° |
| C12 | N11 | C16 | H162 | 179.6° | 177.0° |
| C12 | C13 | N14 | H131 | 120.3° | 119.7° |
| C12 | C13 | N14 | H132 | 120.3° | 119.9° |
| C12 | C13 | N14 | C15 | 53.2° | 51.2° |
| C12 | C13 | N14 | S17 | 169.9° | 128.8° |
| C13 | C12 | N11 | C16 | 59.0° | 63.1° |
| C12 | C13 | H131 | H132 | 119.1° | 120.4° |
| C13 | C12 | H121 | H122 | 119.9° | 120.1° |
| C13 | N14 | C15 | C16 | 54.8° | 51.2° |
| C13 | N14 | C15 | S17 | 137.7° | 179.9° |
| C13 | N14 | S17 | O18 | 60.8° | 156.5° |
| C13 | N14 | S17 | O19 | 178.3° | 23.5° |
| C13 | N14 | S17 | C20 | 61.5° | 90.0° |
| N14 | C13 | H131 | H132 | 119.1° | 120.6° |
| C13 | N14 | C15 | H152 | 65.6° | 68.5° |
| C13 | N14 | C15 | H151 | 175.1° | 171.1° |
| N14 | C13 | C12 | H121 | 65.5° | 173.8° |
| N14 | C13 | C12 | H122 | 174.6° | 66.1° |
| C16 | C15 | N14 | H152 | 120.3° | 119.8° |
| C16 | C15 | N14 | H151 | 120.3° | 119.9° |
| C16 | C15 | N14 | S17 | 167.5° | 128.8° |
| C15 | C16 | N11 | H161 | 119.9° | 119.9° |
| C15 | C16 | N11 | H162 | 119.8° | 120.0° |
| C16 | C15 | H152 | H151 | 119.0° | 120.6° |
| C15 | C16 | H161 | H162 | 120.4° | 120.1° |
| C15 | N14 | S17 | O18 | 163.9° | 23.5° |
| C15 | N14 | S17 | O19 | 46.4° | 156.4° |
| C15 | N14 | S17 | C20 | 73.8° | 90.0° |
| N14 | C15 | C16 | N11 | 57.0° | 53.8° |
| C15 | N14 | C13 | H131 | 173.5° | 170.9° |
| C15 | N14 | C13 | H132 | 67.1° | 68.6° |
| N14 | C15 | H152 | H151 | 119.1° | 120.3° |
| N14 | C15 | C16 | H161 | 62.9° | 66.1° |
| N14 | C15 | C16 | H162 | 176.8° | 173.9° |
| N14 | S17 | O18 | O19 | 118.5° | 123.0° |
| N14 | S17 | O18 | C20 | 119.7° | 114.1° |
| N14 | S17 | O19 | C20 | 117.1° | 114.1° |
| N14 | S17 | C20 | C21 | 91.4° | 89.7° |
| N14 | S17 | C20 | C25 | 87.6° | 90.0° |
| S17 | N14 | C13 | H131 | 49.6° | 9.1° |
| S17 | N14 | C13 | H132 | 69.8° | 111.3° |
| S17 | N14 | C15 | H152 | 72.2° | 111.4° |
| S17 | N14 | C15 | H151 | 47.2° | 8.9° |
| O18 | S17 | O19 | C20 | 121.5° | 123.0° |
| O18 | S17 | C20 | C21 | 145.3° | 23.8° |
| O18 | S17 | C20 | C25 | 35.7° | 156.5° |
| O19 | S17 | C20 | C21 | 26.6° | 156.8° |
| O19 | S17 | C20 | C25 | 154.3° | 23.5° |
| S17 | C20 | C21 | C25 | 179.0° | 179.7° |
| S17 | C20 | C21 | C22 | 179.5° | 180.0° |
| S17 | C20 | C25 | C24 | 179.8° | 179.7° |
| S17 | C20 | C21 | H211 | 0.5° | 0.0° |
| S17 | C20 | C25 | H251 | 0.2° | 0.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C25 | C24 | 0.8° | 0.6° |
| C20 | C21 | C22 | H221 | 179.9° | 179.9° |
| C21 | C20 | C25 | H251 | 179.2° | 179.7° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | C25 | 0.5° | 0.3° |
| C21 | C22 | C23 | N28 | 179.8° | 179.6° |
| C22 | C23 | C24 | N28 | 179.8° | 179.7° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C22 | C23 | C24 | C26 | 179.7° | 180.0° |
| C22 | C23 | N28 | C27 | 178.0° | 179.7° |
| C22 | C23 | N28 | C29 | 1.8° | 0.3° |
| C23 | C22 | C21 | H211 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 179.6° | 179.7° |
| C23 | C24 | C26 | C27 | 1.5° | 0.4° |
| C24 | C23 | N28 | C27 | 1.8° | 0.0° |
| C24 | C23 | N28 | C29 | 178.4° | 180.0° |
| C23 | C24 | C25 | C20 | 0.6° | 0.6° |
| C24 | C23 | C22 | H221 | 179.6° | 179.9° |
| C23 | C24 | C26 | H262 | 117.9° | 118.7° |
| C23 | C24 | C26 | H261 | 121.0° | 118.9° |
| C23 | C24 | C25 | H251 | 179.4° | 179.7° |
| C25 | C24 | C26 | C27 | 178.1° | 179.9° |
| C24 | C25 | C20 | H251 | 180.0° | 179.7° |
| C25 | C24 | C23 | N28 | 179.8° | 180.0° |
| C25 | C24 | C26 | H262 | 62.4° | 61.0° |
| C25 | C24 | C26 | H261 | 58.7° | 61.4° |
| C24 | C26 | C27 | H262 | 119.4° | 118.9° |
| C24 | C26 | C27 | H261 | 119.5° | 118.6° |
| C24 | C26 | C27 | N28 | 2.6° | 0.4° |
| C26 | C24 | C25 | C20 | 179.8° | 179.7° |
| C26 | C24 | C23 | N28 | 0.1° | 0.3° |
| C24 | C26 | H262 | H261 | 121.6° | 122.4° |
| C26 | C24 | C25 | H251 | 0.2° | 0.1° |
| C24 | C26 | C27 | H272 | 122.2° | 118.9° |
| C24 | C26 | C27 | H271 | 117.0° | 119.0° |
| C26 | C27 | N28 | H272 | 119.6° | 118.8° |
| C26 | C27 | N28 | H271 | 119.6° | 119.2° |
| C26 | C27 | N28 | C29 | 177.5° | 179.8° |
| C26 | C27 | N28 | C23 | 2.7° | 0.2° |
| C27 | C26 | H262 | H261 | 121.6° | 122.3° |
| C26 | C27 | H272 | H271 | 121.3° | 122.1° |
| C27 | N28 | C29 | C23 | 179.7° | 180.0° |
| C27 | N28 | C29 | O30 | 179.8° | 179.9° |
| C27 | N28 | C29 | C31 | 0.5° | 0.0° |
| N28 | C27 | C26 | H262 | 116.9° | 118.5° |
| N28 | C27 | C26 | H261 | 122.1° | 119.0° |
| N28 | C27 | H272 | H271 | 121.3° | 122.3° |
| N28 | C29 | O30 | C31 | 179.3° | 179.9° |
| C29 | N28 | C27 | H272 | 57.9° | 61.0° |
| C29 | N28 | C27 | H271 | 62.9° | 61.1° |
| N28 | C29 | C31 | H312 | 179.3° | 0.0° |
| N28 | C29 | C31 | H311 | 59.3° | 120.0° |
| N28 | C29 | C31 | H313 | 60.7° | 120.1° |
| O30 | C29 | N28 | C23 | 0.5° | 0.1° |
| O30 | C29 | C31 | H312 | 0.0° | 179.9° |
| O30 | C29 | C31 | H311 | 120.0° | 59.9° |
| O30 | C29 | C31 | H313 | 120.0° | 60.0° |
| C31 | C29 | N28 | C23 | 179.8° | 180.0° |
| C29 | C31 | H312 | H311 | 120.0° | 120.0° |
| C29 | C31 | H312 | H313 | 120.0° | 120.0° |
| C29 | C31 | H311 | H313 | 120.0° | 119.9° |
| C01 | C06 | C05 | H051 | 179.8° | 180.0° |
| N11 | C16 | C15 | H152 | 63.3° | 65.9° |
| N11 | C16 | C15 | H151 | 177.3° | 173.6° |
| C16 | N11 | C12 | H121 | 61.0° | 176.9° |
| C16 | N11 | C12 | H122 | 179.1° | 56.9° |
| N11 | C16 | H161 | H162 | 120.4° | 120.2° |
| C25 | C20 | C21 | H211 | 179.5° | 179.7° |
| N28 | C23 | C22 | H221 | 0.2° | 0.3° |
| C23 | N28 | C27 | H272 | 122.3° | 119.0° |
| C23 | N28 | C27 | H271 | 116.8° | 118.9° |
| H131 | C13 | C12 | H121 | 54.8° | 66.5° |
| H131 | C13 | C12 | H122 | 65.1° | 53.6° |
| H132 | C13 | C12 | H121 | 174.2° | 53.9° |
| H132 | C13 | C12 | H122 | 54.3° | 174.0° |
| H152 | C15 | C16 | H161 | 176.8° | 174.2° |
| H152 | C15 | C16 | H162 | 56.5° | 54.1° |
| H151 | C15 | C16 | H161 | 57.4° | 53.7° |
| H151 | C15 | C16 | H162 | 62.8° | 66.4° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
| H262 | C26 | C27 | H272 | 2.7° | 0.0° |
| H262 | C26 | C27 | H271 | 123.6° | 122.1° |
| H261 | C26 | C27 | H272 | 118.4° | 122.4° |
| H261 | C26 | C27 | H271 | 2.5° | 0.4° |
| H011 | C01 | C06 | H061 | 0.0° | 0.1° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H312 | C31 | H311 | H313 | 120.0° | 120.1° |
