A1AV0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | CL01 | sing | 1.74Å | 1.78Å | |
| N03 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.31Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.53Å | |
| F09 | C08 | sing | 1.40Å | 1.34Å | |
| F10 | C08 | sing | 1.40Å | 1.35Å | |
| F11 | C08 | sing | 1.40Å | 1.35Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| N12 | C04 | sing | 1.39Å | 1.43Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| N15 | C14 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.45Å | |
| S18 | N15 | sing | 1.66Å | 1.69Å | |
| O19 | S18 | doub | 1.42Å | 1.46Å | |
| O20 | S18 | doub | 1.42Å | 1.46Å | |
| C21 | S18 | sing | 1.76Å | 1.81Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| N27 | C24 | sing | 1.40Å | 1.49Å | |
| O29 | C28 | doub | 1.21Å | 1.19Å | |
| C30 | C28 | sing | 1.51Å | 1.53Å | |
| C28 | N27 | sing | 1.35Å | 1.45Å | |
| C31 | N27 | sing | 1.46Å | 1.46Å | |
| C32 | C31 | sing | 1.54Å | 1.50Å | |
| C02 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C17 | sing | 1.47Å | 1.45Å | |
| C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C32 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N03 | 117.6° | 119.6° |
| CL01 | C02 | C07 | 120.6° | 119.6° |
| C02 | N03 | C04 | 121.5° | 121.6° |
| N03 | C02 | C07 | 121.8° | 120.8° |
| N03 | C04 | C05 | 121.2° | 120.6° |
| N03 | C04 | N12 | 117.6° | 119.7° |
| C05 | C06 | C07 | 118.9° | 118.5° |
| C05 | C06 | C08 | 120.0° | 120.7° |
| C06 | C05 | C04 | 118.7° | 119.1° |
| C06 | C05 | H051 | 120.6° | 120.4° |
| C07 | C06 | C08 | 121.0° | 120.7° |
| C06 | C07 | C02 | 117.9° | 119.3° |
| C06 | C07 | H071 | 121.0° | 120.3° |
| C06 | C08 | F09 | 110.1° | 109.5° |
| C06 | C08 | F10 | 109.2° | 109.5° |
| C06 | C08 | F11 | 110.0° | 109.5° |
| F09 | C08 | F10 | 109.2° | 109.5° |
| F09 | C08 | F11 | 109.6° | 109.5° |
| F10 | C08 | F11 | 108.7° | 109.5° |
| C05 | C04 | N12 | 121.2° | 119.7° |
| C04 | C05 | H051 | 120.6° | 120.5° |
| C04 | N12 | C13 | 123.7° | 111.0° |
| C04 | N12 | C17 | 120.4° | 111.0° |
| N12 | C13 | C14 | 107.9° | 109.3° |
| C13 | N12 | C17 | 111.6° | 111.3° |
| N12 | C13 | H131 | 109.9° | 109.5° |
| N12 | C13 | H132 | 109.9° | 109.5° |
| C13 | C14 | N15 | 111.8° | 108.5° |
| C14 | C13 | H131 | 109.9° | 109.5° |
| C14 | C13 | H132 | 109.9° | 109.5° |
| C13 | C14 | H141 | 108.9° | 109.6° |
| C13 | C14 | H142 | 108.9° | 109.7° |
| C14 | N15 | C16 | 112.1° | 118.3° |
| C14 | N15 | S18 | 118.2° | 120.9° |
| N15 | C14 | H141 | 108.9° | 109.6° |
| N15 | C14 | H142 | 108.9° | 109.8° |
| C17 | C16 | N15 | 111.7° | 108.5° |
| C16 | C17 | N12 | 109.6° | 109.3° |
| C16 | C17 | H171 | 109.4° | 109.4° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| C17 | C16 | H162 | 108.9° | 109.6° |
| C17 | C16 | H161 | 108.9° | 109.6° |
| C16 | N15 | S18 | 116.1° | 120.8° |
| N15 | C16 | H162 | 108.9° | 109.6° |
| N15 | C16 | H161 | 108.9° | 109.6° |
| N15 | S18 | O19 | 109.7° | 106.4° |
| N15 | S18 | O20 | 112.3° | 106.4° |
| N15 | S18 | C21 | 105.8° | 107.2° |
| O19 | S18 | O20 | 104.8° | 123.1° |
| O19 | S18 | C21 | 111.9° | 106.4° |
| O20 | S18 | C21 | 112.4° | 106.4° |
| S18 | C21 | C22 | 119.5° | 120.1° |
| S18 | C21 | C26 | 119.5° | 120.1° |
| C21 | C22 | C23 | 119.4° | 120.2° |
| C22 | C21 | C26 | 121.0° | 119.8° |
| C21 | C22 | H221 | 120.3° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.4° |
| C22 | C23 | C32 | 130.7° | 131.0° |
| C23 | C22 | H221 | 120.3° | 119.9° |
| C23 | C24 | C25 | 120.1° | 119.0° |
| C23 | C24 | N27 | 108.9° | 111.6° |
| C24 | C23 | C32 | 109.3° | 108.6° |
| C26 | C25 | C24 | 120.1° | 120.3° |
| C25 | C26 | C21 | 119.4° | 120.2° |
| C25 | C26 | H261 | 120.3° | 119.9° |
| C26 | C25 | H251 | 120.0° | 119.8° |
| C25 | C24 | N27 | 131.0° | 129.4° |
| C24 | C25 | H251 | 120.0° | 119.9° |
| C24 | N27 | C28 | 125.8° | 125.0° |
| C24 | N27 | C31 | 109.0° | 110.1° |
| O29 | C28 | C30 | 120.6° | 120.0° |
| O29 | C28 | N27 | 120.2° | 120.0° |
| C30 | C28 | N27 | 119.3° | 120.0° |
| C28 | C30 | H303 | 109.5° | 109.5° |
| C28 | C30 | H302 | 109.5° | 109.5° |
| C28 | C30 | H301 | 109.4° | 109.5° |
| C28 | N27 | C31 | 125.3° | 125.0° |
| N27 | C31 | C32 | 106.6° | 105.2° |
| N27 | C31 | H311 | 110.2° | 110.3° |
| N27 | C31 | H312 | 110.2° | 110.4° |
| C31 | C32 | C23 | 106.1° | 104.6° |
| C32 | C31 | H311 | 110.2° | 110.6° |
| C32 | C31 | H312 | 110.2° | 110.0° |
| C31 | C32 | H321 | 110.3° | 110.4° |
| C31 | C32 | H322 | 110.3° | 110.4° |
| C02 | C07 | H071 | 121.1° | 120.3° |
| N12 | C17 | H171 | 109.4° | 109.5° |
| N12 | C17 | H172 | 109.5° | 109.5° |
| C21 | C26 | H261 | 120.3° | 119.9° |
| C23 | C32 | H321 | 110.3° | 110.4° |
| C23 | C32 | H322 | 110.3° | 110.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.6° |
| H162 | C16 | H161 | 109.5° | 109.8° |
| H303 | C30 | H302 | 109.4° | 109.5° |
| H303 | C30 | H301 | 109.5° | 109.4° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 110.3° |
| H321 | C32 | H322 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N03 | C07 | 179.6° | 179.7° |
| CL01 | C02 | N03 | C04 | 179.9° | 180.0° |
| CL01 | C02 | C07 | C06 | 179.8° | 180.0° |
| CL01 | C02 | C07 | H071 | 0.2° | 0.0° |
| N03 | C02 | C07 | C06 | 0.6° | 0.3° |
| C02 | N03 | C04 | C05 | 0.4° | 0.0° |
| C02 | N03 | C04 | N12 | 179.7° | 180.0° |
| N03 | C02 | C07 | H071 | 179.4° | 179.7° |
| N03 | C04 | C05 | C06 | 0.9° | 0.3° |
| N03 | C04 | C05 | N12 | 179.2° | 180.0° |
| N03 | C04 | N12 | C13 | 165.3° | 124.3° |
| C04 | N03 | C02 | C07 | 0.3° | 0.3° |
| N03 | C04 | N12 | C17 | 10.5° | 0.1° |
| N03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C05 | C06 | C07 | C08 | 179.6° | 179.8° |
| C05 | C06 | C08 | F09 | 104.5° | 90.0° |
| C05 | C06 | C08 | F10 | 135.6° | 150.0° |
| C05 | C06 | C08 | F11 | 16.4° | 30.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.7° |
| C06 | C05 | C04 | N12 | 179.9° | 179.7° |
| C05 | C06 | C07 | C02 | 0.1° | 0.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C07 | C06 | C08 | F09 | 75.9° | 89.8° |
| C07 | C06 | C08 | F10 | 44.0° | 30.2° |
| C07 | C06 | C08 | F11 | 163.3° | 150.2° |
| C07 | C06 | C05 | C04 | 0.6° | 0.2° |
| C06 | C07 | C02 | H071 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.4° | 179.9° |
| C06 | C08 | F09 | F10 | 119.9° | 120.0° |
| C06 | C08 | F09 | F11 | 121.1° | 120.0° |
| C06 | C08 | F10 | F11 | 120.0° | 120.0° |
| C08 | C06 | C05 | C04 | 179.1° | 180.0° |
| C08 | C06 | C07 | C02 | 179.8° | 179.8° |
| C08 | C06 | C05 | H051 | 0.9° | 0.3° |
| C08 | C06 | C07 | H071 | 0.2° | 0.2° |
| F09 | C08 | F10 | F11 | 119.5° | 120.0° |
| C05 | C04 | N12 | C13 | 15.5° | 55.7° |
| C05 | C04 | N12 | C17 | 170.3° | 180.0° |
| C04 | N12 | C13 | C17 | 156.8° | 124.1° |
| C04 | N12 | C13 | C14 | 142.0° | 172.7° |
| C04 | N12 | C17 | C16 | 142.0° | 172.8° |
| C04 | N12 | C13 | H131 | 98.3° | 67.3° |
| C04 | N12 | C13 | H132 | 22.2° | 52.8° |
| C04 | N12 | C17 | H171 | 97.9° | 52.8° |
| C04 | N12 | C17 | H172 | 22.0° | 67.3° |
| N12 | C04 | C05 | H051 | 0.1° | 0.0° |
| N12 | C13 | C14 | H131 | 119.7° | 120.0° |
| N12 | C13 | C14 | H132 | 119.7° | 119.9° |
| N12 | C13 | C14 | N15 | 57.2° | 53.9° |
| C13 | N12 | C17 | C16 | 60.4° | 63.2° |
| N12 | C13 | H131 | H132 | 120.7° | 120.1° |
| C13 | N12 | C17 | H171 | 59.7° | 176.9° |
| C13 | N12 | C17 | H172 | 179.6° | 56.8° |
| N12 | C13 | C14 | H141 | 177.6° | 173.6° |
| N12 | C13 | C14 | H142 | 63.1° | 66.1° |
| C13 | C14 | N15 | H141 | 120.4° | 119.7° |
| C13 | C14 | N15 | H142 | 120.3° | 119.9° |
| C13 | C14 | N15 | C16 | 53.6° | 51.2° |
| C13 | C14 | N15 | S18 | 167.2° | 128.8° |
| C14 | C13 | N12 | C17 | 61.2° | 63.2° |
| C14 | C13 | H131 | H132 | 120.8° | 120.1° |
| C13 | C14 | H141 | H142 | 118.9° | 120.4° |
| C14 | N15 | C16 | C17 | 51.7° | 51.2° |
| C14 | N15 | C16 | S18 | 140.1° | 180.0° |
| C14 | N15 | S18 | O19 | 170.1° | 156.4° |
| C14 | N15 | S18 | O20 | 53.9° | 23.6° |
| C14 | N15 | S18 | C21 | 69.1° | 90.0° |
| N15 | C14 | C13 | H131 | 62.5° | 66.1° |
| N15 | C14 | C13 | H132 | 177.0° | 173.8° |
| N15 | C14 | H141 | H142 | 119.0° | 120.5° |
| C14 | N15 | C16 | H162 | 68.6° | 68.5° |
| C14 | N15 | C16 | H161 | 172.1° | 170.9° |
| C17 | C16 | N15 | H162 | 120.4° | 119.7° |
| C17 | C16 | N15 | H161 | 120.4° | 119.7° |
| C17 | C16 | N15 | S18 | 168.2° | 128.8° |
| C16 | C17 | N12 | H171 | 120.1° | 119.9° |
| C16 | C17 | N12 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 119.9° | 120.0° |
| C17 | C16 | H162 | H161 | 119.0° | 120.5° |
| C16 | N15 | S18 | O19 | 52.4° | 23.6° |
| C16 | N15 | S18 | O20 | 168.5° | 156.4° |
| C16 | N15 | S18 | C21 | 68.5° | 90.0° |
| N15 | C16 | C17 | N12 | 54.3° | 53.8° |
| N15 | C16 | C17 | H171 | 65.8° | 173.8° |
| N15 | C16 | C17 | H172 | 174.3° | 66.2° |
| C16 | N15 | C14 | H141 | 174.0° | 170.9° |
| C16 | N15 | C14 | H142 | 66.7° | 68.7° |
| N15 | C16 | H162 | H161 | 118.9° | 120.5° |
| N15 | S18 | O19 | O20 | 120.8° | 122.9° |
| N15 | S18 | O19 | C21 | 117.2° | 114.1° |
| N15 | S18 | O20 | C21 | 119.2° | 114.1° |
| N15 | S18 | C21 | C22 | 84.1° | 89.7° |
| N15 | S18 | C21 | C26 | 94.9° | 90.0° |
| S18 | N15 | C14 | H141 | 46.8° | 9.1° |
| S18 | N15 | C14 | H142 | 72.5° | 111.3° |
| S18 | N15 | C16 | H162 | 71.4° | 111.5° |
| S18 | N15 | C16 | H161 | 47.8° | 9.1° |
| O19 | S18 | O20 | C21 | 121.7° | 123.0° |
| O19 | S18 | C21 | C22 | 156.4° | 23.8° |
| O19 | S18 | C21 | C26 | 24.6° | 156.5° |
| O20 | S18 | C21 | C22 | 38.8° | 156.7° |
| O20 | S18 | C21 | C26 | 142.3° | 23.6° |
| S18 | C21 | C22 | C26 | 179.0° | 179.7° |
| S18 | C21 | C22 | C23 | 179.6° | 180.0° |
| S18 | C21 | C26 | C25 | 179.6° | 179.9° |
| S18 | C21 | C22 | H221 | 0.4° | 0.0° |
| S18 | C21 | C26 | H261 | 0.4° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C26 | C25 | 0.7° | 0.2° |
| C21 | C22 | C23 | C32 | 179.7° | 179.6° |
| C22 | C21 | C26 | H261 | 179.4° | 179.8° |
| C22 | C23 | C24 | C32 | 179.9° | 179.7° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C22 | C23 | C24 | N27 | 180.0° | 179.9° |
| C22 | C23 | C32 | C31 | 177.4° | 179.7° |
| C23 | C22 | C21 | C26 | 0.6° | 0.3° |
| C22 | C23 | C32 | H321 | 63.1° | 60.9° |
| C22 | C23 | C32 | H322 | 57.9° | 61.6° |
| C23 | C24 | C25 | C26 | 0.2° | 0.3° |
| C23 | C24 | C25 | N27 | 179.8° | 179.8° |
| C23 | C24 | N27 | C28 | 177.3° | 179.6° |
| C23 | C24 | N27 | C31 | 2.7° | 0.4° |
| C24 | C23 | C32 | C31 | 2.7° | 0.0° |
| C24 | C23 | C22 | H221 | 179.6° | 180.0° |
| C23 | C24 | C25 | H251 | 179.9° | 179.8° |
| C24 | C23 | C32 | H321 | 116.8° | 118.8° |
| C24 | C23 | C32 | H322 | 122.2° | 118.7° |
| C26 | C25 | C24 | H251 | 180.0° | 179.9° |
| C26 | C25 | C24 | N27 | 180.0° | 179.9° |
| C25 | C26 | C21 | H261 | 180.0° | 180.0° |
| C25 | C24 | N27 | C28 | 2.9° | 0.2° |
| C25 | C24 | N27 | C31 | 177.1° | 179.8° |
| C24 | C25 | C26 | C21 | 0.4° | 0.0° |
| C25 | C24 | C23 | C32 | 179.9° | 180.0° |
| C24 | C25 | C26 | H261 | 179.6° | 180.0° |
| C24 | N27 | C28 | O29 | 0.1° | 0.1° |
| C24 | N27 | C28 | C30 | 179.9° | 180.0° |
| C24 | N27 | C28 | C31 | 180.0° | 179.9° |
| C24 | N27 | C31 | C32 | 4.3° | 0.4° |
| N27 | C24 | C23 | C32 | 0.1° | 0.2° |
| N27 | C24 | C25 | H251 | 0.1° | 0.0° |
| C24 | N27 | C31 | H311 | 123.8° | 118.9° |
| C24 | N27 | C31 | H312 | 115.2° | 119.0° |
| O29 | C28 | C30 | N27 | 179.9° | 179.9° |
| O29 | C28 | N27 | C31 | 179.9° | 180.0° |
| O29 | C28 | C30 | H303 | 0.0° | 120.1° |
| O29 | C28 | C30 | H302 | 120.0° | 0.0° |
| O29 | C28 | C30 | H301 | 120.0° | 120.0° |
| C30 | C28 | N27 | C31 | 0.0° | 0.0° |
| C28 | C30 | H303 | H302 | 120.0° | 120.1° |
| C28 | C30 | H303 | H301 | 120.0° | 120.0° |
| C28 | C30 | H302 | H301 | 120.0° | 120.0° |
| C28 | N27 | C31 | C32 | 175.7° | 179.6° |
| N27 | C28 | C30 | H303 | 179.9° | 60.0° |
| N27 | C28 | C30 | H302 | 60.1° | 180.0° |
| N27 | C28 | C30 | H301 | 59.9° | 60.0° |
| C28 | N27 | C31 | H311 | 56.2° | 61.2° |
| C28 | N27 | C31 | H312 | 64.8° | 60.9° |
| N27 | C31 | C32 | H311 | 119.5° | 119.1° |
| N27 | C31 | C32 | H312 | 119.5° | 118.9° |
| N27 | C31 | C32 | C23 | 4.2° | 0.2° |
| N27 | C31 | H311 | H312 | 121.3° | 122.2° |
| N27 | C31 | C32 | H321 | 115.2° | 118.9° |
| N27 | C31 | C32 | H322 | 123.7° | 118.5° |
| C31 | C32 | C23 | H321 | 119.5° | 118.8° |
| C31 | C32 | C23 | H322 | 119.5° | 118.8° |
| C32 | C31 | H311 | H312 | 121.3° | 121.9° |
| C31 | C32 | H321 | H322 | 121.5° | 122.5° |
| C17 | N12 | C13 | H131 | 58.5° | 56.8° |
| C17 | N12 | C13 | H132 | 179.0° | 176.9° |
| N12 | C17 | H171 | H172 | 119.9° | 120.1° |
| N12 | C17 | C16 | H162 | 66.1° | 65.8° |
| N12 | C17 | C16 | H161 | 174.6° | 173.5° |
| C26 | C21 | C22 | H221 | 179.4° | 179.7° |
| C21 | C26 | C25 | H251 | 179.6° | 179.9° |
| C32 | C23 | C22 | H221 | 0.3° | 0.4° |
| C23 | C32 | C31 | H311 | 123.8° | 118.9° |
| C23 | C32 | C31 | H312 | 115.3° | 119.1° |
| C23 | C32 | H321 | H322 | 121.6° | 122.4° |
| H131 | C13 | C14 | H141 | 57.9° | 53.6° |
| H131 | C13 | C14 | H142 | 177.1° | 174.0° |
| H132 | C13 | C14 | H141 | 62.7° | 66.5° |
| H132 | C13 | C14 | H142 | 56.6° | 53.9° |
| H171 | C17 | C16 | H162 | 173.9° | 54.1° |
| H171 | C17 | C16 | H161 | 54.5° | 66.5° |
| H172 | C17 | C16 | H162 | 54.0° | 174.2° |
| H172 | C17 | C16 | H161 | 65.4° | 53.5° |
| H261 | C26 | C25 | H251 | 0.4° | 0.1° |
| H303 | C30 | H302 | H301 | 120.0° | 119.9° |
| H311 | C31 | C32 | H321 | 4.3° | 0.1° |
| H311 | C31 | C32 | H322 | 116.7° | 122.4° |
| H312 | C31 | C32 | H321 | 125.2° | 122.2° |
| H312 | C31 | C32 | H322 | 4.2° | 0.3° |
