A1CEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | CL01 | sing | 1.74Å | 1.77Å | |
| C03 | C02 | doub | 1.38Å | 1.33Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.48Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.35Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.50Å | |
| N09 | C08 | doub | 1.33Å | 1.29Å | Aromatic |
| C10 | N09 | sing | 1.32Å | 1.35Å | Aromatic |
| N11 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.34Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.49Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | O15 | sing | 1.43Å | 1.32Å | |
| O15 | C14 | sing | 1.36Å | 1.45Å | |
| C17 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| C19 | O18 | sing | 1.35Å | 1.39Å | |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| C22 | C21 | sing | 1.53Å | 1.48Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| N24 | C23 | sing | 1.47Å | 1.32Å | |
| C25 | N24 | sing | 1.47Å | 1.26Å | |
| C26 | N24 | sing | 1.47Å | 1.36Å | |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| N20 | C19 | sing | 1.35Å | 1.53Å | |
| O28 | C19 | doub | 1.22Å | 1.20Å | |
| O18 | C17 | sing | 1.36Å | 1.38Å | |
| C29 | C17 | sing | 1.37Å | 1.44Å | Aromatic |
| C30 | C29 | doub | 1.40Å | 1.47Å | Aromatic |
| N07 | C06 | sing | 1.40Å | 1.42Å | |
| C31 | C06 | doub | 1.39Å | 1.34Å | Aromatic |
| F32 | C31 | sing | 1.35Å | 1.42Å | |
| C02 | C31 | sing | 1.38Å | 1.49Å | Aromatic |
| C08 | C30 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C30 | sing | 1.42Å | 1.32Å | Aromatic |
| N20 | C27 | sing | 1.47Å | 1.43Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 121.8° | 120.0° |
| CL01 | C02 | C31 | 118.4° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C03 | C02 | C31 | 119.8° | 120.0° |
| C02 | C03 | H031 | 120.0° | 120.0° |
| C03 | C04 | C05 | 120.2° | 120.1° |
| C04 | C03 | H031 | 120.0° | 119.9° |
| C03 | C04 | H041 | 119.9° | 119.9° |
| C04 | C05 | C06 | 119.9° | 120.0° |
| C05 | C04 | H041 | 119.9° | 120.0° |
| C04 | C05 | H051 | 120.1° | 120.0° |
| C05 | C06 | N07 | 120.7° | 120.1° |
| C05 | C06 | C31 | 119.2° | 119.9° |
| C06 | C05 | H051 | 120.1° | 120.0° |
| N07 | C08 | N09 | 120.2° | 120.9° |
| C08 | N07 | C06 | 120.8° | 120.0° |
| N07 | C08 | C30 | 119.4° | 120.8° |
| C08 | N07 | H071 | 119.6° | 120.0° |
| C08 | N09 | C10 | 119.8° | 121.5° |
| N09 | C08 | C30 | 120.4° | 118.3° |
| N09 | C10 | N11 | 121.1° | 123.0° |
| N09 | C10 | H101 | 119.4° | 118.6° |
| C10 | N11 | C12 | 120.3° | 120.5° |
| N11 | C10 | H101 | 119.5° | 118.5° |
| N11 | C12 | C13 | 121.4° | 121.9° |
| N11 | C12 | C30 | 118.7° | 118.7° |
| C12 | C13 | C14 | 120.2° | 119.5° |
| C13 | C12 | C30 | 119.9° | 119.4° |
| C12 | C13 | H131 | 119.9° | 120.2° |
| C13 | C14 | O15 | 122.2° | 119.6° |
| C13 | C14 | C17 | 119.6° | 120.8° |
| C14 | C13 | H131 | 119.9° | 120.3° |
| C16 | O15 | C14 | 117.4° | 117.0° |
| O15 | C16 | H161 | 109.5° | 109.5° |
| O15 | C16 | H163 | 109.5° | 109.5° |
| O15 | C16 | H162 | 109.5° | 109.5° |
| O15 | C14 | C17 | 118.2° | 119.6° |
| C14 | C17 | O18 | 120.4° | 119.7° |
| C14 | C17 | C29 | 119.8° | 120.7° |
| O18 | C19 | N20 | 120.5° | 120.0° |
| O18 | C19 | O28 | 120.7° | 120.1° |
| C19 | O18 | C17 | 115.1° | 117.0° |
| N20 | C21 | C22 | 114.8° | 109.6° |
| N20 | C21 | C23 | 113.6° | 108.5° |
| C21 | N20 | C19 | 120.2° | 120.9° |
| C21 | N20 | C27 | 111.1° | 118.3° |
| N20 | C21 | H211 | 108.8° | 109.6° |
| C22 | C21 | C23 | 102.7° | 109.8° |
| C22 | C21 | H211 | 108.6° | 109.6° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | C23 | N24 | 113.7° | 109.3° |
| C23 | C21 | H211 | 107.9° | 109.7° |
| C21 | C23 | H232 | 108.4° | 109.5° |
| C21 | C23 | H231 | 108.4° | 109.5° |
| C23 | N24 | C25 | 116.3° | 111.0° |
| C23 | N24 | C26 | 106.4° | 111.3° |
| N24 | C23 | H232 | 108.4° | 109.5° |
| N24 | C23 | H231 | 108.4° | 109.5° |
| C25 | N24 | C26 | 107.1° | 111.0° |
| N24 | C25 | H252 | 109.5° | 109.5° |
| N24 | C25 | H253 | 109.5° | 109.5° |
| N24 | C25 | H251 | 109.5° | 109.5° |
| N24 | C26 | C27 | 115.9° | 109.3° |
| N24 | C26 | H262 | 107.8° | 109.5° |
| N24 | C26 | H261 | 107.9° | 109.5° |
| C26 | C27 | N20 | 116.7° | 108.5° |
| C27 | C26 | H262 | 107.8° | 109.5° |
| C27 | C26 | H261 | 107.8° | 109.5° |
| C26 | C27 | H272 | 107.6° | 109.6° |
| C26 | C27 | H271 | 107.6° | 109.6° |
| N20 | C19 | O28 | 118.9° | 119.9° |
| C19 | N20 | C27 | 110.5° | 120.9° |
| O18 | C17 | C29 | 119.7° | 119.7° |
| C17 | C29 | C30 | 120.8° | 119.7° |
| C17 | C29 | H291 | 119.6° | 120.2° |
| C29 | C30 | C08 | 120.6° | 122.0° |
| C29 | C30 | C12 | 119.7° | 119.9° |
| C30 | C29 | H291 | 119.6° | 120.1° |
| N07 | C06 | C31 | 120.1° | 120.1° |
| C06 | N07 | H071 | 119.6° | 120.0° |
| C06 | C31 | F32 | 121.0° | 120.0° |
| C06 | C31 | C02 | 120.9° | 119.9° |
| F32 | C31 | C02 | 118.1° | 120.1° |
| C08 | C30 | C12 | 119.7° | 118.1° |
| N20 | C27 | H272 | 107.6° | 109.6° |
| N20 | C27 | H271 | 107.6° | 109.8° |
| H161 | C16 | H163 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| H163 | C16 | H162 | 109.5° | 109.4° |
| H223 | C22 | H221 | 109.4° | 109.5° |
| H223 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.4° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C31 | 179.5° | 179.7° |
| CL01 | C02 | C03 | C04 | 179.5° | 180.0° |
| CL01 | C02 | C31 | C06 | 179.3° | 179.8° |
| CL01 | C02 | C31 | F32 | 0.7° | 0.0° |
| CL01 | C02 | C03 | H031 | 0.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C03 | C02 | C31 | C06 | 0.2° | 0.6° |
| C03 | C02 | C31 | F32 | 179.8° | 179.7° |
| C02 | C03 | C04 | H041 | 179.7° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C04 | C03 | C02 | C31 | 0.0° | 0.3° |
| C03 | C04 | C05 | H051 | 179.5° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 179.8° |
| C04 | C05 | C06 | N07 | 179.2° | 179.9° |
| C04 | C05 | C06 | C31 | 0.3° | 0.3° |
| C05 | C04 | C03 | H031 | 179.6° | 179.9° |
| C05 | C06 | N07 | C08 | 122.4° | 24.4° |
| C05 | C06 | N07 | C31 | 179.5° | 179.8° |
| C05 | C06 | C31 | F32 | 180.0° | 179.7° |
| C05 | C06 | C31 | C02 | 0.1° | 0.6° |
| C06 | C05 | C04 | H041 | 179.5° | 180.0° |
| C05 | C06 | N07 | H071 | 57.6° | 155.4° |
| N07 | C08 | N09 | C30 | 179.9° | 179.4° |
| N07 | C08 | N09 | C10 | 179.5° | 180.0° |
| N07 | C08 | C30 | C29 | 0.0° | 0.3° |
| C08 | N07 | C06 | H071 | 180.0° | 179.9° |
| C08 | N07 | C06 | C31 | 58.1° | 155.8° |
| N07 | C08 | C30 | C12 | 179.5° | 179.9° |
| C08 | N09 | C10 | N11 | 0.0° | 0.4° |
| N09 | C08 | C30 | C29 | 179.9° | 179.7° |
| N09 | C08 | N07 | C06 | 4.2° | 6.6° |
| N09 | C08 | C30 | C12 | 0.6° | 0.5° |
| C08 | N09 | C10 | H101 | 179.9° | 180.0° |
| N09 | C08 | N07 | H071 | 175.8° | 173.5° |
| N09 | C10 | N11 | H101 | 180.0° | 179.6° |
| N09 | C10 | N11 | C12 | 0.6° | 0.1° |
| C10 | N09 | C08 | C30 | 0.6° | 0.6° |
| C10 | N11 | C12 | C13 | 178.7° | 180.0° |
| C10 | N11 | C12 | C30 | 0.6° | 0.0° |
| N11 | C12 | C13 | C30 | 179.3° | 180.0° |
| N11 | C12 | C13 | C14 | 179.9° | 180.0° |
| N11 | C12 | C30 | C29 | 179.5° | 180.0° |
| N11 | C12 | C30 | C08 | 0.1° | 0.2° |
| C12 | N11 | C10 | H101 | 179.4° | 179.7° |
| N11 | C12 | C13 | H131 | 0.1° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | O15 | 179.8° | 180.0° |
| C12 | C13 | C14 | C17 | 0.4° | 0.0° |
| C13 | C12 | C30 | C29 | 1.2° | 0.1° |
| C13 | C12 | C30 | C08 | 179.2° | 179.7° |
| C13 | C14 | O15 | C16 | 22.9° | 0.0° |
| C13 | C14 | O15 | C17 | 179.8° | 180.0° |
| C13 | C14 | C17 | O18 | 179.5° | 180.0° |
| C13 | C14 | C17 | C29 | 0.3° | 0.0° |
| C14 | C13 | C12 | C30 | 0.8° | 0.0° |
| C16 | O15 | C14 | C17 | 157.3° | 180.0° |
| O15 | C16 | H161 | H163 | 120.0° | 120.0° |
| O15 | C16 | H161 | H162 | 120.0° | 120.1° |
| O15 | C16 | H163 | H162 | 120.0° | 120.1° |
| O15 | C14 | C17 | O18 | 0.7° | 0.1° |
| O15 | C14 | C17 | C29 | 179.9° | 180.0° |
| O15 | C14 | C13 | H131 | 0.1° | 0.0° |
| C14 | O15 | C16 | H161 | 180.0° | 180.0° |
| C14 | O15 | C16 | H163 | 60.0° | 60.0° |
| C14 | O15 | C16 | H162 | 60.0° | 60.0° |
| C14 | C17 | O18 | C19 | 83.7° | 80.1° |
| C14 | C17 | O18 | C29 | 179.2° | 179.9° |
| C14 | C17 | C29 | C30 | 0.7° | 0.0° |
| C17 | C14 | C13 | H131 | 179.6° | 180.0° |
| C14 | C17 | C29 | H291 | 179.3° | 180.0° |
| O18 | C19 | N20 | C21 | 7.0° | 180.0° |
| O18 | C19 | N20 | O28 | 178.8° | 180.0° |
| C19 | O18 | C17 | C29 | 97.1° | 99.8° |
| O18 | C19 | N20 | C27 | 138.3° | 0.0° |
| N20 | C21 | C22 | C23 | 123.8° | 119.1° |
| N20 | C21 | C22 | H211 | 122.0° | 120.3° |
| N20 | C21 | C23 | H211 | 120.7° | 119.7° |
| N20 | C21 | C23 | N24 | 57.4° | 53.8° |
| C21 | N20 | C27 | C26 | 28.8° | 51.2° |
| C21 | N20 | C19 | C27 | 131.3° | 180.0° |
| C21 | N20 | C19 | O28 | 171.8° | 0.0° |
| N20 | C21 | C22 | H223 | 180.0° | 60.0° |
| N20 | C21 | C22 | H221 | 60.0° | 180.0° |
| N20 | C21 | C22 | H222 | 60.0° | 60.0° |
| N20 | C21 | C23 | H232 | 63.2° | 173.8° |
| N20 | C21 | C23 | H231 | 178.0° | 66.1° |
| C21 | N20 | C27 | H272 | 149.8° | 68.5° |
| C21 | N20 | C27 | H271 | 92.2° | 171.0° |
| C22 | C21 | C23 | H211 | 114.7° | 120.5° |
| C22 | C21 | C23 | N24 | 177.9° | 66.0° |
| C22 | C21 | N20 | C19 | 75.8° | 111.3° |
| C22 | C21 | N20 | C27 | 153.1° | 68.7° |
| C21 | C22 | H223 | H221 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C21 | C23 | H232 | 61.5° | 54.0° |
| C22 | C21 | C23 | H231 | 57.3° | 174.1° |
| C21 | C23 | N24 | H232 | 120.6° | 120.0° |
| C21 | C23 | N24 | H231 | 120.6° | 119.9° |
| C21 | C23 | N24 | C25 | 53.5° | 172.7° |
| C21 | C23 | N24 | C26 | 65.6° | 63.1° |
| C23 | C21 | N20 | C19 | 166.3° | 128.8° |
| C23 | C21 | N20 | C27 | 35.3° | 51.2° |
| C23 | C21 | C22 | H223 | 56.2° | 179.1° |
| C23 | C21 | C22 | H221 | 63.8° | 60.9° |
| C23 | C21 | C22 | H222 | 176.2° | 59.1° |
| C21 | C23 | H232 | H231 | 118.1° | 120.1° |
| C23 | N24 | C25 | C26 | 118.7° | 124.3° |
| C23 | N24 | C26 | C27 | 57.6° | 63.1° |
| N24 | C23 | C21 | H211 | 63.2° | 173.5° |
| N24 | C23 | H232 | H231 | 118.1° | 120.1° |
| C23 | N24 | C25 | H252 | 180.0° | 179.6° |
| C23 | N24 | C25 | H253 | 60.0° | 59.6° |
| C23 | N24 | C25 | H251 | 60.0° | 60.4° |
| C23 | N24 | C26 | H262 | 63.4° | 56.8° |
| C23 | N24 | C26 | H261 | 178.5° | 176.9° |
| C25 | N24 | C26 | C27 | 67.3° | 172.8° |
| C25 | N24 | C23 | H232 | 174.1° | 52.7° |
| C25 | N24 | C23 | H231 | 67.2° | 67.3° |
| N24 | C25 | H252 | H253 | 120.0° | 120.1° |
| N24 | C25 | H252 | H251 | 120.0° | 120.0° |
| N24 | C25 | H253 | H251 | 120.0° | 120.0° |
| C25 | N24 | C26 | H262 | 171.7° | 67.3° |
| C25 | N24 | C26 | H261 | 53.6° | 52.8° |
| N24 | C26 | C27 | H262 | 120.9° | 120.0° |
| N24 | C26 | C27 | H261 | 120.9° | 120.0° |
| N24 | C26 | C27 | N20 | 41.4° | 53.8° |
| C26 | N24 | C23 | H232 | 55.0° | 176.9° |
| C26 | N24 | C23 | H231 | 173.8° | 56.8° |
| C26 | N24 | C25 | H252 | 61.3° | 56.0° |
| C26 | N24 | C25 | H253 | 178.7° | 176.1° |
| C26 | N24 | C25 | H251 | 58.7° | 63.9° |
| N24 | C26 | H262 | H261 | 117.1° | 120.1° |
| N24 | C26 | C27 | H272 | 162.4° | 65.9° |
| N24 | C26 | C27 | H271 | 79.6° | 173.7° |
| C26 | C27 | N20 | C19 | 164.7° | 128.8° |
| C26 | C27 | N20 | H272 | 121.0° | 119.7° |
| C26 | C27 | N20 | H271 | 121.0° | 119.8° |
| C27 | C26 | H262 | H261 | 117.1° | 120.1° |
| C26 | C27 | H272 | H271 | 116.7° | 120.4° |
| N20 | C19 | O18 | C17 | 164.3° | 174.9° |
| C19 | N20 | C21 | H211 | 46.1° | 9.0° |
| C19 | N20 | C27 | H272 | 74.3° | 111.5° |
| C19 | N20 | C27 | H271 | 43.7° | 9.0° |
| O28 | C19 | O18 | C17 | 17.0° | 5.1° |
| O28 | C19 | N20 | C27 | 40.5° | 180.0° |
| O18 | C17 | C29 | C30 | 179.9° | 180.0° |
| O18 | C17 | C29 | H291 | 0.1° | 0.1° |
| C17 | C29 | C30 | H291 | 180.0° | 180.0° |
| C17 | C29 | C30 | C08 | 179.3° | 179.8° |
| C17 | C29 | C30 | C12 | 1.2° | 0.0° |
| C29 | C30 | C08 | C12 | 179.6° | 179.8° |
| N07 | C06 | C31 | F32 | 0.5° | 0.1° |
| N07 | C06 | C31 | C02 | 179.5° | 179.6° |
| C06 | N07 | C08 | C30 | 175.9° | 173.9° |
| N07 | C06 | C05 | H051 | 0.8° | 0.1° |
| C06 | C31 | F32 | C02 | 180.0° | 179.7° |
| C31 | C06 | C05 | H051 | 179.7° | 179.8° |
| C31 | C06 | N07 | H071 | 121.9° | 24.3° |
| C31 | C02 | C03 | H031 | 180.0° | 179.7° |
| C08 | C30 | C29 | H291 | 0.7° | 0.3° |
| C30 | C08 | N07 | H071 | 4.1° | 5.9° |
| C30 | C12 | C13 | H131 | 179.2° | 180.0° |
| C12 | C30 | C29 | H291 | 178.8° | 179.9° |
| C27 | N20 | C21 | H211 | 84.9° | 170.9° |
| N20 | C27 | C26 | H262 | 79.5° | 66.1° |
| N20 | C27 | C26 | H261 | 162.3° | 173.8° |
| N20 | C27 | H272 | H271 | 116.7° | 120.6° |
| H161 | C16 | H163 | H162 | 120.0° | 119.9° |
| H211 | C21 | C22 | H223 | 58.0° | 60.3° |
| H211 | C21 | C22 | H221 | 178.0° | 59.6° |
| H211 | C21 | C22 | H222 | 62.0° | 179.7° |
| H211 | C21 | C23 | H232 | 176.1° | 66.5° |
| H211 | C21 | C23 | H231 | 57.4° | 53.6° |
| H031 | C03 | C04 | H041 | 0.3° | 0.0° |
| H041 | C04 | C05 | H051 | 0.5° | 0.1° |
| H223 | C22 | H221 | H222 | 119.9° | 120.0° |
| H252 | C25 | H253 | H251 | 120.0° | 120.0° |
| H262 | C26 | C27 | H272 | 41.5° | 174.1° |
| H262 | C26 | C27 | H271 | 159.4° | 53.8° |
| H261 | C26 | C27 | H272 | 76.6° | 54.1° |
| H261 | C26 | C27 | H271 | 41.3° | 66.3° |
