A1ERJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL15 | C05 | sing | 1.74Å | 1.77Å | |
| C12 | C10 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | sing | 1.54Å | 1.56Å | |
| O11 | C10 | doub | 1.21Å | 1.19Å | |
| C10 | C09 | sing | 1.39Å | 1.48Å | |
| C13 | C08 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | doub | 1.35Å | 1.46Å | |
| C09 | C14 | sing | 1.51Å | 1.51Å | |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | N07 | sing | 1.36Å | 1.40Å | |
| C04 | C03 | sing | 1.39Å | 1.36Å | Aromatic |
| N07 | C06 | sing | 1.40Å | 1.44Å | |
| C06 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | N16 | sing | 1.40Å | 1.43Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.35Å | 1.42Å | |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N19 | sing | 1.35Å | 1.44Å | |
| C17 | O18 | doub | 1.22Å | 1.18Å | |
| N19 | C20 | sing | 1.40Å | 1.44Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | O26 | sing | 1.36Å | 1.40Å | |
| C27 | O26 | sing | 1.43Å | 1.41Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | 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 | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL15 | C05 | C04 | 118.5° | 120.0° |
| CL15 | C05 | C06 | 122.2° | 120.0° |
| C10 | C12 | C13 | 106.5° | 104.1° |
| C12 | C10 | O11 | 125.6° | 125.7° |
| C12 | C10 | C09 | 108.5° | 108.5° |
| C10 | C12 | H121 | 110.2° | 110.5° |
| C10 | C12 | H122 | 110.2° | 110.5° |
| C12 | C13 | C08 | 104.5° | 104.6° |
| C12 | C13 | H131 | 110.7° | 110.4° |
| C12 | C13 | H132 | 110.7° | 110.5° |
| C13 | C12 | H121 | 110.2° | 110.5° |
| C13 | C12 | H122 | 110.2° | 110.6° |
| O11 | C10 | C09 | 125.9° | 125.8° |
| C10 | C09 | C08 | 108.0° | 113.2° |
| C10 | C09 | C14 | 126.7° | 123.4° |
| C13 | C08 | C09 | 112.2° | 109.6° |
| C13 | C08 | N07 | 125.3° | 125.2° |
| C08 | C13 | H131 | 110.7° | 110.4° |
| C08 | C13 | H132 | 110.7° | 110.4° |
| C08 | C09 | C14 | 124.6° | 123.4° |
| C09 | C08 | N07 | 122.3° | 125.2° |
| C09 | C14 | H142 | 109.5° | 109.4° |
| C09 | C14 | H141 | 109.4° | 109.5° |
| C09 | C14 | H143 | 109.5° | 109.5° |
| C04 | C05 | C06 | 119.3° | 120.0° |
| C05 | C04 | C03 | 119.4° | 120.0° |
| C05 | C04 | H041 | 120.3° | 120.0° |
| C05 | C06 | N07 | 118.4° | 120.0° |
| C05 | C06 | C01 | 121.2° | 120.0° |
| C08 | N07 | C06 | 125.3° | 120.0° |
| C08 | N07 | H071 | 117.4° | 120.0° |
| C04 | C03 | N16 | 116.5° | 120.0° |
| C04 | C03 | C02 | 121.8° | 120.1° |
| C03 | C04 | H041 | 120.3° | 120.0° |
| N07 | C06 | C01 | 120.3° | 120.0° |
| C06 | N07 | H071 | 117.3° | 119.9° |
| C06 | C01 | C02 | 119.1° | 120.0° |
| C06 | C01 | H011 | 120.4° | 120.0° |
| N16 | C03 | C02 | 121.7° | 119.9° |
| C03 | N16 | C17 | 123.4° | 120.0° |
| C03 | N16 | H161 | 118.3° | 120.0° |
| C03 | C02 | C01 | 119.1° | 120.0° |
| C03 | C02 | H021 | 120.4° | 120.1° |
| N16 | C17 | N19 | 109.2° | 120.0° |
| N16 | C17 | O18 | 122.4° | 120.0° |
| C17 | N16 | H161 | 118.3° | 120.0° |
| C02 | C01 | H011 | 120.4° | 120.0° |
| C01 | C02 | H021 | 120.4° | 120.0° |
| N19 | C17 | O18 | 128.4° | 120.0° |
| C17 | N19 | C20 | 125.6° | 120.0° |
| C17 | N19 | H191 | 117.2° | 120.0° |
| N19 | C20 | C21 | 116.7° | 120.0° |
| N19 | C20 | C25 | 122.7° | 120.0° |
| C20 | N19 | H191 | 117.2° | 120.0° |
| C20 | C21 | C22 | 120.9° | 120.0° |
| C21 | C20 | C25 | 120.5° | 120.0° |
| C20 | C21 | H211 | 119.6° | 120.0° |
| C21 | C22 | C23 | 118.7° | 120.0° |
| C22 | C21 | H211 | 119.5° | 120.0° |
| C21 | C22 | H221 | 120.6° | 120.0° |
| C20 | C25 | C24 | 118.8° | 120.0° |
| C20 | C25 | H251 | 120.6° | 120.1° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | O26 | 122.1° | 119.9° |
| C23 | C22 | H221 | 120.6° | 120.0° |
| C25 | C24 | C23 | 120.6° | 120.0° |
| C25 | C24 | H241 | 119.7° | 120.0° |
| C24 | C25 | H251 | 120.6° | 120.0° |
| C24 | C23 | O26 | 117.5° | 120.0° |
| C23 | C24 | H241 | 119.7° | 120.0° |
| C23 | O26 | C27 | 117.2° | 117.0° |
| O26 | C27 | H272 | 109.5° | 109.5° |
| O26 | C27 | H271 | 109.5° | 109.5° |
| O26 | C27 | H273 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 110.4° |
| H121 | C12 | H122 | 109.5° | 110.5° |
| H142 | C14 | H141 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.4° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL15 | C05 | C04 | C06 | 179.8° | 179.8° |
| CL15 | C05 | C04 | C03 | 179.3° | 180.0° |
| CL15 | C05 | C06 | N07 | 3.0° | 0.2° |
| CL15 | C05 | C06 | C01 | 179.8° | 179.7° |
| CL15 | C05 | C04 | H041 | 0.7° | 0.0° |
| C10 | C12 | C13 | H121 | 119.5° | 118.6° |
| C10 | C12 | C13 | H122 | 119.5° | 118.7° |
| C12 | C10 | O11 | C09 | 179.6° | 179.7° |
| C10 | C12 | C13 | C08 | 2.9° | 0.0° |
| C12 | C10 | C09 | C08 | 3.0° | 0.0° |
| C12 | C10 | C09 | C14 | 173.6° | 180.0° |
| C10 | C12 | C13 | H131 | 116.3° | 118.8° |
| C10 | C12 | C13 | H132 | 122.1° | 118.8° |
| C10 | C12 | H121 | H122 | 121.4° | 122.6° |
| C13 | C12 | C10 | O11 | 179.7° | 179.7° |
| C13 | C12 | C10 | C09 | 0.0° | 0.0° |
| C12 | C13 | C08 | H131 | 119.2° | 118.8° |
| C12 | C13 | C08 | H132 | 119.2° | 118.9° |
| C12 | C13 | C08 | C09 | 5.0° | 0.0° |
| C12 | C13 | C08 | N07 | 179.8° | 180.0° |
| C12 | C13 | H131 | H132 | 122.3° | 122.5° |
| C13 | C12 | H121 | H122 | 121.4° | 122.7° |
| O11 | C10 | C09 | C08 | 176.6° | 179.7° |
| O11 | C10 | C09 | C14 | 6.0° | 0.3° |
| O11 | C10 | C12 | H121 | 60.8° | 61.1° |
| O11 | C10 | C12 | H122 | 60.2° | 61.5° |
| C10 | C09 | C08 | C13 | 5.1° | 0.0° |
| C10 | C09 | C08 | C14 | 170.8° | 180.0° |
| C10 | C09 | C08 | N07 | 179.5° | 180.0° |
| C09 | C10 | C12 | H121 | 119.6° | 118.7° |
| C09 | C10 | C12 | H122 | 119.5° | 118.7° |
| C10 | C09 | C14 | H142 | 180.0° | 4.9° |
| C10 | C09 | C14 | H141 | 60.0° | 125.0° |
| C10 | C09 | C14 | H143 | 60.0° | 115.0° |
| C13 | C08 | C09 | N07 | 175.4° | 180.0° |
| C13 | C08 | C09 | C14 | 176.0° | 180.0° |
| C13 | C08 | N07 | C06 | 16.0° | 59.6° |
| C08 | C13 | H131 | H132 | 122.3° | 122.3° |
| C08 | C13 | C12 | H121 | 122.4° | 118.6° |
| C08 | C13 | C12 | H122 | 116.6° | 118.7° |
| C13 | C08 | N07 | H071 | 164.0° | 120.4° |
| C09 | C08 | N07 | C06 | 169.3° | 120.4° |
| C09 | C08 | C13 | H131 | 114.2° | 118.8° |
| C09 | C08 | C13 | H132 | 124.2° | 118.9° |
| C08 | C09 | C14 | H142 | 10.9° | 175.1° |
| C08 | C09 | C14 | H141 | 109.1° | 55.0° |
| C08 | C09 | C14 | H143 | 130.9° | 65.0° |
| C09 | C08 | N07 | H071 | 10.7° | 59.6° |
| C14 | C09 | C08 | N07 | 8.7° | 0.0° |
| C09 | C14 | H142 | H141 | 120.0° | 120.0° |
| C09 | C14 | H142 | H143 | 120.0° | 119.9° |
| C09 | C14 | H141 | H143 | 120.0° | 120.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 176.7° | 179.9° |
| C04 | C05 | C06 | C01 | 0.0° | 0.5° |
| C05 | C04 | C03 | N16 | 178.9° | 180.0° |
| C05 | C04 | C03 | C02 | 1.9° | 0.0° |
| C05 | C06 | N07 | C08 | 83.6° | 173.4° |
| C06 | C05 | C04 | C03 | 1.0° | 0.3° |
| C05 | C06 | N07 | C01 | 176.8° | 179.5° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | H011 | 179.9° | 179.8° |
| C06 | C05 | C04 | H041 | 179.0° | 179.8° |
| C05 | C06 | N07 | H071 | 96.3° | 6.6° |
| C08 | N07 | C06 | H071 | 180.0° | 180.0° |
| C08 | N07 | C06 | C01 | 99.6° | 7.1° |
| N07 | C08 | C13 | H131 | 61.0° | 61.2° |
| N07 | C08 | C13 | H132 | 60.6° | 61.1° |
| C04 | C03 | N16 | C02 | 177.0° | 180.0° |
| C04 | C03 | N16 | C17 | 140.2° | 32.4° |
| C04 | C03 | C02 | C01 | 1.7° | 0.0° |
| C04 | C03 | C02 | H021 | 178.2° | 180.0° |
| C04 | C03 | N16 | H161 | 39.7° | 147.6° |
| N07 | C06 | C01 | C02 | 176.8° | 179.9° |
| N07 | C06 | C01 | H011 | 3.2° | 0.3° |
| C06 | C01 | C02 | C03 | 0.8° | 0.2° |
| C06 | C01 | C02 | H011 | 180.0° | 179.7° |
| C06 | C01 | C02 | H021 | 179.2° | 179.8° |
| C01 | C06 | N07 | H071 | 80.4° | 172.9° |
| C03 | N16 | C17 | H161 | 180.0° | 180.0° |
| N16 | C03 | C02 | C01 | 178.6° | 180.0° |
| C03 | N16 | C17 | N19 | 178.8° | 174.5° |
| C03 | N16 | C17 | O18 | 1.6° | 5.5° |
| N16 | C03 | C02 | H021 | 1.4° | 0.0° |
| N16 | C03 | C04 | H041 | 1.1° | 0.0° |
| C02 | C03 | N16 | C17 | 42.7° | 147.6° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 179.2° | 179.9° |
| C02 | C03 | C04 | H041 | 178.2° | 179.9° |
| C02 | C03 | N16 | H161 | 137.3° | 32.4° |
| N16 | C17 | N19 | O18 | 179.5° | 180.0° |
| N16 | C17 | N19 | C20 | 177.8° | 175.3° |
| N16 | C17 | N19 | H191 | 2.2° | 4.8° |
| C17 | N19 | C20 | H191 | 180.0° | 179.9° |
| C17 | N19 | C20 | C21 | 162.0° | 35.7° |
| C17 | N19 | C20 | C25 | 16.7° | 144.6° |
| N19 | C17 | N16 | H161 | 1.2° | 5.5° |
| O18 | C17 | N19 | C20 | 1.7° | 4.6° |
| O18 | C17 | N16 | H161 | 178.3° | 174.6° |
| O18 | C17 | N19 | H191 | 178.3° | 175.3° |
| N19 | C20 | C21 | C25 | 178.6° | 179.8° |
| N19 | C20 | C21 | C22 | 179.3° | 179.8° |
| N19 | C20 | C25 | C24 | 179.4° | 179.8° |
| N19 | C20 | C21 | H211 | 0.7° | 0.3° |
| N19 | C20 | C25 | H251 | 0.6° | 0.2° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C21 | C20 | C25 | C24 | 0.8° | 0.0° |
| C20 | C21 | C22 | H221 | 179.7° | 180.0° |
| C21 | C20 | C25 | H251 | 179.2° | 179.9° |
| C21 | C20 | N19 | H191 | 18.1° | 144.3° |
| C22 | C21 | C20 | C25 | 0.7° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C21 | C22 | C23 | O26 | 179.2° | 180.0° |
| C20 | C25 | C24 | H251 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.7° | 0.0° |
| C25 | C20 | C21 | H211 | 179.3° | 180.0° |
| C20 | C25 | C24 | H241 | 179.3° | 180.0° |
| C25 | C20 | N19 | H191 | 163.3° | 35.5° |
| C22 | C23 | C24 | C25 | 0.4° | 0.1° |
| C22 | C23 | C24 | O26 | 179.1° | 179.9° |
| C22 | C23 | O26 | C27 | 6.7° | 180.0° |
| C23 | C22 | C21 | H211 | 179.7° | 180.0° |
| C22 | C23 | C24 | H241 | 179.6° | 179.9° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | O26 | 179.4° | 180.0° |
| C24 | C23 | O26 | C27 | 174.3° | 0.1° |
| C24 | C23 | C22 | H221 | 179.8° | 180.0° |
| C23 | C24 | C25 | H251 | 179.3° | 179.9° |
| O26 | C23 | C22 | H221 | 0.8° | 0.1° |
| O26 | C23 | C24 | H241 | 0.6° | 0.0° |
| C23 | O26 | C27 | H272 | 180.0° | 180.0° |
| C23 | O26 | C27 | H271 | 60.0° | 60.0° |
| C23 | O26 | C27 | H273 | 60.0° | 60.0° |
| O26 | C27 | H272 | H271 | 120.0° | 120.0° |
| O26 | C27 | H272 | H273 | 120.0° | 120.0° |
| O26 | C27 | H271 | H273 | 120.0° | 120.0° |
| H131 | C13 | C12 | H121 | 3.2° | 122.6° |
| H131 | C13 | C12 | H122 | 124.1° | 0.1° |
| H132 | C13 | C12 | H121 | 118.4° | 0.2° |
| H132 | C13 | C12 | H122 | 2.6° | 122.5° |
| H211 | C21 | C22 | H221 | 0.3° | 0.1° |
| H241 | C24 | C25 | H251 | 0.7° | 0.1° |
| H011 | C01 | C02 | H021 | 0.8° | 0.1° |
| H142 | C14 | H141 | H143 | 120.0° | 120.0° |
| H272 | C27 | H271 | H273 | 120.0° | 119.9° |
