A1EGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.19Å | |
| C13 | N12 | sing | 1.40Å | 1.32Å | |
| C10 | N12 | sing | 1.35Å | 1.32Å | |
| C10 | N09 | sing | 1.34Å | 1.32Å | |
| N12 | C19 | sing | 1.35Å | 1.33Å | |
| N09 | C08 | doub | 1.32Å | 1.32Å | |
| C19 | O20 | doub | 1.21Å | 1.20Å | |
| C19 | N21 | sing | 1.35Å | 1.32Å | |
| C08 | N21 | sing | 1.37Å | 1.33Å | |
| C08 | N07 | sing | 1.37Å | 1.43Å | |
| N36 | N02 | sing | 1.40Å | 1.38Å | Aromatic |
| N36 | C35 | doub | 1.32Å | 1.35Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C34 | C35 | sing | 1.41Å | 1.41Å | Aromatic |
| C34 | C32 | doub | 1.36Å | 1.38Å | Aromatic |
| N02 | C03 | sing | 1.34Å | 1.34Å | Aromatic |
| C35 | C04 | sing | 1.47Å | 1.34Å | Aromatic |
| CL33 | C32 | sing | 1.74Å | 1.75Å | |
| C32 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.44Å | |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| F26 | C25 | sing | 1.35Å | 1.37Å | |
| C23 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | F31 | sing | 1.35Å | 1.36Å | |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.36Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | 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) |
| C15 | C16 | N17 | 120.9° | 120.9° |
| C16 | C15 | C14 | 118.3° | 119.3° |
| C16 | C15 | H151 | 120.8° | 120.4° |
| C15 | C16 | H161 | 119.5° | 119.6° |
| C16 | N17 | C18 | 122.1° | 121.8° |
| N17 | C16 | H161 | 119.6° | 119.5° |
| C15 | C14 | C13 | 119.3° | 118.3° |
| C15 | C14 | H141 | 120.4° | 120.8° |
| C14 | C15 | H151 | 120.8° | 120.4° |
| N17 | C18 | C13 | 120.2° | 120.6° |
| N17 | C18 | H181 | 119.9° | 119.7° |
| C14 | C13 | C18 | 119.2° | 119.1° |
| C14 | C13 | N12 | 118.3° | 120.5° |
| C13 | C14 | H141 | 120.4° | 120.9° |
| C18 | C13 | N12 | 122.5° | 120.5° |
| C13 | C18 | H181 | 119.9° | 119.7° |
| O11 | C10 | N12 | 120.1° | 119.8° |
| O11 | C10 | N09 | 119.6° | 119.8° |
| C13 | N12 | C10 | 118.8° | 120.1° |
| C13 | N12 | C19 | 121.3° | 120.0° |
| N12 | C10 | N09 | 120.2° | 120.4° |
| C10 | N12 | C19 | 119.8° | 120.0° |
| C10 | N09 | C08 | 120.0° | 120.5° |
| N12 | C19 | O20 | 120.5° | 120.3° |
| N12 | C19 | N21 | 120.0° | 119.5° |
| N09 | C08 | N21 | 120.4° | 120.0° |
| N09 | C08 | N07 | 118.4° | 120.0° |
| O20 | C19 | N21 | 119.4° | 120.2° |
| C19 | N21 | C08 | 119.4° | 119.6° |
| C19 | N21 | C22 | 118.4° | 120.2° |
| N21 | C08 | N07 | 121.1° | 119.9° |
| C08 | N21 | C22 | 122.1° | 120.2° |
| C08 | N07 | C06 | 122.3° | 120.0° |
| C08 | N07 | H071 | 118.9° | 120.0° |
| N02 | N36 | C35 | 105.8° | 108.9° |
| N36 | N02 | C01 | 124.2° | 125.0° |
| N36 | N02 | C03 | 110.8° | 110.0° |
| N36 | C35 | C34 | 127.7° | 134.5° |
| N36 | C35 | C04 | 110.6° | 106.8° |
| C01 | N02 | C03 | 124.9° | 125.0° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N21 | C22 | C23 | 115.0° | 109.4° |
| N21 | C22 | H222 | 108.1° | 109.5° |
| N21 | C22 | H221 | 108.1° | 109.4° |
| C35 | C34 | C32 | 116.5° | 119.7° |
| C34 | C35 | C04 | 121.7° | 118.7° |
| C35 | C34 | H341 | 121.7° | 120.1° |
| C34 | C32 | CL33 | 117.9° | 119.1° |
| C34 | C32 | C06 | 122.9° | 121.7° |
| C32 | C34 | H341 | 121.7° | 120.2° |
| N02 | C03 | C04 | 105.8° | 107.9° |
| N02 | C03 | H031 | 127.1° | 126.0° |
| C35 | C04 | C03 | 107.0° | 106.5° |
| C35 | C04 | C05 | 122.2° | 118.8° |
| CL33 | C32 | C06 | 119.2° | 119.2° |
| C32 | C06 | C05 | 119.8° | 121.6° |
| C32 | C06 | N07 | 118.5° | 119.2° |
| C03 | C04 | C05 | 130.8° | 134.7° |
| C04 | C03 | H031 | 127.1° | 126.1° |
| C04 | C05 | C06 | 116.9° | 119.5° |
| C04 | C05 | H051 | 121.6° | 120.2° |
| C05 | C06 | N07 | 121.7° | 119.2° |
| C06 | C05 | H051 | 121.5° | 120.3° |
| C06 | N07 | H071 | 118.8° | 120.0° |
| C22 | C23 | C24 | 120.0° | 119.9° |
| C22 | C23 | C30 | 119.7° | 120.0° |
| C23 | C22 | H222 | 108.1° | 109.5° |
| C23 | C22 | H221 | 108.1° | 109.5° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | C30 | 120.2° | 120.1° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | F26 | 119.6° | 120.0° |
| C24 | C25 | C27 | 119.7° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.0° |
| F26 | C25 | C27 | 120.6° | 120.0° |
| C23 | C30 | F31 | 120.1° | 120.0° |
| C23 | C30 | C29 | 120.3° | 120.0° |
| C25 | C27 | C29 | 120.8° | 119.9° |
| C25 | C27 | F28 | 119.2° | 120.1° |
| F31 | C30 | C29 | 119.6° | 120.0° |
| C30 | C29 | C27 | 118.9° | 119.9° |
| C30 | C29 | H291 | 120.5° | 120.0° |
| C29 | C27 | F28 | 119.9° | 120.0° |
| C27 | C29 | H291 | 120.5° | 120.0° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | N17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 0.9° | 0.3° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H141 | 179.4° | 179.7° |
| N17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | N17 | C18 | C13 | 0.8° | 0.5° |
| N17 | C16 | C15 | H151 | 179.8° | 180.0° |
| C16 | N17 | C18 | H181 | 179.1° | 179.9° |
| C15 | C14 | C13 | H141 | 180.0° | 179.7° |
| C15 | C14 | C13 | C18 | 0.6° | 0.3° |
| C15 | C14 | C13 | N12 | 179.7° | 179.8° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| N17 | C18 | C13 | C14 | 0.1° | 0.5° |
| N17 | C18 | C13 | H181 | 180.0° | 179.5° |
| N17 | C18 | C13 | N12 | 179.0° | 179.5° |
| C18 | N17 | C16 | H161 | 179.1° | 179.8° |
| C14 | C13 | C18 | N12 | 179.0° | 180.0° |
| C14 | C13 | N12 | C10 | 80.3° | 111.4° |
| C14 | C13 | N12 | C19 | 96.8° | 68.6° |
| C13 | C14 | C15 | H151 | 179.4° | 180.0° |
| C14 | C13 | C18 | H181 | 179.9° | 179.9° |
| C18 | C13 | N12 | C10 | 100.6° | 68.5° |
| C18 | C13 | N12 | C19 | 82.2° | 111.4° |
| C18 | C13 | C14 | H141 | 179.3° | 180.0° |
| O11 | C10 | N12 | C13 | 3.3° | 0.1° |
| O11 | C10 | N12 | N09 | 177.6° | 179.9° |
| O11 | C10 | N12 | C19 | 179.6° | 180.0° |
| O11 | C10 | N09 | C08 | 179.1° | 179.8° |
| C13 | N12 | C10 | C19 | 177.2° | 180.0° |
| C13 | N12 | C10 | N09 | 179.1° | 180.0° |
| C13 | N12 | C19 | O20 | 2.4° | 0.0° |
| C13 | N12 | C19 | N21 | 179.5° | 179.7° |
| N12 | C13 | C14 | H141 | 0.3° | 0.1° |
| N12 | C13 | C18 | H181 | 1.1° | 0.0° |
| N12 | C10 | N09 | C08 | 1.5° | 0.3° |
| C10 | N12 | C19 | O20 | 179.5° | 180.0° |
| C10 | N12 | C19 | N21 | 2.4° | 0.2° |
| N09 | C10 | N12 | C19 | 1.9° | 0.0° |
| C10 | N09 | C08 | N21 | 1.4° | 0.2° |
| C10 | N09 | C08 | N07 | 179.8° | 179.7° |
| N12 | C19 | O20 | N21 | 178.2° | 179.7° |
| N12 | C19 | N21 | C08 | 2.3° | 0.3° |
| N12 | C19 | N21 | C22 | 179.2° | 179.7° |
| N09 | C08 | N21 | C19 | 1.9° | 0.1° |
| N09 | C08 | N21 | N07 | 178.7° | 179.9° |
| N09 | C08 | N21 | C22 | 178.7° | 180.0° |
| N09 | C08 | N07 | C06 | 5.7° | 5.2° |
| N09 | C08 | N07 | H071 | 174.3° | 174.7° |
| O20 | C19 | N21 | C08 | 179.5° | 180.0° |
| O20 | C19 | N21 | C22 | 2.6° | 0.0° |
| C19 | N21 | C08 | C22 | 176.8° | 180.0° |
| C19 | N21 | C08 | N07 | 179.4° | 180.0° |
| C19 | N21 | C22 | C23 | 95.8° | 95.7° |
| C19 | N21 | C22 | H222 | 25.0° | 144.3° |
| C19 | N21 | C22 | H221 | 143.4° | 24.3° |
| N21 | C08 | N07 | C06 | 175.5° | 174.8° |
| C08 | N21 | C22 | C23 | 87.4° | 84.4° |
| C08 | N21 | C22 | H222 | 151.8° | 35.7° |
| C08 | N21 | C22 | H221 | 33.5° | 155.6° |
| N21 | C08 | N07 | H071 | 4.5° | 5.3° |
| N07 | C08 | N21 | C22 | 2.6° | 0.0° |
| C08 | N07 | C06 | C32 | 82.2° | 156.1° |
| C08 | N07 | C06 | C05 | 98.6° | 23.9° |
| C08 | N07 | C06 | H071 | 180.0° | 179.9° |
| N36 | N02 | C01 | C03 | 180.0° | 179.6° |
| N02 | N36 | C35 | C34 | 179.9° | 179.8° |
| N02 | N36 | C35 | C04 | 0.1° | 0.3° |
| N36 | N02 | C03 | C04 | 0.3° | 0.4° |
| N36 | N02 | C01 | H013 | 0.0° | 89.6° |
| N36 | N02 | C01 | H012 | 120.0° | 30.4° |
| N36 | N02 | C01 | H011 | 120.0° | 150.4° |
| N36 | N02 | C03 | H031 | 179.7° | 179.8° |
| C35 | N36 | N02 | C01 | 179.8° | 179.9° |
| N36 | C35 | C34 | C04 | 179.7° | 180.0° |
| N36 | C35 | C34 | C32 | 179.9° | 180.0° |
| C35 | N36 | N02 | C03 | 0.2° | 0.4° |
| N36 | C35 | C04 | C03 | 0.1° | 0.0° |
| N36 | C35 | C04 | C05 | 179.9° | 180.0° |
| N36 | C35 | C34 | H341 | 0.1° | 0.1° |
| C01 | N02 | C03 | C04 | 179.7° | 180.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 119.9° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 0.3° | 0.2° |
| N21 | C22 | C23 | H222 | 120.8° | 120.0° |
| N21 | C22 | C23 | H221 | 120.8° | 119.9° |
| N21 | C22 | C23 | C24 | 12.4° | 103.1° |
| N21 | C22 | C23 | C30 | 168.9° | 76.7° |
| N21 | C22 | H222 | H221 | 117.5° | 119.9° |
| C35 | C34 | C32 | H341 | 180.0° | 179.9° |
| C35 | C34 | C32 | CL33 | 179.6° | 180.0° |
| C35 | C34 | C32 | C06 | 0.1° | 0.1° |
| C34 | C35 | C04 | C03 | 179.7° | 180.0° |
| C34 | C35 | C04 | C05 | 0.2° | 0.0° |
| C32 | C34 | C35 | C04 | 0.2° | 0.1° |
| C34 | C32 | CL33 | C06 | 179.7° | 179.9° |
| C34 | C32 | C06 | C05 | 0.0° | 0.0° |
| C34 | C32 | C06 | N07 | 179.2° | 179.9° |
| N02 | C03 | C04 | C35 | 0.2° | 0.2° |
| N02 | C03 | C04 | H031 | 180.0° | 179.8° |
| N02 | C03 | C04 | C05 | 179.9° | 179.8° |
| C03 | N02 | C01 | H013 | 180.0° | 90.0° |
| C03 | N02 | C01 | H012 | 60.0° | 150.0° |
| C03 | N02 | C01 | H011 | 60.0° | 30.0° |
| C35 | C04 | C03 | C05 | 179.8° | 180.0° |
| C35 | C04 | C05 | C06 | 0.1° | 0.0° |
| C35 | C04 | C03 | H031 | 179.8° | 180.0° |
| C35 | C04 | C05 | H051 | 180.0° | 180.0° |
| C04 | C35 | C34 | H341 | 179.8° | 180.0° |
| CL33 | C32 | C06 | C05 | 179.7° | 180.0° |
| CL33 | C32 | C06 | N07 | 1.1° | 0.0° |
| CL33 | C32 | C34 | H341 | 0.4° | 0.1° |
| C32 | C06 | C05 | C04 | 0.0° | 0.0° |
| C32 | C06 | C05 | N07 | 179.1° | 180.0° |
| C32 | C06 | C05 | H051 | 179.9° | 180.0° |
| C06 | C32 | C34 | H341 | 179.9° | 180.0° |
| C32 | C06 | N07 | H071 | 97.8° | 23.8° |
| C03 | C04 | C05 | C06 | 179.8° | 180.0° |
| C03 | C04 | C05 | H051 | 0.2° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 179.2° | 180.0° |
| C05 | C04 | C03 | H031 | 0.1° | 0.0° |
| C05 | C06 | N07 | H071 | 81.4° | 156.2° |
| N07 | C06 | C05 | H051 | 0.8° | 0.0° |
| C22 | C23 | C24 | C30 | 178.7° | 179.8° |
| C22 | C23 | C24 | C25 | 179.3° | 180.0° |
| C22 | C23 | C30 | F31 | 1.0° | 0.0° |
| C22 | C23 | C30 | C29 | 179.5° | 179.7° |
| C23 | C22 | H222 | H221 | 117.5° | 120.1° |
| C22 | C23 | C24 | H241 | 0.7° | 0.1° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | F26 | 179.3° | 180.0° |
| C23 | C24 | C25 | C27 | 0.0° | 0.0° |
| C24 | C23 | C30 | F31 | 179.7° | 179.8° |
| C24 | C23 | C30 | C29 | 0.8° | 0.5° |
| C24 | C23 | C22 | H222 | 133.2° | 16.9° |
| C24 | C23 | C22 | H221 | 108.4° | 137.0° |
| C24 | C25 | F26 | C27 | 179.3° | 180.0° |
| C25 | C24 | C23 | C30 | 0.6° | 0.2° |
| C24 | C25 | C27 | C29 | 0.4° | 0.0° |
| C24 | C25 | C27 | F28 | 179.8° | 179.9° |
| F26 | C25 | C27 | C29 | 179.7° | 180.0° |
| F26 | C25 | C27 | F28 | 0.4° | 0.1° |
| F26 | C25 | C24 | H241 | 0.6° | 0.0° |
| C23 | C30 | F31 | C29 | 179.4° | 179.7° |
| C23 | C30 | C29 | C27 | 0.4° | 0.6° |
| C30 | C23 | C22 | H222 | 48.1° | 163.3° |
| C30 | C23 | C22 | H221 | 70.3° | 43.2° |
| C30 | C23 | C24 | H241 | 179.4° | 179.7° |
| C23 | C30 | C29 | H291 | 179.6° | 179.7° |
| C25 | C27 | C29 | C30 | 0.2° | 0.3° |
| C25 | C27 | C29 | F28 | 179.8° | 179.9° |
| C27 | C25 | C24 | H241 | 180.0° | 179.9° |
| C25 | C27 | C29 | H291 | 179.8° | 179.9° |
| F31 | C30 | C29 | C27 | 179.9° | 179.7° |
| F31 | C30 | C29 | H291 | 0.2° | 0.0° |
| C30 | C29 | C27 | H291 | 180.0° | 179.7° |
| C30 | C29 | C27 | F28 | 180.0° | 179.8° |
| F28 | C27 | C29 | H291 | 0.0° | 0.0° |
| H141 | C14 | C15 | H151 | 0.6° | 0.3° |
| H151 | C15 | C16 | H161 | 0.2° | 0.1° |
| H013 | C01 | H012 | H011 | 120.0° | 120.1° |






