A1IRC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C07 | sing | 1.43Å | 1.53Å | |
| C07 | C08 | trip | 1.17Å | 1.19Å | |
| C08 | C09 | sing | 1.43Å | 1.52Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.32Å | Aromatic |
| N11 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.37Å | 1.29Å | Aromatic |
| N13 | C09 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | N17 | doub | 1.31Å | 1.32Å | Aromatic |
| N17 | N13 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C18 | sing | 1.48Å | 1.53Å | |
| C18 | N19 | sing | 1.35Å | 1.46Å | |
| N19 | C20 | sing | 1.40Å | 1.46Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | N26 | sing | 1.40Å | 1.44Å | |
| N26 | C27 | sing | 1.35Å | 1.45Å | |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | O30 | doub | 1.21Å | 1.19Å | |
| C22 | C31 | sing | 1.51Å | 1.53Å | |
| C31 | F32 | sing | 1.40Å | 1.36Å | |
| C31 | F33 | sing | 1.40Å | 1.36Å | |
| C31 | F34 | sing | 1.40Å | 1.37Å | |
| C01 | C35 | sing | 1.51Å | 1.53Å | |
| C18 | O36 | doub | 1.22Å | 1.18Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.1° | 119.7° |
| C02 | C01 | C06 | 120.1° | 120.1° |
| C01 | C02 | C07 | 120.8° | 120.1° |
| C02 | C01 | C35 | 119.0° | 119.9° |
| C02 | C03 | C04 | 118.7° | 119.7° |
| C03 | C02 | C07 | 118.1° | 120.1° |
| C02 | C03 | H031 | 120.7° | 120.1° |
| C03 | C04 | C05 | 121.3° | 119.8° |
| C03 | C04 | C18 | 116.8° | 120.1° |
| C04 | C03 | H031 | 120.6° | 120.2° |
| C04 | C05 | C06 | 119.3° | 120.2° |
| C05 | C04 | C18 | 121.9° | 120.1° |
| C04 | C05 | H051 | 120.3° | 119.9° |
| C05 | C06 | C01 | 119.5° | 120.3° |
| C06 | C05 | H051 | 120.4° | 119.9° |
| C05 | C06 | H061 | 120.3° | 119.8° |
| C06 | C01 | C35 | 120.8° | 120.0° |
| C01 | C06 | H061 | 120.3° | 119.9° |
| C02 | C07 | C08 | 177.8° | 180.0° |
| C07 | C08 | C09 | 173.7° | 180.0° |
| C08 | C09 | C10 | 123.3° | 126.7° |
| C08 | C09 | N13 | 129.0° | 126.7° |
| C09 | C10 | N11 | 106.5° | 108.2° |
| C10 | C09 | N13 | 107.7° | 106.6° |
| C09 | C10 | H101 | 126.8° | 125.9° |
| C10 | N11 | C12 | 108.5° | 109.6° |
| N11 | C10 | H101 | 126.7° | 125.9° |
| N11 | C12 | N13 | 110.0° | 108.6° |
| N11 | C12 | C14 | 128.4° | 132.4° |
| C12 | N13 | C09 | 107.4° | 107.0° |
| N13 | C12 | C14 | 121.6° | 119.0° |
| C12 | N13 | N17 | 121.3° | 120.2° |
| C09 | N13 | N17 | 131.4° | 132.8° |
| C12 | C14 | C15 | 117.1° | 119.2° |
| C12 | C14 | H141 | 121.5° | 120.3° |
| C14 | C15 | C16 | 117.7° | 120.2° |
| C14 | C15 | H151 | 121.1° | 119.9° |
| C15 | C14 | H141 | 121.4° | 120.5° |
| C15 | C16 | N17 | 121.0° | 120.8° |
| C16 | C15 | H151 | 121.1° | 119.9° |
| C15 | C16 | H161 | 119.5° | 119.6° |
| C16 | N17 | N13 | 121.3° | 120.6° |
| N17 | C16 | H161 | 119.5° | 119.5° |
| C04 | C18 | N19 | 118.8° | 120.0° |
| C04 | C18 | O36 | 118.9° | 120.0° |
| C18 | N19 | C20 | 122.8° | 120.0° |
| N19 | C18 | O36 | 122.2° | 120.0° |
| C18 | N19 | H191 | 118.6° | 120.0° |
| N19 | C20 | C21 | 122.1° | 120.0° |
| N19 | C20 | C25 | 117.6° | 120.0° |
| C20 | N19 | H191 | 118.6° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C21 | C20 | C25 | 120.3° | 120.0° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| C21 | C22 | C23 | 119.6° | 120.0° |
| C21 | C22 | C31 | 119.5° | 120.0° |
| C22 | C21 | H211 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C22 | C23 | N26 | 123.2° | 120.0° |
| C23 | C22 | C31 | 120.8° | 120.0° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C24 | C23 | N26 | 116.7° | 120.0° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | C20 | 120.0° | 120.0° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | H251 | 120.0° | 120.0° |
| C20 | C25 | H251 | 120.0° | 120.0° |
| C23 | N26 | C27 | 122.7° | 120.0° |
| C23 | N26 | H261 | 118.6° | 120.0° |
| N26 | C27 | C28 | 117.4° | 120.0° |
| N26 | C27 | O30 | 121.3° | 120.0° |
| C27 | N26 | H261 | 118.7° | 120.0° |
| C27 | C28 | C29 | 114.2° | 109.5° |
| C28 | C27 | O30 | 121.3° | 120.0° |
| C27 | C28 | H282 | 108.3° | 109.5° |
| C27 | C28 | H281 | 108.3° | 109.4° |
| C29 | C28 | H282 | 108.3° | 109.5° |
| C29 | C28 | H281 | 108.3° | 109.5° |
| C28 | C29 | H293 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| C28 | C29 | H291 | 109.4° | 109.5° |
| C22 | C31 | F32 | 109.3° | 109.4° |
| C22 | C31 | F33 | 109.6° | 109.4° |
| C22 | C31 | F34 | 110.5° | 109.5° |
| F32 | C31 | F33 | 109.7° | 109.5° |
| F32 | C31 | F34 | 109.1° | 109.5° |
| F33 | C31 | F34 | 108.7° | 109.5° |
| C01 | C35 | H353 | 109.5° | 109.4° |
| C01 | C35 | H352 | 109.5° | 109.5° |
| C01 | C35 | H351 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.4° | 109.5° |
| H293 | C29 | H292 | 109.4° | 109.4° |
| H293 | C29 | H291 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.4° |
| H353 | C35 | H352 | 109.4° | 109.5° |
| H353 | C35 | H351 | 109.5° | 109.4° |
| H352 | C35 | H351 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 179.7° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.6° |
| C02 | C01 | C06 | C35 | 180.0° | 179.7° |
| C01 | C02 | C07 | C08 | 140.1° | 158.4° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | C06 | H061 | 179.9° | 180.0° |
| C02 | C01 | C35 | H353 | 90.0° | 90.0° |
| C02 | C01 | C35 | H352 | 150.0° | 150.0° |
| C02 | C01 | C35 | H351 | 30.0° | 29.9° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.3° |
| C03 | C02 | C07 | C08 | 40.2° | 21.6° |
| C02 | C03 | C04 | C18 | 179.2° | 180.0° |
| C03 | C02 | C01 | C35 | 179.8° | 180.0° |
| C03 | C04 | C05 | C18 | 178.5° | 179.9° |
| C03 | C04 | C05 | C06 | 0.7° | 0.3° |
| C04 | C03 | C02 | C07 | 179.8° | 180.0° |
| C03 | C04 | C18 | N19 | 177.8° | 180.0° |
| C03 | C04 | C18 | O36 | 2.8° | 0.0° |
| C03 | C04 | C05 | H051 | 179.3° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.4° | 0.6° |
| C05 | C04 | C18 | N19 | 3.6° | 0.1° |
| C05 | C04 | C18 | O36 | 175.8° | 180.0° |
| C05 | C04 | C03 | H031 | 179.4° | 179.9° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| C05 | C06 | C01 | H061 | 180.0° | 179.4° |
| C06 | C05 | C04 | C18 | 179.3° | 179.8° |
| C05 | C06 | C01 | C35 | 179.9° | 179.7° |
| C06 | C01 | C02 | C07 | 179.5° | 179.8° |
| C01 | C06 | C05 | H051 | 179.6° | 179.8° |
| C06 | C01 | C35 | H353 | 90.0° | 90.3° |
| C06 | C01 | C35 | H352 | 30.0° | 29.7° |
| C06 | C01 | C35 | H351 | 150.0° | 149.8° |
| C02 | C07 | C08 | C09 | 49.2° | 48.6° |
| C07 | C02 | C01 | C35 | 0.5° | 0.1° |
| C07 | C02 | C03 | H031 | 0.2° | 0.0° |
| C07 | C08 | C09 | C10 | 6.6° | 27.0° |
| C07 | C08 | C09 | N13 | 175.0° | 153.1° |
| C08 | C09 | C10 | N13 | 178.7° | 180.0° |
| C08 | C09 | C10 | N11 | 179.0° | 179.9° |
| C08 | C09 | N13 | C12 | 179.0° | 179.8° |
| C08 | C09 | N13 | N17 | 0.8° | 0.3° |
| C08 | C09 | C10 | H101 | 0.9° | 0.3° |
| C09 | C10 | N11 | H101 | 180.0° | 179.7° |
| C09 | C10 | N11 | C12 | 0.2° | 0.3° |
| C10 | C09 | N13 | C12 | 0.4° | 0.2° |
| C10 | C09 | N13 | N17 | 179.4° | 179.7° |
| C10 | N11 | C12 | N13 | 0.1° | 0.4° |
| N11 | C10 | C09 | N13 | 0.3° | 0.0° |
| C10 | N11 | C12 | C14 | 179.9° | 180.0° |
| N11 | C12 | N13 | C14 | 179.9° | 179.6° |
| N11 | C12 | N13 | C09 | 0.3° | 0.4° |
| N11 | C12 | C14 | C15 | 179.8° | 179.5° |
| N11 | C12 | N13 | N17 | 179.5° | 180.0° |
| C12 | N11 | C10 | H101 | 179.8° | 180.0° |
| N11 | C12 | C14 | H141 | 0.2° | 0.5° |
| C12 | N13 | C09 | N17 | 179.8° | 179.5° |
| N13 | C12 | C14 | C15 | 0.3° | 0.0° |
| C12 | N13 | N17 | C16 | 0.5° | 0.0° |
| N13 | C12 | C14 | H141 | 179.7° | 180.0° |
| C09 | N13 | C12 | C14 | 179.7° | 180.0° |
| C09 | N13 | N17 | C16 | 179.7° | 179.5° |
| N13 | C09 | C10 | H101 | 179.7° | 179.7° |
| C12 | C14 | C15 | H141 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 0.1° | 0.8° |
| C14 | C12 | N13 | N17 | 0.5° | 0.4° |
| C12 | C14 | C15 | H151 | 179.9° | 179.6° |
| C14 | C15 | C16 | H151 | 180.0° | 178.8° |
| C14 | C15 | C16 | N17 | 0.1° | 1.2° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C16 | N17 | H161 | 180.0° | 178.8° |
| C15 | C16 | N17 | N13 | 0.3° | 0.7° |
| C16 | C15 | C14 | H141 | 179.9° | 179.2° |
| N17 | C16 | C15 | H151 | 179.9° | 180.0° |
| N13 | N17 | C16 | H161 | 179.7° | 179.6° |
| C04 | C18 | N19 | O36 | 179.3° | 179.9° |
| C04 | C18 | N19 | C20 | 178.9° | 175.4° |
| C18 | C04 | C03 | H031 | 0.8° | 0.0° |
| C18 | C04 | C05 | H051 | 0.7° | 0.1° |
| C04 | C18 | N19 | H191 | 1.1° | 4.7° |
| C18 | N19 | C20 | H191 | 180.0° | 179.9° |
| C18 | N19 | C20 | C21 | 44.7° | 145.0° |
| C18 | N19 | C20 | C25 | 135.1° | 35.4° |
| N19 | C20 | C21 | C25 | 179.8° | 179.7° |
| N19 | C20 | C21 | C22 | 180.0° | 179.7° |
| N19 | C20 | C25 | C24 | 180.0° | 179.7° |
| C20 | N19 | C18 | O36 | 0.4° | 4.6° |
| N19 | C20 | C21 | H211 | 0.0° | 0.4° |
| N19 | C20 | C25 | H251 | 0.0° | 0.3° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | C31 | 179.9° | 179.9° |
| C21 | C20 | C25 | H251 | 179.9° | 180.0° |
| C21 | C20 | N19 | H191 | 135.2° | 35.1° |
| C21 | C22 | C23 | C31 | 179.9° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C20 | C25 | 0.2° | 0.0° |
| C21 | C22 | C23 | N26 | 179.6° | 180.0° |
| C21 | C22 | C31 | F32 | 120.8° | 0.0° |
| C21 | C22 | C31 | F33 | 118.9° | 120.0° |
| C21 | C22 | C31 | F34 | 0.8° | 120.0° |
| C22 | C23 | C24 | N26 | 179.5° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | N26 | C27 | 90.3° | 145.2° |
| C23 | C22 | C31 | F32 | 59.0° | 180.0° |
| C23 | C22 | C31 | F33 | 61.2° | 60.1° |
| C23 | C22 | C31 | F34 | 179.1° | 59.9° |
| C23 | C22 | C21 | H211 | 180.0° | 179.9° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| C22 | C23 | N26 | H261 | 89.7° | 34.7° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.1° | 0.0° |
| C24 | C23 | N26 | C27 | 90.3° | 34.8° |
| C24 | C23 | C22 | C31 | 179.7° | 179.9° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C24 | C23 | N26 | H261 | 89.7° | 145.3° |
| C24 | C25 | C20 | H251 | 180.0° | 180.0° |
| C25 | C24 | C23 | N26 | 179.7° | 180.0° |
| C25 | C20 | C21 | H211 | 179.8° | 180.0° |
| C20 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C20 | N19 | H191 | 44.9° | 144.6° |
| C23 | N26 | C27 | H261 | 180.0° | 180.0° |
| C23 | N26 | C27 | C28 | 178.6° | 175.4° |
| C23 | N26 | C27 | O30 | 1.7° | 4.6° |
| N26 | C23 | C22 | C31 | 0.3° | 0.1° |
| N26 | C23 | C24 | H241 | 0.3° | 0.0° |
| N26 | C27 | C28 | O30 | 179.7° | 180.0° |
| N26 | C27 | C28 | C29 | 162.4° | 180.0° |
| N26 | C27 | C28 | H282 | 76.9° | 60.0° |
| N26 | C27 | C28 | H281 | 41.7° | 60.0° |
| C27 | C28 | C29 | H282 | 120.7° | 120.0° |
| C27 | C28 | C29 | H281 | 120.7° | 120.0° |
| C27 | C28 | H282 | H281 | 117.8° | 120.0° |
| C27 | C28 | C29 | H293 | 180.0° | 180.0° |
| C27 | C28 | C29 | H292 | 60.0° | 60.0° |
| C27 | C28 | C29 | H291 | 60.0° | 60.0° |
| C28 | C27 | N26 | H261 | 1.5° | 4.5° |
| C29 | C28 | C27 | O30 | 17.4° | 0.0° |
| C29 | C28 | H282 | H281 | 117.8° | 120.0° |
| C28 | C29 | H293 | H292 | 120.0° | 120.0° |
| C28 | C29 | H293 | H291 | 120.0° | 120.0° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| O30 | C27 | C28 | H282 | 103.3° | 120.0° |
| O30 | C27 | C28 | H281 | 138.1° | 120.0° |
| O30 | C27 | N26 | H261 | 178.3° | 175.5° |
| C22 | C31 | F32 | F33 | 120.2° | 119.9° |
| C22 | C31 | F32 | F34 | 120.9° | 120.0° |
| C22 | C31 | F33 | F34 | 120.8° | 120.0° |
| C31 | C22 | C21 | H211 | 0.1° | 0.0° |
| F32 | C31 | F33 | F34 | 119.2° | 120.0° |
| C35 | C01 | C06 | H061 | 0.1° | 0.3° |
| C01 | C35 | H353 | H352 | 120.0° | 120.0° |
| C01 | C35 | H353 | H351 | 120.0° | 120.0° |
| C01 | C35 | H352 | H351 | 120.0° | 120.1° |
| O36 | C18 | N19 | H191 | 179.6° | 175.4° |
| H151 | C15 | C14 | H141 | 0.1° | 0.4° |
| H151 | C15 | C16 | H161 | 0.1° | 1.2° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| H282 | C28 | C29 | H293 | 59.3° | 60.0° |
| H282 | C28 | C29 | H292 | 179.3° | 180.0° |
| H282 | C28 | C29 | H291 | 60.7° | 60.0° |
| H281 | C28 | C29 | H293 | 59.3° | 60.0° |
| H281 | C28 | C29 | H292 | 60.7° | 60.0° |
| H281 | C28 | C29 | H291 | 179.3° | 180.0° |
| H051 | C05 | C06 | H061 | 0.4° | 0.3° |
| H293 | C29 | H292 | H291 | 120.0° | 120.0° |
| H353 | C35 | H352 | H351 | 120.0° | 119.9° |
