A1H43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| N08 | C09 | doub | 1.31Å | 1.36Å | |
| C09 | N10 | sing | 1.37Å | 1.36Å | |
| C07 | N10 | sing | 1.35Å | 1.33Å | |
| C05 | N08 | sing | 1.35Å | 1.34Å | |
| C07 | C06 | sing | 1.47Å | 1.38Å | |
| C07 | O11 | doub | 1.22Å | 1.23Å | |
| C04 | N12 | sing | 1.40Å | 1.44Å | |
| C09 | C13 | sing | 1.48Å | 1.54Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.58Å | |
| N12 | C20 | sing | 1.35Å | 1.43Å | |
| C20 | O21 | doub | 1.21Å | 1.18Å | |
| C22 | C20 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | O24 | sing | 1.43Å | 1.39Å | |
| C23 | O25 | sing | 1.43Å | 1.40Å | |
| C19 | C26 | sing | 1.53Å | 1.50Å | |
| C19 | C27 | sing | 1.53Å | 1.52Å | |
| C19 | C28 | sing | 1.53Å | 1.52Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å | |
| O25 | H251 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 122.1° | 120.7° |
| C02 | C01 | C06 | 119.8° | 119.7° |
| C02 | C01 | H011 | 120.1° | 120.2° |
| C01 | C02 | H021 | 118.9° | 119.7° |
| C02 | C03 | C04 | 117.6° | 120.7° |
| C03 | C02 | H021 | 119.0° | 119.6° |
| C02 | C03 | H031 | 121.2° | 119.7° |
| C03 | C04 | C05 | 121.1° | 119.6° |
| C03 | C04 | N12 | 125.3° | 120.2° |
| C04 | C03 | H031 | 121.2° | 119.6° |
| C04 | C05 | C06 | 121.8° | 119.2° |
| C04 | C05 | N08 | 116.8° | 121.5° |
| C05 | C04 | N12 | 113.6° | 120.2° |
| C05 | C06 | C01 | 117.6° | 120.1° |
| C06 | C05 | N08 | 121.4° | 119.2° |
| C05 | C06 | C07 | 119.4° | 118.2° |
| C01 | C06 | C07 | 123.0° | 121.8° |
| C06 | C01 | H011 | 120.1° | 120.1° |
| N08 | C09 | N10 | 120.2° | 123.1° |
| C09 | N08 | C05 | 118.4° | 121.7° |
| N08 | C09 | C13 | 118.6° | 118.4° |
| C09 | N10 | C07 | 122.5° | 120.4° |
| N10 | C09 | C13 | 121.2° | 118.5° |
| C09 | N10 | H101 | 118.8° | 119.8° |
| N10 | C07 | C06 | 117.9° | 117.5° |
| N10 | C07 | O11 | 117.0° | 121.3° |
| C07 | N10 | H101 | 118.7° | 119.8° |
| C06 | C07 | O11 | 125.1° | 121.3° |
| C04 | N12 | C20 | 127.4° | 120.0° |
| C04 | N12 | H121 | 116.3° | 120.0° |
| C09 | C13 | C14 | 119.7° | 120.2° |
| C09 | C13 | C15 | 119.6° | 120.2° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C16 | C15 | C13 | 119.6° | 119.9° |
| C16 | C15 | H151 | 120.2° | 120.0° |
| C15 | C16 | H161 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.3° |
| C16 | C17 | C19 | 119.2° | 119.9° |
| C17 | C16 | H161 | 120.2° | 119.9° |
| C17 | C18 | C14 | 120.5° | 120.1° |
| C18 | C17 | C19 | 120.7° | 119.9° |
| C17 | C18 | H181 | 119.8° | 119.9° |
| C18 | C14 | C13 | 119.8° | 119.9° |
| C18 | C14 | H141 | 120.1° | 120.1° |
| C14 | C18 | H181 | 119.8° | 120.0° |
| C14 | C13 | C15 | 120.3° | 119.7° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C13 | C15 | H151 | 120.1° | 120.1° |
| C17 | C19 | C26 | 111.6° | 109.5° |
| C17 | C19 | C27 | 108.6° | 109.5° |
| C17 | C19 | C28 | 107.9° | 109.5° |
| N12 | C20 | O21 | 120.6° | 120.0° |
| N12 | C20 | C22 | 112.6° | 120.0° |
| C20 | N12 | H121 | 116.3° | 120.0° |
| O21 | C20 | C22 | 126.7° | 120.0° |
| C20 | C22 | C23 | 111.4° | 109.5° |
| C20 | C22 | O24 | 106.8° | 109.5° |
| C20 | C22 | H221 | 107.1° | 109.4° |
| C23 | C22 | O24 | 115.1° | 109.5° |
| C22 | C23 | O25 | 108.0° | 109.5° |
| C23 | C22 | H221 | 107.3° | 109.5° |
| C22 | C23 | H231 | 109.8° | 109.5° |
| C22 | C23 | H232 | 109.8° | 109.5° |
| O24 | C22 | H221 | 108.9° | 109.5° |
| C22 | O24 | H241 | 109.5° | 114.0° |
| O25 | C23 | H231 | 109.8° | 109.4° |
| O25 | C23 | H232 | 109.8° | 109.5° |
| C23 | O25 | H251 | 109.5° | 114.0° |
| C26 | C19 | C27 | 108.4° | 109.4° |
| C26 | C19 | C28 | 112.6° | 109.5° |
| C19 | C26 | H262 | 109.5° | 109.5° |
| C19 | C26 | H263 | 109.5° | 109.5° |
| C19 | C26 | H261 | 109.5° | 109.5° |
| C27 | C19 | C28 | 107.6° | 109.5° |
| C19 | C27 | H271 | 109.5° | 109.4° |
| C19 | C27 | H273 | 109.5° | 109.5° |
| C19 | C27 | H272 | 109.5° | 109.4° |
| C19 | C28 | H283 | 109.5° | 109.5° |
| C19 | C28 | H282 | 109.5° | 109.5° |
| C19 | C28 | H281 | 109.4° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.4° |
| H263 | C26 | H261 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.4° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.4° | 109.5° |
| H283 | C28 | H282 | 109.5° | 109.4° |
| H283 | C28 | H281 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C02 | C01 | C06 | C05 | 1.1° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.8° |
| C02 | C01 | C06 | C07 | 177.2° | 180.0° |
| C01 | C02 | C03 | H031 | 179.7° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.9° | 0.0° |
| C03 | C02 | C01 | C06 | 1.3° | 0.1° |
| C02 | C03 | C04 | N12 | 179.0° | 180.0° |
| C03 | C02 | C01 | H011 | 178.7° | 179.7° |
| C03 | C04 | C05 | N12 | 179.8° | 179.9° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C03 | C04 | C05 | N08 | 179.7° | 180.0° |
| C03 | C04 | N12 | C20 | 7.4° | 34.7° |
| C04 | C03 | C02 | H021 | 179.7° | 180.0° |
| C03 | C04 | N12 | H121 | 172.6° | 145.3° |
| C04 | C05 | C06 | N08 | 178.6° | 180.0° |
| C04 | C05 | C06 | C01 | 0.0° | 0.0° |
| C04 | C05 | N08 | C09 | 178.3° | 179.9° |
| C04 | C05 | C06 | C07 | 178.4° | 180.0° |
| C05 | C04 | N12 | C20 | 172.7° | 145.2° |
| C05 | C04 | C03 | H031 | 179.2° | 180.0° |
| C05 | C04 | N12 | H121 | 7.3° | 34.7° |
| C05 | C06 | C01 | C07 | 178.3° | 180.0° |
| C06 | C05 | N08 | C09 | 0.4° | 0.0° |
| C05 | C06 | C07 | N10 | 4.0° | 0.0° |
| C05 | C06 | C07 | O11 | 176.3° | 180.0° |
| C06 | C05 | C04 | N12 | 178.8° | 180.0° |
| C05 | C06 | C01 | H011 | 178.8° | 179.7° |
| C01 | C06 | C07 | N10 | 177.6° | 180.0° |
| C01 | C06 | C05 | N08 | 178.6° | 180.0° |
| C01 | C06 | C07 | O11 | 2.0° | 0.0° |
| C06 | C01 | C02 | H021 | 178.7° | 180.0° |
| N08 | C09 | N10 | C13 | 179.7° | 179.9° |
| N08 | C09 | N10 | C07 | 1.6° | 0.1° |
| N08 | C09 | C13 | C14 | 6.6° | 179.7° |
| N08 | C09 | C13 | C15 | 166.3° | 0.1° |
| N08 | C09 | N10 | H101 | 178.4° | 180.0° |
| C09 | N10 | C07 | H101 | 180.0° | 180.0° |
| N10 | C09 | N08 | C05 | 2.7° | 0.1° |
| C09 | N10 | C07 | C06 | 1.8° | 0.0° |
| C09 | N10 | C07 | O11 | 178.5° | 179.9° |
| N10 | C09 | C13 | C14 | 173.1° | 0.2° |
| N10 | C09 | C13 | C15 | 14.0° | 180.0° |
| N10 | C07 | C06 | O11 | 179.7° | 180.0° |
| C07 | N10 | C09 | C13 | 178.7° | 180.0° |
| N08 | C05 | C06 | C07 | 3.0° | 0.0° |
| N08 | C05 | C04 | N12 | 0.1° | 0.1° |
| C05 | N08 | C09 | C13 | 177.5° | 180.0° |
| C07 | C06 | C01 | H011 | 2.8° | 0.2° |
| C06 | C07 | N10 | H101 | 178.2° | 180.0° |
| O11 | C07 | N10 | H101 | 1.5° | 0.0° |
| C04 | N12 | C20 | H121 | 180.0° | 180.0° |
| C04 | N12 | C20 | O21 | 0.8° | 4.5° |
| C04 | N12 | C20 | C22 | 177.0° | 175.5° |
| N12 | C04 | C03 | H031 | 1.0° | 0.0° |
| C09 | C13 | C15 | C16 | 176.8° | 179.7° |
| C09 | C13 | C14 | C18 | 176.4° | 179.8° |
| C09 | C13 | C14 | C15 | 172.9° | 179.8° |
| C09 | C13 | C14 | H141 | 3.6° | 0.3° |
| C09 | C13 | C15 | H151 | 3.2° | 0.2° |
| C13 | C09 | N10 | H101 | 1.4° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C16 | C15 | C13 | C14 | 3.9° | 0.1° |
| C16 | C15 | C13 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 178.5° | 180.0° |
| C16 | C17 | C18 | C19 | 179.2° | 179.9° |
| C16 | C17 | C18 | C14 | 1.2° | 0.1° |
| C17 | C16 | C15 | C13 | 1.8° | 0.1° |
| C16 | C17 | C19 | C26 | 175.7° | 60.1° |
| C16 | C17 | C19 | C27 | 64.8° | 180.0° |
| C16 | C17 | C19 | C28 | 51.6° | 60.0° |
| C17 | C16 | C15 | H151 | 178.2° | 180.0° |
| C16 | C17 | C18 | H181 | 178.8° | 180.0° |
| C17 | C18 | C14 | H181 | 180.0° | 180.0° |
| C17 | C18 | C14 | C13 | 0.9° | 0.0° |
| C18 | C17 | C19 | C26 | 5.0° | 120.0° |
| C18 | C17 | C19 | C27 | 114.4° | 0.1° |
| C18 | C17 | C19 | C28 | 129.2° | 119.9° |
| C17 | C18 | C14 | H141 | 179.1° | 179.9° |
| C18 | C17 | C16 | H161 | 179.3° | 180.0° |
| C18 | C14 | C13 | H141 | 180.0° | 180.0° |
| C18 | C14 | C13 | C15 | 3.5° | 0.0° |
| C14 | C18 | C17 | C19 | 178.0° | 180.0° |
| C14 | C13 | C15 | H151 | 176.1° | 180.0° |
| C13 | C14 | C18 | H181 | 179.1° | 180.0° |
| C15 | C13 | C14 | H141 | 176.5° | 179.9° |
| C13 | C15 | C16 | H161 | 178.2° | 180.0° |
| C17 | C19 | C26 | C27 | 119.5° | 120.0° |
| C17 | C19 | C26 | C28 | 121.5° | 120.0° |
| C17 | C19 | C27 | C28 | 116.6° | 120.0° |
| C19 | C17 | C16 | H161 | 1.5° | 0.1° |
| C19 | C17 | C18 | H181 | 2.0° | 0.1° |
| C17 | C19 | C26 | H262 | 180.0° | 59.9° |
| C17 | C19 | C26 | H263 | 60.0° | 180.0° |
| C17 | C19 | C26 | H261 | 60.0° | 60.0° |
| C17 | C19 | C27 | H271 | 180.0° | 60.0° |
| C17 | C19 | C27 | H273 | 60.0° | 180.0° |
| C17 | C19 | C27 | H272 | 60.0° | 60.0° |
| C17 | C19 | C28 | H283 | 180.0° | 60.0° |
| C17 | C19 | C28 | H282 | 60.0° | 180.0° |
| C17 | C19 | C28 | H281 | 60.0° | 60.0° |
| N12 | C20 | O21 | C22 | 177.6° | 180.0° |
| N12 | C20 | C22 | C23 | 178.8° | 65.0° |
| N12 | C20 | C22 | O24 | 54.7° | 175.0° |
| N12 | C20 | C22 | H221 | 61.8° | 55.0° |
| O21 | C20 | C22 | C23 | 1.1° | 115.0° |
| O21 | C20 | C22 | O24 | 127.6° | 5.0° |
| O21 | C20 | N12 | H121 | 179.2° | 175.5° |
| O21 | C20 | C22 | H221 | 115.9° | 125.0° |
| C20 | C22 | C23 | O24 | 121.8° | 120.0° |
| C20 | C22 | C23 | H221 | 116.8° | 120.0° |
| C20 | C22 | O24 | H221 | 115.3° | 120.0° |
| C20 | C22 | C23 | O25 | 178.8° | 175.0° |
| C22 | C20 | N12 | H121 | 2.9° | 4.4° |
| C20 | C22 | C23 | H231 | 59.0° | 65.1° |
| C20 | C22 | C23 | H232 | 61.4° | 55.0° |
| C20 | C22 | O24 | H241 | 180.0° | 60.0° |
| C23 | C22 | O24 | H221 | 120.5° | 120.0° |
| C22 | C23 | O25 | H231 | 119.8° | 120.0° |
| C22 | C23 | O25 | H232 | 119.8° | 120.0° |
| C22 | C23 | H231 | H232 | 120.7° | 120.0° |
| C23 | C22 | O24 | H241 | 55.7° | 60.0° |
| C22 | C23 | O25 | H251 | 180.0° | 180.0° |
| O24 | C22 | C23 | O25 | 57.0° | 65.0° |
| O24 | C22 | C23 | H231 | 62.8° | 55.0° |
| O24 | C22 | C23 | H232 | 176.8° | 175.0° |
| O25 | C23 | C22 | H221 | 64.3° | 55.0° |
| O25 | C23 | H231 | H232 | 120.6° | 120.0° |
| C26 | C19 | C27 | C28 | 122.0° | 120.0° |
| C19 | C26 | H262 | H263 | 120.0° | 120.0° |
| C19 | C26 | H262 | H261 | 120.0° | 120.0° |
| C19 | C26 | H263 | H261 | 120.0° | 120.0° |
| C26 | C19 | C27 | H271 | 58.6° | 180.0° |
| C26 | C19 | C27 | H273 | 178.6° | 60.0° |
| C26 | C19 | C27 | H272 | 61.4° | 60.0° |
| C26 | C19 | C28 | H283 | 56.4° | 60.0° |
| C26 | C19 | C28 | H282 | 63.6° | 60.0° |
| C26 | C19 | C28 | H281 | 176.4° | 180.0° |
| C27 | C19 | C26 | H262 | 60.5° | 60.1° |
| C27 | C19 | C26 | H263 | 59.5° | 60.0° |
| C27 | C19 | C26 | H261 | 179.5° | 180.0° |
| C19 | C27 | H271 | H273 | 120.0° | 120.0° |
| C19 | C27 | H271 | H272 | 120.0° | 119.9° |
| C19 | C27 | H273 | H272 | 120.0° | 120.0° |
| C27 | C19 | C28 | H283 | 63.0° | 179.9° |
| C27 | C19 | C28 | H282 | 177.0° | 60.0° |
| C27 | C19 | C28 | H281 | 57.0° | 60.0° |
| C28 | C19 | C26 | H262 | 58.5° | 180.0° |
| C28 | C19 | C26 | H263 | 178.5° | 60.0° |
| C28 | C19 | C26 | H261 | 61.5° | 60.0° |
| C28 | C19 | C27 | H271 | 63.4° | 60.0° |
| C28 | C19 | C27 | H273 | 56.6° | 60.0° |
| C28 | C19 | C27 | H272 | 176.6° | 180.0° |
| C19 | C28 | H283 | H282 | 120.0° | 120.0° |
| C19 | C28 | H283 | H281 | 120.0° | 120.1° |
| C19 | C28 | H282 | H281 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 1.3° | 0.3° |
| H021 | C02 | C03 | H031 | 0.3° | 0.0° |
| H141 | C14 | C18 | H181 | 0.9° | 0.0° |
| H151 | C15 | C16 | H161 | 1.8° | 0.0° |
| H221 | C22 | C23 | H231 | 175.9° | 175.0° |
| H221 | C22 | C23 | H232 | 55.4° | 65.0° |
| H221 | C22 | O24 | H241 | 64.7° | 180.0° |
| H231 | C23 | O25 | H251 | 60.2° | 60.0° |
| H232 | C23 | O25 | H251 | 60.2° | 60.0° |
| H262 | C26 | H263 | H261 | 120.0° | 120.0° |
| H271 | C27 | H273 | H272 | 120.0° | 120.0° |
| H283 | C28 | H282 | H281 | 120.0° | 120.0° |
