A1H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.34Å | 1.28Å | Aromatic |
| C05 | N04 | sing | 1.36Å | 1.36Å | Aromatic |
| N07 | N08 | doub | 1.29Å | 1.43Å | Aromatic |
| C09 | C03 | doub | 1.35Å | 1.45Å | |
| C09 | N10 | sing | 1.37Å | 1.42Å | |
| N04 | N08 | sing | 1.29Å | 1.29Å | Aromatic |
| N04 | C03 | sing | 1.41Å | 1.47Å | |
| C03 | C02 | sing | 1.42Å | 1.45Å | |
| N10 | N11 | sing | 1.40Å | 1.45Å | |
| C02 | N11 | sing | 1.35Å | 1.43Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| N11 | C12 | sing | 1.39Å | 1.40Å | |
| N13 | C12 | sing | 1.33Å | 1.40Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| N15 | C16 | doub | 1.33Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.43Å | |
| N17 | C18 | sing | 1.47Å | 1.40Å | |
| N17 | C22 | sing | 1.47Å | 1.40Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C19 | O20 | sing | 1.43Å | 1.44Å | |
| C21 | O20 | sing | 1.43Å | 1.41Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | N07 | 108.0° | 106.5° |
| C06 | C05 | N04 | 107.5° | 106.1° |
| C06 | C05 | H051 | 126.2° | 127.0° |
| C05 | C06 | H061 | 126.0° | 126.8° |
| C06 | N07 | N08 | 108.0° | 109.0° |
| N07 | C06 | H061 | 126.0° | 126.7° |
| C05 | N04 | N08 | 108.6° | 108.1° |
| C05 | N04 | C03 | 126.1° | 126.0° |
| N04 | C05 | H051 | 126.2° | 127.0° |
| N07 | N08 | N04 | 107.9° | 110.3° |
| C03 | C09 | N10 | 107.5° | 108.4° |
| C09 | C03 | N04 | 124.8° | 126.0° |
| C09 | C03 | C02 | 108.0° | 107.9° |
| C03 | C09 | H091 | 126.2° | 125.8° |
| C09 | N10 | N11 | 108.9° | 108.2° |
| N10 | C09 | H091 | 126.3° | 125.8° |
| C09 | N10 | H101 | 109.6° | 125.9° |
| N08 | N04 | C03 | 125.4° | 125.9° |
| N04 | C03 | C02 | 127.2° | 126.0° |
| C03 | C02 | N11 | 107.8° | 107.6° |
| C03 | C02 | O01 | 126.1° | 126.2° |
| N10 | N11 | C02 | 107.8° | 107.9° |
| N10 | N11 | C12 | 124.5° | 126.1° |
| N11 | N10 | H101 | 109.6° | 125.9° |
| N11 | C02 | O01 | 126.1° | 126.2° |
| C02 | N11 | C12 | 127.7° | 126.0° |
| N11 | C12 | N13 | 120.2° | 120.5° |
| N11 | C12 | C23 | 119.8° | 120.5° |
| C12 | N13 | C14 | 120.4° | 120.9° |
| N13 | C12 | C23 | 119.9° | 119.0° |
| N13 | C14 | N15 | 121.7° | 121.9° |
| N13 | C14 | H141 | 119.1° | 119.0° |
| C12 | C23 | C16 | 117.3° | 118.3° |
| C12 | C23 | H231 | 121.4° | 120.9° |
| C14 | N15 | C16 | 122.0° | 120.9° |
| N15 | C14 | H141 | 119.2° | 119.0° |
| C23 | C16 | N15 | 118.7° | 119.0° |
| C23 | C16 | N17 | 120.1° | 120.5° |
| C16 | C23 | H231 | 121.4° | 120.8° |
| N15 | C16 | N17 | 121.1° | 120.5° |
| C16 | N17 | C18 | 118.7° | 111.0° |
| C16 | N17 | C22 | 118.2° | 111.0° |
| C18 | N17 | C22 | 112.5° | 110.7° |
| N17 | C18 | C19 | 111.7° | 109.2° |
| N17 | C18 | H182 | 108.9° | 109.5° |
| N17 | C18 | H181 | 108.9° | 109.5° |
| N17 | C22 | C21 | 113.1° | 109.3° |
| N17 | C22 | H221 | 108.6° | 109.5° |
| N17 | C22 | H222 | 108.6° | 109.5° |
| C18 | C19 | O20 | 113.9° | 109.3° |
| C19 | C18 | H182 | 108.9° | 109.5° |
| C19 | C18 | H181 | 108.9° | 109.5° |
| C18 | C19 | H191 | 108.3° | 109.5° |
| C18 | C19 | H192 | 108.4° | 109.5° |
| C22 | C21 | O20 | 114.3° | 109.2° |
| C22 | C21 | H212 | 108.3° | 109.5° |
| C22 | C21 | H211 | 108.3° | 109.6° |
| C21 | C22 | H221 | 108.6° | 109.5° |
| C21 | C22 | H222 | 108.5° | 109.5° |
| C19 | O20 | C21 | 116.1° | 113.7° |
| O20 | C19 | H191 | 108.4° | 109.5° |
| O20 | C19 | H192 | 108.3° | 109.5° |
| O20 | C21 | H212 | 108.3° | 109.5° |
| O20 | C21 | H211 | 108.2° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.6° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | N07 | H061 | 180.0° | 180.0° |
| C06 | C05 | N04 | H051 | 180.0° | 180.0° |
| C05 | C06 | N07 | N08 | 0.1° | 0.0° |
| C06 | C05 | N04 | N08 | 0.3° | 0.0° |
| C06 | C05 | N04 | C03 | 179.6° | 179.7° |
| N07 | C06 | C05 | N04 | 0.2° | 0.0° |
| C06 | N07 | N08 | N04 | 0.1° | 0.0° |
| N07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C05 | N04 | N08 | N07 | 0.3° | 0.0° |
| C05 | N04 | C03 | C09 | 55.5° | 0.4° |
| C05 | N04 | N08 | C03 | 179.3° | 179.7° |
| C05 | N04 | C03 | C02 | 124.9° | 179.7° |
| N04 | C05 | C06 | H061 | 179.8° | 180.0° |
| N07 | N08 | N04 | C03 | 179.6° | 179.7° |
| N08 | N07 | C06 | H061 | 179.9° | 180.0° |
| C03 | C09 | N10 | H091 | 180.0° | 179.9° |
| C09 | C03 | N04 | N08 | 123.6° | 180.0° |
| C09 | C03 | N04 | C02 | 179.5° | 179.9° |
| C03 | C09 | N10 | N11 | 0.1° | 0.0° |
| C09 | C03 | C02 | N11 | 0.1° | 0.0° |
| C09 | C03 | C02 | O01 | 179.9° | 179.7° |
| C03 | C09 | N10 | H101 | 120.0° | 180.0° |
| N10 | C09 | C03 | N04 | 179.6° | 180.0° |
| N10 | C09 | C03 | C02 | 0.0° | 0.0° |
| C09 | N10 | N11 | H101 | 119.9° | 180.0° |
| C09 | N10 | N11 | C02 | 0.1° | 0.0° |
| C09 | N10 | N11 | C12 | 179.7° | 179.7° |
| N08 | N04 | C03 | C02 | 55.9° | 0.1° |
| N08 | N04 | C05 | H051 | 179.7° | 180.0° |
| N04 | C03 | C02 | N11 | 179.7° | 180.0° |
| N04 | C03 | C02 | O01 | 0.3° | 0.2° |
| C03 | N04 | C05 | H051 | 0.4° | 0.3° |
| N04 | C03 | C09 | H091 | 0.4° | 0.1° |
| C03 | C02 | N11 | N10 | 0.1° | 0.0° |
| C03 | C02 | N11 | O01 | 179.9° | 179.8° |
| C03 | C02 | N11 | C12 | 179.6° | 179.8° |
| C02 | C03 | C09 | H091 | 180.0° | 180.0° |
| N10 | N11 | C02 | C12 | 179.5° | 179.8° |
| N10 | N11 | C02 | O01 | 179.8° | 179.8° |
| N10 | N11 | C12 | N13 | 7.5° | 180.0° |
| N10 | N11 | C12 | C23 | 173.2° | 0.2° |
| N11 | N10 | C09 | H091 | 179.9° | 180.0° |
| C02 | N11 | C12 | N13 | 171.9° | 0.3° |
| C02 | N11 | C12 | C23 | 7.4° | 180.0° |
| C02 | N11 | N10 | H101 | 120.1° | 180.0° |
| O01 | C02 | N11 | C12 | 0.3° | 0.0° |
| N11 | C12 | N13 | C23 | 179.3° | 179.8° |
| N11 | C12 | N13 | C14 | 180.0° | 180.0° |
| N11 | C12 | C23 | C16 | 179.9° | 179.7° |
| C12 | N11 | N10 | H101 | 60.4° | 0.2° |
| N11 | C12 | C23 | H231 | 0.1° | 0.1° |
| C12 | N13 | C14 | N15 | 0.5° | 0.0° |
| N13 | C12 | C23 | C16 | 0.6° | 0.5° |
| C12 | N13 | C14 | H141 | 179.5° | 179.9° |
| N13 | C12 | C23 | H231 | 179.4° | 179.6° |
| C14 | N13 | C12 | C23 | 0.7° | 0.3° |
| N13 | C14 | N15 | H141 | 180.0° | 180.0° |
| N13 | C14 | N15 | C16 | 0.2° | 0.0° |
| C12 | C23 | C16 | H231 | 180.0° | 179.8° |
| C12 | C23 | C16 | N15 | 0.3° | 0.5° |
| C12 | C23 | C16 | N17 | 179.9° | 179.8° |
| C14 | N15 | C16 | C23 | 0.1° | 0.3° |
| C14 | N15 | C16 | N17 | 179.9° | 180.0° |
| C23 | C16 | N15 | N17 | 179.8° | 179.7° |
| C23 | C16 | N17 | C18 | 112.8° | 179.7° |
| C23 | C16 | N17 | C22 | 29.3° | 56.7° |
| N15 | C16 | N17 | C18 | 67.4° | 0.0° |
| N15 | C16 | N17 | C22 | 150.5° | 123.6° |
| C16 | N15 | C14 | H141 | 179.8° | 180.0° |
| N15 | C16 | C23 | H231 | 179.7° | 179.7° |
| C16 | N17 | C18 | C22 | 144.1° | 123.8° |
| C16 | N17 | C18 | C19 | 159.2° | 177.6° |
| C16 | N17 | C22 | C21 | 161.2° | 177.6° |
| C16 | N17 | C18 | H182 | 80.5° | 62.5° |
| C16 | N17 | C18 | H181 | 38.9° | 57.7° |
| C16 | N17 | C22 | H221 | 40.7° | 57.7° |
| C16 | N17 | C22 | H222 | 78.3° | 62.4° |
| N17 | C16 | C23 | H231 | 0.1° | 0.1° |
| N17 | C18 | C19 | H182 | 120.3° | 119.9° |
| N17 | C18 | C19 | H181 | 120.3° | 120.0° |
| C18 | N17 | C22 | C21 | 54.5° | 58.6° |
| N17 | C18 | C19 | O20 | 49.3° | 56.8° |
| N17 | C18 | H182 | H181 | 119.0° | 120.1° |
| N17 | C18 | C19 | H191 | 169.9° | 176.8° |
| N17 | C18 | C19 | H192 | 71.3° | 63.2° |
| C18 | N17 | C22 | H221 | 175.0° | 178.5° |
| C18 | N17 | C22 | H222 | 66.1° | 61.4° |
| C22 | N17 | C18 | C19 | 56.7° | 58.6° |
| N17 | C22 | C21 | H221 | 120.5° | 119.9° |
| N17 | C22 | C21 | H222 | 120.5° | 120.0° |
| N17 | C22 | C21 | O20 | 44.7° | 56.9° |
| C22 | N17 | C18 | H182 | 63.6° | 61.3° |
| C22 | N17 | C18 | H181 | 177.0° | 178.5° |
| N17 | C22 | C21 | H212 | 76.1° | 176.8° |
| N17 | C22 | C21 | H211 | 165.4° | 63.1° |
| N17 | C22 | H221 | H222 | 118.4° | 120.1° |
| C18 | C19 | O20 | H191 | 120.6° | 120.0° |
| C18 | C19 | O20 | H192 | 120.7° | 120.0° |
| C18 | C19 | O20 | C21 | 40.8° | 58.7° |
| C19 | C18 | H182 | H181 | 119.0° | 120.1° |
| C18 | C19 | H191 | H192 | 118.0° | 120.1° |
| C22 | C21 | O20 | C19 | 38.2° | 58.7° |
| C22 | C21 | O20 | H212 | 120.7° | 120.0° |
| C22 | C21 | O20 | H211 | 120.7° | 120.0° |
| C22 | C21 | H212 | H211 | 117.8° | 120.2° |
| C21 | C22 | H221 | H222 | 118.3° | 120.1° |
| O20 | C19 | C18 | H182 | 71.0° | 63.0° |
| O20 | C19 | C18 | H181 | 169.6° | 176.8° |
| O20 | C19 | H191 | H192 | 118.0° | 120.1° |
| C19 | O20 | C21 | H212 | 82.5° | 178.6° |
| C19 | O20 | C21 | H211 | 158.9° | 61.3° |
| C21 | O20 | C19 | H191 | 161.5° | 178.6° |
| C21 | O20 | C19 | H192 | 79.8° | 61.3° |
| O20 | C21 | H212 | H211 | 117.8° | 120.1° |
| O20 | C21 | C22 | H221 | 165.2° | 176.8° |
| O20 | C21 | C22 | H222 | 75.9° | 63.1° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H091 | C09 | N10 | H101 | 60.0° | 0.0° |
| H182 | C18 | C19 | H191 | 49.6° | 56.9° |
| H182 | C18 | C19 | H192 | 168.3° | 177.0° |
| H181 | C18 | C19 | H191 | 69.7° | 63.3° |
| H181 | C18 | C19 | H192 | 49.0° | 56.8° |
| H212 | C21 | C22 | H221 | 44.5° | 63.3° |
| H212 | C21 | C22 | H222 | 163.4° | 56.8° |
| H211 | C21 | C22 | H221 | 74.1° | 56.8° |
| H211 | C21 | C22 | H222 | 44.8° | 176.9° |
