A1H44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.36Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.35Å | Aromatic |
| N07 | C08 | doub | 1.31Å | 1.35Å | |
| C08 | N09 | sing | 1.37Å | 1.35Å | |
| N09 | C10 | sing | 1.35Å | 1.33Å | |
| C05 | N07 | sing | 1.35Å | 1.31Å | |
| C06 | C10 | sing | 1.47Å | 1.38Å | |
| C08 | C11 | sing | 1.48Å | 1.53Å | |
| C10 | O12 | doub | 1.22Å | 1.20Å | |
| C04 | N13 | sing | 1.40Å | 1.43Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | C21 | sing | 1.53Å | 1.49Å | |
| C19 | C22 | sing | 1.53Å | 1.51Å | |
| N13 | C23 | sing | 1.35Å | 1.46Å | |
| C23 | O24 | doub | 1.21Å | 1.18Å | |
| C25 | C23 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C26 | O27 | sing | 1.43Å | 1.40Å | |
| C25 | O28 | sing | 1.43Å | 1.40Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O27 | H271 | sing | 0.97Å | 0.95Å | |
| O28 | H281 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 121.6° | 119.7° |
| C01 | C02 | C03 | 121.2° | 120.6° |
| C02 | C01 | H011 | 119.2° | 120.2° |
| C01 | C02 | H021 | 119.4° | 119.7° |
| C01 | C06 | C05 | 116.5° | 120.1° |
| C01 | C06 | C10 | 122.5° | 121.8° |
| C06 | C01 | H011 | 119.2° | 120.1° |
| C02 | C03 | C04 | 117.4° | 120.8° |
| C03 | C02 | H021 | 119.4° | 119.7° |
| C02 | C03 | H031 | 121.3° | 119.6° |
| C03 | C04 | C05 | 121.1° | 119.5° |
| C03 | C04 | N13 | 123.6° | 120.3° |
| C04 | C03 | H031 | 121.3° | 119.6° |
| C04 | C05 | C06 | 122.1° | 119.2° |
| C04 | C05 | N07 | 118.4° | 121.5° |
| C05 | C04 | N13 | 115.1° | 120.2° |
| C06 | C05 | N07 | 119.5° | 119.3° |
| C05 | C06 | C10 | 121.0° | 118.1° |
| N07 | C08 | N09 | 121.7° | 123.0° |
| C08 | N07 | C05 | 119.9° | 121.7° |
| N07 | C08 | C11 | 116.8° | 118.5° |
| C08 | N09 | C10 | 119.4° | 120.4° |
| N09 | C08 | C11 | 121.5° | 118.5° |
| C08 | N09 | H091 | 120.3° | 119.8° |
| N09 | C10 | C06 | 118.6° | 117.5° |
| N09 | C10 | O12 | 118.2° | 121.2° |
| C10 | N09 | H091 | 120.3° | 119.8° |
| C06 | C10 | O12 | 123.2° | 121.3° |
| C08 | C11 | C14 | 118.1° | 120.1° |
| C08 | C11 | C18 | 119.8° | 120.2° |
| C04 | N13 | C23 | 124.3° | 120.0° |
| C04 | N13 | H131 | 117.8° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C15 | C14 | C11 | 118.5° | 119.9° |
| C15 | C14 | H141 | 120.8° | 120.1° |
| C14 | C15 | H151 | 119.9° | 119.9° |
| C15 | C16 | C17 | 121.1° | 120.3° |
| C15 | C16 | C19 | 119.2° | 119.8° |
| C16 | C15 | H151 | 120.0° | 119.9° |
| C16 | C17 | C18 | 118.9° | 120.1° |
| C17 | C16 | C19 | 119.6° | 119.8° |
| C16 | C17 | H171 | 120.5° | 119.9° |
| C17 | C18 | C11 | 119.5° | 119.9° |
| C18 | C17 | H171 | 120.6° | 120.0° |
| C17 | C18 | H181 | 120.2° | 120.1° |
| C14 | C11 | C18 | 121.6° | 119.7° |
| C11 | C14 | H141 | 120.8° | 120.1° |
| C11 | C18 | H181 | 120.2° | 120.0° |
| C16 | C19 | C20 | 107.0° | 109.5° |
| C16 | C19 | C21 | 111.5° | 109.5° |
| C16 | C19 | C22 | 112.6° | 109.4° |
| C20 | C19 | C21 | 106.0° | 109.5° |
| C20 | C19 | C22 | 109.2° | 109.4° |
| C19 | C20 | H202 | 109.5° | 109.4° |
| C19 | C20 | H201 | 109.4° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C21 | C19 | C22 | 110.3° | 109.5° |
| C19 | C21 | H211 | 109.5° | 109.4° |
| C19 | C21 | H212 | 109.5° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.4° |
| C19 | C22 | H223 | 109.5° | 109.5° |
| C19 | C22 | H222 | 109.5° | 109.4° |
| C19 | C22 | H221 | 109.5° | 109.5° |
| N13 | C23 | O24 | 123.9° | 120.0° |
| N13 | C23 | C25 | 117.2° | 120.0° |
| C23 | N13 | H131 | 117.9° | 120.0° |
| O24 | C23 | C25 | 118.9° | 120.0° |
| C23 | C25 | C26 | 110.7° | 109.4° |
| C23 | C25 | O28 | 110.2° | 109.5° |
| C23 | C25 | H251 | 108.9° | 109.5° |
| C25 | C26 | O27 | 103.9° | 109.4° |
| C26 | C25 | O28 | 107.7° | 109.5° |
| C26 | C25 | H251 | 108.9° | 109.5° |
| C25 | C26 | H261 | 110.9° | 109.5° |
| C25 | C26 | H262 | 110.9° | 109.4° |
| O27 | C26 | H261 | 110.9° | 109.5° |
| O27 | C26 | H262 | 110.9° | 109.5° |
| C26 | O27 | H271 | 109.5° | 114.0° |
| O28 | C25 | H251 | 110.4° | 109.5° |
| C25 | O28 | H281 | 109.5° | 114.0° |
| H202 | C20 | H201 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.4° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H011 | 180.0° | 180.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.9° | 0.0° |
| C02 | C01 | C06 | C05 | 1.1° | 0.0° |
| C02 | C01 | C06 | C10 | 179.5° | 180.0° |
| C01 | C02 | C03 | H031 | 178.1° | 180.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C01 | C06 | C05 | C04 | 0.3° | 0.0° |
| C01 | C06 | C05 | C10 | 178.5° | 180.0° |
| C01 | C06 | C10 | N09 | 178.0° | 179.7° |
| C01 | C06 | C05 | N07 | 178.3° | 180.0° |
| C01 | C06 | C10 | O12 | 2.6° | 0.0° |
| C06 | C01 | C02 | H021 | 179.7° | 179.9° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 3.3° | 0.1° |
| C02 | C03 | C04 | N13 | 177.4° | 179.9° |
| C03 | C02 | C01 | H011 | 179.7° | 180.0° |
| C03 | C04 | C05 | N13 | 174.6° | 180.0° |
| C03 | C04 | C05 | C06 | 2.6° | 0.1° |
| C03 | C04 | C05 | N07 | 179.4° | 180.0° |
| C03 | C04 | N13 | C23 | 14.5° | 24.8° |
| C04 | C03 | C02 | H021 | 178.1° | 179.9° |
| C03 | C04 | N13 | H131 | 165.5° | 155.1° |
| C04 | C05 | C06 | N07 | 178.0° | 179.9° |
| C04 | C05 | N07 | C08 | 177.9° | 179.7° |
| C04 | C05 | C06 | C10 | 178.2° | 180.0° |
| C05 | C04 | N13 | C23 | 159.9° | 155.2° |
| C05 | C04 | C03 | H031 | 176.7° | 180.0° |
| C05 | C04 | N13 | H131 | 20.1° | 24.9° |
| C06 | C05 | N07 | C08 | 0.2° | 0.4° |
| C05 | C06 | C10 | N09 | 0.4° | 0.3° |
| C05 | C06 | C10 | O12 | 179.0° | 180.0° |
| C06 | C05 | C04 | N13 | 177.1° | 179.9° |
| C05 | C06 | C01 | H011 | 178.9° | 180.0° |
| N07 | C08 | N09 | C11 | 178.2° | 180.0° |
| N07 | C08 | N09 | C10 | 0.0° | 0.0° |
| N07 | C08 | C11 | C14 | 8.5° | 0.1° |
| N07 | C08 | C11 | C18 | 163.9° | 179.7° |
| N07 | C08 | N09 | H091 | 180.0° | 179.9° |
| C08 | N09 | C10 | H091 | 180.0° | 179.9° |
| N09 | C08 | N07 | C05 | 0.3° | 0.3° |
| C08 | N09 | C10 | C06 | 0.3° | 0.3° |
| C08 | N09 | C10 | O12 | 179.1° | 180.0° |
| N09 | C08 | C11 | C14 | 173.2° | 180.0° |
| N09 | C08 | C11 | C18 | 14.4° | 0.3° |
| N09 | C10 | C06 | O12 | 179.4° | 179.7° |
| C10 | N09 | C08 | C11 | 178.2° | 180.0° |
| N07 | C05 | C06 | C10 | 0.2° | 0.1° |
| C05 | N07 | C08 | C11 | 178.0° | 179.7° |
| N07 | C05 | C04 | N13 | 4.8° | 0.0° |
| C10 | C06 | C01 | H011 | 0.5° | 0.0° |
| C06 | C10 | N09 | H091 | 179.7° | 179.8° |
| C08 | C11 | C14 | C15 | 177.6° | 179.7° |
| C08 | C11 | C18 | C17 | 178.0° | 179.7° |
| C08 | C11 | C14 | C18 | 172.3° | 179.7° |
| C08 | C11 | C14 | H141 | 2.4° | 0.2° |
| C08 | C11 | C18 | H181 | 2.0° | 0.4° |
| C11 | C08 | N09 | H091 | 1.8° | 0.0° |
| O12 | C10 | N09 | H091 | 0.9° | 0.0° |
| C04 | N13 | C23 | H131 | 180.0° | 179.9° |
| C04 | N13 | C23 | O24 | 5.8° | 5.5° |
| C04 | N13 | C23 | C25 | 175.0° | 174.5° |
| N13 | C04 | C03 | H031 | 2.6° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.1° | 0.1° |
| C15 | C14 | C11 | H141 | 180.0° | 180.0° |
| C15 | C14 | C11 | C18 | 5.3° | 0.0° |
| C14 | C15 | C16 | C19 | 178.5° | 180.0° |
| C15 | C16 | C17 | C19 | 177.3° | 179.9° |
| C15 | C16 | C17 | C18 | 1.6° | 0.1° |
| C16 | C15 | C14 | C11 | 2.9° | 0.1° |
| C15 | C16 | C19 | C20 | 98.0° | 59.9° |
| C15 | C16 | C19 | C21 | 17.6° | 180.0° |
| C15 | C16 | C19 | C22 | 142.1° | 60.1° |
| C16 | C15 | C14 | H141 | 177.1° | 179.9° |
| C15 | C16 | C17 | H171 | 178.4° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C11 | 3.9° | 0.0° |
| C17 | C16 | C19 | C20 | 79.4° | 120.0° |
| C17 | C16 | C19 | C21 | 165.1° | 0.1° |
| C17 | C16 | C19 | C22 | 40.5° | 120.0° |
| C17 | C16 | C15 | H151 | 178.9° | 180.0° |
| C16 | C17 | C18 | H181 | 176.1° | 180.0° |
| C17 | C18 | C11 | C14 | 5.9° | 0.0° |
| C17 | C18 | C11 | H181 | 180.0° | 179.9° |
| C18 | C17 | C16 | C19 | 178.9° | 180.0° |
| C11 | C14 | C15 | H151 | 177.1° | 179.9° |
| C14 | C11 | C18 | H181 | 174.1° | 179.9° |
| C18 | C11 | C14 | H141 | 174.7° | 180.0° |
| C11 | C18 | C17 | H171 | 176.1° | 180.0° |
| C16 | C19 | C20 | C21 | 119.1° | 120.1° |
| C16 | C19 | C20 | C22 | 122.1° | 120.0° |
| C16 | C19 | C21 | C22 | 125.8° | 120.0° |
| C19 | C16 | C15 | H151 | 1.5° | 0.1° |
| C19 | C16 | C17 | H171 | 1.1° | 0.1° |
| C16 | C19 | C20 | H202 | 180.0° | 60.1° |
| C16 | C19 | C20 | H201 | 60.0° | 180.0° |
| C16 | C19 | C20 | H203 | 60.0° | 60.0° |
| C16 | C19 | C21 | H211 | 180.0° | 59.9° |
| C16 | C19 | C21 | H212 | 60.0° | 179.9° |
| C16 | C19 | C21 | H213 | 60.0° | 60.0° |
| C16 | C19 | C22 | H223 | 180.0° | 60.0° |
| C16 | C19 | C22 | H222 | 60.0° | 180.0° |
| C16 | C19 | C22 | H221 | 60.0° | 60.0° |
| C20 | C19 | C21 | C22 | 118.0° | 119.9° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C20 | C19 | C21 | H211 | 63.9° | 180.0° |
| C20 | C19 | C21 | H212 | 56.1° | 60.0° |
| C20 | C19 | C21 | H213 | 176.1° | 60.0° |
| C20 | C19 | C22 | H223 | 61.3° | 60.0° |
| C20 | C19 | C22 | H222 | 178.6° | 60.0° |
| C20 | C19 | C22 | H221 | 58.7° | 180.0° |
| C21 | C19 | C20 | H202 | 60.9° | 60.0° |
| C21 | C19 | C20 | H201 | 179.1° | 59.9° |
| C21 | C19 | C20 | H203 | 59.1° | 179.9° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C19 | C22 | H223 | 54.8° | 180.0° |
| C21 | C19 | C22 | H222 | 65.2° | 60.0° |
| C21 | C19 | C22 | H221 | 174.8° | 60.0° |
| C22 | C19 | C20 | H202 | 57.9° | 180.0° |
| C22 | C19 | C20 | H201 | 62.1° | 60.0° |
| C22 | C19 | C20 | H203 | 177.9° | 60.0° |
| C22 | C19 | C21 | H211 | 54.2° | 60.0° |
| C22 | C19 | C21 | H212 | 174.1° | 60.0° |
| C22 | C19 | C21 | H213 | 65.8° | 180.0° |
| C19 | C22 | H223 | H222 | 120.0° | 120.0° |
| C19 | C22 | H223 | H221 | 120.0° | 120.0° |
| C19 | C22 | H222 | H221 | 120.0° | 120.0° |
| N13 | C23 | O24 | C25 | 179.2° | 180.0° |
| N13 | C23 | C25 | C26 | 93.3° | 65.0° |
| N13 | C23 | C25 | O28 | 25.7° | 175.0° |
| N13 | C23 | C25 | H251 | 147.0° | 55.0° |
| O24 | C23 | C25 | C26 | 85.9° | 115.0° |
| O24 | C23 | C25 | O28 | 155.0° | 5.0° |
| O24 | C23 | C25 | H251 | 33.8° | 125.0° |
| O24 | C23 | N13 | H131 | 174.2° | 174.5° |
| C23 | C25 | C26 | O28 | 120.6° | 120.0° |
| C23 | C25 | C26 | H251 | 119.7° | 120.0° |
| C23 | C25 | C26 | O27 | 162.0° | 175.0° |
| C23 | C25 | O28 | H251 | 120.4° | 120.0° |
| C23 | C25 | C26 | H261 | 42.9° | 55.0° |
| C23 | C25 | C26 | H262 | 78.9° | 65.0° |
| C25 | C23 | N13 | H131 | 5.0° | 5.5° |
| C23 | C25 | O28 | H281 | 180.0° | 60.0° |
| C25 | C26 | O27 | H261 | 119.1° | 120.0° |
| C25 | C26 | O27 | H262 | 119.1° | 119.9° |
| C26 | C25 | O28 | H251 | 118.8° | 120.0° |
| C25 | C26 | H261 | H262 | 122.6° | 120.0° |
| C25 | C26 | O27 | H271 | 180.0° | 180.0° |
| C26 | C25 | O28 | H281 | 59.1° | 60.0° |
| O27 | C26 | C25 | O28 | 77.5° | 65.0° |
| O27 | C26 | C25 | H251 | 42.3° | 55.0° |
| O27 | C26 | H261 | H262 | 122.6° | 120.0° |
| O28 | C25 | C26 | H261 | 163.4° | 175.0° |
| O28 | C25 | C26 | H262 | 41.7° | 55.0° |
| H141 | C14 | C15 | H151 | 2.9° | 0.1° |
| H171 | C17 | C18 | H181 | 3.9° | 0.1° |
| H202 | C20 | H201 | H203 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H223 | C22 | H222 | H221 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 0.3° | 0.1° |
| H021 | C02 | C03 | H031 | 1.9° | 0.0° |
| H251 | C25 | C26 | H261 | 76.9° | 65.0° |
| H251 | C25 | C26 | H262 | 161.4° | 175.0° |
| H251 | C25 | O28 | H281 | 59.6° | 180.0° |
| H261 | C26 | O27 | H271 | 60.9° | 60.0° |
| H262 | C26 | O27 | H271 | 60.9° | 60.0° |
