A1BH7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C03 | N04 | doub | 1.31Å | 1.31Å | Aromatic |
| N04 | O05 | sing | 1.21Å | 1.40Å | Aromatic |
| O05 | C06 | sing | 1.34Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.48Å | |
| C06 | C08 | doub | 1.35Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.48Å | 1.48Å | |
| C02 | N09 | sing | 1.35Å | 1.36Å | |
| N09 | C10 | sing | 1.40Å | 1.41Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| O17 | C18 | sing | 1.45Å | 1.45Å | |
| C16 | O17 | sing | 1.34Å | 1.33Å | |
| C16 | O19 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.42Å | 1.41Å | Aromatic |
| C10 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.6° | 119.9° |
| O01 | C02 | N09 | 124.5° | 120.0° |
| C03 | N04 | O05 | 105.7° | 111.5° |
| N04 | C03 | C02 | 117.0° | 126.9° |
| N04 | C03 | C08 | 111.3° | 106.1° |
| N04 | O05 | C06 | 108.3° | 111.8° |
| O05 | C06 | C07 | 115.0° | 126.6° |
| O05 | C06 | C08 | 109.8° | 106.7° |
| C07 | C06 | C08 | 135.2° | 126.7° |
| C06 | C07 | H072 | 109.5° | 109.5° |
| C06 | C07 | H073 | 109.5° | 109.5° |
| C06 | C07 | H071 | 109.5° | 109.5° |
| C06 | C08 | C03 | 104.9° | 104.0° |
| C06 | C08 | H081 | 127.5° | 128.0° |
| C03 | C02 | N09 | 114.9° | 120.0° |
| C02 | C03 | C08 | 131.7° | 127.0° |
| C02 | N09 | C10 | 127.5° | 120.0° |
| C02 | N09 | H091 | 116.3° | 120.0° |
| N09 | C10 | C11 | 119.8° | 120.0° |
| N09 | C10 | C22 | 120.5° | 120.1° |
| C10 | N09 | H091 | 116.3° | 120.1° |
| C10 | C11 | C12 | 120.9° | 119.9° |
| C11 | C10 | C22 | 119.7° | 119.9° |
| C10 | C11 | H111 | 119.6° | 120.0° |
| C11 | C12 | C13 | 118.8° | 119.9° |
| C11 | C12 | C20 | 118.5° | 120.1° |
| C12 | C11 | H111 | 119.5° | 120.1° |
| C13 | C14 | C15 | 114.2° | 109.5° |
| C14 | C13 | C12 | 121.7° | 109.5° |
| C14 | C13 | H132 | 106.3° | 109.4° |
| C14 | C13 | H131 | 106.3° | 109.5° |
| C13 | C14 | H141 | 108.3° | 109.4° |
| C13 | C14 | H142 | 108.3° | 109.5° |
| C14 | C15 | C16 | 106.1° | 109.5° |
| C15 | C14 | H141 | 108.2° | 109.5° |
| C15 | C14 | H142 | 108.3° | 109.5° |
| C14 | C15 | H151 | 110.3° | 109.5° |
| C14 | C15 | H152 | 110.3° | 109.5° |
| C15 | C16 | O17 | 112.3° | 120.0° |
| C15 | C16 | O19 | 124.8° | 119.9° |
| C16 | C15 | H151 | 110.3° | 109.4° |
| C16 | C15 | H152 | 110.3° | 109.5° |
| C18 | O17 | C16 | 115.0° | 117.0° |
| O17 | C18 | H183 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| O17 | C18 | H181 | 109.4° | 109.5° |
| O17 | C16 | O19 | 122.8° | 120.1° |
| C13 | C12 | C20 | 122.6° | 120.0° |
| C12 | C13 | H132 | 106.3° | 109.5° |
| C12 | C13 | H131 | 106.3° | 109.5° |
| C12 | C20 | C21 | 120.6° | 120.1° |
| C12 | C20 | H201 | 119.7° | 119.9° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C21 | C20 | H201 | 119.7° | 119.9° |
| C20 | C21 | H211 | 119.8° | 120.0° |
| C21 | C22 | C10 | 119.9° | 119.9° |
| C22 | C21 | H211 | 119.8° | 120.0° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C03 | C08 | H081 | 127.5° | 128.0° |
| C10 | C22 | H221 | 120.1° | 120.1° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H073 | C07 | H071 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H183 | C18 | H182 | 109.5° | 109.5° |
| H183 | C18 | H181 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N04 | 0.4° | 179.7° |
| O01 | C02 | C03 | N09 | 179.8° | 179.8° |
| O01 | C02 | N09 | C10 | 2.9° | 5.2° |
| O01 | C02 | C03 | C08 | 179.2° | 0.0° |
| O01 | C02 | N09 | H091 | 177.1° | 174.9° |
| C03 | N04 | O05 | C06 | 0.5° | 0.1° |
| N04 | C03 | C08 | C06 | 0.4° | 0.2° |
| N04 | C03 | C02 | C08 | 178.8° | 179.7° |
| N04 | C03 | C02 | N09 | 179.4° | 0.1° |
| N04 | C03 | C08 | H081 | 179.6° | 179.8° |
| N04 | O05 | C06 | C07 | 179.9° | 179.9° |
| N04 | O05 | C06 | C08 | 0.3° | 0.0° |
| O05 | N04 | C03 | C02 | 179.6° | 180.0° |
| O05 | N04 | C03 | C08 | 0.6° | 0.2° |
| O05 | C06 | C07 | C08 | 179.5° | 179.8° |
| O05 | C06 | C08 | C03 | 0.1° | 0.2° |
| O05 | C06 | C07 | H072 | 0.0° | 89.8° |
| O05 | C06 | C07 | H073 | 120.0° | 30.2° |
| O05 | C06 | C07 | H071 | 120.0° | 150.2° |
| O05 | C06 | C08 | H081 | 179.9° | 179.8° |
| C07 | C06 | C08 | C03 | 179.4° | 180.0° |
| C06 | C07 | H072 | H073 | 120.0° | 120.0° |
| C06 | C07 | H072 | H071 | 120.0° | 120.0° |
| C06 | C07 | H073 | H071 | 120.0° | 120.0° |
| C07 | C06 | C08 | H081 | 0.6° | 0.0° |
| C06 | C08 | C03 | C02 | 179.2° | 180.0° |
| C06 | C08 | C03 | H081 | 180.0° | 180.0° |
| C08 | C06 | C07 | H072 | 179.5° | 90.0° |
| C08 | C06 | C07 | H073 | 60.5° | 150.0° |
| C08 | C06 | C07 | H071 | 59.4° | 30.0° |
| C03 | C02 | N09 | C10 | 176.9° | 174.6° |
| C02 | C03 | C08 | H081 | 0.8° | 0.0° |
| C03 | C02 | N09 | H091 | 3.1° | 5.3° |
| C02 | N09 | C10 | H091 | 180.0° | 180.0° |
| C02 | N09 | C10 | C11 | 26.3° | 146.7° |
| N09 | C02 | C03 | C08 | 0.6° | 179.8° |
| C02 | N09 | C10 | C22 | 154.5° | 33.6° |
| N09 | C10 | C11 | C22 | 179.2° | 179.7° |
| N09 | C10 | C11 | C12 | 179.8° | 179.7° |
| N09 | C10 | C22 | C21 | 179.6° | 179.7° |
| N09 | C10 | C11 | H111 | 0.2° | 0.4° |
| N09 | C10 | C22 | H221 | 0.4° | 0.3° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | C20 | 0.2° | 0.0° |
| C11 | C10 | C22 | C21 | 0.4° | 0.0° |
| C11 | C10 | C22 | H221 | 179.6° | 180.0° |
| C11 | C10 | N09 | H091 | 153.7° | 33.3° |
| C11 | C12 | C13 | C14 | 141.4° | 90.0° |
| C11 | C12 | C13 | C20 | 179.5° | 180.0° |
| C11 | C12 | C20 | C21 | 0.3° | 0.0° |
| C12 | C11 | C10 | C22 | 0.6° | 0.0° |
| C11 | C12 | C13 | H132 | 96.9° | 150.0° |
| C11 | C12 | C13 | H131 | 19.7° | 30.0° |
| C11 | C12 | C20 | H201 | 179.7° | 180.0° |
| C13 | C14 | C15 | H141 | 120.7° | 120.0° |
| C13 | C14 | C15 | H142 | 120.7° | 120.0° |
| C13 | C14 | C15 | C16 | 123.3° | 180.0° |
| C14 | C13 | C12 | H132 | 121.7° | 120.0° |
| C14 | C13 | C12 | H131 | 121.7° | 120.0° |
| C14 | C13 | C12 | C20 | 38.1° | 90.0° |
| C14 | C13 | H132 | H131 | 114.4° | 120.0° |
| C13 | C14 | H141 | H142 | 117.8° | 120.0° |
| C13 | C14 | C15 | H151 | 3.8° | 60.0° |
| C13 | C14 | C15 | H152 | 117.3° | 60.0° |
| C14 | C15 | C16 | H151 | 119.5° | 120.0° |
| C14 | C15 | C16 | H152 | 119.4° | 120.0° |
| C14 | C15 | C16 | O17 | 177.7° | 180.0° |
| C14 | C15 | C16 | O19 | 2.6° | 0.0° |
| C15 | C14 | C13 | C12 | 34.5° | 180.0° |
| C15 | C14 | C13 | H132 | 156.3° | 60.0° |
| C15 | C14 | C13 | H131 | 87.2° | 60.0° |
| C15 | C14 | H141 | H142 | 117.9° | 120.0° |
| C14 | C15 | H151 | H152 | 121.6° | 120.0° |
| C15 | C16 | O17 | C18 | 178.6° | 180.0° |
| C15 | C16 | O17 | O19 | 179.7° | 180.0° |
| C16 | C15 | C14 | H141 | 116.1° | 60.0° |
| C16 | C15 | C14 | H142 | 2.6° | 60.0° |
| C16 | C15 | H151 | H152 | 121.6° | 120.0° |
| C18 | O17 | C16 | O19 | 1.7° | 0.0° |
| O17 | C18 | H183 | H182 | 120.0° | 120.0° |
| O17 | C18 | H183 | H181 | 120.0° | 120.0° |
| O17 | C18 | H182 | H181 | 120.0° | 120.0° |
| O17 | C16 | C15 | H151 | 62.8° | 60.0° |
| O17 | C16 | C15 | H152 | 58.3° | 60.0° |
| C16 | O17 | C18 | H183 | 180.0° | 180.0° |
| C16 | O17 | C18 | H182 | 60.0° | 60.0° |
| C16 | O17 | C18 | H181 | 60.0° | 59.9° |
| O19 | C16 | C15 | H151 | 116.9° | 120.0° |
| O19 | C16 | C15 | H152 | 122.1° | 120.0° |
| C13 | C12 | C20 | C21 | 179.2° | 180.0° |
| C13 | C12 | C11 | H111 | 0.3° | 0.0° |
| C12 | C13 | H132 | H131 | 114.5° | 120.0° |
| C12 | C13 | C14 | H141 | 155.2° | 60.0° |
| C12 | C13 | C14 | H142 | 86.2° | 60.0° |
| C13 | C12 | C20 | H201 | 0.8° | 0.1° |
| C12 | C20 | C21 | H201 | 180.0° | 180.0° |
| C12 | C20 | C21 | C22 | 0.5° | 0.0° |
| C20 | C12 | C11 | H111 | 179.8° | 179.9° |
| C20 | C12 | C13 | H132 | 83.6° | 30.0° |
| C20 | C12 | C13 | H131 | 159.8° | 150.0° |
| C12 | C20 | C21 | H211 | 179.5° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C10 | 0.1° | 0.0° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C22 | C10 | H221 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 179.5° | 179.9° |
| C22 | C10 | C11 | H111 | 179.4° | 180.0° |
| C10 | C22 | C21 | H211 | 179.9° | 179.9° |
| C22 | C10 | N09 | H091 | 25.5° | 146.4° |
| H072 | C07 | H073 | H071 | 120.0° | 120.0° |
| H132 | C13 | C14 | H141 | 83.1° | 180.0° |
| H132 | C13 | C14 | H142 | 35.5° | 60.0° |
| H131 | C13 | C14 | H141 | 33.5° | 60.0° |
| H131 | C13 | C14 | H142 | 152.1° | 180.0° |
| H141 | C14 | C15 | H151 | 124.5° | NaN° |
| H141 | C14 | C15 | H152 | 3.4° | 60.0° |
| H142 | C14 | C15 | H151 | 116.9° | 60.0° |
| H142 | C14 | C15 | H152 | 122.0° | 180.0° |
| H183 | C18 | H182 | H181 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 0.5° | 0.1° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
