A1BH8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | N10 | sing | 1.46Å | 1.46Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | S18 | sing | 1.81Å | 1.81Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | S18 | sing | 1.66Å | 1.69Å | |
| N10 | C09 | sing | 1.47Å | 1.46Å | |
| C15 | N16 | doub | 1.32Å | 1.31Å | Aromatic |
| C17 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| O19 | S18 | doub | 1.42Å | 1.46Å | |
| S18 | O22 | doub | 1.42Å | 1.46Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C23 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C02 | sing | 1.48Å | 1.53Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| N03 | O04 | sing | 1.42Å | 1.41Å | |
| C02 | O01 | doub | 1.22Å | 1.17Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| O04 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 117.9° | 118.4° |
| C13 | C14 | C15 | 119.7° | 119.2° |
| C14 | C13 | H3 | 121.0° | 120.8° |
| C13 | C14 | H4 | 120.2° | 120.4° |
| C13 | C12 | C11 | 120.1° | 120.4° |
| C13 | C12 | C17 | 119.6° | 119.2° |
| C12 | C13 | H3 | 121.1° | 120.8° |
| C12 | C11 | N10 | 111.5° | 109.5° |
| C11 | C12 | C17 | 120.3° | 120.4° |
| C12 | C11 | H1 | 108.9° | 109.5° |
| C12 | C11 | H2 | 109.0° | 109.5° |
| C11 | N10 | S18 | 118.6° | 120.0° |
| C11 | N10 | C09 | 120.8° | 120.0° |
| N10 | C11 | H1 | 109.0° | 109.5° |
| N10 | C11 | H2 | 108.9° | 109.5° |
| C14 | C15 | N16 | 120.1° | 120.8° |
| C15 | C14 | H4 | 120.1° | 120.4° |
| C14 | C15 | H9 | 119.9° | 119.6° |
| C21 | C20 | S18 | 108.9° | 109.5° |
| C21 | C20 | H11 | 109.6° | 109.5° |
| C21 | C20 | H12 | 109.6° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | S18 | N10 | 110.0° | 104.5° |
| C20 | S18 | O19 | 110.8° | 110.5° |
| C20 | S18 | O22 | 110.3° | 110.5° |
| S18 | C20 | H11 | 109.6° | 109.5° |
| S18 | C20 | H12 | 109.6° | 109.4° |
| C12 | C17 | N16 | 120.1° | 120.8° |
| C12 | C17 | H10 | 120.0° | 119.6° |
| S18 | N10 | C09 | 116.6° | 120.0° |
| N10 | S18 | O19 | 110.5° | 104.3° |
| N10 | S18 | O22 | 111.3° | 104.3° |
| N10 | C09 | C08 | 110.4° | 109.5° |
| N10 | C09 | H7 | 109.2° | 109.4° |
| N10 | C09 | H8 | 109.2° | 109.5° |
| C15 | N16 | C17 | 122.6° | 121.7° |
| N16 | C15 | H9 | 119.9° | 119.6° |
| N16 | C17 | H10 | 120.0° | 119.6° |
| O19 | S18 | O22 | 103.7° | 121.0° |
| C09 | C08 | C23 | 120.5° | 119.8° |
| C09 | C08 | C07 | 119.5° | 119.9° |
| C08 | C09 | H7 | 109.3° | 109.5° |
| C08 | C09 | H8 | 109.3° | 109.5° |
| C08 | C23 | C24 | 119.7° | 120.1° |
| C23 | C08 | C07 | 120.1° | 120.3° |
| C08 | C23 | H16 | 120.2° | 120.0° |
| C23 | C24 | C05 | 120.1° | 119.8° |
| C24 | C23 | H16 | 120.1° | 119.9° |
| C23 | C24 | H17 | 119.9° | 120.1° |
| C08 | C07 | C06 | 120.0° | 120.1° |
| C08 | C07 | H6 | 120.0° | 119.9° |
| C24 | C05 | C06 | 119.4° | 119.7° |
| C24 | C05 | C02 | 121.1° | 120.1° |
| C05 | C24 | H17 | 119.9° | 120.1° |
| C07 | C06 | C05 | 120.7° | 119.9° |
| C07 | C06 | H5 | 119.7° | 120.0° |
| C06 | C07 | H6 | 120.0° | 119.9° |
| C06 | C05 | C02 | 119.4° | 120.2° |
| C05 | C06 | H5 | 119.7° | 120.1° |
| C05 | C02 | N03 | 120.0° | 120.0° |
| C05 | C02 | O01 | 122.2° | 120.0° |
| C02 | N03 | O04 | 123.5° | 120.0° |
| N03 | C02 | O01 | 117.5° | 120.0° |
| C02 | N03 | H18 | 118.3° | 120.0° |
| O04 | N03 | H18 | 118.2° | 120.0° |
| N03 | O04 | H19 | 109.5° | 114.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H15 | 109.5° | 109.4° |
| H14 | C21 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 179.5° | 180.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.1° | 0.2° |
| C13 | C14 | C15 | N16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C13 | C12 | C11 | C17 | 179.6° | 179.8° |
| C13 | C12 | C11 | N10 | 107.7° | 84.2° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C17 | N16 | 0.4° | 0.5° |
| C13 | C12 | C11 | H1 | 132.0° | 35.7° |
| C13 | C12 | C11 | H2 | 12.6° | 155.8° |
| C12 | C13 | C14 | H4 | 179.9° | 180.0° |
| C13 | C12 | C17 | H10 | 179.6° | 179.7° |
| C12 | C11 | N10 | H1 | 120.3° | 120.0° |
| C12 | C11 | N10 | H2 | 120.3° | 120.0° |
| C12 | C11 | N10 | S18 | 82.2° | 97.1° |
| C12 | C11 | N10 | C09 | 121.0° | 82.9° |
| C11 | C12 | C17 | N16 | 179.2° | 179.7° |
| C12 | C11 | H1 | H2 | 119.1° | 120.0° |
| C11 | C12 | C13 | H3 | 0.5° | 0.1° |
| C11 | C12 | C17 | H10 | 0.9° | 0.1° |
| C11 | N10 | S18 | C20 | 79.7° | 90.0° |
| N10 | C11 | C12 | C17 | 71.9° | 95.5° |
| C11 | N10 | S18 | C09 | 157.7° | 180.0° |
| C11 | N10 | S18 | O19 | 42.9° | 26.0° |
| C11 | N10 | S18 | O22 | 157.7° | 153.9° |
| C11 | N10 | C09 | C08 | 83.2° | 83.8° |
| N10 | C11 | H1 | H2 | 119.1° | 120.0° |
| C11 | N10 | C09 | H7 | 37.0° | 36.2° |
| C11 | N10 | C09 | H8 | 156.6° | 156.1° |
| C14 | C15 | N16 | H9 | 180.0° | 179.9° |
| C14 | C15 | N16 | C17 | 0.5° | 0.4° |
| C15 | C14 | C13 | H3 | 179.9° | 180.0° |
| C21 | C20 | S18 | H11 | 119.9° | 120.1° |
| C21 | C20 | S18 | H12 | 119.9° | 120.0° |
| C21 | C20 | S18 | N10 | 178.1° | 171.6° |
| C21 | C20 | S18 | O19 | 55.5° | 60.0° |
| C21 | C20 | S18 | O22 | 58.7° | 76.7° |
| C21 | C20 | H11 | H12 | 120.2° | 120.0° |
| C20 | C21 | H13 | H14 | 120.0° | 120.1° |
| C20 | C21 | H13 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C20 | S18 | N10 | O19 | 122.7° | 116.0° |
| C20 | S18 | N10 | O22 | 122.6° | 116.1° |
| C20 | S18 | N10 | C09 | 78.0° | 90.0° |
| C20 | S18 | O19 | O22 | 118.3° | 131.5° |
| S18 | C20 | H11 | H12 | 120.3° | 119.9° |
| S18 | C20 | C21 | H13 | 180.0° | 59.9° |
| S18 | C20 | C21 | H14 | 60.0° | 180.0° |
| S18 | C20 | C21 | H15 | 60.0° | 60.0° |
| C12 | C17 | N16 | C15 | 0.6° | 0.5° |
| C12 | C17 | N16 | H10 | 180.0° | 179.8° |
| C17 | C12 | C11 | H1 | 48.4° | 144.5° |
| C17 | C12 | C11 | H2 | 167.8° | 24.4° |
| C17 | C12 | C13 | H3 | 179.9° | 179.8° |
| N10 | S18 | O19 | O22 | 119.4° | 116.8° |
| S18 | N10 | C09 | C08 | 119.6° | 96.2° |
| S18 | N10 | C11 | H1 | 157.5° | 142.9° |
| S18 | N10 | C11 | H2 | 38.1° | 22.8° |
| S18 | N10 | C09 | H7 | 120.3° | 143.9° |
| S18 | N10 | C09 | H8 | 0.6° | 23.9° |
| N10 | S18 | C20 | H11 | 58.1° | 68.3° |
| N10 | S18 | C20 | H12 | 62.1° | 51.6° |
| C09 | N10 | S18 | O19 | 159.3° | 154.0° |
| C09 | N10 | S18 | O22 | 44.6° | 26.1° |
| N10 | C09 | C08 | H7 | 120.2° | 119.9° |
| N10 | C09 | C08 | H8 | 120.2° | 120.0° |
| N10 | C09 | C08 | C23 | 136.8° | 84.3° |
| N10 | C09 | C08 | C07 | 43.4° | 95.6° |
| C09 | N10 | C11 | H1 | 0.7° | 37.1° |
| C09 | N10 | C11 | H2 | 118.6° | 157.2° |
| N10 | C09 | H7 | H8 | 119.6° | 120.0° |
| N16 | C15 | C14 | H4 | 179.9° | 179.9° |
| C15 | N16 | C17 | H10 | 179.4° | 179.6° |
| C17 | N16 | C15 | H9 | 179.6° | 179.7° |
| O19 | S18 | C20 | H11 | 64.4° | 180.0° |
| O19 | S18 | C20 | H12 | 175.4° | 60.0° |
| O22 | S18 | C20 | H11 | 178.7° | 43.3° |
| O22 | S18 | C20 | H12 | 61.1° | 163.2° |
| C09 | C08 | C23 | C07 | 179.8° | 179.9° |
| C09 | C08 | C23 | C24 | 179.8° | 179.7° |
| C09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C09 | C08 | C07 | H6 | 0.3° | 0.1° |
| C08 | C09 | H7 | H8 | 119.6° | 120.0° |
| C09 | C08 | C23 | H16 | 0.3° | 0.1° |
| C08 | C23 | C24 | H16 | 180.0° | 179.8° |
| C08 | C23 | C24 | C05 | 0.1° | 0.5° |
| C23 | C08 | C07 | C06 | 0.5° | 0.1° |
| C23 | C08 | C07 | H6 | 179.5° | 180.0° |
| C23 | C08 | C09 | H7 | 16.6° | 35.6° |
| C23 | C08 | C09 | H8 | 103.1° | 155.7° |
| C08 | C23 | C24 | H17 | 180.0° | 180.0° |
| C24 | C23 | C08 | C07 | 0.0° | 0.2° |
| C23 | C24 | C05 | H17 | 180.0° | 179.4° |
| C23 | C24 | C05 | C06 | 0.7° | 0.6° |
| C23 | C24 | C05 | C02 | 178.1° | 179.7° |
| C08 | C07 | C06 | H6 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 1.2° | 0.0° |
| C08 | C07 | C06 | H5 | 178.8° | 179.9° |
| C07 | C08 | C09 | H7 | 163.6° | 144.4° |
| C07 | C08 | C09 | H8 | 76.7° | 24.4° |
| C07 | C08 | C23 | H16 | 179.9° | 180.0° |
| C24 | C05 | C06 | C07 | 1.3° | 0.3° |
| C24 | C05 | C06 | C02 | 177.4° | 179.8° |
| C24 | C05 | C02 | N03 | 21.4° | 0.2° |
| C24 | C05 | C02 | O01 | 164.1° | 179.7° |
| C24 | C05 | C06 | H5 | 178.7° | 179.7° |
| C05 | C24 | C23 | H16 | 180.0° | 179.7° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C07 | C06 | C05 | C02 | 178.7° | 180.0° |
| C06 | C05 | C02 | N03 | 155.9° | 180.0° |
| C06 | C05 | C02 | O01 | 18.5° | 0.0° |
| C05 | C06 | C07 | H6 | 178.8° | 180.0° |
| C06 | C05 | C24 | H17 | 179.3° | 180.0° |
| C05 | C02 | N03 | O01 | 174.7° | 179.9° |
| C05 | C02 | N03 | O04 | 178.5° | 180.0° |
| C02 | C05 | C06 | H5 | 1.3° | 0.0° |
| C02 | C05 | C24 | H17 | 2.0° | 0.2° |
| C05 | C02 | N03 | H18 | 1.5° | 0.1° |
| C02 | N03 | O04 | H18 | 180.0° | 179.9° |
| C02 | N03 | O04 | H19 | 1.8° | 180.0° |
| O04 | N03 | C02 | O01 | 3.8° | 0.1° |
| O01 | C02 | N03 | H18 | 176.2° | 180.0° |
| H3 | C13 | C14 | H4 | 0.1° | 0.1° |
| H4 | C14 | C15 | H9 | 0.0° | 0.0° |
| H5 | C06 | C07 | H6 | 1.2° | 0.0° |
| H11 | C20 | C21 | H13 | 60.1° | 180.0° |
| H11 | C20 | C21 | H14 | 59.9° | 59.9° |
| H11 | C20 | C21 | H15 | 179.9° | 60.0° |
| H12 | C20 | C21 | H13 | 60.1° | 60.0° |
| H12 | C20 | C21 | H14 | 179.9° | 60.0° |
| H12 | C20 | C21 | H15 | 59.9° | 180.0° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C23 | C24 | H17 | 0.0° | 0.3° |
| H18 | N03 | O04 | H19 | 178.3° | 0.1° |
