A1BHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.16Å | |
| O04 | N03 | sing | 1.42Å | 1.42Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | C05 | sing | 1.48Å | 1.53Å | |
| C25 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| O19 | S18 | doub | 1.42Å | 1.46Å | |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| N16 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N16 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | N10 | sing | 1.46Å | 1.47Å | |
| S18 | O23 | doub | 1.42Å | 1.46Å | |
| S18 | N10 | sing | 1.66Å | 1.70Å | |
| S18 | C20 | sing | 1.81Å | 1.82Å | |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.47Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C22 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| O04 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 117.0° | 120.0° |
| O01 | C02 | C05 | 122.8° | 120.0° |
| O04 | N03 | C02 | 125.3° | 120.0° |
| O04 | N03 | H20 | 117.3° | 120.0° |
| N03 | O04 | H21 | 109.5° | 114.0° |
| N03 | C02 | C05 | 119.8° | 120.0° |
| C02 | N03 | H20 | 117.4° | 120.0° |
| C02 | C05 | C25 | 119.7° | 120.2° |
| C02 | C05 | C06 | 120.0° | 120.1° |
| C05 | C25 | C24 | 119.7° | 119.9° |
| C25 | C05 | C06 | 120.1° | 119.7° |
| C05 | C25 | H19 | 120.2° | 120.0° |
| C25 | C24 | C08 | 119.7° | 120.1° |
| C25 | C24 | H11 | 120.2° | 119.9° |
| C24 | C25 | H19 | 120.2° | 120.1° |
| C05 | C06 | C07 | 120.1° | 119.8° |
| C05 | C06 | H12 | 120.0° | 120.1° |
| C24 | C08 | C07 | 120.8° | 120.3° |
| C24 | C08 | C09 | 121.3° | 119.9° |
| C08 | C24 | H11 | 120.1° | 119.9° |
| C06 | C07 | C08 | 119.5° | 120.2° |
| C07 | C06 | H12 | 119.9° | 120.1° |
| C06 | C07 | H13 | 120.2° | 119.9° |
| O19 | S18 | O23 | 102.2° | 121.1° |
| O19 | S18 | N10 | 112.2° | 104.3° |
| O19 | S18 | C20 | 105.2° | 110.5° |
| C07 | C08 | C09 | 117.9° | 119.9° |
| C08 | C07 | H13 | 120.3° | 119.9° |
| C08 | C09 | N10 | 111.1° | 109.5° |
| C08 | C09 | H14 | 109.1° | 109.5° |
| C08 | C09 | H15 | 109.1° | 109.5° |
| C15 | N16 | C17 | 122.7° | 121.7° |
| N16 | C15 | C14 | 119.8° | 120.7° |
| N16 | C15 | H2 | 120.1° | 119.6° |
| N16 | C17 | C12 | 120.2° | 120.7° |
| N16 | C17 | H3 | 119.9° | 119.6° |
| C15 | C14 | C13 | 119.5° | 119.2° |
| C14 | C15 | H2 | 120.1° | 119.7° |
| C15 | C14 | H18 | 120.3° | 120.4° |
| C09 | N10 | S18 | 115.9° | 120.0° |
| C09 | N10 | C11 | 121.5° | 120.0° |
| N10 | C09 | H14 | 109.0° | 109.4° |
| N10 | C09 | H15 | 109.0° | 109.4° |
| O23 | S18 | N10 | 110.6° | 104.3° |
| O23 | S18 | C20 | 117.3° | 110.5° |
| N10 | S18 | C20 | 109.1° | 104.4° |
| S18 | N10 | C11 | 119.0° | 120.0° |
| S18 | C20 | C22 | 109.5° | 109.5° |
| S18 | C20 | C21 | 113.3° | 109.5° |
| S18 | C20 | H4 | 104.5° | 109.5° |
| C17 | C12 | C13 | 119.0° | 119.2° |
| C17 | C12 | C11 | 120.2° | 120.4° |
| C12 | C17 | H3 | 119.9° | 119.7° |
| N10 | C11 | C12 | 111.3° | 109.5° |
| N10 | C11 | H16 | 109.0° | 109.5° |
| N10 | C11 | H17 | 109.0° | 109.5° |
| C14 | C13 | C12 | 118.7° | 118.4° |
| C14 | C13 | H1 | 120.6° | 120.8° |
| C13 | C14 | H18 | 120.2° | 120.5° |
| C13 | C12 | C11 | 120.8° | 120.4° |
| C12 | C13 | H1 | 120.6° | 120.8° |
| C12 | C11 | H16 | 109.0° | 109.4° |
| C12 | C11 | H17 | 109.0° | 109.4° |
| C22 | C20 | C21 | 114.3° | 109.5° |
| C22 | C20 | H4 | 107.3° | 109.5° |
| C20 | C22 | H8 | 109.5° | 109.5° |
| C20 | C22 | H9 | 109.5° | 109.4° |
| C20 | C22 | H10 | 109.5° | 109.5° |
| C21 | C20 | H4 | 107.3° | 109.4° |
| C20 | C21 | H5 | 109.5° | 109.4° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| C20 | C21 | H7 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H5 | C21 | H7 | 109.4° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.4° | 109.4° |
| H14 | C09 | H15 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | O04 | 4.2° | 0.0° |
| O01 | C02 | N03 | C05 | 173.0° | 180.0° |
| O01 | C02 | C05 | C25 | 20.4° | 179.9° |
| O01 | C02 | C05 | C06 | 164.6° | 0.0° |
| O01 | C02 | N03 | H20 | 175.8° | 180.0° |
| O04 | N03 | C02 | H20 | 180.0° | 180.0° |
| O04 | N03 | C02 | C05 | 177.2° | 180.0° |
| N03 | C02 | C05 | C25 | 152.2° | 0.1° |
| N03 | C02 | C05 | C06 | 22.9° | 180.0° |
| C02 | N03 | O04 | H21 | 2.0° | 180.0° |
| C02 | C05 | C25 | C06 | 175.1° | 179.9° |
| C02 | C05 | C25 | C24 | 176.6° | 180.0° |
| C02 | C05 | C06 | C07 | 176.3° | 179.7° |
| C02 | C05 | C06 | H12 | 3.7° | 0.0° |
| C02 | C05 | C25 | H19 | 3.4° | 0.1° |
| C05 | C02 | N03 | H20 | 2.8° | 0.0° |
| C05 | C25 | C24 | H19 | 180.0° | 179.9° |
| C05 | C25 | C24 | C08 | 0.7° | 0.0° |
| C25 | C05 | C06 | C07 | 1.3° | 0.2° |
| C05 | C25 | C24 | H11 | 179.3° | 179.7° |
| C25 | C05 | C06 | H12 | 178.7° | 179.9° |
| C24 | C25 | C05 | C06 | 1.6° | 0.1° |
| C25 | C24 | C08 | H11 | 180.0° | 179.7° |
| C25 | C24 | C08 | C07 | 0.5° | 0.4° |
| C25 | C24 | C08 | C09 | 179.7° | 179.8° |
| C05 | C06 | C07 | H12 | 180.0° | 179.7° |
| C05 | C06 | C07 | C08 | 0.1° | 0.6° |
| C05 | C06 | C07 | H13 | 179.9° | 179.9° |
| C06 | C05 | C25 | H19 | 178.4° | 180.0° |
| C24 | C08 | C07 | C06 | 0.8° | 0.7° |
| C24 | C08 | C07 | C09 | 179.3° | 179.9° |
| C24 | C08 | C09 | N10 | 36.3° | 90.0° |
| C24 | C08 | C07 | H13 | 179.3° | 180.0° |
| C24 | C08 | C09 | H14 | 83.9° | 150.0° |
| C24 | C08 | C09 | H15 | 156.5° | 30.0° |
| C08 | C24 | C25 | H19 | 179.3° | 179.9° |
| C06 | C07 | C08 | H13 | 180.0° | 179.3° |
| C06 | C07 | C08 | C09 | 180.0° | 179.4° |
| O19 | S18 | N10 | C09 | 46.3° | 167.4° |
| O19 | S18 | O23 | N10 | 119.5° | 116.8° |
| O19 | S18 | O23 | C20 | 114.4° | 131.5° |
| O19 | S18 | N10 | C20 | 116.2° | 116.1° |
| O19 | S18 | N10 | C11 | 154.7° | 12.5° |
| O19 | S18 | C20 | C22 | 68.7° | 174.3° |
| O19 | S18 | C20 | C21 | 162.4° | 65.7° |
| O19 | S18 | C20 | H4 | 46.0° | 54.2° |
| C07 | C08 | C09 | N10 | 143.0° | 90.1° |
| C07 | C08 | C24 | H11 | 179.5° | 179.9° |
| C08 | C07 | C06 | H12 | 179.9° | 179.7° |
| C07 | C08 | C09 | H14 | 96.8° | 29.9° |
| C07 | C08 | C09 | H15 | 22.7° | 149.9° |
| C08 | C09 | N10 | H14 | 120.2° | 120.0° |
| C08 | C09 | N10 | H15 | 120.3° | 120.0° |
| C08 | C09 | N10 | S18 | 115.9° | 104.6° |
| C08 | C09 | N10 | C11 | 85.6° | 75.4° |
| C09 | C08 | C24 | H11 | 0.3° | 0.1° |
| C09 | C08 | C07 | H13 | 0.0° | 0.1° |
| C08 | C09 | H14 | H15 | 119.3° | 120.1° |
| N16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | N16 | C17 | C12 | 0.2° | 0.3° |
| N16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | N16 | C17 | H3 | 179.8° | 179.8° |
| N16 | C15 | C14 | H18 | 179.6° | 180.0° |
| C17 | N16 | C15 | C14 | 0.1° | 0.3° |
| N16 | C17 | C12 | H3 | 180.0° | 179.9° |
| N16 | C17 | C12 | C13 | 0.2° | 0.1° |
| N16 | C17 | C12 | C11 | 179.4° | 179.9° |
| C17 | N16 | C15 | H2 | 179.9° | 179.7° |
| C15 | C14 | C13 | H18 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.2° |
| C15 | C14 | C13 | H1 | 179.6° | 180.0° |
| C09 | N10 | S18 | O23 | 159.6° | 39.6° |
| C09 | N10 | S18 | C11 | 159.0° | 179.9° |
| C09 | N10 | S18 | C20 | 69.9° | 76.5° |
| C09 | N10 | C11 | C12 | 117.6° | 74.7° |
| N10 | C09 | H14 | H15 | 119.2° | 119.9° |
| C09 | N10 | C11 | H16 | 122.1° | 45.3° |
| C09 | N10 | C11 | H17 | 2.7° | 165.4° |
| O23 | S18 | N10 | C20 | 130.5° | 116.0° |
| O23 | S18 | N10 | C11 | 41.4° | 140.4° |
| O23 | S18 | C20 | C22 | 44.0° | 37.5° |
| O23 | S18 | C20 | C21 | 84.8° | 157.5° |
| O23 | S18 | C20 | H4 | 158.7° | 82.5° |
| S18 | N10 | C11 | C12 | 84.6° | 105.4° |
| N10 | S18 | C20 | C22 | 170.7° | 74.1° |
| N10 | S18 | C20 | C21 | 41.9° | 45.9° |
| N10 | S18 | C20 | H4 | 74.6° | 165.9° |
| S18 | N10 | C09 | H14 | 4.3° | 135.4° |
| S18 | N10 | C09 | H15 | 123.8° | 15.5° |
| S18 | N10 | C11 | H16 | 35.7° | 134.6° |
| S18 | N10 | C11 | H17 | 155.1° | 14.5° |
| C20 | S18 | N10 | C11 | 89.1° | 103.6° |
| S18 | C20 | C22 | C21 | 128.3° | 120.0° |
| S18 | C20 | C22 | H4 | 112.9° | 120.0° |
| S18 | C20 | C21 | H4 | 114.8° | 120.0° |
| S18 | C20 | C21 | H5 | 180.0° | 176.7° |
| S18 | C20 | C21 | H6 | 60.0° | 56.6° |
| S18 | C20 | C21 | H7 | 60.0° | 63.4° |
| S18 | C20 | C22 | H8 | 180.0° | 71.4° |
| S18 | C20 | C22 | H9 | 60.0° | 48.6° |
| S18 | C20 | C22 | H10 | 60.0° | 168.6° |
| C17 | C12 | C11 | N10 | 75.2° | 98.4° |
| C17 | C12 | C13 | C14 | 0.1° | 0.2° |
| C17 | C12 | C13 | C11 | 179.6° | 180.0° |
| C17 | C12 | C13 | H1 | 179.9° | 180.0° |
| C17 | C12 | C11 | H16 | 164.6° | 141.5° |
| C17 | C12 | C11 | H17 | 45.1° | 21.5° |
| N10 | C11 | C12 | C13 | 104.4° | 81.6° |
| N10 | C11 | C12 | H16 | 120.3° | 120.0° |
| N10 | C11 | C12 | H17 | 120.3° | 120.0° |
| C11 | N10 | C09 | H14 | 154.1° | 44.7° |
| C11 | N10 | C09 | H15 | 34.6° | 164.6° |
| N10 | C11 | H16 | H17 | 119.2° | 120.1° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 179.6° | 179.8° |
| C13 | C14 | C15 | H2 | 179.6° | 179.9° |
| C13 | C12 | C17 | H3 | 179.8° | 180.0° |
| C13 | C12 | C11 | H16 | 15.9° | 38.5° |
| C13 | C12 | C11 | H17 | 135.3° | 158.5° |
| C12 | C13 | C14 | H18 | 179.6° | 179.7° |
| C11 | C12 | C13 | H1 | 0.4° | 0.0° |
| C11 | C12 | C17 | H3 | 0.7° | 0.0° |
| C12 | C11 | H16 | H17 | 119.1° | 119.9° |
| C22 | C20 | C21 | H4 | 118.9° | 120.0° |
| C22 | C20 | C21 | H5 | 53.7° | 63.3° |
| C22 | C20 | C21 | H6 | 173.7° | 176.6° |
| C22 | C20 | C21 | H7 | 66.3° | 56.6° |
| C20 | C22 | H8 | H9 | 120.0° | 120.0° |
| C20 | C22 | H8 | H10 | 120.0° | 120.1° |
| C20 | C22 | H9 | H10 | 120.0° | 120.0° |
| C20 | C21 | H5 | H6 | 120.0° | 120.0° |
| C20 | C21 | H5 | H7 | 120.0° | 119.9° |
| C20 | C21 | H6 | H7 | 120.0° | 120.0° |
| C21 | C20 | C22 | H8 | 51.7° | 48.6° |
| C21 | C20 | C22 | H9 | 68.3° | 168.6° |
| C21 | C20 | C22 | H10 | 171.7° | 71.4° |
| H1 | C13 | C14 | H18 | 0.4° | 0.0° |
| H2 | C15 | C14 | H18 | 0.4° | 0.0° |
| H4 | C20 | C21 | H5 | 65.2° | 56.7° |
| H4 | C20 | C21 | H6 | 54.8° | 63.4° |
| H4 | C20 | C21 | H7 | 174.8° | 176.6° |
| H4 | C20 | C22 | H8 | 67.2° | 168.6° |
| H4 | C20 | C22 | H9 | 172.8° | 71.4° |
| H4 | C20 | C22 | H10 | 52.9° | 48.5° |
| H5 | C21 | H6 | H7 | 119.9° | 120.0° |
| H8 | C22 | H9 | H10 | 120.0° | 120.0° |
| H11 | C24 | C25 | H19 | 0.7° | 0.2° |
| H12 | C06 | C07 | H13 | 0.1° | 0.3° |
| H20 | N03 | O04 | H21 | 178.1° | 0.0° |
