A1BHY
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 | 1.41Å | |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| C02 | C05 | sing | 1.48Å | 1.54Å | |
| C23 | C05 | doub | 1.40Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | S18 | sing | 1.81Å | 1.80Å | |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| N16 | C17 | doub | 1.32Å | 1.31Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.30Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.46Å | |
| S18 | O19 | doub | 1.42Å | 1.44Å | |
| S18 | N10 | sing | 1.66Å | 1.69Å | |
| S18 | O21 | doub | 1.42Å | 1.46Å | |
| C17 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.45Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| 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 | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| N03 | H16 | sing | 0.97Å | 1.00Å | |
| O04 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 114.8° | 120.0° |
| O01 | C02 | C05 | 126.5° | 120.0° |
| O04 | N03 | C02 | 127.7° | 120.0° |
| O04 | N03 | H16 | 116.1° | 120.0° |
| N03 | O04 | H17 | 109.5° | 114.0° |
| N03 | C02 | C05 | 118.0° | 120.0° |
| C02 | N03 | H16 | 116.2° | 120.0° |
| C02 | C05 | C23 | 118.3° | 120.1° |
| C02 | C05 | C06 | 123.2° | 120.2° |
| C05 | C23 | C22 | 121.1° | 119.8° |
| C23 | C05 | C06 | 118.3° | 119.7° |
| C05 | C23 | H15 | 119.5° | 120.1° |
| C23 | C22 | C08 | 121.0° | 120.1° |
| C23 | C22 | H7 | 119.5° | 119.9° |
| C22 | C23 | H15 | 119.5° | 120.0° |
| C05 | C06 | C07 | 120.9° | 119.9° |
| C05 | C06 | H8 | 119.5° | 120.0° |
| C22 | C08 | C07 | 118.7° | 120.3° |
| C22 | C08 | C09 | 119.6° | 119.9° |
| C08 | C22 | H7 | 119.5° | 119.9° |
| C06 | C07 | C08 | 120.0° | 120.1° |
| C07 | C06 | H8 | 119.6° | 120.1° |
| C06 | C07 | H9 | 120.0° | 119.9° |
| C20 | S18 | O19 | 112.0° | 110.6° |
| C20 | S18 | N10 | 109.7° | 104.4° |
| C20 | S18 | O21 | 111.0° | 110.5° |
| S18 | C20 | H4 | 109.5° | 109.4° |
| S18 | C20 | H5 | 109.5° | 109.5° |
| S18 | C20 | H6 | 109.5° | 109.4° |
| C07 | C08 | C09 | 121.6° | 119.9° |
| C08 | C07 | H9 | 120.0° | 119.9° |
| C08 | C09 | N10 | 111.8° | 109.5° |
| C08 | C09 | H10 | 108.9° | 109.5° |
| C08 | C09 | H11 | 108.9° | 109.5° |
| C17 | N16 | C15 | 122.3° | 121.7° |
| N16 | C17 | C12 | 121.0° | 120.7° |
| N16 | C17 | H3 | 119.5° | 119.6° |
| N16 | C15 | C14 | 119.9° | 120.8° |
| N16 | C15 | H2 | 120.0° | 119.6° |
| C09 | N10 | S18 | 116.4° | 120.0° |
| C09 | N10 | C11 | 119.5° | 120.0° |
| N10 | C09 | H10 | 108.9° | 109.4° |
| N10 | C09 | H11 | 108.9° | 109.4° |
| O19 | S18 | N10 | 111.0° | 104.3° |
| O19 | S18 | O21 | 102.5° | 121.1° |
| N10 | S18 | O21 | 110.5° | 104.2° |
| S18 | N10 | C11 | 118.3° | 120.0° |
| C17 | C12 | C11 | 121.7° | 120.3° |
| C17 | C12 | C13 | 118.9° | 119.2° |
| C12 | C17 | H3 | 119.5° | 119.7° |
| N10 | C11 | C12 | 111.8° | 109.5° |
| N10 | C11 | H12 | 108.9° | 109.5° |
| N10 | C11 | H13 | 108.9° | 109.5° |
| C15 | C14 | C13 | 119.8° | 119.2° |
| C14 | C15 | H2 | 120.0° | 119.7° |
| C15 | C14 | H14 | 120.1° | 120.4° |
| C11 | C12 | C13 | 119.4° | 120.5° |
| C12 | C11 | H12 | 108.9° | 109.5° |
| C12 | C11 | H13 | 108.9° | 109.5° |
| C12 | C13 | C14 | 118.1° | 118.4° |
| C12 | C13 | H1 | 121.0° | 120.8° |
| C14 | C13 | H1 | 121.0° | 120.8° |
| C13 | C14 | H14 | 120.1° | 120.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | O04 | 5.6° | 0.1° |
| O01 | C02 | N03 | C05 | 171.3° | 179.9° |
| O01 | C02 | C05 | C23 | 21.9° | 180.0° |
| O01 | C02 | C05 | C06 | 163.8° | 0.0° |
| O01 | C02 | N03 | H16 | 174.4° | 180.0° |
| O04 | N03 | C02 | H16 | 180.0° | 179.9° |
| O04 | N03 | C02 | C05 | 176.9° | 180.0° |
| N03 | C02 | C05 | C23 | 148.3° | 0.1° |
| N03 | C02 | C05 | C06 | 26.0° | 180.0° |
| C02 | N03 | O04 | H17 | 2.8° | 180.0° |
| C02 | C05 | C23 | C06 | 174.6° | 179.9° |
| C02 | C05 | C23 | C22 | 176.8° | 180.0° |
| C02 | C05 | C06 | C07 | 176.5° | 179.7° |
| C02 | C05 | C06 | H8 | 3.5° | 0.0° |
| C02 | C05 | C23 | H15 | 3.2° | 0.1° |
| C05 | C02 | N03 | H16 | 3.1° | 0.1° |
| C05 | C23 | C22 | H15 | 180.0° | 179.9° |
| C05 | C23 | C22 | C08 | 1.5° | 0.0° |
| C23 | C05 | C06 | C07 | 2.3° | 0.3° |
| C05 | C23 | C22 | H7 | 178.5° | 179.7° |
| C23 | C05 | C06 | H8 | 177.7° | 179.9° |
| C22 | C23 | C05 | C06 | 2.2° | 0.1° |
| C23 | C22 | C08 | H7 | 180.0° | 179.7° |
| C23 | C22 | C08 | C07 | 0.7° | 0.4° |
| C23 | C22 | C08 | C09 | 179.5° | 179.8° |
| C05 | C06 | C07 | H8 | 180.0° | 179.7° |
| C05 | C06 | C07 | C08 | 1.5° | 0.6° |
| C05 | C06 | C07 | H9 | 178.5° | 180.0° |
| C06 | C05 | C23 | H15 | 177.8° | 179.9° |
| C22 | C08 | C07 | C06 | 0.7° | 0.7° |
| C22 | C08 | C07 | C09 | 178.8° | 179.9° |
| C22 | C08 | C09 | N10 | 38.6° | 90.1° |
| C22 | C08 | C07 | H9 | 179.3° | 180.0° |
| C22 | C08 | C09 | H10 | 81.8° | 150.0° |
| C22 | C08 | C09 | H11 | 158.9° | 29.9° |
| C08 | C22 | C23 | H15 | 178.5° | 179.9° |
| C06 | C07 | C08 | H9 | 180.0° | 179.4° |
| C06 | C07 | C08 | C09 | 179.5° | 179.5° |
| C20 | S18 | N10 | C09 | 48.0° | 90.0° |
| C20 | S18 | O19 | N10 | 123.0° | 111.7° |
| C20 | S18 | O19 | O21 | 119.0° | 131.6° |
| C20 | S18 | N10 | O21 | 122.6° | 116.1° |
| C20 | S18 | N10 | C11 | 158.9° | 90.0° |
| S18 | C20 | H4 | H5 | 120.0° | 120.0° |
| S18 | C20 | H4 | H6 | 120.0° | 119.9° |
| S18 | C20 | H5 | H6 | 120.0° | 119.9° |
| C07 | C08 | C09 | N10 | 142.6° | 90.1° |
| C07 | C08 | C22 | H7 | 179.3° | 179.9° |
| C08 | C07 | C06 | H8 | 178.5° | 179.7° |
| C07 | C08 | C09 | H10 | 97.0° | 29.9° |
| C07 | C08 | C09 | H11 | 22.3° | 150.0° |
| C08 | C09 | N10 | H10 | 120.3° | 120.0° |
| C08 | C09 | N10 | H11 | 120.3° | 120.0° |
| C08 | C09 | N10 | S18 | 120.3° | 95.0° |
| C08 | C09 | N10 | C11 | 86.9° | 85.0° |
| C09 | C08 | C22 | H7 | 0.5° | 0.1° |
| C09 | C08 | C07 | H9 | 0.5° | 0.1° |
| C08 | C09 | H10 | H11 | 118.9° | 120.1° |
| N16 | C17 | C12 | H3 | 180.0° | 179.9° |
| C17 | N16 | C15 | C14 | 0.1° | 0.3° |
| N16 | C17 | C12 | C11 | 179.7° | 179.9° |
| N16 | C17 | C12 | C13 | 0.3° | 0.0° |
| C17 | N16 | C15 | H2 | 179.9° | 179.6° |
| C15 | N16 | C17 | C12 | 0.1° | 0.3° |
| N16 | C15 | C14 | H2 | 180.0° | 179.9° |
| N16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | N16 | C17 | H3 | 179.9° | 179.7° |
| N16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C09 | N10 | S18 | O19 | 172.3° | 26.1° |
| C09 | N10 | S18 | C11 | 153.1° | 180.0° |
| C09 | N10 | S18 | O21 | 74.6° | 154.0° |
| C09 | N10 | C11 | C12 | 120.2° | 85.0° |
| N10 | C09 | H10 | H11 | 119.0° | 120.0° |
| C09 | N10 | C11 | H12 | 119.5° | 35.0° |
| C09 | N10 | C11 | H13 | 0.1° | 154.9° |
| O19 | S18 | N10 | O21 | 113.0° | 127.9° |
| O19 | S18 | N10 | C11 | 34.5° | 153.9° |
| O19 | S18 | C20 | H4 | 180.0° | 60.0° |
| O19 | S18 | C20 | H5 | 60.0° | 180.0° |
| O19 | S18 | C20 | H6 | 60.0° | 60.0° |
| S18 | N10 | C11 | C12 | 87.5° | 95.1° |
| N10 | S18 | C20 | H4 | 56.2° | 51.7° |
| N10 | S18 | C20 | H5 | 176.3° | 68.4° |
| N10 | S18 | C20 | H6 | 63.7° | 171.6° |
| S18 | N10 | C09 | H10 | 0.0° | 145.0° |
| S18 | N10 | C09 | H11 | 119.4° | 25.0° |
| S18 | N10 | C11 | H12 | 32.9° | 145.0° |
| S18 | N10 | C11 | H13 | 152.2° | 25.0° |
| O21 | S18 | N10 | C11 | 78.5° | 26.1° |
| O21 | S18 | C20 | H4 | 66.1° | 163.2° |
| O21 | S18 | C20 | H5 | 53.9° | 43.2° |
| O21 | S18 | C20 | H6 | 173.9° | 76.8° |
| C17 | C12 | C11 | N10 | 67.0° | 90.0° |
| C17 | C12 | C11 | C13 | 179.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.4° | 0.3° |
| C17 | C12 | C13 | H1 | 179.7° | 180.0° |
| C17 | C12 | C11 | H12 | 172.6° | 150.0° |
| C17 | C12 | C11 | H13 | 53.3° | 30.0° |
| N10 | C11 | C12 | H12 | 120.4° | 120.0° |
| N10 | C11 | C12 | H13 | 120.3° | 120.1° |
| N10 | C11 | C12 | C13 | 113.0° | 89.9° |
| C11 | N10 | C09 | H10 | 152.8° | 35.0° |
| C11 | N10 | C09 | H11 | 33.4° | 155.0° |
| N10 | C11 | H12 | H13 | 118.9° | 120.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.3° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 179.8° |
| C11 | C12 | C13 | H1 | 0.3° | 0.1° |
| C11 | C12 | C17 | H3 | 0.3° | 0.0° |
| C12 | C11 | H12 | H13 | 118.9° | 120.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C17 | H3 | 179.7° | 180.0° |
| C13 | C12 | C11 | H12 | 7.3° | 30.0° |
| C13 | C12 | C11 | H13 | 126.6° | 150.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| H1 | C13 | C14 | H14 | 0.2° | 0.0° |
| H2 | C15 | C14 | H14 | 0.0° | 0.0° |
| H4 | C20 | H5 | H6 | 120.0° | 120.1° |
| H7 | C22 | C23 | H15 | 1.5° | 0.2° |
| H8 | C06 | C07 | H9 | 1.5° | 0.3° |
| H16 | N03 | O04 | H17 | 177.3° | 0.1° |
