A1BHW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| N09 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| O19 | C16 | doub | 1.22Å | 1.17Å | |
| O18 | N17 | sing | 1.42Å | 1.42Å | |
| C16 | N17 | sing | 1.35Å | 1.46Å | |
| C16 | C15 | sing | 1.48Å | 1.56Å | |
| C04 | N03 | sing | 1.47Å | 1.46Å | |
| C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.43Å | |
| N03 | S02 | sing | 1.66Å | 1.70Å | |
| N03 | C11 | sing | 1.46Å | 1.49Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| S02 | O27 | doub | 1.42Å | 1.44Å | |
| S02 | C22 | sing | 1.81Å | 1.84Å | |
| C23 | C24 | sing | 1.55Å | 1.38Å | |
| C23 | C22 | sing | 1.55Å | 1.66Å | |
| C24 | C25 | sing | 1.54Å | 1.60Å | |
| C22 | C26 | sing | 1.54Å | 1.37Å | |
| C26 | C25 | sing | 1.54Å | 1.60Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| N17 | H22 | sing | 0.97Å | 1.00Å | |
| O18 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | N09 | 118.5° | 120.7° |
| C08 | C07 | C06 | 119.8° | 119.2° |
| C08 | C07 | H9 | 120.1° | 120.4° |
| C07 | C08 | H10 | 120.7° | 119.6° |
| C08 | N09 | C10 | 124.7° | 121.8° |
| N09 | C08 | H10 | 120.8° | 119.6° |
| C07 | C06 | C05 | 118.2° | 118.4° |
| C07 | C06 | H8 | 120.9° | 120.8° |
| C06 | C07 | H9 | 120.1° | 120.4° |
| N09 | C10 | C05 | 118.7° | 120.7° |
| N09 | C10 | H1 | 120.7° | 119.6° |
| C10 | C05 | C06 | 119.9° | 119.2° |
| C10 | C05 | C04 | 120.2° | 120.4° |
| C05 | C10 | H1 | 120.6° | 119.6° |
| C06 | C05 | C04 | 119.9° | 120.4° |
| C05 | C06 | H8 | 120.9° | 120.8° |
| C05 | C04 | N03 | 115.1° | 109.4° |
| C05 | C04 | H6 | 108.0° | 109.4° |
| C05 | C04 | H7 | 108.0° | 109.5° |
| O19 | C16 | N17 | 119.6° | 120.0° |
| O19 | C16 | C15 | 119.7° | 120.0° |
| O18 | N17 | C16 | 123.3° | 120.0° |
| O18 | N17 | H22 | 118.3° | 120.0° |
| N17 | O18 | H23 | 109.5° | 114.0° |
| N17 | C16 | C15 | 120.8° | 120.1° |
| C16 | N17 | H22 | 118.4° | 119.9° |
| C16 | C15 | C20 | 120.7° | 120.1° |
| C16 | C15 | C14 | 118.7° | 120.2° |
| C04 | N03 | S02 | 116.8° | 120.0° |
| C04 | N03 | C11 | 120.1° | 120.0° |
| N03 | C04 | H6 | 108.0° | 109.5° |
| N03 | C04 | H7 | 108.0° | 109.5° |
| C15 | C20 | C21 | 119.6° | 119.8° |
| C20 | C15 | C14 | 120.7° | 119.7° |
| C15 | C20 | H11 | 120.2° | 120.1° |
| C20 | C21 | C12 | 119.1° | 120.2° |
| C21 | C20 | H11 | 120.2° | 120.1° |
| C20 | C21 | H12 | 120.4° | 119.9° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C15 | C14 | H5 | 120.0° | 120.1° |
| C21 | C12 | C13 | 121.3° | 120.3° |
| C21 | C12 | C11 | 120.4° | 119.9° |
| C12 | C21 | H12 | 120.5° | 119.9° |
| O01 | S02 | N03 | 109.1° | 104.3° |
| O01 | S02 | O27 | 107.5° | 121.0° |
| O01 | S02 | C22 | 113.2° | 110.5° |
| S02 | N03 | C11 | 111.0° | 120.0° |
| N03 | S02 | O27 | 110.1° | 104.3° |
| N03 | S02 | C22 | 109.2° | 104.5° |
| N03 | C11 | C12 | 110.1° | 109.5° |
| N03 | C11 | H2 | 109.3° | 109.5° |
| N03 | C11 | H3 | 109.3° | 109.5° |
| C14 | C13 | C12 | 119.4° | 120.2° |
| C14 | C13 | H4 | 120.3° | 119.9° |
| C13 | C14 | H5 | 120.1° | 120.1° |
| C13 | C12 | C11 | 118.4° | 119.9° |
| C12 | C13 | H4 | 120.3° | 119.9° |
| C12 | C11 | H2 | 109.3° | 109.5° |
| C12 | C11 | H3 | 109.3° | 109.4° |
| O27 | S02 | C22 | 107.8° | 110.6° |
| S02 | C22 | C23 | 111.5° | 110.6° |
| S02 | C22 | C26 | 109.8° | 110.5° |
| S02 | C22 | H13 | 107.0° | 110.4° |
| C24 | C23 | C22 | 107.3° | 102.8° |
| C23 | C24 | C25 | 105.6° | 104.2° |
| C24 | C23 | H14 | 110.0° | 110.8° |
| C24 | C23 | H15 | 110.0° | 110.8° |
| C23 | C24 | H16 | 110.4° | 110.5° |
| C23 | C24 | H17 | 110.4° | 110.5° |
| C23 | C22 | C26 | 106.6° | 104.2° |
| C23 | C22 | H13 | 108.9° | 110.5° |
| C22 | C23 | H14 | 110.0° | 110.7° |
| C22 | C23 | H15 | 110.0° | 110.7° |
| C24 | C25 | C26 | 105.6° | 106.6° |
| C25 | C24 | H16 | 110.4° | 110.5° |
| C25 | C24 | H17 | 110.5° | 110.5° |
| C24 | C25 | H18 | 110.4° | 110.0° |
| C24 | C25 | H19 | 110.4° | 110.0° |
| C22 | C26 | C25 | 107.1° | 106.6° |
| C26 | C22 | H13 | 113.0° | 110.5° |
| C22 | C26 | H20 | 110.1° | 110.0° |
| C22 | C26 | H21 | 110.0° | 110.0° |
| C26 | C25 | H18 | 110.4° | 110.0° |
| C26 | C25 | H19 | 110.4° | 110.1° |
| C25 | C26 | H20 | 110.0° | 110.0° |
| C25 | C26 | H21 | 110.1° | 110.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 110.8° |
| H16 | C24 | H17 | 109.5° | 110.5° |
| H18 | C25 | H19 | 109.5° | 110.0° |
| H20 | C26 | H21 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | N09 | H10 | 180.0° | 179.8° |
| C08 | C07 | C06 | H9 | 180.0° | 179.9° |
| C07 | C08 | N09 | C10 | 2.8° | 0.5° |
| C08 | C07 | C06 | C05 | 0.8° | 0.0° |
| C08 | C07 | C06 | H8 | 179.1° | 180.0° |
| N09 | C08 | C07 | C06 | 1.9° | 0.3° |
| C08 | N09 | C10 | C05 | 2.5° | 0.5° |
| C08 | N09 | C10 | H1 | 177.5° | 179.8° |
| N09 | C08 | C07 | H9 | 178.1° | 179.8° |
| C07 | C06 | C05 | C10 | 0.5° | 0.0° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.4° | 180.0° |
| C06 | C07 | C08 | H10 | 178.1° | 180.0° |
| N09 | C10 | C05 | H1 | 180.0° | 179.7° |
| N09 | C10 | C05 | C06 | 1.3° | 0.3° |
| N09 | C10 | C05 | C04 | 178.6° | 179.7° |
| C10 | N09 | C08 | H10 | 177.2° | 179.7° |
| C10 | C05 | C06 | C04 | 179.9° | 180.0° |
| C10 | C05 | C04 | N03 | 104.1° | 95.6° |
| C10 | C05 | C04 | H6 | 16.7° | 144.3° |
| C10 | C05 | C04 | H7 | 135.1° | 24.3° |
| C10 | C05 | C06 | H8 | 179.5° | 180.0° |
| C06 | C05 | C04 | N03 | 76.0° | 84.3° |
| C06 | C05 | C10 | H1 | 178.7° | 180.0° |
| C06 | C05 | C04 | H6 | 163.2° | 35.7° |
| C06 | C05 | C04 | H7 | 44.8° | 155.7° |
| C05 | C06 | C07 | H9 | 179.2° | 179.9° |
| C05 | C04 | N03 | H6 | 120.8° | 120.0° |
| C05 | C04 | N03 | H7 | 120.8° | 120.0° |
| C05 | C04 | N03 | S02 | 107.2° | 98.7° |
| C05 | C04 | N03 | C11 | 113.6° | 81.4° |
| C04 | C05 | C10 | H1 | 1.3° | 0.0° |
| C05 | C04 | H6 | H7 | 117.4° | 120.0° |
| C04 | C05 | C06 | H8 | 0.6° | 0.0° |
| O19 | C16 | N17 | O18 | 0.9° | 0.0° |
| O19 | C16 | N17 | C15 | 177.6° | 180.0° |
| O19 | C16 | C15 | C20 | 10.0° | 180.0° |
| O19 | C16 | C15 | C14 | 171.1° | 0.0° |
| O19 | C16 | N17 | H22 | 179.1° | 180.0° |
| O18 | N17 | C16 | H22 | 180.0° | 180.0° |
| O18 | N17 | C16 | C15 | 178.5° | 180.0° |
| N17 | C16 | C15 | C20 | 167.6° | 0.1° |
| N17 | C16 | C15 | C14 | 11.3° | 180.0° |
| C16 | N17 | O18 | H23 | 0.4° | 180.0° |
| C16 | C15 | C20 | C14 | 178.8° | 179.9° |
| C16 | C15 | C20 | C21 | 178.8° | 179.8° |
| C16 | C15 | C14 | C13 | 178.8° | 180.0° |
| C16 | C15 | C14 | H5 | 1.2° | 0.1° |
| C16 | C15 | C20 | H11 | 1.2° | 0.1° |
| C15 | C16 | N17 | H22 | 1.5° | 0.0° |
| C04 | N03 | S02 | O01 | 42.4° | 155.9° |
| C04 | N03 | S02 | C11 | 142.8° | 179.9° |
| C04 | N03 | C11 | C12 | 67.8° | 85.1° |
| C04 | N03 | S02 | O27 | 160.1° | 28.0° |
| C04 | N03 | S02 | C22 | 81.7° | 88.1° |
| C04 | N03 | C11 | H2 | 52.3° | 34.9° |
| C04 | N03 | C11 | H3 | 172.2° | 154.9° |
| N03 | C04 | H6 | H7 | 117.4° | 120.0° |
| C15 | C20 | C21 | H11 | 180.0° | 179.9° |
| C15 | C20 | C21 | C12 | 0.2° | 0.4° |
| C20 | C15 | C14 | C13 | 0.0° | 0.1° |
| C20 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C20 | C21 | H12 | 179.8° | 180.0° |
| C21 | C20 | C15 | C14 | 0.1° | 0.2° |
| C20 | C21 | C12 | H12 | 180.0° | 179.5° |
| C20 | C21 | C12 | C13 | 0.3° | 0.5° |
| C20 | C21 | C12 | C11 | 179.8° | 179.7° |
| C15 | C14 | C13 | H5 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H4 | 179.8° | 180.0° |
| C14 | C15 | C20 | H11 | 179.9° | 180.0° |
| C21 | C12 | C11 | N03 | 40.2° | 85.6° |
| C21 | C12 | C13 | C14 | 0.3° | 0.2° |
| C21 | C12 | C13 | C11 | 179.9° | 179.8° |
| C21 | C12 | C11 | H2 | 160.3° | 34.5° |
| C21 | C12 | C11 | H3 | 79.8° | 154.4° |
| C21 | C12 | C13 | H4 | 179.7° | 179.7° |
| C12 | C21 | C20 | H11 | 179.8° | 179.7° |
| O01 | S02 | N03 | O27 | 117.7° | 127.8° |
| O01 | S02 | N03 | C22 | 124.1° | 116.1° |
| O01 | S02 | N03 | C11 | 174.8° | 24.2° |
| O01 | S02 | O27 | C22 | 122.3° | 131.5° |
| O01 | S02 | C22 | C23 | 52.9° | 173.0° |
| O01 | S02 | C22 | C26 | 65.1° | 72.2° |
| O01 | S02 | C22 | H13 | 171.9° | 50.4° |
| S02 | N03 | C11 | C12 | 150.9° | 94.8° |
| N03 | S02 | O27 | C22 | 119.0° | 111.8° |
| N03 | S02 | C22 | C23 | 68.7° | 61.4° |
| N03 | S02 | C22 | C26 | 173.2° | 176.2° |
| S02 | N03 | C11 | H2 | 89.0° | 145.1° |
| S02 | N03 | C11 | H3 | 30.8° | 25.2° |
| S02 | N03 | C04 | H6 | 132.0° | 141.3° |
| S02 | N03 | C04 | H7 | 13.6° | 21.3° |
| N03 | S02 | C22 | H13 | 50.2° | 61.2° |
| N03 | C11 | C12 | C13 | 139.7° | 94.6° |
| N03 | C11 | C12 | H2 | 120.1° | 120.0° |
| N03 | C11 | C12 | H3 | 120.1° | 120.0° |
| C11 | N03 | S02 | O27 | 57.1° | 152.0° |
| C11 | N03 | S02 | C22 | 61.0° | 91.9° |
| N03 | C11 | H2 | H3 | 119.7° | 120.0° |
| C11 | N03 | C04 | H6 | 7.2° | 38.6° |
| C11 | N03 | C04 | H7 | 125.6° | 158.7° |
| C14 | C13 | C12 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C13 | C12 | C11 | H2 | 19.6° | 145.3° |
| C13 | C12 | C11 | H3 | 100.3° | 25.4° |
| C12 | C13 | C14 | H5 | 179.9° | 179.9° |
| C13 | C12 | C21 | H12 | 179.6° | 180.0° |
| C12 | C11 | H2 | H3 | 119.7° | 120.0° |
| C11 | C12 | C13 | H4 | 0.2° | 0.1° |
| C11 | C12 | C21 | H12 | 0.2° | 0.2° |
| O27 | S02 | C22 | C23 | 171.7° | 50.3° |
| O27 | S02 | C22 | C26 | 53.7° | 64.5° |
| O27 | S02 | C22 | H13 | 69.4° | 172.9° |
| S02 | C22 | C23 | C24 | 149.5° | 156.7° |
| S02 | C22 | C23 | C26 | 119.9° | 118.7° |
| S02 | C22 | C23 | H13 | 117.9° | 122.6° |
| S02 | C22 | C26 | H13 | 119.4° | 122.5° |
| S02 | C22 | C26 | C25 | 139.2° | 142.4° |
| S02 | C22 | C23 | H14 | 29.9° | 85.0° |
| S02 | C22 | C23 | H15 | 90.8° | 38.3° |
| S02 | C22 | C26 | H20 | 19.6° | 23.2° |
| S02 | C22 | C26 | H21 | 101.2° | 98.3° |
| C24 | C23 | C22 | H14 | 119.6° | 118.3° |
| C24 | C23 | C22 | H15 | 119.7° | 118.4° |
| C23 | C24 | C25 | H16 | 119.4° | 118.7° |
| C23 | C24 | C25 | H17 | 119.4° | 118.7° |
| C24 | C23 | C22 | C26 | 29.6° | 38.0° |
| C23 | C24 | C25 | C26 | 15.1° | 23.6° |
| C24 | C23 | C22 | H13 | 92.6° | 80.7° |
| C24 | C23 | H14 | H15 | 121.0° | 123.4° |
| C23 | C24 | H16 | H17 | 121.8° | 122.7° |
| C23 | C24 | C25 | H18 | 134.5° | 142.9° |
| C23 | C24 | C25 | H19 | 104.2° | 95.7° |
| C22 | C23 | C24 | C25 | 25.5° | 38.0° |
| C23 | C22 | C26 | H13 | 119.6° | 118.7° |
| C23 | C22 | C26 | C25 | 18.2° | 23.6° |
| C22 | C23 | H14 | H15 | 121.0° | 123.3° |
| C22 | C23 | C24 | H16 | 93.9° | 80.7° |
| C22 | C23 | C24 | H17 | 144.9° | 156.6° |
| C23 | C22 | C26 | H20 | 101.4° | 95.6° |
| C23 | C22 | C26 | H21 | 137.8° | 142.9° |
| C24 | C25 | C26 | C22 | 3.8° | 0.0° |
| C24 | C25 | C26 | H18 | 119.4° | 119.3° |
| C24 | C25 | C26 | H19 | 119.4° | 119.3° |
| C25 | C24 | C23 | H14 | 94.1° | 156.3° |
| C25 | C24 | C23 | H15 | 145.2° | 80.4° |
| C25 | C24 | H16 | H17 | 121.8° | 122.5° |
| C24 | C25 | H18 | H19 | 121.8° | 121.3° |
| C24 | C25 | C26 | H20 | 115.8° | 119.3° |
| C24 | C25 | C26 | H21 | 123.5° | 119.3° |
| C22 | C26 | C25 | H20 | 119.6° | 119.3° |
| C22 | C26 | C25 | H21 | 119.6° | 119.3° |
| C26 | C22 | C23 | H14 | 90.1° | 156.3° |
| C26 | C22 | C23 | H15 | 149.3° | 80.4° |
| C22 | C26 | C25 | H18 | 115.5° | 119.3° |
| C22 | C26 | C25 | H19 | 123.2° | 119.3° |
| C22 | C26 | H20 | H21 | 121.1° | 121.5° |
| C25 | C26 | C22 | H13 | 101.4° | 95.1° |
| C26 | C25 | C24 | H16 | 104.2° | 95.1° |
| C26 | C25 | C24 | H17 | 134.5° | 142.3° |
| C26 | C25 | H18 | H19 | 121.8° | 121.5° |
| C25 | C26 | H20 | H21 | 121.1° | 121.4° |
| H4 | C13 | C14 | H5 | 0.2° | 0.1° |
| H8 | C06 | C07 | H9 | 0.8° | 0.1° |
| H9 | C07 | C08 | H10 | 1.9° | 0.1° |
| H11 | C20 | C21 | H12 | 0.3° | 0.2° |
| H13 | C22 | C23 | H14 | 147.7° | 37.6° |
| H13 | C22 | C23 | H15 | 27.0° | 160.9° |
| H13 | C22 | C26 | H20 | 139.0° | 145.7° |
| H13 | C22 | C26 | H21 | 18.2° | 24.2° |
| H14 | C23 | C24 | H16 | 146.5° | 37.6° |
| H14 | C23 | C24 | H17 | 25.3° | 85.1° |
| H15 | C23 | C24 | H16 | 25.8° | 160.9° |
| H15 | C23 | C24 | H17 | 95.4° | 38.3° |
| H16 | C24 | C25 | H18 | 15.1° | 24.2° |
| H16 | C24 | C25 | H19 | 136.4° | 145.5° |
| H17 | C24 | C25 | H18 | 106.1° | 98.4° |
| H17 | C24 | C25 | H19 | 15.2° | 23.0° |
| H18 | C25 | C26 | H20 | 124.8° | 121.5° |
| H18 | C25 | C26 | H21 | 4.1° | 0.0° |
| H19 | C25 | C26 | H20 | 3.6° | 0.0° |
| H19 | C25 | C26 | H21 | 117.2° | 121.4° |
| H22 | N17 | O18 | H23 | 179.6° | 0.1° |






