A1BTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N03 | doub | 1.29Å | 1.36Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.72Å | Aromatic |
| N03 | C04 | sing | 1.31Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.71Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.51Å | |
| C06 | N08 | doub | 1.31Å | 1.27Å | |
| C06 | N07 | sing | 1.38Å | 1.34Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N07 | sing | 1.40Å | 1.37Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N27 | sing | 1.40Å | 1.38Å | |
| N29 | C28 | doub | 1.31Å | 1.26Å | |
| C28 | N27 | sing | 1.38Å | 1.35Å | |
| C28 | C35 | sing | 1.47Å | 1.49Å | |
| C34 | C35 | doub | 1.35Å | 1.39Å | Aromatic |
| C34 | N33 | sing | 1.31Å | 1.38Å | Aromatic |
| C35 | S31 | sing | 1.76Å | 1.73Å | Aromatic |
| N33 | C32 | doub | 1.29Å | 1.37Å | Aromatic |
| S31 | C32 | sing | 1.71Å | 1.74Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C34 | H18 | sing | 1.08Å | 1.08Å | |
| N07 | H19 | sing | 0.97Å | 1.00Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å | |
| N18 | H21 | sing | 1.01Å | 1.00Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å | |
| N29 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C02 | S01 | 106.7° | 110.3° |
| C02 | N03 | C04 | 117.3° | 117.4° |
| N03 | C02 | H1 | 126.7° | 124.9° |
| C02 | S01 | C05 | 94.7° | 90.3° |
| S01 | C02 | H1 | 126.6° | 124.8° |
| N03 | C04 | C05 | 113.0° | 114.2° |
| N03 | C04 | H2 | 123.5° | 122.9° |
| C04 | C05 | S01 | 108.3° | 107.8° |
| C04 | C05 | C06 | 132.9° | 126.1° |
| C05 | C04 | H2 | 123.5° | 122.9° |
| S01 | C05 | C06 | 118.8° | 126.1° |
| C05 | C06 | N08 | 122.5° | 119.9° |
| C05 | C06 | N07 | 117.7° | 120.0° |
| N08 | C06 | N07 | 119.8° | 120.0° |
| C06 | N08 | H20 | 112.0° | 120.0° |
| C06 | N07 | C11 | 123.4° | 120.0° |
| C06 | N07 | H19 | 118.3° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C13 | C12 | C11 | 120.1° | 119.9° |
| C13 | C12 | H3 | 120.0° | 120.0° |
| C12 | C13 | H4 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C14 | C13 | H4 | 119.8° | 120.0° |
| C13 | C14 | H5 | 119.9° | 119.9° |
| C12 | C11 | N07 | 121.6° | 120.0° |
| C12 | C11 | C16 | 118.8° | 119.9° |
| C11 | C12 | H3 | 120.0° | 120.1° |
| N07 | C11 | C16 | 119.5° | 120.1° |
| C11 | N07 | H19 | 118.3° | 120.0° |
| C11 | C16 | C15 | 121.0° | 119.9° |
| C11 | C16 | H6 | 119.5° | 120.1° |
| C14 | C15 | C16 | 119.6° | 120.1° |
| C14 | C15 | C17 | 119.4° | 119.9° |
| C15 | C14 | H5 | 119.9° | 120.0° |
| C16 | C15 | C17 | 120.9° | 120.0° |
| C15 | C16 | H6 | 119.5° | 120.0° |
| C15 | C17 | N18 | 109.1° | 109.5° |
| C15 | C17 | H7 | 109.5° | 109.5° |
| C15 | C17 | H8 | 109.6° | 109.5° |
| C17 | N18 | C19 | 110.2° | 111.0° |
| N18 | C17 | H7 | 109.6° | 109.5° |
| N18 | C17 | H8 | 109.6° | 109.4° |
| C17 | N18 | H21 | 109.3° | 111.0° |
| N18 | C19 | C20 | 108.3° | 109.5° |
| N18 | C19 | H9 | 109.8° | 109.5° |
| N18 | C19 | H10 | 109.8° | 109.5° |
| C19 | N18 | H21 | 109.3° | 111.0° |
| C19 | C20 | C21 | 111.4° | 109.5° |
| C20 | C19 | H9 | 109.7° | 109.4° |
| C20 | C19 | H10 | 109.8° | 109.5° |
| C19 | C20 | H11 | 109.0° | 109.5° |
| C19 | C20 | H12 | 109.0° | 109.5° |
| C23 | C22 | C21 | 120.3° | 120.1° |
| C22 | C23 | C24 | 119.3° | 120.1° |
| C23 | C22 | H13 | 119.8° | 119.9° |
| C22 | C23 | H14 | 120.3° | 120.0° |
| C22 | C21 | C20 | 119.0° | 120.0° |
| C22 | C21 | C26 | 120.1° | 120.1° |
| C21 | C22 | H13 | 119.8° | 119.9° |
| C20 | C21 | C26 | 120.9° | 119.9° |
| C21 | C20 | H11 | 109.0° | 109.5° |
| C21 | C20 | H12 | 109.0° | 109.4° |
| C23 | C24 | C25 | 121.5° | 119.9° |
| C24 | C23 | H14 | 120.3° | 119.9° |
| C23 | C24 | H15 | 119.3° | 120.1° |
| C21 | C26 | C25 | 120.4° | 119.9° |
| C21 | C26 | H16 | 119.8° | 120.1° |
| C24 | C25 | C26 | 118.4° | 119.9° |
| C24 | C25 | N27 | 122.3° | 120.1° |
| C25 | C24 | H15 | 119.3° | 120.0° |
| C26 | C25 | N27 | 119.3° | 120.1° |
| C25 | C26 | H16 | 119.8° | 120.0° |
| C25 | N27 | C28 | 127.5° | 120.0° |
| C25 | N27 | H23 | 116.2° | 120.0° |
| N29 | C28 | N27 | 122.9° | 120.0° |
| N29 | C28 | C35 | 116.3° | 120.0° |
| C28 | N29 | H24 | 112.0° | 120.0° |
| N27 | C28 | C35 | 120.8° | 120.0° |
| C28 | N27 | H23 | 116.2° | 119.9° |
| C28 | C35 | C34 | 133.9° | 126.1° |
| C28 | C35 | S31 | 117.8° | 126.1° |
| C35 | C34 | N33 | 113.4° | 114.1° |
| C34 | C35 | S31 | 108.3° | 107.8° |
| C35 | C34 | H18 | 123.3° | 122.9° |
| C34 | N33 | C32 | 116.7° | 117.4° |
| N33 | C34 | H18 | 123.3° | 123.0° |
| C35 | S31 | C32 | 94.5° | 90.3° |
| N33 | C32 | S31 | 107.1° | 110.4° |
| N33 | C32 | H17 | 126.4° | 124.8° |
| S31 | C32 | H17 | 126.4° | 124.8° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C02 | S01 | H1 | 180.0° | 179.8° |
| C02 | N03 | C04 | C05 | 1.1° | 0.0° |
| N03 | C02 | S01 | C05 | 0.8° | 0.1° |
| C02 | N03 | C04 | H2 | 178.9° | 180.0° |
| S01 | C02 | N03 | C04 | 0.0° | 0.0° |
| C02 | S01 | C05 | C04 | 1.4° | 0.0° |
| C02 | S01 | C05 | C06 | 177.9° | 180.0° |
| N03 | C04 | C05 | H2 | 180.0° | 180.0° |
| N03 | C04 | C05 | S01 | 1.6° | 0.0° |
| N03 | C04 | C05 | C06 | 177.5° | 180.0° |
| C04 | N03 | C02 | H1 | 180.0° | 179.7° |
| C04 | C05 | S01 | C06 | 176.5° | 179.9° |
| C04 | C05 | C06 | N08 | 137.1° | 0.0° |
| C04 | C05 | C06 | N07 | 42.1° | 180.0° |
| S01 | C05 | C06 | N08 | 47.4° | 179.9° |
| S01 | C05 | C06 | N07 | 133.4° | 0.0° |
| C05 | S01 | C02 | H1 | 179.2° | 179.7° |
| S01 | C05 | C04 | H2 | 178.4° | 180.0° |
| C05 | C06 | N08 | N07 | 179.2° | 180.0° |
| C05 | C06 | N07 | C11 | 20.3° | 174.0° |
| C06 | C05 | C04 | H2 | 2.6° | 0.1° |
| C05 | C06 | N07 | H19 | 159.7° | 5.9° |
| C05 | C06 | N08 | H20 | 179.3° | 175.4° |
| N08 | C06 | N07 | C11 | 160.5° | 6.0° |
| N08 | C06 | N07 | H19 | 19.5° | 174.0° |
| C06 | N07 | C11 | C12 | 46.3° | 43.9° |
| C06 | N07 | C11 | H19 | 180.0° | 180.0° |
| C06 | N07 | C11 | C16 | 136.3° | 136.3° |
| N07 | C06 | N08 | H20 | 0.0° | 4.6° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | N07 | 179.1° | 180.0° |
| C13 | C12 | C11 | C16 | 1.7° | 0.2° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C12 | C13 | C14 | H5 | 178.2° | 180.0° |
| C14 | C13 | C12 | C11 | 2.0° | 0.0° |
| C13 | C14 | C15 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.4° | 0.3° |
| C13 | C14 | C15 | C17 | 179.6° | 180.0° |
| C14 | C13 | C12 | H3 | 178.0° | 180.0° |
| C12 | C11 | N07 | C16 | 177.4° | 179.8° |
| C12 | C11 | C16 | C15 | 1.3° | 0.5° |
| C11 | C12 | C13 | H4 | 178.0° | 180.0° |
| C12 | C11 | C16 | H6 | 178.7° | 179.7° |
| C12 | C11 | N07 | H19 | 133.7° | 136.1° |
| N07 | C11 | C16 | C15 | 178.7° | 179.7° |
| N07 | C11 | C12 | H3 | 0.9° | 0.0° |
| N07 | C11 | C16 | H6 | 1.3° | 0.1° |
| C11 | C16 | C15 | C14 | 1.1° | 0.5° |
| C11 | C16 | C15 | H6 | 180.0° | 179.8° |
| C11 | C16 | C15 | C17 | 179.8° | 179.7° |
| C16 | C11 | C12 | H3 | 178.3° | 179.8° |
| C16 | C11 | N07 | H19 | 43.7° | 43.7° |
| C14 | C15 | C16 | C17 | 179.1° | 179.7° |
| C14 | C15 | C17 | N18 | 57.4° | 90.0° |
| C15 | C14 | C13 | H4 | 178.2° | 180.0° |
| C14 | C15 | C16 | H6 | 178.9° | 179.7° |
| C14 | C15 | C17 | H7 | 62.5° | 150.0° |
| C14 | C15 | C17 | H8 | 177.4° | 30.0° |
| C16 | C15 | C17 | N18 | 121.6° | 89.7° |
| C16 | C15 | C14 | H5 | 178.7° | 179.8° |
| C16 | C15 | C17 | H7 | 118.4° | 30.3° |
| C16 | C15 | C17 | H8 | 1.7° | 150.3° |
| C15 | C17 | N18 | H7 | 119.9° | 120.0° |
| C15 | C17 | N18 | H8 | 120.0° | 120.0° |
| C15 | C17 | N18 | C19 | 173.2° | 180.0° |
| C17 | C15 | C14 | H5 | 0.4° | 0.0° |
| C17 | C15 | C16 | H6 | 0.2° | 0.0° |
| C15 | C17 | H7 | H8 | 120.2° | 120.0° |
| C15 | C17 | N18 | H21 | 53.1° | 56.0° |
| C17 | N18 | C19 | H21 | 120.1° | 124.0° |
| C17 | N18 | C19 | C20 | 178.0° | 180.0° |
| N18 | C17 | H7 | H8 | 120.2° | 120.0° |
| C17 | N18 | C19 | H9 | 62.2° | 60.0° |
| C17 | N18 | C19 | H10 | 58.2° | 59.9° |
| N18 | C19 | C20 | H9 | 119.8° | 120.0° |
| N18 | C19 | C20 | H10 | 119.8° | 120.1° |
| N18 | C19 | C20 | C21 | 171.7° | 180.0° |
| C19 | N18 | C17 | H7 | 66.8° | 60.0° |
| C19 | N18 | C17 | H8 | 53.3° | 60.1° |
| N18 | C19 | H9 | H10 | 120.6° | 120.1° |
| N18 | C19 | C20 | H11 | 68.0° | 60.0° |
| N18 | C19 | C20 | H12 | 51.4° | 60.0° |
| C19 | C20 | C21 | C22 | 94.4° | 89.7° |
| C19 | C20 | C21 | H11 | 120.3° | 120.0° |
| C19 | C20 | C21 | H12 | 120.3° | 120.0° |
| C19 | C20 | C21 | C26 | 86.2° | 90.0° |
| C20 | C19 | H9 | H10 | 120.5° | 119.9° |
| C19 | C20 | H11 | H12 | 119.1° | 120.0° |
| C20 | C19 | N18 | H21 | 57.9° | 56.0° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 180.0° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.6° | 0.3° |
| C22 | C23 | C24 | C25 | 0.8° | 0.0° |
| C22 | C23 | C24 | H15 | 179.2° | 179.9° |
| C22 | C21 | C20 | C26 | 179.4° | 179.7° |
| C21 | C22 | C23 | C24 | 0.5° | 0.1° |
| C22 | C21 | C26 | C25 | 1.0° | 0.6° |
| C22 | C21 | C20 | H11 | 145.3° | 150.3° |
| C22 | C21 | C20 | H12 | 25.9° | 30.3° |
| C21 | C22 | C23 | H14 | 179.5° | 180.0° |
| C22 | C21 | C26 | H16 | 179.0° | 179.7° |
| C20 | C21 | C26 | C25 | 179.6° | 179.7° |
| C21 | C20 | C19 | H9 | 51.9° | 60.0° |
| C21 | C20 | C19 | H10 | 68.5° | 59.9° |
| C21 | C20 | H11 | H12 | 119.1° | 120.0° |
| C20 | C21 | C22 | H13 | 0.0° | 0.0° |
| C20 | C21 | C26 | H16 | 0.4° | 0.1° |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.2° | 0.3° |
| C23 | C24 | C25 | N27 | 179.5° | 180.0° |
| C24 | C23 | C22 | H13 | 179.5° | 180.0° |
| C21 | C26 | C25 | C24 | 1.2° | 0.7° |
| C21 | C26 | C25 | H16 | 180.0° | 179.6° |
| C21 | C26 | C25 | N27 | 179.6° | 179.7° |
| C26 | C21 | C20 | H11 | 34.1° | 30.0° |
| C26 | C21 | C20 | H12 | 153.5° | 150.0° |
| C26 | C21 | C22 | H13 | 179.4° | 179.7° |
| C24 | C25 | C26 | N27 | 178.4° | 179.6° |
| C24 | C25 | N27 | C28 | 36.2° | 37.0° |
| C25 | C24 | C23 | H14 | 179.2° | 179.9° |
| C24 | C25 | C26 | H16 | 178.8° | 179.7° |
| C24 | C25 | N27 | H23 | 143.9° | 142.9° |
| C26 | C25 | N27 | C28 | 145.5° | 142.7° |
| C26 | C25 | C24 | H15 | 178.8° | 179.7° |
| C26 | C25 | N27 | H23 | 34.4° | 37.4° |
| C25 | N27 | C28 | N29 | 13.1° | 7.3° |
| C25 | N27 | C28 | H23 | 180.0° | 179.9° |
| C25 | N27 | C28 | C35 | 167.1° | 172.7° |
| N27 | C25 | C24 | H15 | 0.5° | 0.1° |
| N27 | C25 | C26 | H16 | 0.4° | 0.1° |
| N29 | C28 | N27 | C35 | 179.8° | 180.0° |
| N29 | C28 | C35 | C34 | 28.1° | 0.0° |
| N29 | C28 | C35 | S31 | 150.9° | 179.9° |
| N29 | C28 | N27 | H23 | 166.9° | 172.8° |
| N27 | C28 | C35 | C34 | 152.1° | 180.0° |
| N27 | C28 | C35 | S31 | 28.9° | 0.1° |
| N27 | C28 | N29 | H24 | 179.8° | 180.0° |
| C28 | C35 | C34 | S31 | 179.1° | 179.9° |
| C28 | C35 | C34 | N33 | 179.5° | 180.0° |
| C28 | C35 | S31 | C32 | 179.7° | 179.9° |
| C28 | C35 | C34 | H18 | 0.5° | 0.1° |
| C35 | C28 | N27 | H23 | 12.8° | 7.2° |
| C35 | C28 | N29 | H24 | 0.0° | 0.0° |
| C35 | C34 | N33 | H18 | 180.0° | 179.9° |
| C35 | C34 | N33 | C32 | 0.3° | 0.1° |
| C34 | C35 | S31 | C32 | 0.4° | 0.2° |
| N33 | C34 | C35 | S31 | 0.5° | 0.1° |
| C34 | N33 | C32 | S31 | 0.1° | 0.2° |
| C34 | N33 | C32 | H17 | 179.9° | 179.9° |
| C35 | S31 | C32 | N33 | 0.3° | 0.2° |
| C35 | S31 | C32 | H17 | 179.7° | 179.9° |
| S31 | C35 | C34 | H18 | 179.5° | 180.0° |
| N33 | C32 | S31 | H17 | 180.0° | 179.7° |
| C32 | N33 | C34 | H18 | 179.7° | 179.8° |
| H3 | C12 | C13 | H4 | 2.0° | 0.0° |
| H4 | C13 | C14 | H5 | 1.8° | 0.0° |
| H7 | C17 | N18 | H21 | 173.0° | 176.0° |
| H8 | C17 | N18 | H21 | 66.9° | 63.9° |
| H9 | C19 | C20 | H11 | 172.2° | 60.0° |
| H9 | C19 | C20 | H12 | 68.4° | 180.0° |
| H9 | C19 | N18 | H21 | 177.7° | 64.0° |
| H10 | C19 | C20 | H11 | 51.8° | 179.9° |
| H10 | C19 | C20 | H12 | 171.2° | 60.1° |
| H10 | C19 | N18 | H21 | 61.9° | 176.0° |
| H13 | C22 | C23 | H14 | 0.5° | 0.1° |
| H14 | C23 | C24 | H15 | 0.8° | 0.0° |
