A1BT5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C02 | doub | 1.29Å | 1.36Å | Aromatic |
| N03 | C04 | sing | 1.31Å | 1.37Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.72Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.37Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.71Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.50Å | |
| C06 | N08 | doub | 1.31Å | 1.26Å | |
| C06 | N07 | sing | 1.38Å | 1.34Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N07 | C11 | sing | 1.40Å | 1.37Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| N29 | C28 | doub | 1.31Å | 1.26Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N27 | sing | 1.40Å | 1.36Å | |
| N27 | C28 | sing | 1.38Å | 1.34Å | |
| C28 | C35 | sing | 1.47Å | 1.51Å | |
| C35 | C34 | doub | 1.35Å | 1.39Å | Aromatic |
| C35 | S31 | sing | 1.76Å | 1.73Å | Aromatic |
| C34 | N33 | sing | 1.31Å | 1.37Å | Aromatic |
| S31 | C32 | sing | 1.71Å | 1.73Å | Aromatic |
| N33 | C32 | doub | 1.29Å | 1.37Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | 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) |
| C02 | N03 | C04 | 117.1° | 117.4° |
| N03 | C02 | S01 | 106.8° | 110.4° |
| N03 | C02 | H11 | 126.6° | 124.9° |
| N03 | C04 | C05 | 112.4° | 114.2° |
| N03 | C04 | H12 | 123.8° | 122.9° |
| C02 | S01 | C05 | 94.2° | 90.3° |
| S01 | C02 | H11 | 126.6° | 124.8° |
| C04 | C05 | S01 | 109.5° | 107.7° |
| C04 | C05 | C06 | 133.1° | 126.2° |
| C05 | C04 | H12 | 123.8° | 122.9° |
| S01 | C05 | C06 | 117.4° | 126.1° |
| C05 | C06 | N08 | 117.8° | 119.9° |
| C05 | C06 | N07 | 120.1° | 120.1° |
| N08 | C06 | N07 | 122.0° | 120.0° |
| C06 | N08 | H20 | 112.0° | 120.0° |
| C06 | N07 | C11 | 124.7° | 120.1° |
| C06 | N07 | H19 | 117.6° | 119.9° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | H3 | 119.7° | 120.0° |
| C13 | C12 | H5 | 119.6° | 120.0° |
| C12 | C11 | N07 | 120.8° | 120.1° |
| C12 | C11 | C16 | 118.1° | 119.8° |
| C11 | C12 | H5 | 119.7° | 120.0° |
| N07 | C11 | C16 | 121.0° | 120.1° |
| C11 | N07 | H19 | 117.7° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C14 | C13 | H3 | 119.7° | 119.9° |
| C13 | C14 | H4 | 119.9° | 119.9° |
| C11 | C16 | C15 | 121.0° | 119.9° |
| C11 | C16 | H6 | 119.5° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.1° |
| C14 | C15 | C17 | 117.8° | 120.0° |
| C15 | C14 | H4 | 120.0° | 119.9° |
| C16 | C15 | C17 | 122.9° | 120.0° |
| C15 | C16 | H6 | 119.5° | 120.1° |
| C15 | C17 | N18 | 108.2° | 109.5° |
| C15 | C17 | H1 | 109.8° | 109.5° |
| C15 | C17 | H2 | 109.8° | 109.5° |
| C17 | N18 | C19 | 113.0° | 111.0° |
| N18 | C17 | H1 | 109.8° | 109.5° |
| N18 | C17 | H2 | 109.8° | 109.5° |
| C17 | N18 | H21 | 108.6° | 111.0° |
| N18 | C19 | C20 | 111.7° | 109.5° |
| N18 | C19 | H7 | 108.9° | 109.5° |
| N18 | C19 | H8 | 108.9° | 109.5° |
| C19 | N18 | H21 | 108.6° | 111.0° |
| C19 | C20 | C21 | 109.7° | 109.5° |
| C20 | C19 | H7 | 108.9° | 109.4° |
| C20 | C19 | H8 | 108.9° | 109.5° |
| C19 | C20 | H9 | 109.4° | 109.5° |
| C19 | C20 | H10 | 109.4° | 109.4° |
| C20 | C21 | C26 | 122.3° | 119.9° |
| C20 | C21 | C22 | 118.4° | 119.9° |
| C21 | C20 | H9 | 109.4° | 109.5° |
| C21 | C20 | H10 | 109.4° | 109.5° |
| C26 | C21 | C22 | 119.3° | 120.2° |
| C21 | C26 | C25 | 120.4° | 120.1° |
| C21 | C26 | H16 | 119.8° | 119.9° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C21 | C22 | H13 | 120.1° | 120.0° |
| C26 | C25 | C24 | 120.2° | 119.9° |
| C26 | C25 | H15 | 119.9° | 120.1° |
| C25 | C26 | H16 | 119.8° | 120.0° |
| C22 | C23 | C24 | 121.8° | 119.9° |
| C23 | C22 | H13 | 120.1° | 120.0° |
| C22 | C23 | H14 | 119.1° | 120.0° |
| C25 | C24 | C23 | 118.4° | 119.9° |
| C25 | C24 | N27 | 120.7° | 120.1° |
| C24 | C25 | H15 | 119.9° | 120.0° |
| N29 | C28 | N27 | 119.0° | 120.0° |
| N29 | C28 | C35 | 117.6° | 120.1° |
| C28 | N29 | H24 | 112.0° | 120.0° |
| C23 | C24 | N27 | 120.9° | 120.1° |
| C24 | C23 | H14 | 119.1° | 120.1° |
| C24 | N27 | C28 | 124.7° | 120.0° |
| C24 | N27 | H23 | 117.6° | 120.1° |
| N27 | C28 | C35 | 123.4° | 120.0° |
| C28 | N27 | H23 | 117.6° | 120.0° |
| C28 | C35 | C34 | 133.0° | 126.1° |
| C28 | C35 | S31 | 119.9° | 126.2° |
| C34 | C35 | S31 | 107.0° | 107.8° |
| C35 | C34 | N33 | 114.1° | 114.2° |
| C35 | C34 | H18 | 123.0° | 122.9° |
| C35 | S31 | C32 | 95.3° | 90.3° |
| C34 | N33 | C32 | 116.7° | 117.4° |
| N33 | C34 | H18 | 123.0° | 122.9° |
| S31 | C32 | N33 | 106.8° | 110.3° |
| S31 | C32 | H17 | 126.6° | 124.8° |
| N33 | C32 | H17 | 126.6° | 124.8° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C02 | S01 | H11 | 180.0° | 179.8° |
| C02 | N03 | C04 | C05 | 0.1° | 0.4° |
| N03 | C02 | S01 | C05 | 0.6° | 0.2° |
| C02 | N03 | C04 | H12 | 179.9° | 179.9° |
| C04 | N03 | C02 | S01 | 0.5° | 0.1° |
| N03 | C04 | C05 | H12 | 180.0° | 179.4° |
| N03 | C04 | C05 | S01 | 0.4° | 0.6° |
| N03 | C04 | C05 | C06 | 178.7° | 179.5° |
| C04 | N03 | C02 | H11 | 179.5° | 179.7° |
| C02 | S01 | C05 | C04 | 0.6° | 0.4° |
| C02 | S01 | C05 | C06 | 179.2° | 179.6° |
| C04 | C05 | S01 | C06 | 178.6° | 179.9° |
| C04 | C05 | C06 | N08 | 148.7° | 0.0° |
| C04 | C05 | C06 | N07 | 29.5° | 180.0° |
| S01 | C05 | C06 | N08 | 33.1° | 180.0° |
| S01 | C05 | C06 | N07 | 148.7° | 0.0° |
| C05 | S01 | C02 | H11 | 179.4° | 180.0° |
| S01 | C05 | C04 | H12 | 179.7° | 180.0° |
| C05 | C06 | N08 | N07 | 178.2° | 180.0° |
| C05 | C06 | N07 | C11 | 35.7° | 174.0° |
| C06 | C05 | C04 | H12 | 1.3° | 0.1° |
| C05 | C06 | N07 | H19 | 144.3° | 6.0° |
| C05 | C06 | N08 | H20 | 178.2° | 173.6° |
| N08 | C06 | N07 | C11 | 146.2° | 6.0° |
| N08 | C06 | N07 | H19 | 33.8° | 174.0° |
| C06 | N07 | C11 | C12 | 30.2° | 39.9° |
| C06 | N07 | C11 | H19 | 180.0° | 180.0° |
| C06 | N07 | C11 | C16 | 151.8° | 140.3° |
| N07 | C06 | N08 | H20 | 0.0° | 6.4° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | N07 | 179.8° | 179.7° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 2.1° | 0.1° |
| C12 | C13 | C14 | C15 | 2.2° | 0.0° |
| C12 | C13 | C14 | H4 | 177.9° | 180.0° |
| C12 | C11 | N07 | C16 | 178.0° | 179.8° |
| C11 | C12 | C13 | C14 | 2.8° | 0.1° |
| C12 | C11 | C16 | C15 | 1.0° | 0.0° |
| C11 | C12 | C13 | H3 | 177.2° | 180.0° |
| C12 | C11 | C16 | H6 | 179.1° | 180.0° |
| C12 | C11 | N07 | H19 | 149.8° | 140.1° |
| N07 | C11 | C16 | C15 | 179.0° | 179.8° |
| N07 | C11 | C12 | H5 | 0.2° | 0.3° |
| N07 | C11 | C16 | H6 | 1.0° | 0.2° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.1° |
| C13 | C14 | C15 | C17 | 180.0° | 180.0° |
| C14 | C13 | C12 | H5 | 177.2° | 180.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.0° |
| C11 | C16 | C15 | H6 | 180.0° | 180.0° |
| C11 | C16 | C15 | C17 | 179.4° | 180.0° |
| C16 | C11 | C12 | H5 | 177.9° | 179.9° |
| C16 | C11 | N07 | H19 | 28.2° | 39.7° |
| C14 | C15 | C16 | C17 | 179.0° | 180.0° |
| C14 | C15 | C17 | N18 | 37.2° | 90.0° |
| C14 | C15 | C17 | H1 | 82.5° | 150.0° |
| C14 | C15 | C17 | H2 | 157.0° | 30.0° |
| C15 | C14 | C13 | H3 | 177.8° | 179.9° |
| C14 | C15 | C16 | H6 | 179.6° | 180.0° |
| C16 | C15 | C17 | N18 | 141.8° | 90.0° |
| C16 | C15 | C17 | H1 | 98.4° | 30.0° |
| C16 | C15 | C17 | H2 | 22.0° | 150.0° |
| C16 | C15 | C14 | H4 | 179.1° | 180.0° |
| C15 | C17 | N18 | H1 | 119.8° | 120.0° |
| C15 | C17 | N18 | H2 | 119.8° | 120.0° |
| C15 | C17 | N18 | C19 | 158.8° | 180.0° |
| C15 | C17 | H1 | H2 | 120.6° | 120.0° |
| C17 | C15 | C14 | H4 | 0.0° | 0.0° |
| C17 | C15 | C16 | H6 | 0.6° | 0.0° |
| C15 | C17 | N18 | H21 | 38.3° | 56.0° |
| C17 | N18 | C19 | H21 | 120.5° | 124.0° |
| C17 | N18 | C19 | C20 | 148.3° | 180.0° |
| N18 | C17 | H1 | H2 | 120.6° | 120.0° |
| C17 | N18 | C19 | H7 | 28.0° | 60.0° |
| C17 | N18 | C19 | H8 | 91.4° | 60.0° |
| N18 | C19 | C20 | H7 | 120.3° | 120.0° |
| N18 | C19 | C20 | H8 | 120.3° | 120.0° |
| N18 | C19 | C20 | C21 | 172.2° | 180.0° |
| C19 | N18 | C17 | H1 | 81.4° | 60.0° |
| C19 | N18 | C17 | H2 | 39.0° | 60.0° |
| N18 | C19 | H7 | H8 | 119.0° | 120.0° |
| N18 | C19 | C20 | H9 | 67.8° | 60.0° |
| N18 | C19 | C20 | H10 | 52.1° | 60.0° |
| C19 | C20 | C21 | H9 | 120.0° | 120.0° |
| C19 | C20 | C21 | H10 | 120.1° | 120.0° |
| C19 | C20 | C21 | C26 | 165.9° | 90.0° |
| C19 | C20 | C21 | C22 | 13.7° | 89.7° |
| C20 | C19 | H7 | H8 | 119.0° | 120.0° |
| C19 | C20 | H9 | H10 | 119.9° | 120.0° |
| C20 | C19 | N18 | H21 | 91.2° | 56.0° |
| C20 | C21 | C26 | C22 | 179.5° | 179.8° |
| C20 | C21 | C26 | C25 | 179.7° | 179.8° |
| C20 | C21 | C22 | C23 | 179.5° | 180.0° |
| C21 | C20 | C19 | H7 | 51.9° | 60.0° |
| C21 | C20 | C19 | H8 | 67.5° | 60.0° |
| C21 | C20 | H9 | H10 | 119.9° | 120.0° |
| C20 | C21 | C22 | H13 | 0.5° | 0.1° |
| C20 | C21 | C26 | H16 | 0.3° | 0.0° |
| C21 | C26 | C25 | H16 | 180.0° | 179.8° |
| C26 | C21 | C22 | C23 | 0.0° | 0.2° |
| C21 | C26 | C25 | C24 | 0.4° | 0.4° |
| C26 | C21 | C20 | H9 | 74.1° | 30.0° |
| C26 | C21 | C20 | H10 | 45.8° | 150.0° |
| C26 | C21 | C22 | H13 | 180.0° | 179.8° |
| C21 | C26 | C25 | H15 | 179.6° | 179.7° |
| C22 | C21 | C26 | C25 | 0.2° | 0.5° |
| C21 | C22 | C23 | H13 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C20 | H9 | 106.4° | 150.3° |
| C22 | C21 | C20 | H10 | 133.7° | 30.2° |
| C21 | C22 | C23 | H14 | 179.9° | 179.9° |
| C22 | C21 | C26 | H16 | 179.8° | 179.7° |
| C26 | C25 | C24 | H15 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.3° | 0.2° |
| C26 | C25 | C24 | N27 | 179.1° | 179.8° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C22 | C23 | C24 | N27 | 178.8° | 179.9° |
| C25 | C24 | C23 | N27 | 178.8° | 180.0° |
| C25 | C24 | N27 | C28 | 156.6° | 146.2° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | H16 | 179.6° | 179.8° |
| C25 | C24 | N27 | H23 | 23.4° | 33.8° |
| N29 | C28 | N27 | C24 | 95.9° | 5.8° |
| N29 | C28 | N27 | C35 | 178.0° | 180.0° |
| N29 | C28 | C35 | C34 | 26.4° | 0.0° |
| N29 | C28 | C35 | S31 | 152.6° | 179.9° |
| N29 | C28 | N27 | H23 | 84.1° | 174.2° |
| C23 | C24 | N27 | C28 | 24.6° | 33.8° |
| C24 | C23 | C22 | H13 | 179.9° | 179.9° |
| C23 | C24 | C25 | H15 | 179.7° | 180.0° |
| C23 | C24 | N27 | H23 | 155.4° | 146.2° |
| C24 | N27 | C28 | H23 | 180.0° | 180.0° |
| C24 | N27 | C28 | C35 | 86.2° | 174.2° |
| N27 | C24 | C23 | H14 | 1.2° | 0.0° |
| N27 | C24 | C25 | H15 | 0.9° | 0.0° |
| N27 | C28 | C35 | C34 | 151.6° | 180.0° |
| N27 | C28 | C35 | S31 | 29.4° | 0.2° |
| N27 | C28 | N29 | H24 | 178.1° | 179.9° |
| C28 | C35 | C34 | S31 | 179.1° | 179.9° |
| C28 | C35 | C34 | N33 | 179.3° | 180.0° |
| C28 | C35 | S31 | C32 | 179.3° | 179.9° |
| C28 | C35 | C34 | H18 | 0.7° | 0.1° |
| C35 | C28 | N27 | H23 | 93.8° | 5.8° |
| C35 | C28 | N29 | H24 | 0.0° | 0.1° |
| C35 | C34 | N33 | H18 | 180.0° | 179.9° |
| C34 | C35 | S31 | C32 | 0.0° | 0.2° |
| C35 | C34 | N33 | C32 | 0.3° | 0.1° |
| S31 | C35 | C34 | N33 | 0.2° | 0.1° |
| C35 | S31 | C32 | N33 | 0.1° | 0.3° |
| C35 | S31 | C32 | H17 | 179.9° | 180.0° |
| S31 | C35 | C34 | H18 | 179.8° | 179.8° |
| C34 | N33 | C32 | S31 | 0.3° | 0.3° |
| C34 | N33 | C32 | H17 | 179.7° | 180.0° |
| S31 | C32 | N33 | H17 | 180.0° | 179.7° |
| C32 | N33 | C34 | H18 | 179.7° | 180.0° |
| H1 | C17 | N18 | H21 | 158.0° | 176.0° |
| H2 | C17 | N18 | H21 | 81.5° | 64.0° |
| H3 | C13 | C14 | H4 | 2.2° | 0.0° |
| H3 | C13 | C12 | H5 | 2.8° | 0.0° |
| H7 | C19 | C20 | H9 | 171.9° | 60.0° |
| H7 | C19 | C20 | H10 | 68.2° | NaN° |
| H7 | C19 | N18 | H21 | 148.5° | 64.0° |
| H8 | C19 | C20 | H9 | 52.6° | 179.9° |
| H8 | C19 | C20 | H10 | 172.5° | 60.0° |
| H8 | C19 | N18 | H21 | 29.1° | 176.0° |
| H13 | C22 | C23 | H14 | 0.1° | 0.0° |
| H15 | C25 | C26 | H16 | 0.4° | 0.1° |
