A1BTY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.36Å | 1.38Å | Aromatic |
| C05 | O01 | sing | 1.34Å | 1.39Å | Aromatic |
| N07 | C06 | doub | 1.31Å | 1.27Å | |
| C02 | O01 | sing | 1.35Å | 1.36Å | Aromatic |
| C02 | C06 | sing | 1.47Å | 1.50Å | |
| C06 | N08 | sing | 1.38Å | 1.34Å | |
| N08 | C11 | sing | 1.40Å | 1.36Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| N37 | C36 | doub | 1.31Å | 1.26Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | sing | 1.41Å | 1.38Å | Aromatic |
| C34 | C35 | doub | 1.36Å | 1.38Å | Aromatic |
| C36 | C35 | sing | 1.47Å | 1.50Å | |
| C36 | N38 | sing | 1.38Å | 1.34Å | |
| C33 | C32 | doub | 1.35Å | 1.39Å | Aromatic |
| C35 | O31 | sing | 1.35Å | 1.37Å | Aromatic |
| C24 | N38 | sing | 1.40Å | 1.36Å | |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | O31 | sing | 1.34Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C34 | H20 | sing | 1.08Å | 1.08Å | |
| N07 | H21 | sing | 0.97Å | 1.00Å | |
| N08 | H22 | sing | 0.97Å | 1.00Å | |
| N18 | H23 | sing | 1.01Å | 1.00Å | |
| N37 | H25 | sing | 0.97Å | 1.00Å | |
| N38 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 108.0° | 107.0° |
| C04 | C03 | C02 | 106.3° | 106.8° |
| C04 | C03 | H7 | 126.9° | 126.6° |
| C03 | C04 | H8 | 126.0° | 126.5° |
| C04 | C05 | O01 | 109.0° | 108.8° |
| C05 | C04 | H8 | 126.0° | 126.5° |
| C04 | C05 | H9 | 125.5° | 125.6° |
| C03 | C02 | O01 | 111.0° | 108.1° |
| C03 | C02 | C06 | 132.7° | 126.0° |
| C02 | C03 | H7 | 126.9° | 126.7° |
| C05 | O01 | C02 | 105.7° | 109.4° |
| O01 | C05 | H9 | 125.5° | 125.6° |
| N07 | C06 | C02 | 120.3° | 120.0° |
| N07 | C06 | N08 | 119.4° | 120.0° |
| C06 | N07 | H21 | 112.0° | 120.0° |
| O01 | C02 | C06 | 116.3° | 126.0° |
| C02 | C06 | N08 | 120.3° | 120.0° |
| C06 | N08 | C11 | 122.5° | 120.0° |
| C06 | N08 | H22 | 118.7° | 120.0° |
| N08 | C11 | C16 | 121.5° | 120.1° |
| N08 | C11 | C12 | 119.1° | 120.1° |
| C11 | N08 | H22 | 118.7° | 120.0° |
| C16 | C11 | C12 | 119.4° | 119.8° |
| C11 | C16 | C15 | 118.6° | 119.9° |
| C11 | C16 | H4 | 120.7° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C11 | C12 | H1 | 119.4° | 120.0° |
| C16 | C15 | C17 | 123.8° | 119.9° |
| C16 | C15 | C14 | 120.8° | 120.1° |
| C15 | C16 | H4 | 120.7° | 120.1° |
| C12 | C13 | C14 | 119.5° | 120.1° |
| C13 | C12 | H1 | 119.3° | 120.0° |
| C12 | C13 | H2 | 120.2° | 120.0° |
| C17 | C15 | C14 | 115.4° | 120.0° |
| C15 | C17 | N18 | 107.7° | 109.5° |
| C15 | C17 | H5 | 109.9° | 109.5° |
| C15 | C17 | H6 | 109.9° | 109.5° |
| C15 | C14 | C13 | 120.4° | 120.1° |
| C15 | C14 | H3 | 119.8° | 119.9° |
| C17 | N18 | C19 | 111.0° | 111.0° |
| N18 | C17 | H5 | 109.9° | 109.5° |
| N18 | C17 | H6 | 109.9° | 109.4° |
| C17 | N18 | H23 | 109.1° | 111.0° |
| C14 | C13 | H2 | 120.3° | 119.9° |
| C13 | C14 | H3 | 119.8° | 120.0° |
| N18 | C19 | C20 | 111.9° | 109.5° |
| N18 | C19 | H10 | 108.9° | 109.4° |
| N18 | C19 | H11 | 108.9° | 109.5° |
| C19 | N18 | H23 | 109.1° | 111.0° |
| C19 | C20 | C21 | 111.6° | 109.5° |
| C20 | C19 | H10 | 108.9° | 109.4° |
| C20 | C19 | H11 | 108.9° | 109.5° |
| C19 | C20 | H12 | 109.0° | 109.5° |
| C19 | C20 | H13 | 108.9° | 109.5° |
| C25 | C26 | C21 | 120.7° | 120.1° |
| C26 | C25 | C24 | 120.3° | 119.9° |
| C26 | C25 | H16 | 119.8° | 120.0° |
| C25 | C26 | H17 | 119.7° | 119.9° |
| C26 | C21 | C20 | 119.1° | 119.9° |
| C26 | C21 | C22 | 119.7° | 120.1° |
| C21 | C26 | H17 | 119.6° | 120.0° |
| C25 | C24 | N38 | 122.1° | 120.0° |
| C25 | C24 | C23 | 119.0° | 119.9° |
| C24 | C25 | H16 | 119.9° | 120.1° |
| C20 | C21 | C22 | 121.2° | 119.9° |
| C21 | C20 | H12 | 108.9° | 109.5° |
| C21 | C20 | H13 | 108.9° | 109.5° |
| N37 | C36 | C35 | 118.4° | 120.0° |
| N37 | C36 | N38 | 122.7° | 120.0° |
| C36 | N37 | H25 | 112.0° | 120.0° |
| C21 | C22 | C23 | 119.4° | 120.1° |
| C21 | C22 | H14 | 120.3° | 120.0° |
| C33 | C34 | C35 | 105.7° | 106.7° |
| C34 | C33 | C32 | 108.7° | 107.1° |
| C34 | C33 | H19 | 125.6° | 126.4° |
| C33 | C34 | H20 | 127.2° | 126.6° |
| C34 | C35 | C36 | 133.5° | 126.0° |
| C34 | C35 | O31 | 110.9° | 108.1° |
| C35 | C34 | H20 | 127.2° | 126.6° |
| C35 | C36 | N38 | 118.9° | 120.1° |
| C36 | C35 | O31 | 115.6° | 125.9° |
| C36 | N38 | C24 | 129.0° | 120.0° |
| C36 | N38 | H26 | 115.5° | 120.0° |
| C33 | C32 | O31 | 108.5° | 108.8° |
| C33 | C32 | H18 | 125.7° | 125.6° |
| C32 | C33 | H19 | 125.7° | 126.5° |
| C35 | O31 | C32 | 106.2° | 109.4° |
| N38 | C24 | C23 | 118.9° | 120.1° |
| C24 | N38 | H26 | 115.5° | 120.0° |
| C24 | C23 | C22 | 120.9° | 119.9° |
| C24 | C23 | H15 | 119.6° | 120.0° |
| O31 | C32 | H18 | 125.8° | 125.6° |
| C23 | C22 | H14 | 120.3° | 119.9° |
| C22 | C23 | H15 | 119.6° | 120.0° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H8 | 180.0° | 179.9° |
| C04 | C03 | C02 | H7 | 180.0° | 179.9° |
| C03 | C04 | C05 | O01 | 0.2° | 0.0° |
| C04 | C03 | C02 | O01 | 0.9° | 0.0° |
| C04 | C03 | C02 | C06 | 178.6° | 179.7° |
| C03 | C04 | C05 | H9 | 179.8° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | O01 | H9 | 180.0° | 180.0° |
| C04 | C05 | O01 | C02 | 0.7° | 0.0° |
| C05 | C04 | C03 | H7 | 179.6° | 179.9° |
| C03 | C02 | O01 | C05 | 1.0° | 0.0° |
| C03 | C02 | C06 | N07 | 152.7° | 0.3° |
| C03 | C02 | O01 | C06 | 178.1° | 179.7° |
| C03 | C02 | C06 | N08 | 28.7° | 179.6° |
| C02 | C03 | C04 | H8 | 179.6° | 179.9° |
| C05 | O01 | C02 | C06 | 179.1° | 179.7° |
| O01 | C05 | C04 | H8 | 179.8° | 180.0° |
| N07 | C06 | C02 | O01 | 29.7° | 180.0° |
| N07 | C06 | C02 | N08 | 178.7° | 179.9° |
| N07 | C06 | N08 | C11 | 152.1° | 5.9° |
| N07 | C06 | N08 | H22 | 27.9° | 174.0° |
| O01 | C02 | C06 | N08 | 148.9° | 0.0° |
| O01 | C02 | C03 | H7 | 179.1° | 179.9° |
| C02 | O01 | C05 | H9 | 179.3° | 180.0° |
| C02 | C06 | N08 | C11 | 26.5° | 174.0° |
| C06 | C02 | C03 | H7 | 1.4° | 0.4° |
| C02 | C06 | N07 | H21 | 178.7° | 173.8° |
| C02 | C06 | N08 | H22 | 153.5° | 6.1° |
| C06 | N08 | C11 | H22 | 180.0° | 179.9° |
| C06 | N08 | C11 | C16 | 143.4° | 140.5° |
| C06 | N08 | C11 | C12 | 38.4° | 39.8° |
| N08 | C06 | N07 | H21 | 0.0° | 6.3° |
| N08 | C11 | C16 | C12 | 178.2° | 179.7° |
| N08 | C11 | C16 | C15 | 179.1° | 179.7° |
| N08 | C11 | C12 | C13 | 180.0° | 179.7° |
| N08 | C11 | C12 | H1 | 0.0° | 0.3° |
| N08 | C11 | C16 | H4 | 0.9° | 0.3° |
| C11 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 1.8° | 0.0° |
| C11 | C16 | C15 | C17 | 179.6° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C11 | C12 | H1 | 178.2° | 180.0° |
| C16 | C11 | N08 | H22 | 36.6° | 39.4° |
| C12 | C11 | C16 | C15 | 0.8° | 0.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.0° |
| C11 | C12 | C13 | H2 | 178.0° | 180.0° |
| C12 | C11 | C16 | H4 | 179.2° | 180.0° |
| C12 | C11 | N08 | H22 | 141.6° | 140.3° |
| C16 | C15 | C17 | C14 | 179.3° | 180.0° |
| C16 | C15 | C17 | N18 | 147.8° | 90.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H3 | 179.4° | 180.0° |
| C16 | C15 | C17 | H5 | 92.5° | 30.0° |
| C16 | C15 | C17 | H6 | 28.0° | 150.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | H3 | 178.6° | 180.0° |
| C15 | C17 | N18 | H5 | 119.7° | 120.0° |
| C15 | C17 | N18 | H6 | 119.8° | 120.0° |
| C17 | C15 | C14 | C13 | 179.9° | 180.0° |
| C15 | C17 | N18 | C19 | 107.2° | 180.0° |
| C17 | C15 | C14 | H3 | 0.1° | 0.0° |
| C17 | C15 | C16 | H4 | 0.4° | 0.0° |
| C15 | C17 | H5 | H6 | 120.8° | 120.0° |
| C15 | C17 | N18 | H23 | 13.0° | 56.0° |
| C14 | C15 | C17 | N18 | 31.6° | 90.0° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | H2 | 178.6° | 180.0° |
| C14 | C15 | C16 | H4 | 179.7° | 180.0° |
| C14 | C15 | C17 | H5 | 88.2° | 150.0° |
| C14 | C15 | C17 | H6 | 151.3° | 30.0° |
| C17 | N18 | C19 | H23 | 120.2° | 124.0° |
| C17 | N18 | C19 | C20 | 171.2° | 180.0° |
| N18 | C17 | H5 | H6 | 120.8° | 119.9° |
| C17 | N18 | C19 | H10 | 68.4° | 60.1° |
| C17 | N18 | C19 | H11 | 50.9° | 60.0° |
| C14 | C13 | C12 | H1 | 177.9° | 180.0° |
| N18 | C19 | C20 | H10 | 120.4° | 119.9° |
| N18 | C19 | C20 | H11 | 120.4° | 120.0° |
| N18 | C19 | C20 | C21 | 104.5° | 180.0° |
| C19 | N18 | C17 | H5 | 133.1° | 59.9° |
| C19 | N18 | C17 | H6 | 12.6° | 60.0° |
| N18 | C19 | H10 | H11 | 118.9° | 120.0° |
| N18 | C19 | C20 | H12 | 135.2° | 60.0° |
| N18 | C19 | C20 | H13 | 15.9° | 60.0° |
| C19 | C20 | C21 | C26 | 19.6° | 90.2° |
| C19 | C20 | C21 | H12 | 120.3° | 120.0° |
| C19 | C20 | C21 | H13 | 120.3° | 120.0° |
| C19 | C20 | C21 | C22 | 160.8° | 90.0° |
| C20 | C19 | H10 | H11 | 118.9° | 120.0° |
| C19 | C20 | H12 | H13 | 119.0° | 120.0° |
| C20 | C19 | N18 | H23 | 51.0° | 56.0° |
| C25 | C26 | C21 | H17 | 180.0° | 179.6° |
| C26 | C25 | C24 | H16 | 180.0° | 179.8° |
| C25 | C26 | C21 | C20 | 179.9° | 179.8° |
| C25 | C26 | C21 | C22 | 0.5° | 0.5° |
| C26 | C25 | C24 | N38 | 179.6° | 179.8° |
| C26 | C25 | C24 | C23 | 1.1° | 0.2° |
| C21 | C26 | C25 | C24 | 0.8° | 0.4° |
| C26 | C21 | C20 | C22 | 179.6° | 179.8° |
| C26 | C21 | C22 | C23 | 0.5° | 0.3° |
| C26 | C21 | C20 | H12 | 100.8° | 149.7° |
| C26 | C21 | C20 | H13 | 139.9° | 29.8° |
| C26 | C21 | C22 | H14 | 179.5° | 179.8° |
| C21 | C26 | C25 | H16 | 179.1° | 179.7° |
| C25 | C24 | N38 | C36 | 12.2° | 140.4° |
| C25 | C24 | N38 | C23 | 178.5° | 180.0° |
| C25 | C24 | C23 | C22 | 1.1° | 0.0° |
| C25 | C24 | C23 | H15 | 178.9° | 180.0° |
| C24 | C25 | C26 | H17 | 179.2° | 180.0° |
| C25 | C24 | N38 | H26 | 167.8° | 39.6° |
| C20 | C21 | C22 | C23 | 179.9° | 179.9° |
| C21 | C20 | C19 | H10 | 15.9° | 60.0° |
| C21 | C20 | C19 | H11 | 135.2° | 60.0° |
| C21 | C20 | H12 | H13 | 119.0° | 120.0° |
| C20 | C21 | C22 | H14 | 0.1° | 0.0° |
| C20 | C21 | C26 | H17 | 0.1° | 0.2° |
| N37 | C36 | C35 | C34 | 2.0° | 0.0° |
| N37 | C36 | C35 | N38 | 178.6° | 180.0° |
| N37 | C36 | C35 | O31 | 178.7° | 179.9° |
| N37 | C36 | N38 | C24 | 30.8° | 6.0° |
| N37 | C36 | N38 | H26 | 149.2° | 174.0° |
| C21 | C22 | C23 | C24 | 0.8° | 0.1° |
| C21 | C22 | C23 | H14 | 180.0° | 179.9° |
| C22 | C21 | C20 | H12 | 78.8° | 30.0° |
| C22 | C21 | C20 | H13 | 40.5° | 150.0° |
| C21 | C22 | C23 | H15 | 179.2° | 180.0° |
| C22 | C21 | C26 | H17 | 179.5° | 179.9° |
| C33 | C34 | C35 | H20 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 179.6° | 180.0° |
| C34 | C33 | C32 | H19 | 180.0° | 180.0° |
| C33 | C34 | C35 | O31 | 0.3° | 0.0° |
| C34 | C33 | C32 | O31 | 0.1° | 0.0° |
| C34 | C33 | C32 | H18 | 179.9° | 179.7° |
| C34 | C35 | C36 | O31 | 179.3° | 180.0° |
| C34 | C35 | C36 | N38 | 176.5° | 180.0° |
| C35 | C34 | C33 | C32 | 0.3° | 0.0° |
| C34 | C35 | O31 | C32 | 0.2° | 0.0° |
| C35 | C34 | C33 | H19 | 179.8° | 180.0° |
| C35 | C36 | N38 | C24 | 150.7° | 173.9° |
| C36 | C35 | O31 | C32 | 179.7° | 180.0° |
| C36 | C35 | C34 | H20 | 0.3° | 0.1° |
| C35 | C36 | N37 | H25 | 178.5° | 173.7° |
| C35 | C36 | N38 | H26 | 29.3° | 6.1° |
| N38 | C36 | C35 | O31 | 2.8° | 0.0° |
| C36 | N38 | C24 | H26 | 180.0° | 180.0° |
| C36 | N38 | C24 | C23 | 169.2° | 39.6° |
| N38 | C36 | N37 | H25 | 0.0° | 6.4° |
| C33 | C32 | O31 | C35 | 0.1° | 0.0° |
| C33 | C32 | O31 | H18 | 180.0° | 179.8° |
| C32 | C33 | C34 | H20 | 179.7° | 180.0° |
| C35 | O31 | C32 | H18 | 179.9° | 179.7° |
| O31 | C35 | C34 | H20 | 179.7° | 179.9° |
| N38 | C24 | C23 | C22 | 179.7° | 180.0° |
| N38 | C24 | C23 | H15 | 0.3° | 0.1° |
| N38 | C24 | C25 | H16 | 0.3° | 0.0° |
| C24 | C23 | C22 | H15 | 180.0° | 179.9° |
| C24 | C23 | C22 | H14 | 179.2° | 180.0° |
| C23 | C24 | C25 | H16 | 178.9° | 179.9° |
| C23 | C24 | N38 | H26 | 10.8° | 140.4° |
| O31 | C32 | C33 | H19 | 179.9° | 180.0° |
| H1 | C12 | C13 | H2 | 2.1° | 0.1° |
| H2 | C13 | C14 | H3 | 1.4° | 0.0° |
| H5 | C17 | N18 | H23 | 106.7° | 176.0° |
| H6 | C17 | N18 | H23 | 132.8° | 64.0° |
| H7 | C03 | C04 | H8 | 0.4° | 0.0° |
| H8 | C04 | C05 | H9 | 0.2° | 0.1° |
| H10 | C19 | C20 | H12 | 104.4° | 60.0° |
| H10 | C19 | C20 | H13 | 136.2° | 179.9° |
| H10 | C19 | N18 | H23 | 171.3° | 63.9° |
| H11 | C19 | C20 | H12 | 14.9° | 180.0° |
| H11 | C19 | C20 | H13 | 104.5° | 60.0° |
| H11 | C19 | N18 | H23 | 69.4° | 176.0° |
| H14 | C22 | C23 | H15 | 0.8° | 0.1° |
| H16 | C25 | C26 | H17 | 0.9° | 0.1° |
| H18 | C32 | C33 | H19 | 0.1° | 0.3° |
| H19 | C33 | C34 | H20 | 0.2° | 0.0° |
