A1BT1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C32 | sing | 1.34Å | 1.38Å | Aromatic |
| O31 | C35 | sing | 1.34Å | 1.38Å | Aromatic |
| C32 | C33 | doub | 1.36Å | 1.39Å | Aromatic |
| C35 | C34 | doub | 1.34Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.47Å | 1.39Å | Aromatic |
| C33 | C28 | sing | 1.48Å | 1.49Å | |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| N27 | C28 | sing | 1.38Å | 1.33Å | |
| N27 | C24 | sing | 1.40Å | 1.35Å | |
| C28 | N29 | doub | 1.30Å | 1.26Å | |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N18 | sing | 1.47Å | 1.47Å | |
| N18 | C17 | sing | 1.47Å | 1.49Å | |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N07 | C11 | sing | 1.40Å | 1.37Å | |
| N07 | C06 | sing | 1.38Å | 1.35Å | |
| N08 | C06 | doub | 1.30Å | 1.26Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C04 | sing | 1.48Å | 1.50Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.47Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.34Å | 1.39Å | Aromatic |
| C05 | O01 | sing | 1.34Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.34Å | 1.38Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C34 | H19 | sing | 1.08Å | 1.08Å | |
| C35 | 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 | |
| N27 | H25 | sing | 0.97Å | 1.00Å | |
| N29 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | O31 | C35 | 108.2° | 110.8° |
| O31 | C32 | C33 | 107.9° | 108.4° |
| O31 | C32 | H18 | 126.1° | 125.8° |
| O31 | C35 | C34 | 108.1° | 109.1° |
| O31 | C35 | H20 | 126.0° | 125.5° |
| C32 | C33 | C34 | 107.8° | 105.7° |
| C32 | C33 | C28 | 126.2° | 127.1° |
| C33 | C32 | H18 | 126.0° | 125.8° |
| C35 | C34 | C33 | 108.0° | 106.0° |
| C35 | C34 | H19 | 126.0° | 127.0° |
| C34 | C35 | H20 | 125.9° | 125.4° |
| C34 | C33 | C28 | 126.0° | 127.2° |
| C33 | C34 | H19 | 126.0° | 127.0° |
| C33 | C28 | N27 | 118.7° | 120.0° |
| C33 | C28 | N29 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | N27 | 119.7° | 120.1° |
| C25 | C24 | C23 | 119.8° | 119.9° |
| C24 | C25 | H16 | 120.0° | 120.0° |
| C25 | C26 | C21 | 120.3° | 120.0° |
| C26 | C25 | H16 | 120.0° | 120.0° |
| C25 | C26 | H17 | 119.8° | 120.0° |
| C28 | N27 | C24 | 123.0° | 120.0° |
| N27 | C28 | N29 | 121.2° | 120.0° |
| C28 | N27 | H25 | 118.5° | 120.0° |
| N27 | C24 | C23 | 120.5° | 120.0° |
| C24 | N27 | H25 | 118.5° | 120.0° |
| C28 | N29 | H26 | 112.0° | 120.0° |
| C24 | C23 | C22 | 120.3° | 119.9° |
| C24 | C23 | H15 | 119.8° | 120.1° |
| C26 | C21 | C22 | 119.8° | 120.2° |
| C26 | C21 | C20 | 120.0° | 119.9° |
| C21 | C26 | H17 | 119.9° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C23 | C22 | H14 | 120.1° | 120.0° |
| C22 | C23 | H15 | 119.8° | 120.0° |
| C22 | C21 | C20 | 120.2° | 119.9° |
| C21 | C22 | H14 | 120.1° | 120.0° |
| C21 | C20 | C19 | 109.3° | 109.5° |
| C21 | C20 | H12 | 109.5° | 109.5° |
| C21 | C20 | H13 | 109.5° | 109.5° |
| C20 | C19 | N18 | 110.3° | 109.5° |
| C20 | C19 | H10 | 109.3° | 109.5° |
| C20 | C19 | H11 | 109.3° | 109.4° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C19 | C20 | H13 | 109.5° | 109.4° |
| C19 | N18 | C17 | 110.9° | 111.0° |
| N18 | C19 | H10 | 109.3° | 109.5° |
| N18 | C19 | H11 | 109.2° | 109.5° |
| C19 | N18 | H23 | 109.1° | 111.0° |
| N18 | C17 | C15 | 107.2° | 109.5° |
| N18 | C17 | H8 | 110.0° | 109.5° |
| N18 | C17 | H9 | 110.1° | 109.4° |
| C17 | N18 | H23 | 109.1° | 110.9° |
| C17 | C15 | C16 | 122.5° | 119.9° |
| C17 | C15 | C14 | 116.7° | 120.0° |
| C15 | C17 | H8 | 110.1° | 109.5° |
| C15 | C17 | H9 | 110.0° | 109.5° |
| C15 | C16 | C11 | 119.7° | 119.9° |
| C16 | C15 | C14 | 120.9° | 120.1° |
| C15 | C16 | H7 | 120.2° | 120.0° |
| C16 | C11 | N07 | 121.1° | 120.1° |
| C16 | C11 | C12 | 118.3° | 119.8° |
| C11 | C16 | H7 | 120.2° | 120.1° |
| C11 | N07 | C06 | 125.4° | 120.0° |
| N07 | C11 | C12 | 120.6° | 120.1° |
| C11 | N07 | H21 | 117.3° | 120.0° |
| N07 | C06 | N08 | 118.6° | 120.0° |
| N07 | C06 | C04 | 123.1° | 120.1° |
| C06 | N07 | H21 | 117.3° | 120.0° |
| N08 | C06 | C04 | 118.3° | 120.0° |
| C06 | N08 | H22 | 112.0° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.1° |
| C15 | C14 | H6 | 120.1° | 119.9° |
| C11 | C12 | C13 | 121.6° | 119.9° |
| C11 | C12 | H4 | 119.2° | 120.0° |
| C06 | C04 | C03 | 127.0° | 127.2° |
| C06 | C04 | C05 | 125.5° | 127.1° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C14 | C13 | H5 | 120.1° | 119.9° |
| C13 | C14 | H6 | 120.1° | 120.0° |
| C13 | C12 | H4 | 119.2° | 120.1° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| C03 | C04 | C05 | 107.4° | 105.7° |
| C04 | C03 | C02 | 108.0° | 106.0° |
| C04 | C03 | H2 | 126.0° | 127.0° |
| C04 | C05 | O01 | 108.3° | 108.4° |
| C04 | C05 | H3 | 125.8° | 125.9° |
| C03 | C02 | O01 | 108.3° | 109.0° |
| C03 | C02 | H1 | 125.9° | 125.5° |
| C02 | C03 | H2 | 126.0° | 127.0° |
| C05 | O01 | C02 | 107.9° | 110.8° |
| O01 | C05 | H3 | 125.8° | 125.7° |
| O01 | C02 | H1 | 125.9° | 125.5° |
| H8 | C17 | H9 | 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) |
| O31 | C32 | C33 | H18 | 180.0° | 179.7° |
| C32 | O31 | C35 | C34 | 0.0° | 0.4° |
| O31 | C32 | C33 | C34 | 0.2° | 0.2° |
| O31 | C32 | C33 | C28 | 179.6° | 179.8° |
| C32 | O31 | C35 | H20 | 180.0° | 179.8° |
| C35 | O31 | C32 | C33 | 0.1° | 0.4° |
| O31 | C35 | C34 | H20 | 180.0° | 179.8° |
| O31 | C35 | C34 | C33 | 0.1° | 0.3° |
| C35 | O31 | C32 | H18 | 179.9° | 179.9° |
| O31 | C35 | C34 | H19 | 179.9° | 179.8° |
| C32 | C33 | C34 | C35 | 0.2° | 0.0° |
| C32 | C33 | C34 | C28 | 179.4° | 180.0° |
| C32 | C33 | C28 | N27 | 113.7° | 0.0° |
| C32 | C33 | C28 | N29 | 65.7° | 180.0° |
| C32 | C33 | C34 | H19 | 179.8° | 179.9° |
| C35 | C34 | C33 | H19 | 180.0° | 179.9° |
| C35 | C34 | C33 | C28 | 179.6° | 180.0° |
| C34 | C33 | C28 | N27 | 65.6° | 180.0° |
| C34 | C33 | C28 | N29 | 115.0° | 0.0° |
| C34 | C33 | C32 | H18 | 179.8° | 179.9° |
| C33 | C34 | C35 | H20 | 179.8° | 180.0° |
| C33 | C28 | N27 | N29 | 179.5° | 180.0° |
| C33 | C28 | N27 | C24 | 172.5° | 174.1° |
| C28 | C33 | C32 | H18 | 0.4° | 0.1° |
| C28 | C33 | C34 | H19 | 0.4° | 0.1° |
| C33 | C28 | N27 | H25 | 7.5° | 5.9° |
| C33 | C28 | N29 | H26 | 179.4° | 175.5° |
| C24 | C25 | C26 | H16 | 180.0° | 179.7° |
| C25 | C24 | N27 | C28 | 85.5° | 136.2° |
| C25 | C24 | N27 | C23 | 179.7° | 179.9° |
| C24 | C25 | C26 | C21 | 0.0° | 0.5° |
| C25 | C24 | C23 | C22 | 0.1° | 0.1° |
| C25 | C24 | C23 | H15 | 179.9° | 180.0° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| C25 | C24 | N27 | H25 | 94.5° | 43.8° |
| C26 | C25 | C24 | N27 | 179.8° | 179.8° |
| C26 | C25 | C24 | C23 | 0.1° | 0.3° |
| C25 | C26 | C21 | H17 | 180.0° | 179.5° |
| C25 | C26 | C21 | C22 | 0.3° | 0.5° |
| C25 | C26 | C21 | C20 | 179.9° | 179.7° |
| C28 | N27 | C24 | H25 | 180.0° | 180.0° |
| C28 | N27 | C24 | C23 | 94.9° | 43.9° |
| N27 | C28 | N29 | H26 | 0.0° | 4.5° |
| C24 | N27 | C28 | N29 | 8.0° | 5.9° |
| N27 | C24 | C23 | C22 | 179.6° | 180.0° |
| N27 | C24 | C23 | H15 | 0.4° | 0.1° |
| N27 | C24 | C25 | H16 | 0.2° | 0.0° |
| N29 | C28 | N27 | H25 | 171.9° | 174.1° |
| C24 | C23 | C22 | H15 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.4° | 0.1° |
| C24 | C23 | C22 | H14 | 179.6° | 180.0° |
| C23 | C24 | C25 | H16 | 179.9° | 180.0° |
| C23 | C24 | N27 | H25 | 85.2° | 136.1° |
| C26 | C21 | C22 | C23 | 0.4° | 0.3° |
| C26 | C21 | C22 | C20 | 179.6° | 179.7° |
| C26 | C21 | C20 | C19 | 54.3° | 90.3° |
| C26 | C21 | C20 | H12 | 174.2° | 149.7° |
| C26 | C21 | C20 | H13 | 65.7° | 29.7° |
| C26 | C21 | C22 | H14 | 179.5° | 179.7° |
| C21 | C26 | C25 | H16 | 180.0° | 179.7° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 126.1° | 90.0° |
| C22 | C21 | C20 | H12 | 6.2° | 30.0° |
| C22 | C21 | C20 | H13 | 113.9° | 150.0° |
| C21 | C22 | C23 | H15 | 179.6° | 180.0° |
| C22 | C21 | C26 | H17 | 179.7° | 179.9° |
| C21 | C20 | C19 | H12 | 120.0° | 120.1° |
| C21 | C20 | C19 | H13 | 120.0° | 120.0° |
| C21 | C20 | C19 | N18 | 174.1° | 180.0° |
| C21 | C20 | C19 | H10 | 54.0° | 60.0° |
| C21 | C20 | C19 | H11 | 65.8° | 60.0° |
| C21 | C20 | H12 | H13 | 120.1° | 120.0° |
| C20 | C21 | C22 | H14 | 0.1° | 0.0° |
| C20 | C21 | C26 | H17 | 0.1° | 0.2° |
| C20 | C19 | N18 | H10 | 120.1° | 120.0° |
| C20 | C19 | N18 | H11 | 120.1° | 120.0° |
| C20 | C19 | N18 | C17 | 179.9° | 180.0° |
| C20 | C19 | H10 | H11 | 119.6° | 120.0° |
| C19 | C20 | H12 | H13 | 120.1° | 119.9° |
| C20 | C19 | N18 | H23 | 59.9° | 56.1° |
| C19 | N18 | C17 | H23 | 120.2° | 123.9° |
| C19 | N18 | C17 | C15 | 169.9° | 180.0° |
| C19 | N18 | C17 | H8 | 70.4° | 59.9° |
| C19 | N18 | C17 | H9 | 50.3° | 60.0° |
| N18 | C19 | H10 | H11 | 119.6° | 120.1° |
| N18 | C19 | C20 | H12 | 65.9° | 59.9° |
| N18 | C19 | C20 | H13 | 54.2° | 60.0° |
| N18 | C17 | C15 | H8 | 119.7° | 120.1° |
| N18 | C17 | C15 | H9 | 119.7° | 120.0° |
| N18 | C17 | C15 | C16 | 118.6° | 90.1° |
| N18 | C17 | C15 | C14 | 60.0° | 90.0° |
| N18 | C17 | H8 | H9 | 121.1° | 119.9° |
| C17 | N18 | C19 | H10 | 59.8° | 60.0° |
| C17 | N18 | C19 | H11 | 60.0° | 60.0° |
| C17 | C15 | C16 | C14 | 178.6° | 180.0° |
| C17 | C15 | C16 | C11 | 178.7° | 180.0° |
| C17 | C15 | C14 | C13 | 179.5° | 180.0° |
| C17 | C15 | C14 | H6 | 0.5° | 0.0° |
| C17 | C15 | C16 | H7 | 1.3° | 0.1° |
| C15 | C17 | H8 | H9 | 121.0° | 120.0° |
| C15 | C17 | N18 | H23 | 49.7° | 56.1° |
| C15 | C16 | C11 | H7 | 180.0° | 179.9° |
| C15 | C16 | C11 | N07 | 179.9° | 179.7° |
| C15 | C16 | C11 | C12 | 0.7° | 0.1° |
| C16 | C15 | C14 | C13 | 0.9° | 0.0° |
| C16 | C15 | C14 | H6 | 179.1° | 180.0° |
| C16 | C15 | C17 | H8 | 1.0° | 30.0° |
| C16 | C15 | C17 | H9 | 121.7° | 149.9° |
| C16 | C11 | N07 | C12 | 179.2° | 179.8° |
| C16 | C11 | N07 | C06 | 143.7° | 142.9° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C11 | C12 | C13 | 2.0° | 0.1° |
| C16 | C11 | C12 | H4 | 178.0° | 179.9° |
| C16 | C11 | N07 | H21 | 36.3° | 37.1° |
| C11 | N07 | C06 | H21 | 180.0° | 180.0° |
| C11 | N07 | C06 | N08 | 158.7° | 7.2° |
| C11 | N07 | C06 | C04 | 19.6° | 172.7° |
| N07 | C11 | C12 | C13 | 178.8° | 179.7° |
| N07 | C11 | C12 | H4 | 1.2° | 0.3° |
| N07 | C11 | C16 | H7 | 0.1° | 0.2° |
| N07 | C06 | N08 | C04 | 178.4° | 180.0° |
| C06 | N07 | C11 | C12 | 37.1° | 36.9° |
| N07 | C06 | C04 | C03 | 29.1° | 180.0° |
| N07 | C06 | C04 | C05 | 148.6° | 0.1° |
| N07 | C06 | N08 | H22 | 178.4° | 180.0° |
| N08 | C06 | C04 | C03 | 152.5° | 0.0° |
| N08 | C06 | C04 | C05 | 29.7° | 179.9° |
| N08 | C06 | N07 | H21 | 21.3° | 172.7° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 2.1° | 0.1° |
| C15 | C14 | C13 | H5 | 177.8° | 180.0° |
| C14 | C15 | C16 | H7 | 179.8° | 180.0° |
| C14 | C15 | C17 | H8 | 179.6° | 150.0° |
| C14 | C15 | C17 | H9 | 59.7° | 30.0° |
| C11 | C12 | C13 | C14 | 2.8° | 0.1° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 177.2° | 180.0° |
| C12 | C11 | C16 | H7 | 179.3° | 180.0° |
| C12 | C11 | N07 | H21 | 142.9° | 143.1° |
| C06 | C04 | C03 | C05 | 178.0° | 180.0° |
| C06 | C04 | C03 | C02 | 178.2° | 180.0° |
| C06 | C04 | C05 | O01 | 178.6° | 180.0° |
| C06 | C04 | C03 | H2 | 1.8° | 0.1° |
| C06 | C04 | C05 | H3 | 1.4° | 0.1° |
| C04 | C06 | N07 | H21 | 160.4° | 7.3° |
| C04 | C06 | N08 | H22 | 0.0° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | H4 | 177.2° | 179.9° |
| C12 | C13 | C14 | H6 | 177.8° | 180.0° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | O01 | 0.5° | 0.0° |
| C04 | C03 | C02 | O01 | 0.2° | 0.0° |
| C04 | C03 | C02 | H1 | 179.8° | 179.7° |
| C03 | C04 | C05 | H3 | 179.5° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C05 | O01 | H3 | 180.0° | 180.0° |
| C04 | C05 | O01 | C02 | 0.6° | 0.0° |
| C05 | C04 | C03 | H2 | 179.8° | 179.9° |
| C03 | C02 | O01 | C05 | 0.5° | 0.0° |
| C03 | C02 | O01 | H1 | 180.0° | 179.7° |
| C05 | O01 | C02 | H1 | 179.5° | 179.7° |
| O01 | C02 | C03 | H2 | 179.8° | 179.9° |
| C02 | O01 | C05 | H3 | 179.4° | 180.0° |
| H1 | C02 | C03 | H2 | 0.2° | 0.4° |
| H4 | C12 | C13 | H5 | 2.8° | 0.0° |
| H5 | C13 | C14 | H6 | 2.2° | 0.1° |
| H8 | C17 | N18 | H23 | 169.3° | 64.0° |
| H9 | C17 | N18 | H23 | 70.0° | 176.1° |
| H10 | C19 | C20 | H12 | 173.9° | 60.0° |
| H10 | C19 | C20 | H13 | 66.0° | 180.0° |
| H10 | C19 | N18 | H23 | 180.0° | 176.1° |
| H11 | C19 | C20 | H12 | 54.2° | 180.0° |
| H11 | C19 | C20 | H13 | 174.3° | 60.1° |
| H11 | C19 | N18 | H23 | 60.2° | 63.9° |
| H14 | C22 | C23 | H15 | 0.4° | 0.0° |
| H16 | C25 | C26 | H17 | 0.0° | 0.2° |
| H19 | C34 | C35 | H20 | 0.2° | 0.1° |
