A1BT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.34Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.38Å | Aromatic |
| O01 | C05 | sing | 1.34Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.47Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| C04 | C06 | sing | 1.48Å | 1.50Å | |
| C06 | N08 | doub | 1.30Å | 1.27Å | |
| C06 | N07 | sing | 1.38Å | 1.35Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N07 | C11 | sing | 1.40Å | 1.36Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.47Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| N29 | C28 | doub | 1.30Å | 1.26Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.48Å | 1.49Å | |
| C28 | N27 | sing | 1.38Å | 1.34Å | |
| C24 | N27 | sing | 1.40Å | 1.36Å | |
| C34 | C33 | sing | 1.47Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.34Å | 1.38Å | Aromatic |
| C33 | C32 | doub | 1.36Å | 1.39Å | Aromatic |
| C35 | O31 | sing | 1.34Å | 1.38Å | Aromatic |
| C32 | O31 | 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) |
| O01 | C02 | C03 | 107.8° | 109.1° |
| C02 | O01 | C05 | 108.2° | 110.8° |
| O01 | C02 | H1 | 126.1° | 125.4° |
| C02 | C03 | C04 | 108.3° | 106.0° |
| C03 | C02 | H1 | 126.1° | 125.5° |
| C02 | C03 | H2 | 125.9° | 127.0° |
| O01 | C05 | C04 | 108.3° | 108.5° |
| O01 | C05 | H3 | 125.9° | 125.8° |
| C03 | C04 | C05 | 107.4° | 105.6° |
| C03 | C04 | C06 | 127.3° | 127.2° |
| C04 | C03 | H2 | 125.8° | 127.0° |
| C05 | C04 | C06 | 125.4° | 127.2° |
| C04 | C05 | H3 | 125.8° | 125.8° |
| C04 | C06 | N08 | 118.2° | 120.0° |
| C04 | C06 | N07 | 122.5° | 120.0° |
| N08 | C06 | N07 | 119.3° | 120.0° |
| C06 | N08 | H22 | 112.0° | 120.0° |
| C06 | N07 | C11 | 123.7° | 120.0° |
| C06 | N07 | H21 | 118.2° | 120.0° |
| C13 | C12 | C11 | 121.7° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C13 | C12 | H4 | 119.2° | 120.0° |
| C12 | C13 | H5 | 120.4° | 120.0° |
| C12 | C11 | N07 | 121.7° | 120.1° |
| C12 | C11 | C16 | 118.8° | 119.9° |
| C11 | C12 | H4 | 119.2° | 120.1° |
| C13 | C14 | C15 | 119.5° | 120.2° |
| C14 | C13 | H5 | 120.4° | 120.0° |
| C13 | C14 | H6 | 120.2° | 119.9° |
| N07 | C11 | C16 | 119.5° | 120.1° |
| C11 | N07 | H21 | 118.1° | 120.0° |
| C11 | C16 | C15 | 119.5° | 119.9° |
| C11 | C16 | H7 | 120.2° | 120.1° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C14 | C15 | C17 | 118.7° | 119.9° |
| C15 | C14 | H6 | 120.2° | 119.9° |
| C16 | C15 | C17 | 120.1° | 120.0° |
| C15 | C16 | H7 | 120.3° | 120.0° |
| C15 | C17 | N18 | 107.4° | 109.5° |
| C15 | C17 | H8 | 110.0° | 109.5° |
| C15 | C17 | H9 | 110.0° | 109.5° |
| C17 | N18 | C19 | 110.6° | 111.0° |
| N18 | C17 | H8 | 110.0° | 109.5° |
| N18 | C17 | H9 | 110.0° | 109.5° |
| C17 | N18 | H23 | 109.2° | 111.0° |
| N18 | C19 | C20 | 106.5° | 109.5° |
| N18 | C19 | H10 | 110.2° | 109.5° |
| N18 | C19 | H11 | 110.2° | 109.4° |
| C19 | N18 | H23 | 109.2° | 111.0° |
| C19 | C20 | C21 | 111.1° | 109.4° |
| C20 | C19 | H10 | 110.2° | 109.5° |
| C20 | C19 | H11 | 110.2° | 109.5° |
| C19 | C20 | H12 | 109.1° | 109.4° |
| C19 | C20 | H13 | 109.1° | 109.5° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C20 | C21 | C26 | 120.4° | 119.9° |
| C21 | C20 | H12 | 109.0° | 109.5° |
| C21 | C20 | H13 | 109.1° | 109.5° |
| C22 | C21 | C26 | 120.2° | 120.1° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C21 | C22 | H14 | 120.0° | 119.9° |
| C21 | C26 | C25 | 120.0° | 120.1° |
| C21 | C26 | H17 | 120.0° | 120.0° |
| N29 | C28 | C33 | 118.7° | 120.0° |
| N29 | C28 | N27 | 122.8° | 120.0° |
| C28 | N29 | H26 | 112.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H14 | 120.0° | 120.0° |
| C22 | C23 | H15 | 120.0° | 120.1° |
| C26 | C25 | C24 | 120.2° | 119.9° |
| C26 | C25 | H16 | 119.9° | 120.1° |
| C25 | C26 | H17 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.8° | 119.8° |
| C23 | C24 | N27 | 121.8° | 120.1° |
| C24 | C23 | H15 | 120.0° | 120.0° |
| C25 | C24 | N27 | 118.4° | 120.1° |
| C24 | C25 | H16 | 119.9° | 120.0° |
| C33 | C28 | N27 | 118.5° | 120.0° |
| C28 | C33 | C34 | 126.1° | 127.1° |
| C28 | C33 | C32 | 125.7° | 127.2° |
| C28 | N27 | C24 | 124.8° | 120.0° |
| C28 | N27 | H25 | 117.6° | 120.0° |
| C24 | N27 | H25 | 117.6° | 120.0° |
| C33 | C34 | C35 | 107.6° | 106.0° |
| C34 | C33 | C32 | 108.2° | 105.7° |
| C33 | C34 | H19 | 126.2° | 127.0° |
| C34 | C35 | O31 | 108.3° | 109.1° |
| C35 | C34 | H19 | 126.2° | 127.0° |
| C34 | C35 | H20 | 125.8° | 125.5° |
| C33 | C32 | O31 | 107.7° | 108.4° |
| C33 | C32 | H18 | 126.1° | 125.8° |
| C35 | O31 | C32 | 108.2° | 110.8° |
| O31 | C35 | H20 | 125.9° | 125.4° |
| O31 | C32 | H18 | 126.2° | 125.8° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H1 | 180.0° | 179.8° |
| O01 | C02 | C03 | C04 | 0.7° | 0.1° |
| C02 | O01 | C05 | C04 | 0.4° | 0.0° |
| O01 | C02 | C03 | H2 | 179.3° | 180.0° |
| C02 | O01 | C05 | H3 | 179.6° | 180.0° |
| C03 | C02 | O01 | C05 | 0.7° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C02 | C03 | C04 | C06 | 179.4° | 180.0° |
| O01 | C05 | C04 | C03 | 0.0° | 0.0° |
| O01 | C05 | C04 | H3 | 180.0° | 180.0° |
| O01 | C05 | C04 | C06 | 179.8° | 179.9° |
| C05 | O01 | C02 | H1 | 179.3° | 179.8° |
| C03 | C04 | C05 | C06 | 179.8° | 179.9° |
| C03 | C04 | C06 | N08 | 143.0° | 0.1° |
| C03 | C04 | C06 | N07 | 36.7° | 180.0° |
| C04 | C03 | C02 | H1 | 179.3° | 179.7° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C05 | C04 | C06 | N08 | 37.2° | 179.9° |
| C05 | C04 | C06 | N07 | 143.1° | 0.2° |
| C05 | C04 | C03 | H2 | 179.5° | 180.0° |
| C04 | C06 | N08 | N07 | 179.8° | 179.9° |
| C04 | C06 | N07 | C11 | 26.2° | 174.3° |
| C06 | C04 | C03 | H2 | 0.6° | 0.2° |
| C06 | C04 | C05 | H3 | 0.2° | 0.1° |
| C04 | C06 | N07 | H21 | 153.8° | 5.8° |
| C04 | C06 | N08 | H22 | 179.8° | 175.7° |
| N08 | C06 | N07 | C11 | 154.0° | 5.6° |
| N08 | C06 | N07 | H21 | 26.0° | 174.3° |
| C06 | N07 | C11 | C12 | 32.8° | 43.4° |
| C06 | N07 | C11 | H21 | 180.0° | 179.9° |
| C06 | N07 | C11 | C16 | 149.7° | 136.9° |
| N07 | C06 | N08 | H22 | 0.0° | 4.2° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | N07 | 179.5° | 179.7° |
| C13 | C12 | C11 | C16 | 1.9° | 0.0° |
| C12 | C13 | C14 | C15 | 1.7° | 0.0° |
| C12 | C13 | C14 | H6 | 178.3° | 180.0° |
| C11 | C12 | C13 | C14 | 2.9° | 0.0° |
| C12 | C11 | N07 | C16 | 177.6° | 179.7° |
| C12 | C11 | C16 | C15 | 0.3° | 0.0° |
| C11 | C12 | C13 | H5 | 177.0° | 180.0° |
| C12 | C11 | C16 | H7 | 179.7° | 180.0° |
| C12 | C11 | N07 | H21 | 147.3° | 136.7° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | C17 | 179.8° | 179.9° |
| C14 | C13 | C12 | H4 | 177.1° | 180.0° |
| N07 | C11 | C16 | C15 | 177.3° | 179.7° |
| N07 | C11 | C12 | H4 | 0.5° | 0.3° |
| N07 | C11 | C16 | H7 | 2.7° | 0.3° |
| C11 | C16 | C15 | C14 | 1.5° | 0.0° |
| C11 | C16 | C15 | H7 | 180.0° | 180.0° |
| C11 | C16 | C15 | C17 | 179.2° | 180.0° |
| C16 | C11 | C12 | H4 | 178.1° | 180.0° |
| C16 | C11 | N07 | H21 | 30.3° | 43.0° |
| C14 | C15 | C16 | C17 | 179.3° | 180.0° |
| C14 | C15 | C17 | N18 | 32.6° | 90.0° |
| C15 | C14 | C13 | H5 | 178.3° | 180.0° |
| C14 | C15 | C16 | H7 | 178.5° | 180.0° |
| C14 | C15 | C17 | H8 | 87.1° | 150.0° |
| C14 | C15 | C17 | H9 | 152.3° | 30.0° |
| C16 | C15 | C17 | N18 | 148.1° | 90.0° |
| C16 | C15 | C14 | H6 | 179.5° | 180.0° |
| C16 | C15 | C17 | H8 | 92.2° | 30.0° |
| C16 | C15 | C17 | H9 | 28.4° | 150.0° |
| C15 | C17 | N18 | H8 | 119.7° | 120.0° |
| C15 | C17 | N18 | H9 | 119.7° | 120.0° |
| C15 | C17 | N18 | C19 | 141.5° | 180.0° |
| C17 | C15 | C14 | H6 | 0.2° | 0.0° |
| C17 | C15 | C16 | H7 | 0.8° | 0.0° |
| C15 | C17 | H8 | H9 | 120.9° | 120.0° |
| C15 | C17 | N18 | H23 | 21.3° | 56.1° |
| C17 | N18 | C19 | H23 | 120.1° | 123.9° |
| C17 | N18 | C19 | C20 | 170.9° | 180.0° |
| N18 | C17 | H8 | H9 | 120.9° | 120.0° |
| C17 | N18 | C19 | H10 | 51.3° | 60.0° |
| C17 | N18 | C19 | H11 | 69.6° | 60.0° |
| N18 | C19 | C20 | H10 | 119.5° | 120.0° |
| N18 | C19 | C20 | H11 | 119.5° | 119.9° |
| N18 | C19 | C20 | C21 | 155.5° | 180.0° |
| C19 | N18 | C17 | H8 | 98.9° | 60.0° |
| C19 | N18 | C17 | H9 | 21.8° | 60.0° |
| N18 | C19 | H10 | H11 | 121.3° | 119.9° |
| N18 | C19 | C20 | H12 | 84.3° | 60.1° |
| N18 | C19 | C20 | H13 | 35.3° | 60.0° |
| C19 | C20 | C21 | H12 | 120.2° | 119.9° |
| C19 | C20 | C21 | H13 | 120.2° | 120.0° |
| C19 | C20 | C21 | C22 | 160.5° | 90.0° |
| C19 | C20 | C21 | C26 | 19.9° | 90.4° |
| C20 | C19 | H10 | H11 | 121.4° | 120.1° |
| C19 | C20 | H12 | H13 | 119.3° | 120.0° |
| C20 | C19 | N18 | H23 | 69.0° | 56.1° |
| C20 | C21 | C22 | C26 | 179.6° | 179.6° |
| C20 | C21 | C22 | C23 | 179.9° | 180.0° |
| C20 | C21 | C26 | C25 | 179.9° | 179.8° |
| C21 | C20 | C19 | H10 | 36.0° | 60.0° |
| C21 | C20 | C19 | H11 | 84.9° | 60.1° |
| C21 | C20 | H12 | H13 | 119.3° | 120.0° |
| C20 | C21 | C22 | H14 | 0.1° | 0.1° |
| C20 | C21 | C26 | H17 | 0.1° | 0.1° |
| C21 | C22 | C23 | H14 | 180.0° | 179.9° |
| C22 | C21 | C26 | C25 | 0.2° | 0.6° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C22 | C21 | C20 | H12 | 79.3° | 29.9° |
| C22 | C21 | C20 | H13 | 40.2° | 150.0° |
| C21 | C22 | C23 | H15 | 179.5° | 179.9° |
| C22 | C21 | C26 | H17 | 179.8° | 179.7° |
| C26 | C21 | C22 | C23 | 0.3° | 0.4° |
| C21 | C26 | C25 | H17 | 180.0° | 179.7° |
| C21 | C26 | C25 | C24 | 0.5° | 0.5° |
| C26 | C21 | C20 | H12 | 100.3° | 149.7° |
| C26 | C21 | C20 | H13 | 140.1° | 29.7° |
| C26 | C21 | C22 | H14 | 179.7° | 179.8° |
| C21 | C26 | C25 | H16 | 179.5° | 179.7° |
| N29 | C28 | C33 | N27 | 179.1° | 180.0° |
| N29 | C28 | N27 | C24 | 15.4° | 6.7° |
| N29 | C28 | C33 | C34 | 19.4° | 0.0° |
| N29 | C28 | C33 | C32 | 160.8° | 180.0° |
| N29 | C28 | N27 | H25 | 164.6° | 173.3° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.2° | 0.1° |
| C22 | C23 | C24 | N27 | 179.7° | 180.0° |
| C26 | C25 | C24 | C23 | 1.2° | 0.3° |
| C26 | C25 | C24 | H16 | 180.0° | 179.8° |
| C26 | C25 | C24 | N27 | 179.8° | 179.8° |
| C23 | C24 | C25 | N27 | 178.6° | 179.9° |
| C23 | C24 | N27 | C28 | 54.1° | 36.5° |
| C24 | C23 | C22 | H14 | 179.6° | 180.0° |
| C23 | C24 | C25 | H16 | 178.8° | 180.0° |
| C23 | C24 | N27 | H25 | 125.9° | 143.5° |
| C25 | C24 | N27 | C28 | 127.4° | 143.6° |
| C25 | C24 | C23 | H15 | 178.8° | 180.0° |
| C24 | C25 | C26 | H17 | 179.5° | 179.8° |
| C25 | C24 | N27 | H25 | 52.6° | 36.4° |
| C33 | C28 | N27 | C24 | 165.5° | 173.3° |
| C28 | C33 | C34 | C32 | 179.9° | 179.9° |
| C28 | C33 | C34 | C35 | 179.8° | 180.0° |
| C28 | C33 | C32 | O31 | 179.9° | 180.0° |
| C28 | C33 | C32 | H18 | 0.1° | 0.3° |
| C28 | C33 | C34 | H19 | 0.2° | 0.1° |
| C33 | C28 | N27 | H25 | 14.5° | 6.7° |
| C33 | C28 | N29 | H26 | 179.0° | 173.4° |
| C28 | N27 | C24 | H25 | 180.0° | 180.0° |
| N27 | C28 | C33 | C34 | 159.7° | 180.0° |
| N27 | C28 | C33 | C32 | 20.2° | 0.1° |
| N27 | C28 | N29 | H26 | 0.0° | 6.6° |
| N27 | C24 | C23 | H15 | 0.3° | 0.1° |
| N27 | C24 | C25 | H16 | 0.2° | 0.0° |
| C33 | C34 | C35 | H19 | 180.0° | 179.9° |
| C33 | C34 | C35 | O31 | 0.1° | 0.1° |
| C34 | C33 | C32 | O31 | 0.0° | 0.0° |
| C34 | C33 | C32 | H18 | 180.0° | 179.7° |
| C33 | C34 | C35 | H20 | 179.9° | 180.0° |
| C35 | C34 | C33 | C32 | 0.1° | 0.0° |
| C34 | C35 | O31 | H20 | 180.0° | 179.9° |
| C34 | C35 | O31 | C32 | 0.1° | 0.1° |
| C33 | C32 | O31 | C35 | 0.0° | 0.0° |
| C33 | C32 | O31 | H18 | 180.0° | 179.7° |
| C32 | C33 | C34 | H19 | 179.9° | 180.0° |
| C35 | O31 | C32 | H18 | 180.0° | 179.7° |
| O31 | C35 | C34 | H19 | 179.9° | 180.0° |
| C32 | O31 | C35 | H20 | 180.0° | 179.9° |
| H1 | C02 | C03 | H2 | 0.7° | 0.2° |
| H4 | C12 | C13 | H5 | 3.0° | 0.0° |
| H5 | C13 | C14 | H6 | 1.7° | 0.0° |
| H8 | C17 | N18 | H23 | 141.0° | 176.1° |
| H9 | C17 | N18 | H23 | 98.4° | 64.0° |
| H10 | C19 | C20 | H12 | 156.2° | 60.0° |
| H10 | C19 | C20 | H13 | 84.3° | 180.0° |
| H10 | C19 | N18 | H23 | 171.5° | 64.0° |
| H11 | C19 | C20 | H12 | 35.3° | 180.0° |
| H11 | C19 | C20 | H13 | 154.8° | 59.9° |
| H11 | C19 | N18 | H23 | 50.6° | 176.0° |
| H14 | C22 | C23 | H15 | 0.5° | 0.0° |
| H16 | C25 | C26 | H17 | 0.5° | 0.0° |
| H19 | C34 | C35 | H20 | 0.1° | 0.1° |
