A1BT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.35Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.34Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| O01 | C05 | sing | 1.35Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.51Å | |
| C06 | N07 | doub | 1.31Å | 1.26Å | |
| C06 | N08 | sing | 1.38Å | 1.35Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N08 | sing | 1.40Å | 1.38Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | 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 | 1.51Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| N37 | C36 | doub | 1.31Å | 1.26Å | |
| C25 | N38 | sing | 1.40Å | 1.36Å | |
| C36 | N38 | sing | 1.38Å | 1.34Å | |
| C36 | C35 | sing | 1.47Å | 1.48Å | |
| C35 | C34 | doub | 1.36Å | 1.38Å | Aromatic |
| C35 | O31 | sing | 1.35Å | 1.37Å | Aromatic |
| C34 | C33 | sing | 1.41Å | 1.39Å | Aromatic |
| O31 | C32 | sing | 1.34Å | 1.38Å | Aromatic |
| C33 | C32 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C02 | H11 | sing | 1.08Å | 1.08Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | 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) |
| C02 | C03 | C04 | 109.7° | 107.1° |
| C03 | C02 | O01 | 107.9° | 108.8° |
| C03 | C02 | H11 | 126.1° | 125.6° |
| C02 | C03 | H12 | 125.2° | 126.5° |
| C03 | C04 | C05 | 104.6° | 106.7° |
| C04 | C03 | H12 | 125.2° | 126.4° |
| C03 | C04 | H13 | 127.7° | 126.6° |
| C02 | O01 | C05 | 105.5° | 109.4° |
| O01 | C02 | H11 | 126.1° | 125.6° |
| C04 | C05 | O01 | 112.3° | 108.1° |
| C04 | C05 | C06 | 131.9° | 125.9° |
| C05 | C04 | H13 | 127.7° | 126.7° |
| O01 | C05 | C06 | 115.6° | 126.0° |
| C05 | C06 | N07 | 119.7° | 120.0° |
| C05 | C06 | N08 | 120.7° | 119.9° |
| N07 | C06 | N08 | 119.6° | 120.1° |
| C06 | N07 | H21 | 112.0° | 120.0° |
| C06 | N08 | C11 | 125.7° | 120.0° |
| C06 | N08 | H22 | 117.2° | 120.0° |
| C13 | C12 | C11 | 120.2° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | H1 | 119.7° | 119.9° |
| C13 | C12 | H10 | 119.9° | 120.1° |
| C12 | C11 | N08 | 122.9° | 120.1° |
| C12 | C11 | C16 | 118.3° | 119.8° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C14 | C13 | H1 | 119.7° | 120.0° |
| C13 | C14 | H3 | 119.9° | 119.9° |
| N08 | C11 | C16 | 118.8° | 120.1° |
| C11 | N08 | H22 | 117.2° | 120.0° |
| C11 | C16 | C15 | 121.8° | 120.0° |
| C11 | C16 | H2 | 119.1° | 120.0° |
| C14 | C15 | C16 | 118.9° | 120.1° |
| C14 | C15 | C17 | 120.5° | 119.9° |
| C15 | C14 | H3 | 119.9° | 119.9° |
| C16 | C15 | C17 | 120.6° | 120.0° |
| C15 | C16 | H2 | 119.1° | 120.0° |
| C15 | C17 | N18 | 111.4° | 109.5° |
| C15 | C17 | H8 | 109.0° | 109.4° |
| C15 | C17 | H9 | 109.0° | 109.4° |
| C17 | N18 | C19 | 110.2° | 111.0° |
| N18 | C17 | H8 | 109.0° | 109.5° |
| N18 | C17 | H9 | 109.0° | 109.5° |
| C17 | N18 | H23 | 109.3° | 111.0° |
| N18 | C19 | C20 | 107.6° | 109.5° |
| N18 | C19 | H4 | 109.9° | 109.5° |
| N18 | C19 | H5 | 109.9° | 109.5° |
| C19 | N18 | H23 | 109.3° | 111.0° |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C20 | C19 | H4 | 110.0° | 109.4° |
| C20 | C19 | H5 | 109.9° | 109.5° |
| C19 | C20 | H6 | 108.8° | 109.5° |
| C19 | C20 | H7 | 108.8° | 109.5° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C20 | C21 | C26 | 119.5° | 119.9° |
| C21 | C20 | H6 | 108.8° | 109.5° |
| C21 | C20 | H7 | 108.8° | 109.4° |
| C21 | C22 | C23 | 120.1° | 120.2° |
| C22 | C21 | C26 | 120.0° | 120.1° |
| C21 | C22 | H14 | 119.9° | 119.9° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C23 | C22 | H14 | 119.9° | 119.9° |
| C22 | C23 | H15 | 120.2° | 120.0° |
| C21 | C26 | C25 | 120.2° | 119.9° |
| C21 | C26 | H17 | 119.9° | 120.1° |
| C23 | C24 | C25 | 120.5° | 120.0° |
| C24 | C23 | H15 | 120.2° | 120.0° |
| C23 | C24 | H16 | 119.8° | 120.0° |
| C26 | C25 | C24 | 119.5° | 119.8° |
| C26 | C25 | N38 | 118.5° | 120.1° |
| C25 | C26 | H17 | 119.9° | 120.0° |
| C24 | C25 | N38 | 122.0° | 120.1° |
| C25 | C24 | H16 | 119.7° | 120.0° |
| N37 | C36 | N38 | 123.1° | 120.0° |
| N37 | C36 | C35 | 118.7° | 120.0° |
| C36 | N37 | H25 | 112.0° | 120.0° |
| C25 | N38 | C36 | 125.5° | 120.0° |
| C25 | N38 | H26 | 117.2° | 120.0° |
| N38 | C36 | C35 | 118.3° | 120.0° |
| C36 | N38 | H26 | 117.3° | 120.0° |
| C36 | C35 | C34 | 133.1° | 126.0° |
| C36 | C35 | O31 | 114.9° | 126.0° |
| C34 | C35 | O31 | 112.0° | 108.1° |
| C35 | C34 | C33 | 104.9° | 106.7° |
| C35 | C34 | H20 | 127.6° | 126.7° |
| C35 | O31 | C32 | 105.7° | 109.4° |
| C34 | C33 | C32 | 109.0° | 107.1° |
| C34 | C33 | H19 | 125.5° | 126.4° |
| C33 | C34 | H20 | 127.6° | 126.6° |
| O31 | C32 | C33 | 108.5° | 108.7° |
| O31 | C32 | H18 | 125.8° | 125.6° |
| C33 | C32 | H18 | 125.8° | 125.7° |
| C32 | C33 | H19 | 125.5° | 126.5° |
| H4 | C19 | H5 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H12 | 180.0° | 180.0° |
| C03 | C02 | O01 | H11 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | O01 | C05 | 1.4° | 0.0° |
| C02 | C03 | C04 | H13 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 0.8° | 0.0° |
| C03 | C04 | C05 | H13 | 180.0° | 180.0° |
| C03 | C04 | C05 | O01 | 1.0° | 0.0° |
| C03 | C04 | C05 | C06 | 176.4° | 180.0° |
| C04 | C03 | C02 | H11 | 179.1° | 179.8° |
| C02 | O01 | C05 | C04 | 1.5° | 0.0° |
| C02 | O01 | C05 | C06 | 177.7° | 179.9° |
| O01 | C02 | C03 | H12 | 179.1° | 179.9° |
| C04 | C05 | O01 | C06 | 176.3° | 180.0° |
| C04 | C05 | C06 | N07 | 133.1° | 0.0° |
| C04 | C05 | C06 | N08 | 46.6° | 180.0° |
| C05 | C04 | C03 | H12 | 180.0° | 180.0° |
| O01 | C05 | C06 | N07 | 51.6° | 180.0° |
| O01 | C05 | C06 | N08 | 128.7° | 0.0° |
| C05 | O01 | C02 | H11 | 178.6° | 179.7° |
| O01 | C05 | C04 | H13 | 179.0° | 179.9° |
| C05 | C06 | N07 | N08 | 179.7° | 180.0° |
| C05 | C06 | N08 | C11 | 19.7° | 173.5° |
| C06 | C05 | C04 | H13 | 3.6° | 0.1° |
| C05 | C06 | N07 | H21 | 179.7° | 179.8° |
| C05 | C06 | N08 | H22 | 160.3° | 6.5° |
| N07 | C06 | N08 | C11 | 160.5° | 6.4° |
| N07 | C06 | N08 | H22 | 19.5° | 173.6° |
| C06 | N08 | C11 | C12 | 33.9° | 42.9° |
| C06 | N08 | C11 | H22 | 180.0° | 180.0° |
| C06 | N08 | C11 | C16 | 148.4° | 137.3° |
| N08 | C06 | N07 | H21 | 0.0° | 0.2° |
| C13 | C12 | C11 | H10 | 180.0° | 179.6° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C13 | C12 | C11 | N08 | 179.4° | 179.8° |
| C13 | C12 | C11 | C16 | 1.6° | 0.5° |
| C12 | C13 | C14 | C15 | 1.1° | 0.2° |
| C12 | C13 | C14 | H3 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 1.7° | 0.5° |
| C12 | C11 | N08 | C16 | 177.7° | 179.7° |
| C12 | C11 | C16 | C15 | 1.1° | 0.3° |
| C11 | C12 | C13 | H1 | 178.3° | 179.8° |
| C12 | C11 | C16 | H2 | 178.9° | 179.8° |
| C12 | C11 | N08 | H22 | 146.1° | 137.1° |
| C13 | C14 | C15 | H3 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | C17 | 179.6° | 180.0° |
| C14 | C13 | C12 | H10 | 178.3° | 179.9° |
| N08 | C11 | C16 | C15 | 178.9° | 180.0° |
| N08 | C11 | C16 | H2 | 1.1° | 0.1° |
| N08 | C11 | C12 | H10 | 0.6° | 0.2° |
| C11 | C16 | C15 | C14 | 0.5° | 0.0° |
| C11 | C16 | C15 | H2 | 180.0° | 179.9° |
| C11 | C16 | C15 | C17 | 179.5° | 180.0° |
| C16 | C11 | C12 | H10 | 178.3° | 179.9° |
| C16 | C11 | N08 | H22 | 31.6° | 42.6° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C14 | C15 | C17 | N18 | 51.1° | 90.1° |
| C15 | C14 | C13 | H1 | 178.9° | 180.0° |
| C14 | C15 | C16 | H2 | 179.5° | 179.9° |
| C14 | C15 | C17 | H8 | 69.2° | 30.0° |
| C14 | C15 | C17 | H9 | 171.4° | 149.9° |
| C16 | C15 | C17 | N18 | 128.8° | 89.9° |
| C16 | C15 | C14 | H3 | 179.5° | 179.8° |
| C16 | C15 | C17 | H8 | 110.9° | 150.0° |
| C16 | C15 | C17 | H9 | 8.5° | 30.0° |
| C15 | C17 | N18 | H8 | 120.3° | 120.0° |
| C15 | C17 | N18 | H9 | 120.3° | 119.9° |
| C15 | C17 | N18 | C19 | 168.4° | 180.0° |
| C17 | C15 | C16 | H2 | 0.4° | 0.1° |
| C17 | C15 | C14 | H3 | 0.4° | 0.2° |
| C15 | C17 | H8 | H9 | 119.1° | 119.9° |
| C15 | C17 | N18 | H23 | 48.3° | 56.0° |
| C17 | N18 | C19 | H23 | 120.1° | 124.0° |
| C17 | N18 | C19 | C20 | 155.3° | 180.0° |
| C17 | N18 | C19 | H4 | 85.0° | 60.1° |
| C17 | N18 | C19 | H5 | 35.6° | 60.0° |
| N18 | C17 | H8 | H9 | 119.1° | 120.1° |
| N18 | C19 | C20 | H4 | 119.7° | 120.0° |
| N18 | C19 | C20 | H5 | 119.7° | 120.0° |
| N18 | C19 | C20 | C21 | 157.8° | 180.0° |
| N18 | C19 | H4 | H5 | 120.9° | 120.0° |
| N18 | C19 | C20 | H6 | 81.8° | 60.0° |
| N18 | C19 | C20 | H7 | 37.4° | 60.0° |
| C19 | N18 | C17 | H8 | 71.3° | 60.0° |
| C19 | N18 | C17 | H9 | 48.1° | 60.1° |
| C19 | C20 | C21 | H6 | 120.4° | 120.1° |
| C19 | C20 | C21 | H7 | 120.4° | 120.0° |
| C19 | C20 | C21 | C22 | 79.1° | 89.7° |
| C19 | C20 | C21 | C26 | 101.7° | 90.0° |
| C20 | C19 | H4 | H5 | 120.9° | 120.0° |
| C19 | C20 | H6 | H7 | 118.7° | 120.0° |
| C20 | C19 | N18 | H23 | 35.2° | 56.0° |
| C20 | C21 | C22 | C26 | 179.2° | 179.8° |
| C20 | C21 | C22 | C23 | 179.8° | 180.0° |
| C20 | C21 | C26 | C25 | 180.0° | 179.7° |
| C21 | C20 | C19 | H4 | 38.2° | 60.0° |
| C21 | C20 | C19 | H5 | 82.5° | 60.0° |
| C21 | C20 | H6 | H7 | 118.8° | 119.9° |
| C20 | C21 | C22 | H14 | 0.2° | 0.1° |
| C20 | C21 | C26 | H17 | 0.0° | 0.0° |
| C21 | C22 | C23 | H14 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.1° |
| C22 | C21 | C26 | C25 | 0.8° | 0.5° |
| C22 | C21 | C20 | H6 | 160.5° | 150.2° |
| C22 | C21 | C20 | H7 | 41.3° | 30.3° |
| C21 | C22 | C23 | H15 | 179.4° | 180.0° |
| C22 | C21 | C26 | H17 | 179.2° | 179.8° |
| C23 | C22 | C21 | C26 | 0.6° | 0.2° |
| C22 | C23 | C24 | H15 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.7° | 0.1° |
| C22 | C23 | C24 | H16 | 179.3° | 180.0° |
| C21 | C26 | C25 | H17 | 180.0° | 179.7° |
| C21 | C26 | C25 | C24 | 0.9° | 0.5° |
| C21 | C26 | C25 | N38 | 179.7° | 179.7° |
| C26 | C21 | C20 | H6 | 18.7° | 30.0° |
| C26 | C21 | C20 | H7 | 137.9° | 150.0° |
| C26 | C21 | C22 | H14 | 179.4° | 179.7° |
| C23 | C24 | C25 | C26 | 0.9° | 0.2° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C23 | C24 | C25 | N38 | 179.6° | 180.0° |
| C24 | C23 | C22 | H14 | 179.4° | 180.0° |
| C26 | C25 | C24 | N38 | 178.8° | 179.8° |
| C26 | C25 | N38 | C36 | 130.4° | 143.4° |
| C26 | C25 | C24 | H16 | 179.2° | 179.7° |
| C26 | C25 | N38 | H26 | 49.6° | 36.6° |
| C24 | C25 | N38 | C36 | 50.8° | 36.4° |
| C25 | C24 | C23 | H15 | 179.3° | 180.0° |
| C24 | C25 | C26 | H17 | 179.1° | 179.8° |
| C24 | C25 | N38 | H26 | 129.2° | 143.6° |
| N37 | C36 | N38 | C25 | 7.8° | 7.2° |
| N37 | C36 | N38 | C35 | 179.5° | 180.0° |
| N37 | C36 | C35 | C34 | 24.5° | 0.1° |
| N37 | C36 | C35 | O31 | 155.0° | 179.7° |
| N37 | C36 | N38 | H26 | 172.2° | 172.8° |
| C25 | N38 | C36 | H26 | 180.0° | 180.0° |
| C25 | N38 | C36 | C35 | 172.8° | 172.8° |
| N38 | C25 | C24 | H16 | 0.4° | 0.1° |
| N38 | C25 | C26 | H17 | 0.3° | 0.0° |
| N38 | C36 | C35 | C34 | 155.0° | 179.9° |
| N38 | C36 | C35 | O31 | 25.5° | 0.3° |
| N38 | C36 | N37 | H25 | 179.5° | 180.0° |
| C36 | C35 | C34 | O31 | 179.5° | 179.8° |
| C36 | C35 | C34 | C33 | 179.3° | 180.0° |
| C36 | C35 | O31 | C32 | 179.7° | 179.9° |
| C36 | C35 | C34 | H20 | 0.6° | 0.0° |
| C35 | C36 | N37 | H25 | 0.0° | 0.0° |
| C35 | C36 | N38 | H26 | 7.2° | 7.2° |
| C35 | C34 | C33 | H20 | 180.0° | 179.9° |
| C34 | C35 | O31 | C32 | 0.1° | 0.3° |
| C35 | C34 | C33 | C32 | 0.4° | 0.1° |
| C35 | C34 | C33 | H19 | 179.7° | 179.9° |
| O31 | C35 | C34 | C33 | 0.1° | 0.2° |
| C35 | O31 | C32 | C33 | 0.4° | 0.4° |
| C35 | O31 | C32 | H18 | 179.6° | 179.9° |
| O31 | C35 | C34 | H20 | 179.9° | 179.8° |
| C34 | C33 | C32 | O31 | 0.5° | 0.3° |
| C34 | C33 | C32 | H19 | 180.0° | 180.0° |
| C34 | C33 | C32 | H18 | 179.5° | 180.0° |
| O31 | C32 | C33 | H18 | 180.0° | 179.7° |
| O31 | C32 | C33 | H19 | 179.6° | 179.7° |
| C32 | C33 | C34 | H20 | 179.7° | 180.0° |
| H1 | C13 | C14 | H3 | 1.1° | 0.2° |
| H1 | C13 | C12 | H10 | 1.7° | 0.2° |
| H4 | C19 | C20 | H6 | 158.6° | 60.0° |
| H4 | C19 | C20 | H7 | 82.2° | 180.0° |
| H4 | C19 | N18 | H23 | 154.9° | 63.9° |
| H5 | C19 | C20 | H6 | 37.9° | 180.0° |
| H5 | C19 | C20 | H7 | 157.1° | 60.0° |
| H5 | C19 | N18 | H23 | 84.5° | 176.0° |
| H8 | C17 | N18 | H23 | 168.6° | 176.0° |
| H9 | C17 | N18 | H23 | 72.0° | 63.9° |
| H11 | C02 | C03 | H12 | 0.9° | 0.3° |
| H12 | C03 | C04 | H13 | 0.0° | 0.0° |
| H14 | C22 | C23 | H15 | 0.6° | 0.1° |
| H15 | C23 | C24 | H16 | 0.7° | 0.1° |
| H18 | C32 | C33 | H19 | 0.4° | 0.0° |
| H19 | C33 | C34 | H20 | 0.3° | 0.0° |
