A1BT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | O01 | sing | 1.34Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.35Å | 1.38Å | Aromatic |
| O01 | N02 | sing | 1.21Å | 1.33Å | Aromatic |
| C04 | C03 | sing | 1.42Å | 1.40Å | Aromatic |
| N02 | C03 | doub | 1.31Å | 1.36Å | Aromatic |
| C03 | C06 | sing | 1.48Å | 1.50Å | |
| N08 | C06 | doub | 1.30Å | 1.27Å | |
| C06 | N07 | sing | 1.38Å | 1.35Å | |
| N07 | C11 | sing | 1.40Å | 1.36Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | 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 | |
| N32 | O31 | sing | 1.21Å | 1.33Å | Aromatic |
| N32 | C33 | doub | 1.31Å | 1.36Å | Aromatic |
| O31 | C35 | sing | 1.34Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C28 | sing | 1.48Å | 1.50Å | |
| C33 | C34 | sing | 1.42Å | 1.40Å | Aromatic |
| C24 | N27 | sing | 1.40Å | 1.37Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C35 | C34 | doub | 1.35Å | 1.38Å | Aromatic |
| N27 | C28 | sing | 1.38Å | 1.35Å | |
| C28 | N29 | doub | 1.30Å | 1.26Å | |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C34 | H17 | sing | 1.08Å | 1.08Å | |
| C35 | 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) |
| O01 | C05 | C04 | 103.6° | 106.7° |
| C05 | O01 | N02 | 114.0° | 111.8° |
| O01 | C05 | H2 | 128.2° | 126.7° |
| C05 | C04 | C03 | 108.2° | 103.9° |
| C05 | C04 | H1 | 125.9° | 128.0° |
| C04 | C05 | H2 | 128.2° | 126.7° |
| O01 | N02 | C03 | 105.5° | 111.4° |
| C04 | C03 | N02 | 108.7° | 106.1° |
| C04 | C03 | C06 | 126.5° | 127.0° |
| C03 | C04 | H1 | 125.9° | 128.1° |
| N02 | C03 | C06 | 124.8° | 126.9° |
| C03 | C06 | N08 | 116.8° | 120.0° |
| C03 | C06 | N07 | 123.2° | 120.1° |
| N08 | C06 | N07 | 120.0° | 120.0° |
| C06 | N08 | H20 | 112.0° | 120.0° |
| C06 | N07 | C11 | 124.5° | 120.0° |
| C06 | N07 | H19 | 117.7° | 119.9° |
| N07 | C11 | C16 | 122.6° | 120.1° |
| N07 | C11 | C12 | 118.6° | 120.1° |
| C11 | N07 | H19 | 117.7° | 120.0° |
| C16 | C11 | C12 | 118.8° | 119.8° |
| C11 | C16 | C15 | 119.4° | 119.9° |
| C11 | C16 | H6 | 120.3° | 120.0° |
| C11 | C12 | C13 | 121.5° | 119.9° |
| C11 | C12 | H3 | 119.3° | 120.1° |
| C16 | C15 | C17 | 123.5° | 119.9° |
| C16 | C15 | C14 | 120.4° | 120.1° |
| C15 | C16 | H6 | 120.3° | 120.1° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C13 | C12 | H3 | 119.3° | 120.0° |
| C12 | C13 | H4 | 120.2° | 120.0° |
| C17 | C15 | C14 | 116.1° | 120.0° |
| C15 | C17 | N18 | 107.7° | 109.5° |
| C15 | C17 | H7 | 109.9° | 109.4° |
| C15 | C17 | H8 | 109.9° | 109.5° |
| C15 | C14 | C13 | 120.3° | 120.2° |
| C15 | C14 | H5 | 119.8° | 119.9° |
| C17 | N18 | C19 | 112.7° | 111.0° |
| N18 | C17 | H7 | 109.9° | 109.4° |
| N18 | C17 | H8 | 109.9° | 109.5° |
| C17 | N18 | H21 | 108.6° | 111.0° |
| C14 | C13 | H4 | 120.2° | 120.0° |
| C13 | C14 | H5 | 119.8° | 119.9° |
| N18 | C19 | C20 | 111.1° | 109.5° |
| N18 | C19 | H9 | 109.0° | 109.5° |
| N18 | C19 | H10 | 109.1° | 109.5° |
| C19 | N18 | H21 | 108.6° | 111.0° |
| C19 | C20 | C21 | 110.4° | 109.5° |
| C20 | C19 | H9 | 109.1° | 109.5° |
| C20 | C19 | H10 | 109.1° | 109.5° |
| C19 | C20 | H11 | 109.2° | 109.4° |
| C19 | C20 | H12 | 109.3° | 109.4° |
| O31 | N32 | C33 | 105.9° | 111.4° |
| N32 | O31 | C35 | 113.7° | 111.8° |
| N32 | C33 | C28 | 125.7° | 126.9° |
| N32 | C33 | C34 | 108.4° | 106.1° |
| O31 | C35 | C34 | 103.5° | 106.6° |
| O31 | C35 | H18 | 128.3° | 126.7° |
| C23 | C22 | C21 | 120.6° | 120.1° |
| C22 | C23 | C24 | 121.3° | 119.9° |
| C23 | C22 | H13 | 119.7° | 120.0° |
| C22 | C23 | H14 | 119.4° | 120.0° |
| C22 | C21 | C20 | 119.7° | 119.9° |
| C22 | C21 | C26 | 119.1° | 120.1° |
| C21 | C22 | H13 | 119.7° | 119.9° |
| C23 | C24 | N27 | 118.6° | 120.0° |
| C23 | C24 | C25 | 117.5° | 119.8° |
| C24 | C23 | H14 | 119.3° | 120.1° |
| C20 | C21 | C26 | 121.2° | 119.9° |
| C21 | C20 | H11 | 109.3° | 109.5° |
| C21 | C20 | H12 | 109.3° | 109.5° |
| C21 | C26 | C25 | 119.9° | 120.1° |
| C21 | C26 | H16 | 120.1° | 119.9° |
| C28 | C33 | C34 | 125.9° | 127.0° |
| C33 | C28 | N27 | 122.0° | 120.0° |
| C33 | C28 | N29 | 115.8° | 120.0° |
| C33 | C34 | C35 | 108.6° | 104.0° |
| C33 | C34 | H17 | 125.7° | 128.0° |
| N27 | C24 | C25 | 123.9° | 120.1° |
| C24 | N27 | C28 | 126.4° | 120.0° |
| C24 | N27 | H23 | 116.8° | 119.9° |
| C24 | C25 | C26 | 121.6° | 120.0° |
| C24 | C25 | H15 | 119.2° | 120.0° |
| C35 | C34 | H17 | 125.7° | 128.0° |
| C34 | C35 | H18 | 128.2° | 126.7° |
| N27 | C28 | N29 | 122.2° | 120.0° |
| C28 | N27 | H23 | 116.8° | 120.0° |
| C28 | N29 | H24 | 112.0° | 120.0° |
| C26 | C25 | H15 | 119.2° | 120.1° |
| C25 | C26 | H16 | 120.1° | 120.0° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H11 | C20 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C05 | C04 | H2 | 180.0° | 180.0° |
| O01 | C05 | C04 | C03 | 0.2° | 0.0° |
| C05 | O01 | N02 | C03 | 0.1° | 0.5° |
| O01 | C05 | C04 | H1 | 179.8° | 179.7° |
| C04 | C05 | O01 | N02 | 0.2° | 0.3° |
| C05 | C04 | C03 | H1 | 180.0° | 179.8° |
| C05 | C04 | C03 | N02 | 0.1° | 0.2° |
| C05 | C04 | C03 | C06 | 179.7° | 179.8° |
| O01 | N02 | C03 | C04 | 0.0° | 0.4° |
| O01 | N02 | C03 | C06 | 179.8° | 179.6° |
| N02 | O01 | C05 | H2 | 179.8° | 179.7° |
| C04 | C03 | N02 | C06 | 179.8° | 180.0° |
| C04 | C03 | C06 | N08 | 146.4° | 0.0° |
| C04 | C03 | C06 | N07 | 31.7° | 180.0° |
| C03 | C04 | C05 | H2 | 179.8° | 180.0° |
| N02 | C03 | C06 | N08 | 33.8° | 180.0° |
| N02 | C03 | C06 | N07 | 148.1° | 0.0° |
| N02 | C03 | C04 | H1 | 179.9° | 180.0° |
| C03 | C06 | N08 | N07 | 178.2° | 180.0° |
| C03 | C06 | N07 | C11 | 24.8° | 174.0° |
| C06 | C03 | C04 | H1 | 0.3° | 0.0° |
| C03 | C06 | N07 | H19 | 155.2° | 6.0° |
| C03 | C06 | N08 | H20 | 178.2° | 173.8° |
| N08 | C06 | N07 | C11 | 157.1° | 6.1° |
| N08 | C06 | N07 | H19 | 22.9° | 174.0° |
| C06 | N07 | C11 | H19 | 180.0° | 180.0° |
| C06 | N07 | C11 | C16 | 144.6° | 140.4° |
| C06 | N07 | C11 | C12 | 37.7° | 39.9° |
| N07 | C06 | N08 | H20 | 0.0° | 6.2° |
| N07 | C11 | C16 | C12 | 177.7° | 179.7° |
| N07 | C11 | C16 | C15 | 179.9° | 179.8° |
| N07 | C11 | C12 | C13 | 179.3° | 179.7° |
| N07 | C11 | C12 | H3 | 0.7° | 0.3° |
| N07 | C11 | C16 | H6 | 0.1° | 0.2° |
| C11 | C16 | C15 | H6 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 2.9° | 0.0° |
| C11 | C16 | C15 | C17 | 178.7° | 180.0° |
| C11 | C16 | C15 | C14 | 1.1° | 0.0° |
| C16 | C11 | C12 | H3 | 177.1° | 180.0° |
| C16 | C11 | N07 | H19 | 35.5° | 39.6° |
| C12 | C11 | C16 | C15 | 2.2° | 0.0° |
| C11 | C12 | C13 | H3 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.5° | 0.0° |
| C11 | C12 | C13 | H4 | 177.5° | 180.0° |
| C12 | C11 | C16 | H6 | 177.8° | 180.0° |
| C12 | C11 | N07 | H19 | 142.2° | 140.1° |
| C16 | C15 | C17 | C14 | 177.7° | 180.0° |
| C16 | C15 | C17 | N18 | 134.6° | 90.0° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C16 | C15 | C14 | H5 | 179.2° | 180.0° |
| C16 | C15 | C17 | H7 | 105.6° | 30.0° |
| C16 | C15 | C17 | H8 | 14.9° | 150.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H5 | 178.6° | 180.0° |
| C15 | C17 | N18 | H7 | 119.7° | 119.9° |
| C15 | C17 | N18 | H8 | 119.7° | 120.0° |
| C17 | C15 | C14 | C13 | 178.5° | 180.0° |
| C15 | C17 | N18 | C19 | 135.6° | 180.0° |
| C17 | C15 | C14 | H5 | 1.5° | 0.0° |
| C17 | C15 | C16 | H6 | 1.3° | 0.0° |
| C15 | C17 | H7 | H8 | 120.8° | 120.0° |
| C15 | C17 | N18 | H21 | 15.1° | 56.1° |
| C14 | C15 | C17 | N18 | 43.0° | 90.0° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | H4 | 178.6° | 180.0° |
| C14 | C15 | C16 | H6 | 178.9° | 180.0° |
| C14 | C15 | C17 | H7 | 76.7° | 150.0° |
| C14 | C15 | C17 | H8 | 162.8° | 30.0° |
| C17 | N18 | C19 | H21 | 120.5° | 123.9° |
| C17 | N18 | C19 | C20 | 170.8° | 180.0° |
| N18 | C17 | H7 | H8 | 120.8° | 120.0° |
| C17 | N18 | C19 | H9 | 50.5° | 59.9° |
| C17 | N18 | C19 | H10 | 69.0° | 60.0° |
| C14 | C13 | C12 | H3 | 177.4° | 180.0° |
| N18 | C19 | C20 | H9 | 120.2° | 120.1° |
| N18 | C19 | C20 | H10 | 120.3° | 120.0° |
| N18 | C19 | C20 | C21 | 127.7° | 180.0° |
| C19 | N18 | C17 | H7 | 104.7° | 60.1° |
| C19 | N18 | C17 | H8 | 15.8° | 60.0° |
| N18 | C19 | H9 | H10 | 119.2° | 120.0° |
| N18 | C19 | C20 | H11 | 112.1° | 60.0° |
| N18 | C19 | C20 | H12 | 7.6° | 59.9° |
| C19 | C20 | C21 | C22 | 28.1° | 89.7° |
| C19 | C20 | C21 | H11 | 120.1° | 120.0° |
| C19 | C20 | C21 | H12 | 120.2° | 120.0° |
| C19 | C20 | C21 | C26 | 151.2° | 90.0° |
| C20 | C19 | H9 | H10 | 119.2° | 120.0° |
| C19 | C20 | H11 | H12 | 119.6° | 119.9° |
| C20 | C19 | N18 | H21 | 68.8° | 56.1° |
| O31 | N32 | C33 | C28 | 179.1° | 179.9° |
| O31 | N32 | C33 | C34 | 0.4° | 0.4° |
| N32 | O31 | C35 | C34 | 0.2° | 0.3° |
| N32 | O31 | C35 | H18 | 179.8° | 179.7° |
| C33 | N32 | O31 | C35 | 0.1° | 0.4° |
| N32 | C33 | C28 | C34 | 178.5° | 179.6° |
| N32 | C33 | C34 | C35 | 0.5° | 0.3° |
| N32 | C33 | C28 | N27 | 88.1° | 0.4° |
| N32 | C33 | C28 | N29 | 91.9° | 179.7° |
| N32 | C33 | C34 | H17 | 179.5° | 179.7° |
| O31 | C35 | C34 | C33 | 0.4° | 0.0° |
| O31 | C35 | C34 | H18 | 180.0° | 180.0° |
| O31 | C35 | C34 | H17 | 179.6° | 180.0° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 179.9° | 180.0° |
| C23 | C22 | C21 | C26 | 0.5° | 0.3° |
| C22 | C23 | C24 | N27 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.8° | 0.0° |
| C21 | C22 | C23 | C24 | 0.7° | 0.1° |
| C22 | C21 | C20 | C26 | 179.3° | 179.7° |
| C22 | C21 | C26 | C25 | 0.6° | 0.5° |
| C22 | C21 | C20 | H11 | 92.0° | 150.3° |
| C22 | C21 | C20 | H12 | 148.3° | 30.3° |
| C21 | C22 | C23 | H14 | 179.3° | 180.0° |
| C22 | C21 | C26 | H16 | 179.4° | 179.7° |
| C23 | C24 | N27 | C25 | 179.0° | 179.9° |
| C23 | C24 | N27 | C28 | 139.2° | 39.7° |
| C23 | C24 | C25 | C26 | 0.9° | 0.2° |
| C24 | C23 | C22 | H13 | 179.3° | 180.0° |
| C23 | C24 | C25 | H15 | 179.2° | 180.0° |
| C23 | C24 | N27 | H23 | 40.9° | 140.3° |
| C20 | C21 | C26 | C25 | 179.9° | 179.8° |
| C21 | C20 | C19 | H9 | 7.5° | 59.9° |
| C21 | C20 | C19 | H10 | 112.0° | 60.0° |
| C21 | C20 | H11 | H12 | 119.6° | 120.0° |
| C20 | C21 | C22 | H13 | 0.1° | 0.1° |
| C20 | C21 | C26 | H16 | 0.1° | 0.0° |
| C21 | C26 | C25 | C24 | 0.7° | 0.4° |
| C21 | C26 | C25 | H16 | 180.0° | 179.8° |
| C26 | C21 | C20 | H11 | 88.7° | 30.0° |
| C26 | C21 | C20 | H12 | 31.0° | 150.0° |
| C26 | C21 | C22 | H13 | 179.5° | 179.8° |
| C21 | C26 | C25 | H15 | 179.3° | 179.7° |
| C33 | C28 | N27 | C24 | 158.9° | 173.9° |
| C28 | C33 | C34 | C35 | 179.2° | 180.0° |
| C33 | C28 | N27 | N29 | 180.0° | 179.9° |
| C28 | C33 | C34 | H17 | 0.7° | 0.0° |
| C33 | C28 | N27 | H23 | 21.1° | 6.1° |
| C33 | C28 | N29 | H24 | 179.9° | 173.8° |
| C33 | C34 | C35 | H17 | 180.0° | 180.0° |
| C34 | C33 | C28 | N27 | 93.4° | 180.0° |
| C34 | C33 | C28 | N29 | 86.6° | 0.1° |
| C33 | C34 | C35 | H18 | 179.6° | 180.0° |
| C24 | N27 | C28 | H23 | 180.0° | 180.0° |
| C24 | N27 | C28 | N29 | 21.1° | 6.1° |
| N27 | C24 | C25 | C26 | 179.9° | 179.8° |
| N27 | C24 | C23 | H14 | 0.0° | 0.0° |
| N27 | C24 | C25 | H15 | 0.1° | 0.1° |
| C25 | C24 | N27 | C28 | 41.8° | 140.3° |
| C24 | C25 | C26 | H15 | 180.0° | 179.9° |
| C25 | C24 | C23 | H14 | 179.1° | 180.0° |
| C24 | C25 | C26 | H16 | 179.2° | 179.8° |
| C25 | C24 | N27 | H23 | 138.2° | 39.8° |
| N27 | C28 | N29 | H24 | 0.0° | 6.3° |
| N29 | C28 | N27 | H23 | 158.9° | 174.0° |
| H1 | C04 | C05 | H2 | 0.2° | 0.3° |
| H3 | C12 | C13 | H4 | 2.5° | 0.0° |
| H4 | C13 | C14 | H5 | 1.4° | 0.0° |
| H7 | C17 | N18 | H21 | 134.8° | 176.0° |
| H8 | C17 | N18 | H21 | 104.6° | 63.9° |
| H9 | C19 | C20 | H11 | 127.6° | 60.0° |
| H9 | C19 | C20 | H12 | 112.7° | 180.0° |
| H9 | C19 | N18 | H21 | 171.0° | 63.9° |
| H10 | C19 | C20 | H11 | 8.1° | 180.0° |
| H10 | C19 | C20 | H12 | 127.8° | 60.1° |
| H10 | C19 | N18 | H21 | 51.5° | 176.1° |
| H13 | C22 | C23 | H14 | 0.7° | 0.1° |
| H15 | C25 | C26 | H16 | 0.7° | 0.1° |
| H17 | C34 | C35 | H18 | 0.4° | 0.0° |
