BY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C09 | N01 | sing | 1.47Å | 1.47Å | |
| C07 | N01 | sing | 1.47Å | 1.49Å | |
| C07 | C06 | sing | 1.51Å | 1.55Å | |
| N01 | C10 | sing | 1.47Å | 1.46Å | |
| O02 | C01 | sing | 1.36Å | 1.40Å | |
| C06 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | O01 | sing | 1.36Å | 1.42Å | |
| O03 | C11 | doub | 1.22Å | 1.19Å | |
| O01 | C11 | sing | 1.35Å | 1.42Å | |
| C11 | N02 | sing | 1.35Å | 1.45Å | |
| N02 | C12 | sing | 1.46Å | 1.44Å | |
| N02 | C14 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.08Å | 1.08Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| O02 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | N01 | 111.5° | 109.5° |
| C08 | C07 | C06 | 113.8° | 109.4° |
| C08 | C07 | H15 | 105.2° | 109.5° |
| C07 | C08 | H16 | 109.5° | 109.5° |
| C07 | C08 | H17 | 109.5° | 109.5° |
| C07 | C08 | H18 | 109.4° | 109.5° |
| C09 | N01 | C07 | 113.7° | 111.0° |
| C09 | N01 | C10 | 110.8° | 111.0° |
| N01 | C09 | H19 | 109.5° | 109.5° |
| N01 | C09 | H20 | 109.5° | 109.4° |
| N01 | C09 | H21 | 109.5° | 109.5° |
| N01 | C07 | C06 | 114.6° | 109.5° |
| C07 | N01 | C10 | 118.2° | 111.0° |
| N01 | C07 | H15 | 105.7° | 109.5° |
| C07 | C06 | C01 | 124.6° | 120.0° |
| C07 | C06 | C05 | 117.0° | 120.0° |
| C06 | C07 | H15 | 105.0° | 109.5° |
| N01 | C10 | H1 | 109.5° | 109.5° |
| N01 | C10 | H2 | 109.5° | 109.5° |
| N01 | C10 | H3 | 109.5° | 109.5° |
| O02 | C01 | C06 | 121.4° | 120.0° |
| O02 | C01 | C02 | 118.0° | 120.0° |
| C01 | O02 | H23 | 109.5° | 113.9° |
| C01 | C06 | C05 | 118.4° | 120.0° |
| C06 | C01 | C02 | 120.5° | 120.0° |
| C06 | C05 | C04 | 121.6° | 120.0° |
| C06 | C05 | H14 | 119.2° | 119.9° |
| C01 | C02 | C03 | 120.3° | 120.0° |
| C01 | C02 | H12 | 119.9° | 120.0° |
| C05 | C04 | C03 | 119.2° | 120.0° |
| C05 | C04 | O01 | 119.2° | 119.9° |
| C04 | C05 | H14 | 119.2° | 120.1° |
| C02 | C03 | C04 | 120.0° | 120.0° |
| C03 | C02 | H12 | 119.8° | 120.0° |
| C02 | C03 | H13 | 120.0° | 120.0° |
| C03 | C04 | O01 | 121.6° | 120.1° |
| C04 | C03 | H13 | 120.0° | 120.0° |
| C04 | O01 | C11 | 114.9° | 117.0° |
| O03 | C11 | O01 | 122.5° | 120.0° |
| O03 | C11 | N02 | 117.5° | 120.0° |
| O01 | C11 | N02 | 120.0° | 120.0° |
| C11 | N02 | C12 | 117.1° | 120.0° |
| C11 | N02 | C14 | 120.2° | 120.0° |
| C12 | N02 | C14 | 120.8° | 120.0° |
| N02 | C12 | C13 | 107.8° | 109.5° |
| N02 | C12 | H4 | 109.9° | 109.5° |
| N02 | C12 | H5 | 109.9° | 109.5° |
| N02 | C14 | H9 | 109.5° | 109.5° |
| N02 | C14 | H10 | 109.5° | 109.5° |
| N02 | C14 | H11 | 109.5° | 109.5° |
| C13 | C12 | H4 | 109.9° | 109.5° |
| C13 | C12 | H5 | 109.9° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.4° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.4° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.4° | 109.4° |
| H16 | C08 | H18 | 109.5° | 109.4° |
| H17 | C08 | H18 | 109.5° | 109.5° |
| H19 | C09 | H20 | 109.5° | 109.5° |
| H19 | C09 | H21 | 109.5° | 109.5° |
| H20 | C09 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | N01 | C09 | 34.8° | 176.0° |
| C08 | C07 | N01 | C06 | 131.1° | 120.0° |
| C08 | C07 | N01 | H15 | 113.8° | 120.0° |
| C08 | C07 | C06 | H15 | 114.5° | 120.0° |
| C08 | C07 | N01 | C10 | 97.6° | 60.0° |
| C08 | C07 | C06 | C01 | 53.4° | 85.0° |
| C08 | C07 | C06 | C05 | 126.8° | 95.0° |
| C07 | C08 | H16 | H17 | 120.0° | 120.0° |
| C07 | C08 | H16 | H18 | 120.0° | 120.0° |
| C07 | C08 | H17 | H18 | 120.0° | 120.1° |
| C09 | N01 | C07 | C10 | 132.4° | 123.9° |
| C09 | N01 | C07 | C06 | 165.9° | 56.0° |
| C09 | N01 | C10 | H1 | 180.0° | 176.1° |
| C09 | N01 | C10 | H2 | 60.0° | 56.1° |
| C09 | N01 | C10 | H3 | 60.0° | 64.0° |
| C09 | N01 | C07 | H15 | 79.0° | 64.0° |
| N01 | C09 | H19 | H20 | 120.0° | 120.0° |
| N01 | C09 | H19 | H21 | 120.0° | 120.0° |
| N01 | C09 | H20 | H21 | 120.0° | 120.0° |
| N01 | C07 | C06 | H15 | 115.5° | 120.0° |
| N01 | C07 | C06 | C01 | 76.6° | 155.0° |
| N01 | C07 | C06 | C05 | 103.2° | 25.0° |
| C07 | N01 | C10 | H1 | 46.3° | 60.0° |
| C07 | N01 | C10 | H2 | 166.3° | 180.0° |
| C07 | N01 | C10 | H3 | 73.7° | 60.0° |
| N01 | C07 | C08 | H16 | 180.0° | 60.0° |
| N01 | C07 | C08 | H17 | 60.0° | 180.0° |
| N01 | C07 | C08 | H18 | 60.0° | 60.0° |
| C07 | N01 | C09 | H19 | 180.0° | 60.0° |
| C07 | N01 | C09 | H20 | 60.0° | 180.0° |
| C07 | N01 | C09 | H21 | 60.0° | 60.0° |
| C06 | C07 | N01 | C10 | 33.5° | 180.0° |
| C07 | C06 | C01 | O02 | 0.3° | 0.3° |
| C07 | C06 | C01 | C05 | 179.8° | 180.0° |
| C07 | C06 | C01 | C02 | 179.3° | 179.9° |
| C07 | C06 | C05 | C04 | 179.4° | 180.0° |
| C07 | C06 | C05 | H14 | 0.6° | 0.1° |
| C06 | C07 | C08 | H16 | 48.5° | 180.0° |
| C06 | C07 | C08 | H17 | 71.5° | 60.0° |
| C06 | C07 | C08 | H18 | 168.5° | 60.0° |
| N01 | C10 | H1 | H2 | 120.0° | 120.0° |
| N01 | C10 | H1 | H3 | 120.0° | 120.0° |
| N01 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | N01 | C07 | H15 | 148.6° | 60.0° |
| C10 | N01 | C09 | H19 | 44.1° | 64.0° |
| C10 | N01 | C09 | H20 | 164.1° | 56.1° |
| C10 | N01 | C09 | H21 | 75.9° | 176.1° |
| O02 | C01 | C06 | C02 | 179.6° | 179.6° |
| O02 | C01 | C06 | C05 | 179.9° | 179.7° |
| O02 | C01 | C02 | C03 | 179.6° | 179.7° |
| O02 | C01 | C02 | H12 | 0.4° | 0.4° |
| C01 | C06 | C05 | C04 | 0.4° | 0.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C06 | C01 | C02 | H12 | 180.0° | 180.0° |
| C01 | C06 | C05 | H14 | 179.6° | 180.0° |
| C01 | C06 | C07 | H15 | 167.9° | 35.0° |
| C06 | C01 | O02 | H23 | 180.0° | 90.3° |
| C05 | C06 | C01 | C02 | 0.5° | 0.0° |
| C06 | C05 | C04 | H14 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | O01 | 179.9° | 180.0° |
| C05 | C06 | C07 | H15 | 12.3° | 145.0° |
| C01 | C02 | C03 | H12 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.6° | 0.0° |
| C01 | C02 | C03 | H13 | 179.4° | 179.9° |
| C02 | C01 | O02 | H23 | 0.3° | 90.0° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C05 | C04 | C03 | O01 | 179.7° | 180.0° |
| C05 | C04 | O01 | C11 | 125.7° | 77.1° |
| C05 | C04 | C03 | H13 | 179.4° | 180.0° |
| C02 | C03 | C04 | H13 | 180.0° | 180.0° |
| C02 | C03 | C04 | O01 | 179.7° | 180.0° |
| C03 | C04 | O01 | C11 | 54.5° | 102.9° |
| C04 | C03 | C02 | H12 | 179.4° | 180.0° |
| C03 | C04 | C05 | H14 | 179.9° | 180.0° |
| C04 | O01 | C11 | O03 | 0.7° | 5.0° |
| C04 | O01 | C11 | N02 | 179.7° | 175.0° |
| O01 | C04 | C03 | H13 | 0.4° | 0.0° |
| O01 | C04 | C05 | H14 | 0.1° | 0.0° |
| O03 | C11 | O01 | N02 | 179.6° | 180.0° |
| O03 | C11 | N02 | C12 | 163.7° | 0.0° |
| O03 | C11 | N02 | C14 | 32.0° | 180.0° |
| O01 | C11 | N02 | C12 | 15.9° | 180.0° |
| O01 | C11 | N02 | C14 | 148.4° | 0.0° |
| C11 | N02 | C12 | C14 | 164.2° | 180.0° |
| C11 | N02 | C12 | C13 | 86.3° | 90.0° |
| C11 | N02 | C12 | H4 | 154.0° | 30.0° |
| C11 | N02 | C12 | H5 | 33.5° | 150.0° |
| C11 | N02 | C14 | H9 | 180.0° | 90.0° |
| C11 | N02 | C14 | H10 | 60.0° | 150.0° |
| C11 | N02 | C14 | H11 | 60.0° | 30.0° |
| N02 | C12 | C13 | H4 | 119.7° | 120.0° |
| N02 | C12 | C13 | H5 | 119.8° | 120.0° |
| N02 | C12 | H4 | H5 | 120.8° | 120.0° |
| N02 | C12 | C13 | H6 | 180.0° | 60.0° |
| N02 | C12 | C13 | H7 | 60.0° | 60.0° |
| N02 | C12 | C13 | H8 | 60.0° | 180.0° |
| C12 | N02 | C14 | H9 | 16.3° | 90.0° |
| C12 | N02 | C14 | H10 | 103.7° | 30.0° |
| C12 | N02 | C14 | H11 | 136.3° | 150.0° |
| C14 | N02 | C12 | C13 | 77.9° | 90.0° |
| C14 | N02 | C12 | H4 | 41.8° | 150.0° |
| C14 | N02 | C12 | H5 | 162.3° | 30.0° |
| N02 | C14 | H9 | H10 | 120.0° | 120.0° |
| N02 | C14 | H9 | H11 | 120.0° | 120.0° |
| N02 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C12 | H4 | H5 | 120.8° | 120.0° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H8 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C12 | C13 | H6 | 60.3° | 60.0° |
| H4 | C12 | C13 | H7 | 179.7° | 180.0° |
| H4 | C12 | C13 | H8 | 59.7° | 60.0° |
| H5 | C12 | C13 | H6 | 60.2° | 180.0° |
| H5 | C12 | C13 | H7 | 59.8° | 60.0° |
| H5 | C12 | C13 | H8 | 179.8° | 60.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H12 | C02 | C03 | H13 | 0.6° | 0.0° |
| H15 | C07 | C08 | H16 | 65.9° | 60.0° |
| H15 | C07 | C08 | H17 | 174.1° | 60.0° |
| H15 | C07 | C08 | H18 | 54.1° | 180.0° |
| H16 | C08 | H17 | H18 | 120.0° | 119.9° |
| H19 | C09 | H20 | H21 | 120.0° | 120.0° |
