BYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| C09 | C11 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C16 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N20 | C19 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| N01 | C02 | doub | 1.32Å | 1.35Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| N02 | H1 | sing | 0.97Å | 1.00Å | |
| N02 | H2 | sing | 0.97Å | 1.00Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| N20 | H22 | sing | 1.01Å | 1.00Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C19 | 108.7° | 111.0° |
| C21 | N20 | H22 | 109.7° | 111.0° |
| N20 | C21 | H24 | 109.5° | 109.5° |
| N20 | C21 | H25 | 109.4° | 109.5° |
| N20 | C21 | H26 | 109.5° | 109.4° |
| C11 | C09 | C08 | 108.6° | 109.5° |
| C09 | C11 | C16 | 121.0° | 120.0° |
| C09 | C11 | C12 | 118.1° | 120.0° |
| C11 | C09 | H10 | 109.7° | 109.4° |
| C11 | C09 | H11 | 109.7° | 109.5° |
| C09 | C08 | C06 | 115.1° | 109.5° |
| C09 | C08 | H8 | 108.0° | 109.4° |
| C09 | C08 | H9 | 108.0° | 109.5° |
| C08 | C09 | H10 | 109.7° | 109.5° |
| C08 | C09 | H11 | 109.7° | 109.5° |
| C11 | C16 | C15 | 119.6° | 120.0° |
| C16 | C11 | C12 | 120.9° | 120.0° |
| C11 | C16 | H12 | 120.2° | 120.0° |
| C16 | C15 | C17 | 121.4° | 120.0° |
| C16 | C15 | C14 | 119.2° | 120.0° |
| C15 | C16 | H12 | 120.2° | 120.0° |
| C15 | C17 | C18 | 110.0° | 109.5° |
| C17 | C15 | C14 | 119.3° | 120.0° |
| C15 | C17 | H16 | 109.3° | 109.4° |
| C15 | C17 | H17 | 109.3° | 109.5° |
| C17 | C18 | C19 | 111.9° | 109.5° |
| C18 | C17 | H16 | 109.3° | 109.5° |
| C18 | C17 | H17 | 109.3° | 109.5° |
| C17 | C18 | H18 | 108.9° | 109.4° |
| C17 | C18 | H19 | 108.9° | 109.5° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C11 | C12 | H13 | 120.4° | 120.0° |
| N20 | C19 | C18 | 111.4° | 109.5° |
| N20 | C19 | H20 | 109.0° | 109.5° |
| N20 | C19 | H21 | 109.0° | 109.4° |
| C19 | N20 | H22 | 109.7° | 111.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C15 | C14 | H15 | 119.5° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C12 | H13 | 120.3° | 120.0° |
| C12 | C13 | H14 | 120.0° | 120.0° |
| C14 | C13 | H14 | 120.0° | 120.0° |
| C13 | C14 | H15 | 119.5° | 120.0° |
| C19 | C18 | H18 | 108.9° | 109.5° |
| C19 | C18 | H19 | 108.9° | 109.5° |
| C18 | C19 | H20 | 109.0° | 109.5° |
| C18 | C19 | H21 | 109.0° | 109.5° |
| N02 | C02 | N01 | 118.5° | 119.8° |
| N02 | C02 | C03 | 120.8° | 119.7° |
| C02 | N02 | H1 | 109.5° | 120.1° |
| C02 | N02 | H2 | 109.5° | 120.0° |
| C02 | N01 | C06 | 122.4° | 121.7° |
| N01 | C02 | C03 | 120.7° | 120.5° |
| N01 | C06 | C08 | 119.3° | 119.6° |
| N01 | C06 | C05 | 118.8° | 120.8° |
| C08 | C06 | C05 | 121.8° | 119.6° |
| C06 | C08 | H8 | 108.0° | 109.5° |
| C06 | C08 | H9 | 108.0° | 109.5° |
| C02 | C03 | C04 | 118.4° | 119.1° |
| C02 | C03 | H3 | 120.8° | 120.5° |
| C06 | C05 | C04 | 120.1° | 119.3° |
| C06 | C05 | H4 | 119.9° | 120.3° |
| C03 | C04 | C05 | 119.5° | 118.5° |
| C03 | C04 | C07 | 120.0° | 120.8° |
| C04 | C03 | H3 | 120.8° | 120.4° |
| C05 | C04 | C07 | 120.6° | 120.7° |
| C04 | C05 | H4 | 120.0° | 120.4° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| C04 | C07 | H6 | 109.4° | 109.5° |
| C04 | C07 | H7 | 109.5° | 109.5° |
| H1 | N02 | H2 | 109.4° | 120.0° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H5 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.4° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.5° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H24 | C21 | H26 | 109.5° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C19 | H22 | 119.9° | 124.0° |
| C21 | N20 | C19 | C18 | 155.9° | 180.0° |
| C21 | N20 | C19 | H20 | 83.8° | 60.0° |
| C21 | N20 | C19 | H21 | 35.6° | 60.0° |
| N20 | C21 | H24 | H25 | 120.0° | 120.0° |
| N20 | C21 | H24 | H26 | 120.0° | 119.9° |
| N20 | C21 | H25 | H26 | 120.0° | 119.9° |
| C11 | C09 | C08 | H10 | 119.9° | 120.0° |
| C11 | C09 | C08 | H11 | 119.9° | 120.1° |
| C09 | C11 | C16 | C12 | 179.4° | 179.6° |
| C09 | C11 | C16 | C15 | 179.4° | 180.0° |
| C09 | C11 | C12 | C13 | 178.9° | 180.0° |
| C11 | C09 | C08 | C06 | 88.5° | 180.0° |
| C11 | C09 | C08 | H8 | 150.7° | 60.0° |
| C11 | C09 | C08 | H9 | 32.4° | 59.9° |
| C11 | C09 | H10 | H11 | 120.4° | 120.0° |
| C09 | C11 | C16 | H12 | 0.6° | 0.1° |
| C09 | C11 | C12 | H13 | 1.2° | 0.1° |
| C08 | C09 | C11 | C16 | 109.0° | 89.7° |
| C08 | C09 | C11 | C12 | 70.4° | 89.9° |
| C09 | C08 | C06 | N01 | 74.2° | 55.0° |
| C09 | C08 | C06 | H8 | 120.8° | 120.0° |
| C09 | C08 | C06 | H9 | 120.8° | 120.0° |
| C09 | C08 | C06 | C05 | 109.3° | 124.5° |
| C09 | C08 | H8 | H9 | 117.4° | 119.9° |
| C08 | C09 | H10 | H11 | 120.4° | 120.0° |
| C11 | C16 | C15 | H12 | 180.0° | 179.9° |
| C11 | C16 | C15 | C17 | 179.8° | 179.9° |
| C11 | C16 | C15 | C14 | 0.8° | 0.0° |
| C16 | C11 | C12 | C13 | 0.5° | 0.3° |
| C16 | C11 | C09 | H10 | 131.1° | 150.3° |
| C16 | C11 | C09 | H11 | 10.8° | 30.4° |
| C16 | C11 | C12 | H13 | 179.4° | 179.7° |
| C16 | C15 | C17 | C14 | 178.9° | 179.9° |
| C16 | C15 | C17 | C18 | 147.0° | 90.0° |
| C15 | C16 | C11 | C12 | 0.0° | 0.3° |
| C16 | C15 | C14 | C13 | 1.1° | 0.3° |
| C16 | C15 | C14 | H15 | 178.9° | 179.9° |
| C16 | C15 | C17 | H16 | 26.9° | 150.0° |
| C16 | C15 | C17 | H17 | 93.0° | 30.0° |
| C15 | C17 | C18 | H16 | 120.1° | 120.0° |
| C15 | C17 | C18 | H17 | 120.1° | 120.0° |
| C17 | C15 | C14 | C13 | 180.0° | 179.7° |
| C15 | C17 | C18 | C19 | 152.5° | 180.0° |
| C17 | C15 | C16 | H12 | 0.3° | 0.0° |
| C17 | C15 | C14 | H15 | 0.0° | 0.1° |
| C15 | C17 | H16 | H17 | 119.8° | 120.0° |
| C15 | C17 | C18 | H18 | 32.1° | 60.0° |
| C15 | C17 | C18 | H19 | 87.1° | 59.9° |
| C17 | C18 | C19 | N20 | 47.5° | 180.0° |
| C18 | C17 | C15 | C14 | 32.0° | 90.0° |
| C17 | C18 | C19 | H18 | 120.4° | 120.0° |
| C17 | C18 | C19 | H19 | 120.4° | 120.0° |
| C18 | C17 | H16 | H17 | 119.7° | 120.1° |
| C17 | C18 | H18 | H19 | 118.9° | 120.0° |
| C17 | C18 | C19 | H20 | 167.8° | 60.0° |
| C17 | C18 | C19 | H21 | 72.8° | 60.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C09 | H10 | 49.5° | 30.1° |
| C12 | C11 | C09 | H11 | 169.8° | 150.0° |
| C12 | C11 | C16 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H14 | 179.7° | 179.9° |
| N20 | C19 | C18 | H20 | 120.3° | 120.0° |
| N20 | C19 | C18 | H21 | 120.3° | 119.9° |
| N20 | C19 | C18 | H18 | 167.9° | 60.0° |
| N20 | C19 | C18 | H19 | 72.9° | 60.0° |
| N20 | C19 | H20 | H21 | 119.1° | 120.0° |
| C19 | N20 | C21 | H24 | 180.0° | 60.0° |
| C19 | N20 | C21 | H25 | 60.0° | 180.0° |
| C19 | N20 | C21 | H26 | 60.0° | 60.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.3° |
| C15 | C14 | C13 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | H12 | 179.2° | 179.9° |
| C15 | C14 | C13 | H14 | 179.5° | 179.7° |
| C14 | C15 | C17 | H16 | 152.1° | 29.9° |
| C14 | C15 | C17 | H17 | 88.1° | 149.9° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | H15 | 179.5° | 179.9° |
| C14 | C13 | C12 | H13 | 179.7° | 179.9° |
| C19 | C18 | C17 | H16 | 87.4° | 60.0° |
| C19 | C18 | C17 | H17 | 32.4° | 60.0° |
| C19 | C18 | H18 | H19 | 118.9° | 120.1° |
| C18 | C19 | H20 | H21 | 119.1° | 120.0° |
| C18 | C19 | N20 | H22 | 36.0° | 56.0° |
| N02 | C02 | N01 | C03 | 179.4° | 179.7° |
| N02 | C02 | N01 | C06 | 179.7° | 179.7° |
| N02 | C02 | C03 | C04 | 179.6° | 180.0° |
| C02 | N02 | H1 | H2 | 120.0° | 179.8° |
| N02 | C02 | C03 | H3 | 0.4° | 0.0° |
| C02 | N01 | C06 | C08 | 177.5° | 180.0° |
| C02 | N01 | C06 | C05 | 0.9° | 0.6° |
| N01 | C02 | C03 | C04 | 0.2° | 0.3° |
| N01 | C02 | N02 | H1 | 0.0° | 179.7° |
| N01 | C02 | N02 | H2 | 120.0° | 0.5° |
| N01 | C02 | C03 | H3 | 179.8° | 179.8° |
| N01 | C06 | C08 | C05 | 176.5° | 179.4° |
| C06 | N01 | C02 | C03 | 0.3° | 0.6° |
| N01 | C06 | C05 | C04 | 1.3° | 0.3° |
| N01 | C06 | C05 | H4 | 178.7° | 179.8° |
| N01 | C06 | C08 | H8 | 46.6° | 65.0° |
| N01 | C06 | C08 | H9 | 164.9° | 175.0° |
| C08 | C06 | C05 | C04 | 177.8° | 179.7° |
| C08 | C06 | C05 | H4 | 2.2° | 0.3° |
| C06 | C08 | H8 | H9 | 117.4° | 120.0° |
| C06 | C08 | C09 | H10 | 31.4° | 60.0° |
| C06 | C08 | C09 | H11 | 151.7° | 60.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.6° | 0.1° |
| C02 | C03 | C04 | C07 | 179.5° | 180.0° |
| C03 | C02 | N02 | H1 | 179.4° | 0.0° |
| C03 | C02 | N02 | H2 | 59.4° | 179.7° |
| C06 | C05 | C04 | C03 | 1.2° | 0.1° |
| C06 | C05 | C04 | H4 | 180.0° | 179.9° |
| C06 | C05 | C04 | C07 | 178.9° | 180.0° |
| C05 | C06 | C08 | H8 | 129.9° | 115.5° |
| C05 | C06 | C08 | H9 | 11.6° | 4.5° |
| C03 | C04 | C05 | C07 | 179.9° | 179.9° |
| C03 | C04 | C05 | H4 | 178.8° | 180.0° |
| C03 | C04 | C07 | H5 | 90.0° | 90.0° |
| C03 | C04 | C07 | H6 | 150.1° | 150.0° |
| C03 | C04 | C07 | H7 | 30.0° | 30.1° |
| C05 | C04 | C03 | H3 | 179.4° | 180.0° |
| C05 | C04 | C07 | H5 | 90.0° | 90.0° |
| C05 | C04 | C07 | H6 | 30.0° | 30.0° |
| C05 | C04 | C07 | H7 | 150.0° | 150.0° |
| C07 | C04 | C03 | H3 | 0.6° | 0.1° |
| C07 | C04 | C05 | H4 | 1.1° | 0.1° |
| C04 | C07 | H5 | H6 | 120.0° | 120.0° |
| C04 | C07 | H5 | H7 | 120.0° | 120.0° |
| C04 | C07 | H6 | H7 | 120.0° | 120.0° |
| H5 | C07 | H6 | H7 | 120.0° | 119.9° |
| H8 | C08 | C09 | H10 | 89.4° | 179.9° |
| H8 | C08 | C09 | H11 | 30.8° | 60.1° |
| H9 | C08 | C09 | H10 | 152.2° | 60.0° |
| H9 | C08 | C09 | H11 | 87.5° | 180.0° |
| H13 | C12 | C13 | H14 | 0.3° | 0.0° |
| H14 | C13 | C14 | H15 | 0.5° | 0.1° |
| H16 | C17 | C18 | H18 | 152.2° | 180.0° |
| H16 | C17 | C18 | H19 | 33.0° | 60.0° |
| H17 | C17 | C18 | H18 | 88.0° | 60.0° |
| H17 | C17 | C18 | H19 | 152.8° | 179.9° |
| H18 | C18 | C19 | H20 | 71.8° | 180.0° |
| H18 | C18 | C19 | H21 | 47.6° | 59.9° |
| H19 | C18 | C19 | H20 | 47.4° | 60.0° |
| H19 | C18 | C19 | H21 | 166.8° | 179.9° |
| H20 | C19 | N20 | H22 | 156.3° | 64.0° |
| H21 | C19 | N20 | H22 | 84.3° | 176.0° |
| H22 | N20 | C21 | H24 | 60.1° | 176.0° |
| H22 | N20 | C21 | H25 | 59.9° | 56.0° |
| H22 | N20 | C21 | H26 | 179.9° | 64.0° |
| H24 | C21 | H25 | H26 | 120.0° | 120.0° |
