A1D6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | C04 | sing | 1.53Å | 1.55Å | |
| C02 | C05 | sing | 1.51Å | 1.55Å | |
| C05 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C11 | sing | 1.47Å | 1.54Å | |
| C11 | C12 | doub | 1.35Å | 1.32Å | |
| C12 | C13 | sing | 1.46Å | 1.53Å | |
| O14 | C13 | doub | 1.22Å | 1.18Å | |
| C13 | N15 | sing | 1.35Å | 1.46Å | |
| N15 | C16 | sing | 1.40Å | 1.46Å | |
| C21 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O22 | sing | 1.36Å | 1.43Å | |
| C18 | O25 | sing | 1.36Å | 1.42Å | |
| O22 | C23 | sing | 1.43Å | 1.40Å | |
| O25 | C24 | sing | 1.43Å | 1.39Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| N15 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 109.5° | 109.5° |
| C03 | C02 | C04 | 110.2° | 109.5° |
| C03 | C02 | C05 | 109.0° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.4° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C01 | C02 | C04 | 110.1° | 109.5° |
| C01 | C02 | C05 | 108.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C04 | C02 | C05 | 109.6° | 109.4° |
| C02 | C04 | H7 | 109.5° | 109.4° |
| C02 | C04 | H8 | 109.4° | 109.5° |
| C02 | C04 | H9 | 109.5° | 109.5° |
| C02 | C05 | C10 | 118.6° | 119.8° |
| C02 | C05 | C06 | 120.8° | 119.9° |
| C10 | C05 | C06 | 120.6° | 120.3° |
| C05 | C10 | C09 | 119.1° | 120.2° |
| C05 | C10 | H13 | 120.4° | 119.9° |
| C05 | C06 | C07 | 120.4° | 120.2° |
| C05 | C06 | H10 | 119.8° | 119.9° |
| C10 | C09 | C08 | 120.5° | 119.8° |
| C10 | C09 | H12 | 119.8° | 120.1° |
| C09 | C10 | H13 | 120.5° | 119.9° |
| C06 | C07 | C08 | 118.9° | 119.8° |
| C07 | C06 | H10 | 119.8° | 119.9° |
| C06 | C07 | H11 | 120.5° | 120.1° |
| C09 | C08 | C07 | 120.5° | 119.7° |
| C09 | C08 | C11 | 117.6° | 120.2° |
| C08 | C09 | H12 | 119.7° | 120.1° |
| C07 | C08 | C11 | 121.9° | 120.1° |
| C08 | C07 | H11 | 120.5° | 120.1° |
| C08 | C11 | C12 | 115.8° | 120.0° |
| C08 | C11 | H14 | 122.1° | 120.0° |
| C11 | C12 | C13 | 155.3° | 120.0° |
| C12 | C11 | H14 | 122.1° | 120.0° |
| C11 | C12 | H23 | 102.3° | 120.0° |
| C12 | C13 | O14 | 118.7° | 120.0° |
| C12 | C13 | N15 | 117.3° | 120.0° |
| C13 | C12 | H23 | 102.4° | 120.0° |
| O14 | C13 | N15 | 124.0° | 120.0° |
| C13 | N15 | C16 | 126.1° | 120.0° |
| C13 | N15 | H22 | 116.9° | 120.0° |
| N15 | C16 | C21 | 122.4° | 120.0° |
| N15 | C16 | C17 | 117.9° | 120.0° |
| C16 | N15 | H22 | 117.0° | 120.0° |
| C16 | C21 | C20 | 120.8° | 120.0° |
| C21 | C16 | C17 | 119.7° | 120.0° |
| C16 | C21 | H17 | 119.6° | 120.0° |
| C21 | C20 | C19 | 119.2° | 120.2° |
| C21 | C20 | H16 | 120.4° | 119.9° |
| C20 | C21 | H17 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H15 | 120.2° | 120.0° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C20 | C19 | O22 | 118.0° | 119.3° |
| C19 | C20 | H16 | 120.4° | 119.9° |
| C17 | C18 | C19 | 120.6° | 119.9° |
| C17 | C18 | O25 | 119.4° | 119.3° |
| C18 | C17 | H15 | 120.2° | 120.0° |
| C18 | C19 | O22 | 121.9° | 120.7° |
| C19 | C18 | O25 | 120.0° | 120.8° |
| C19 | O22 | C23 | 115.7° | 116.7° |
| C18 | O25 | C24 | 110.2° | 116.7° |
| O22 | C23 | C24 | 114.6° | 108.2° |
| O22 | C23 | H18 | 108.2° | 109.7° |
| O22 | C23 | H19 | 108.2° | 109.8° |
| O25 | C24 | C23 | 111.5° | 108.3° |
| O25 | C24 | H20 | 109.0° | 109.7° |
| O25 | C24 | H21 | 109.0° | 109.7° |
| C24 | C23 | H18 | 108.2° | 109.7° |
| C24 | C23 | H19 | 108.2° | 109.7° |
| C23 | C24 | H20 | 109.0° | 109.8° |
| C23 | C24 | H21 | 109.0° | 109.7° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C03 | H5 | 109.5° | 109.4° |
| H4 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.4° | 109.4° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.5° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.7° |
| H20 | C24 | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | C04 | 121.4° | 120.0° |
| C03 | C02 | C01 | C05 | 118.7° | 120.0° |
| C03 | C02 | C04 | C05 | 119.9° | 120.0° |
| C03 | C02 | C05 | C10 | 30.5° | 60.0° |
| C03 | C02 | C05 | C06 | 150.2° | 120.3° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C03 | C02 | C04 | H7 | 180.0° | 180.0° |
| C03 | C02 | C04 | H8 | 60.0° | 60.0° |
| C03 | C02 | C04 | H9 | 60.0° | 60.1° |
| C01 | C02 | C04 | C05 | 119.2° | 120.0° |
| C01 | C02 | C05 | C10 | 88.6° | 60.0° |
| C01 | C02 | C05 | C06 | 90.7° | 119.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 180.0° | 60.0° |
| C01 | C02 | C03 | H5 | 60.0° | 180.0° |
| C01 | C02 | C03 | H6 | 60.0° | 60.0° |
| C01 | C02 | C04 | H7 | 59.1° | 60.0° |
| C01 | C02 | C04 | H8 | 60.9° | 180.0° |
| C01 | C02 | C04 | H9 | 179.1° | 59.9° |
| C04 | C02 | C05 | C10 | 151.2° | 180.0° |
| C04 | C02 | C05 | C06 | 29.5° | 0.3° |
| C04 | C02 | C01 | H1 | 58.6° | 60.0° |
| C04 | C02 | C01 | H2 | 178.6° | 180.0° |
| C04 | C02 | C01 | H3 | 61.3° | 60.0° |
| C04 | C02 | C03 | H4 | 58.7° | 60.0° |
| C04 | C02 | C03 | H5 | 61.3° | 60.0° |
| C04 | C02 | C03 | H6 | 178.7° | 180.0° |
| C02 | C04 | H7 | H8 | 120.0° | 120.0° |
| C02 | C04 | H7 | H9 | 120.0° | 119.9° |
| C02 | C04 | H8 | H9 | 120.0° | 120.0° |
| C02 | C05 | C10 | C06 | 179.3° | 179.7° |
| C02 | C05 | C10 | C09 | 179.7° | 179.8° |
| C02 | C05 | C06 | C07 | 179.6° | 179.9° |
| C05 | C02 | C01 | H1 | 61.2° | 180.0° |
| C05 | C02 | C01 | H2 | 58.7° | 60.0° |
| C05 | C02 | C01 | H3 | 178.8° | 60.0° |
| C05 | C02 | C03 | H4 | 61.6° | 180.0° |
| C05 | C02 | C03 | H5 | 178.4° | 60.0° |
| C05 | C02 | C03 | H6 | 58.4° | 60.0° |
| C05 | C02 | C04 | H7 | 60.1° | 60.1° |
| C05 | C02 | C04 | H8 | 179.9° | 59.9° |
| C05 | C02 | C04 | H9 | 59.9° | 180.0° |
| C02 | C05 | C06 | H10 | 0.4° | 0.0° |
| C02 | C05 | C10 | H13 | 0.3° | 0.1° |
| C05 | C10 | C09 | H13 | 180.0° | 179.7° |
| C10 | C05 | C06 | C07 | 0.3° | 0.2° |
| C05 | C10 | C09 | C08 | 0.1° | 0.6° |
| C10 | C05 | C06 | H10 | 179.7° | 179.7° |
| C05 | C10 | C09 | H12 | 179.9° | 179.7° |
| C06 | C05 | C10 | C09 | 0.4° | 0.5° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C05 | C06 | C07 | H11 | 179.7° | 180.0° |
| C06 | C05 | C10 | H13 | 179.6° | 179.7° |
| C10 | C09 | C08 | H12 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.6° | 0.3° |
| C10 | C09 | C08 | C11 | 179.1° | 179.8° |
| C06 | C07 | C08 | C09 | 0.7° | 0.0° |
| C06 | C07 | C08 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | C11 | 179.2° | 179.9° |
| C09 | C08 | C07 | C11 | 178.4° | 179.9° |
| C09 | C08 | C11 | C12 | 144.0° | 141.7° |
| C09 | C08 | C07 | H11 | 179.2° | 180.0° |
| C08 | C09 | C10 | H13 | 179.9° | 179.7° |
| C09 | C08 | C11 | H14 | 36.0° | 38.3° |
| C07 | C08 | C11 | C12 | 37.5° | 38.4° |
| C08 | C07 | C06 | H10 | 179.7° | 180.0° |
| C07 | C08 | C09 | H12 | 179.4° | 180.0° |
| C07 | C08 | C11 | H14 | 142.5° | 141.6° |
| C08 | C11 | C12 | H14 | 180.0° | 180.0° |
| C08 | C11 | C12 | C13 | 0.9° | 15.3° |
| C11 | C08 | C07 | H11 | 0.8° | 0.0° |
| C11 | C08 | C09 | H12 | 0.9° | 0.0° |
| C08 | C11 | C12 | H23 | 179.1° | 164.7° |
| C11 | C12 | C13 | H23 | 180.0° | 180.0° |
| C11 | C12 | C13 | O14 | 3.1° | 6.2° |
| C11 | C12 | C13 | N15 | 176.6° | 173.7° |
| C12 | C13 | O14 | N15 | 179.6° | 179.9° |
| C12 | C13 | N15 | C16 | 179.4° | 175.9° |
| C13 | C12 | C11 | H14 | 179.1° | 164.6° |
| C12 | C13 | N15 | H22 | 0.6° | 4.2° |
| O14 | C13 | N15 | C16 | 1.0° | 4.0° |
| O14 | C13 | N15 | H22 | 179.0° | 175.9° |
| O14 | C13 | C12 | H23 | 176.9° | 173.8° |
| C13 | N15 | C16 | H22 | 180.0° | 179.9° |
| C13 | N15 | C16 | C21 | 20.6° | 28.5° |
| C13 | N15 | C16 | C17 | 161.3° | 151.7° |
| N15 | C13 | C12 | H23 | 3.4° | 6.3° |
| N15 | C16 | C21 | C17 | 178.0° | 179.8° |
| N15 | C16 | C21 | C20 | 179.1° | 179.6° |
| N15 | C16 | C17 | C18 | 179.1° | 179.7° |
| N15 | C16 | C17 | H15 | 0.9° | 0.3° |
| N15 | C16 | C21 | H17 | 0.9° | 0.3° |
| C16 | C21 | C20 | H17 | 180.0° | 179.9° |
| C16 | C21 | C20 | C19 | 0.7° | 0.1° |
| C21 | C16 | C17 | C18 | 1.0° | 0.1° |
| C21 | C16 | C17 | H15 | 179.0° | 179.9° |
| C16 | C21 | C20 | H16 | 179.3° | 179.9° |
| C21 | C16 | N15 | H22 | 159.4° | 151.5° |
| C20 | C21 | C16 | C17 | 1.0° | 0.1° |
| C21 | C20 | C19 | H16 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | O22 | 179.9° | 179.8° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C16 | C17 | C18 | O25 | 179.9° | 179.9° |
| C17 | C16 | C21 | H17 | 179.0° | 180.0° |
| C17 | C16 | N15 | H22 | 18.6° | 28.2° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | O22 | 179.7° | 179.8° |
| C20 | C19 | C18 | O25 | 179.8° | 179.8° |
| C20 | C19 | O22 | C23 | 173.4° | 162.9° |
| C19 | C20 | C21 | H17 | 179.3° | 180.0° |
| C17 | C18 | C19 | O25 | 179.4° | 179.9° |
| C17 | C18 | C19 | O22 | 179.9° | 179.8° |
| C17 | C18 | O25 | C24 | 146.7° | 162.9° |
| C18 | C19 | O22 | C23 | 6.8° | 17.2° |
| C19 | C18 | O25 | C24 | 32.7° | 17.2° |
| C19 | C18 | C17 | H15 | 179.3° | 180.0° |
| C18 | C19 | C20 | H16 | 179.6° | 179.8° |
| O22 | C19 | C18 | O25 | 0.5° | 0.3° |
| C19 | O22 | C23 | C24 | 18.6° | 46.2° |
| O22 | C19 | C20 | H16 | 0.1° | 0.3° |
| C19 | O22 | C23 | H18 | 139.4° | 73.5° |
| C19 | O22 | C23 | H19 | 102.1° | 165.9° |
| C18 | O25 | C24 | C23 | 57.2° | 46.2° |
| O25 | C18 | C17 | H15 | 0.1° | 0.1° |
| C18 | O25 | C24 | H20 | 177.5° | 73.5° |
| C18 | O25 | C24 | H21 | 63.1° | 165.9° |
| O22 | C23 | C24 | O25 | 52.5° | 59.8° |
| O22 | C23 | C24 | H18 | 120.8° | 119.6° |
| O22 | C23 | C24 | H19 | 120.7° | 119.8° |
| O22 | C23 | H18 | H19 | 117.7° | 120.6° |
| O22 | C23 | C24 | H20 | 172.7° | 59.9° |
| O22 | C23 | C24 | H21 | 67.8° | 179.4° |
| O25 | C24 | C23 | H20 | 120.3° | 119.7° |
| O25 | C24 | C23 | H21 | 120.3° | 119.7° |
| O25 | C24 | C23 | H18 | 173.2° | 59.9° |
| O25 | C24 | C23 | H19 | 68.3° | 179.5° |
| O25 | C24 | H20 | H21 | 119.1° | 120.6° |
| C24 | C23 | H18 | H19 | 117.7° | 120.6° |
| C23 | C24 | H20 | H21 | 119.1° | 120.6° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H11 | 0.3° | 0.0° |
| H12 | C09 | C10 | H13 | 0.1° | 0.0° |
| H14 | C11 | C12 | H23 | 0.9° | 15.3° |
| H16 | C20 | C21 | H17 | 0.7° | 0.2° |
| H18 | C23 | C24 | H20 | 66.5° | 179.6° |
| H18 | C23 | C24 | H21 | 52.9° | 59.8° |
| H19 | C23 | C24 | H20 | 52.0° | 59.8° |
| H19 | C23 | C24 | H21 | 171.4° | 60.8° |
