JYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.37Å | 1.36Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C03 | N04 | sing | 1.35Å | 1.36Å | Aromatic |
| N01 | C05 | sing | 1.35Å | 1.38Å | Aromatic |
| N04 | C05 | doub | 1.30Å | 1.34Å | Aromatic |
| N01 | C06 | sing | 1.47Å | 1.45Å | |
| C03 | C07 | sing | 1.48Å | 1.50Å | |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C13 | sing | 1.51Å | 1.58Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | N15 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | doub | 1.35Å | 1.48Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.47Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.48Å | Aromatic |
| C16 | N20 | sing | 1.36Å | 1.51Å | Aromatic |
| C19 | C21 | sing | 1.46Å | 1.50Å | Aromatic |
| N20 | C21 | sing | 1.37Å | 1.42Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| N22 | N23 | sing | 1.29Å | 1.40Å | Aromatic |
| N20 | C24 | sing | 1.36Å | 1.33Å | Aromatic |
| N23 | C24 | doub | 1.31Å | 1.40Å | Aromatic |
| N15 | C25 | sing | 1.35Å | 1.51Å | |
| C19 | C25 | sing | 1.47Å | 1.55Å | |
| C25 | O26 | doub | 1.22Å | 1.29Å | |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.52Å | |
| C02 | H30 | sing | 1.08Å | 1.08Å | |
| C06 | H33 | sing | 1.09Å | 1.10Å | |
| C06 | H32 | sing | 1.09Å | 1.10Å | |
| C06 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H36 | sing | 1.08Å | 1.08Å | |
| C11 | H37 | sing | 1.08Å | 1.08Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | sing | 1.08Å | 1.08Å | |
| C17 | H45 | sing | 1.08Å | 1.08Å | |
| C18 | H46 | sing | 1.08Å | 1.08Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C08 | H34 | sing | 1.08Å | 1.08Å | |
| C09 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H38 | sing | 1.08Å | 1.08Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.09Å | 1.10Å | |
| N15 | H43 | sing | 0.97Å | 1.00Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 106.3° | 106.7° |
| C02 | N01 | C05 | 109.1° | 107.4° |
| C02 | N01 | C06 | 127.1° | 126.3° |
| N01 | C02 | H30 | 126.8° | 126.6° |
| C02 | C03 | N04 | 108.3° | 107.7° |
| C02 | C03 | C07 | 129.6° | 126.1° |
| C03 | C02 | H30 | 126.9° | 126.7° |
| C03 | N04 | C05 | 109.4° | 109.2° |
| N04 | C03 | C07 | 122.1° | 126.2° |
| N01 | C05 | N04 | 106.9° | 109.0° |
| C05 | N01 | C06 | 123.8° | 126.3° |
| N01 | C05 | C13 | 128.0° | 125.5° |
| N04 | C05 | C13 | 125.1° | 125.5° |
| N01 | C06 | H33 | 109.5° | 109.5° |
| N01 | C06 | H32 | 109.5° | 109.4° |
| N01 | C06 | H31 | 109.5° | 109.5° |
| C03 | C07 | C08 | 120.4° | 120.1° |
| C03 | C07 | C12 | 120.3° | 120.1° |
| C07 | C08 | C09 | 120.5° | 119.9° |
| C08 | C07 | C12 | 119.3° | 119.8° |
| C07 | C08 | H34 | 119.8° | 120.0° |
| C08 | C09 | C10 | 120.6° | 120.1° |
| C09 | C08 | H34 | 119.8° | 120.1° |
| C08 | C09 | H35 | 119.7° | 119.9° |
| C09 | C10 | C11 | 117.9° | 120.2° |
| C09 | C10 | H36 | 121.1° | 119.9° |
| C10 | C09 | H35 | 119.7° | 120.0° |
| C10 | C11 | C12 | 121.4° | 120.2° |
| C11 | C10 | H36 | 121.1° | 119.9° |
| C10 | C11 | H37 | 119.3° | 119.9° |
| C07 | C12 | C11 | 120.3° | 119.8° |
| C07 | C12 | H38 | 119.9° | 120.1° |
| C12 | C11 | H37 | 119.3° | 119.9° |
| C11 | C12 | H38 | 119.8° | 120.1° |
| C05 | C13 | C14 | 107.1° | 109.5° |
| C05 | C13 | H39 | 110.1° | 109.5° |
| C05 | C13 | H40 | 110.1° | 109.5° |
| C13 | C14 | N15 | 115.5° | 109.5° |
| C14 | C13 | H39 | 110.1° | 109.4° |
| C14 | C13 | H40 | 110.1° | 109.4° |
| C13 | C14 | H41 | 107.9° | 109.5° |
| C13 | C14 | H42 | 108.0° | 109.5° |
| C14 | N15 | C25 | 122.8° | 120.0° |
| N15 | C14 | H41 | 108.0° | 109.5° |
| N15 | C14 | H42 | 107.9° | 109.5° |
| C14 | N15 | H43 | 118.6° | 119.9° |
| C16 | C17 | C18 | 119.1° | 121.2° |
| C17 | C16 | N20 | 118.1° | 121.6° |
| C17 | C16 | H44 | 120.9° | 119.2° |
| C16 | C17 | H45 | 120.4° | 119.4° |
| C17 | C18 | C19 | 121.6° | 119.4° |
| C18 | C17 | H45 | 120.4° | 119.4° |
| C17 | C18 | H46 | 119.2° | 120.3° |
| C18 | C19 | C21 | 119.5° | 118.2° |
| C18 | C19 | C25 | 126.5° | 120.9° |
| C19 | C18 | H46 | 119.2° | 120.4° |
| C16 | N20 | C21 | 123.0° | 120.6° |
| C16 | N20 | C24 | 131.6° | 133.7° |
| N20 | C16 | H44 | 120.9° | 119.2° |
| C19 | C21 | N20 | 118.6° | 119.1° |
| C19 | C21 | N22 | 129.4° | 133.9° |
| C21 | C19 | C25 | 114.0° | 120.9° |
| N20 | C21 | N22 | 112.0° | 107.0° |
| C21 | N20 | C24 | 105.3° | 105.7° |
| C21 | N22 | N23 | 104.5° | 109.5° |
| N22 | N23 | C24 | 108.8° | 110.3° |
| N20 | C24 | N23 | 109.4° | 107.5° |
| N20 | C24 | C27 | 122.0° | 126.3° |
| N23 | C24 | C27 | 128.6° | 126.3° |
| N15 | C25 | C19 | 118.7° | 120.0° |
| N15 | C25 | O26 | 121.8° | 120.0° |
| C25 | N15 | H43 | 118.6° | 120.0° |
| C19 | C25 | O26 | 119.4° | 120.0° |
| C24 | C27 | C28 | 111.4° | 109.5° |
| C24 | C27 | C29 | 107.4° | 109.5° |
| C24 | C27 | H47 | 109.1° | 109.5° |
| C28 | C27 | C29 | 111.0° | 109.4° |
| C28 | C27 | H47 | 109.0° | 109.4° |
| C27 | C28 | H50 | 109.5° | 109.5° |
| C27 | C28 | H48 | 109.5° | 109.5° |
| C27 | C28 | H49 | 109.5° | 109.5° |
| C29 | C27 | H47 | 109.0° | 109.5° |
| C27 | C29 | H53 | 109.5° | 109.5° |
| C27 | C29 | H51 | 109.5° | 109.5° |
| C27 | C29 | H52 | 109.4° | 109.4° |
| H33 | C06 | H32 | 109.5° | 109.5° |
| H33 | C06 | H31 | 109.5° | 109.5° |
| H32 | C06 | H31 | 109.5° | 109.4° |
| H39 | C13 | H40 | 109.5° | 109.5° |
| H50 | C28 | H48 | 109.5° | 109.5° |
| H50 | C28 | H49 | 109.5° | 109.4° |
| H48 | C28 | H49 | 109.5° | 109.5° |
| H41 | C14 | H42 | 109.5° | 109.4° |
| H53 | C29 | H51 | 109.5° | 109.5° |
| H53 | C29 | H52 | 109.5° | 109.4° |
| H51 | C29 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H30 | 180.0° | 179.8° |
| N01 | C02 | C03 | N04 | 0.2° | 0.2° |
| C02 | N01 | C05 | C06 | 178.8° | 180.0° |
| C02 | N01 | C05 | N04 | 0.9° | 0.2° |
| N01 | C02 | C03 | C07 | 177.9° | 179.8° |
| C02 | N01 | C05 | C13 | 177.5° | 180.0° |
| C02 | N01 | C06 | H33 | 180.0° | 90.0° |
| C02 | N01 | C06 | H32 | 60.0° | 150.0° |
| C02 | N01 | C06 | H31 | 60.0° | 30.1° |
| C02 | C03 | N04 | C07 | 178.2° | 180.0° |
| C03 | C02 | N01 | C05 | 0.7° | 0.0° |
| C02 | C03 | N04 | C05 | 0.4° | 0.3° |
| C03 | C02 | N01 | C06 | 179.4° | 180.0° |
| C02 | C03 | C07 | C08 | 176.3° | 180.0° |
| C02 | C03 | C07 | C12 | 2.6° | 0.3° |
| C03 | N04 | C05 | N01 | 0.8° | 0.4° |
| N04 | C03 | C07 | C08 | 1.5° | 0.0° |
| N04 | C03 | C07 | C12 | 179.6° | 179.7° |
| C03 | N04 | C05 | C13 | 177.7° | 179.9° |
| N04 | C03 | C02 | H30 | 179.8° | 180.0° |
| N01 | C05 | N04 | C13 | 178.4° | 179.8° |
| N01 | C05 | C13 | C14 | 118.6° | 90.0° |
| C05 | N01 | C02 | H30 | 179.3° | 179.8° |
| C05 | N01 | C06 | H33 | 1.5° | 90.0° |
| C05 | N01 | C06 | H32 | 121.5° | 30.1° |
| C05 | N01 | C06 | H31 | 118.6° | 150.0° |
| N01 | C05 | C13 | H39 | 121.8° | 150.0° |
| N01 | C05 | C13 | H40 | 1.0° | 30.0° |
| N04 | C05 | N01 | C06 | 179.7° | 179.8° |
| C05 | N04 | C03 | C07 | 178.6° | 179.6° |
| N04 | C05 | C13 | C14 | 59.5° | 90.3° |
| N04 | C05 | C13 | H39 | 60.1° | 29.7° |
| N04 | C05 | C13 | H40 | 179.2° | 149.8° |
| C06 | N01 | C05 | C13 | 1.3° | 0.0° |
| C06 | N01 | C02 | H30 | 0.6° | 0.2° |
| N01 | C06 | H33 | H32 | 120.0° | 120.0° |
| N01 | C06 | H33 | H31 | 120.0° | 120.0° |
| N01 | C06 | H32 | H31 | 120.0° | 119.9° |
| C03 | C07 | C08 | C12 | 178.9° | 179.7° |
| C03 | C07 | C08 | C09 | 179.7° | 179.7° |
| C03 | C07 | C12 | C11 | 179.4° | 179.7° |
| C07 | C03 | C02 | H30 | 2.2° | 0.0° |
| C03 | C07 | C08 | H34 | 0.3° | 0.3° |
| C03 | C07 | C12 | H38 | 0.6° | 0.3° |
| C07 | C08 | C09 | H34 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C08 | C07 | C12 | C11 | 0.6° | 0.0° |
| C07 | C08 | C09 | H35 | 180.0° | 180.0° |
| C08 | C07 | C12 | H38 | 179.4° | 180.0° |
| C08 | C09 | C10 | H35 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 1.0° | 0.1° |
| C09 | C08 | C07 | C12 | 0.8° | 0.0° |
| C08 | C09 | C10 | H36 | 179.0° | 180.0° |
| C09 | C10 | C11 | H36 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 1.3° | 0.0° |
| C09 | C10 | C11 | H37 | 178.7° | 180.0° |
| C10 | C09 | C08 | H34 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.5° | 0.0° |
| C10 | C11 | C12 | H37 | 180.0° | 179.9° |
| C11 | C10 | C09 | H35 | 179.0° | 180.0° |
| C10 | C11 | C12 | H38 | 179.5° | 180.0° |
| C07 | C12 | C11 | H38 | 180.0° | 180.0° |
| C07 | C12 | C11 | H37 | 179.5° | 179.9° |
| C12 | C07 | C08 | H34 | 179.2° | 180.0° |
| C12 | C11 | C10 | H36 | 178.7° | 180.0° |
| C05 | C13 | C14 | H39 | 119.6° | 120.0° |
| C05 | C13 | C14 | H40 | 119.6° | 120.0° |
| C05 | C13 | C14 | N15 | 177.0° | 180.0° |
| C05 | C13 | H39 | H40 | 121.1° | 120.0° |
| C05 | C13 | C14 | H41 | 56.2° | 59.9° |
| C05 | C13 | C14 | H42 | 62.1° | 60.0° |
| C13 | C14 | N15 | H41 | 120.9° | 120.0° |
| C13 | C14 | N15 | H42 | 120.9° | 120.1° |
| C13 | C14 | N15 | C25 | 85.0° | 180.0° |
| C14 | C13 | H39 | H40 | 121.1° | 119.9° |
| C13 | C14 | H41 | H42 | 117.3° | 120.0° |
| C13 | C14 | N15 | H43 | 95.0° | 0.0° |
| C14 | N15 | C25 | H43 | 180.0° | 179.9° |
| C14 | N15 | C25 | C19 | 176.6° | 179.9° |
| C14 | N15 | C25 | O26 | 2.7° | 0.0° |
| N15 | C14 | C13 | H39 | 63.3° | 60.0° |
| N15 | C14 | C13 | H40 | 57.4° | 60.0° |
| N15 | C14 | H41 | H42 | 117.3° | 120.0° |
| C16 | C17 | C18 | H45 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 3.1° | 0.1° |
| C17 | C16 | N20 | H44 | 180.0° | 179.7° |
| C17 | C16 | N20 | C21 | 2.2° | 0.0° |
| C17 | C16 | N20 | C24 | 179.7° | 180.0° |
| C16 | C17 | C18 | H46 | 176.9° | 180.0° |
| C17 | C18 | C19 | H46 | 180.0° | 180.0° |
| C18 | C17 | C16 | N20 | 2.5° | 0.1° |
| C17 | C18 | C19 | C21 | 3.1° | 0.0° |
| C17 | C18 | C19 | C25 | 179.9° | 180.0° |
| C18 | C17 | C16 | H44 | 177.5° | 179.7° |
| C18 | C19 | C21 | C25 | 177.2° | 180.0° |
| C18 | C19 | C21 | N20 | 2.7° | 0.0° |
| C18 | C19 | C21 | N22 | 178.1° | 180.0° |
| C18 | C19 | C25 | N15 | 160.7° | 180.0° |
| C18 | C19 | C25 | O26 | 18.5° | 0.0° |
| C19 | C18 | C17 | H45 | 176.9° | 179.9° |
| C16 | N20 | C21 | C19 | 2.3° | 0.0° |
| C16 | N20 | C21 | C24 | 178.5° | 180.0° |
| C16 | N20 | C21 | N22 | 178.4° | 180.0° |
| C16 | N20 | C24 | N23 | 178.4° | 180.0° |
| C16 | N20 | C24 | C27 | 0.6° | 0.0° |
| N20 | C16 | C17 | H45 | 177.5° | 179.9° |
| C19 | C21 | N20 | N22 | 179.4° | 180.0° |
| C19 | C21 | N22 | N23 | 178.9° | 180.0° |
| C19 | C21 | N20 | C24 | 179.2° | 180.0° |
| C21 | C19 | C25 | N15 | 16.2° | 0.0° |
| C21 | C19 | C25 | O26 | 164.5° | 180.0° |
| C21 | C19 | C18 | H46 | 176.8° | 180.0° |
| N20 | C21 | N22 | N23 | 0.3° | 0.0° |
| C21 | N20 | C24 | N23 | 0.1° | 0.0° |
| N20 | C21 | C19 | C25 | 179.9° | 180.0° |
| C21 | N20 | C24 | C27 | 178.9° | 180.0° |
| C21 | N20 | C16 | H44 | 177.8° | 179.7° |
| N22 | C21 | N20 | C24 | 0.2° | 0.0° |
| C21 | N22 | N23 | C24 | 0.4° | 0.0° |
| N22 | C21 | C19 | C25 | 0.9° | 0.0° |
| N22 | N23 | C24 | N20 | 0.3° | 0.0° |
| N22 | N23 | C24 | C27 | 178.6° | 180.0° |
| N20 | C24 | N23 | C27 | 178.9° | 180.0° |
| N20 | C24 | C27 | C28 | 89.8° | 120.0° |
| N20 | C24 | C27 | C29 | 148.6° | 120.0° |
| C24 | N20 | C16 | H44 | 0.3° | 0.3° |
| N20 | C24 | C27 | H47 | 30.6° | 0.0° |
| N23 | C24 | C27 | C28 | 91.4° | 60.0° |
| N23 | C24 | C27 | C29 | 30.2° | 60.0° |
| N23 | C24 | C27 | H47 | 148.2° | 180.0° |
| N15 | C25 | C19 | O26 | 179.2° | 180.0° |
| C25 | N15 | C14 | H41 | 35.8° | 60.0° |
| C25 | N15 | C14 | H42 | 154.1° | 59.9° |
| C25 | C19 | C18 | H46 | 0.0° | 0.0° |
| C19 | C25 | N15 | H43 | 3.4° | 0.0° |
| O26 | C25 | N15 | H43 | 177.4° | 180.0° |
| C24 | C27 | C28 | C29 | 119.5° | 120.0° |
| C24 | C27 | C28 | H47 | 120.4° | 120.0° |
| C24 | C27 | C29 | H47 | 118.0° | 120.1° |
| C24 | C27 | C28 | H50 | 180.0° | 60.0° |
| C24 | C27 | C28 | H48 | 60.0° | 180.0° |
| C24 | C27 | C28 | H49 | 60.0° | 60.0° |
| C24 | C27 | C29 | H53 | 180.0° | 180.0° |
| C24 | C27 | C29 | H51 | 60.0° | 60.0° |
| C24 | C27 | C29 | H52 | 60.0° | 60.0° |
| C28 | C27 | C29 | H47 | 120.1° | 119.9° |
| C27 | C28 | H50 | H48 | 120.0° | 120.0° |
| C27 | C28 | H50 | H49 | 120.0° | 120.0° |
| C27 | C28 | H48 | H49 | 120.0° | 120.1° |
| C28 | C27 | C29 | H53 | 58.1° | 60.0° |
| C28 | C27 | C29 | H51 | 178.1° | 60.0° |
| C28 | C27 | C29 | H52 | 61.9° | 180.0° |
| C29 | C27 | C28 | H50 | 60.5° | 60.0° |
| C29 | C27 | C28 | H48 | 59.5° | 60.0° |
| C29 | C27 | C28 | H49 | 179.6° | 180.0° |
| C27 | C29 | H53 | H51 | 120.0° | 120.0° |
| C27 | C29 | H53 | H52 | 120.0° | 119.9° |
| C27 | C29 | H51 | H52 | 120.0° | 120.0° |
| H33 | C06 | H32 | H31 | 120.0° | 120.0° |
| H36 | C10 | C11 | H37 | 1.3° | 0.1° |
| H36 | C10 | C09 | H35 | 1.0° | 0.0° |
| H37 | C11 | C12 | H38 | 0.5° | 0.1° |
| H39 | C13 | C14 | H41 | 175.8° | 180.0° |
| H39 | C13 | C14 | H42 | 57.6° | 60.1° |
| H40 | C13 | C14 | H41 | 63.5° | 60.1° |
| H40 | C13 | C14 | H42 | 178.3° | 180.0° |
| H44 | C16 | C17 | H45 | 2.5° | 0.4° |
| H45 | C17 | C18 | H46 | 3.1° | 0.1° |
| H47 | C27 | C28 | H50 | 59.6° | 180.0° |
| H47 | C27 | C28 | H48 | 179.6° | 60.0° |
| H47 | C27 | C28 | H49 | 60.4° | 60.0° |
| H47 | C27 | C29 | H53 | 62.0° | 59.9° |
| H47 | C27 | C29 | H51 | 58.0° | 180.0° |
| H47 | C27 | C29 | H52 | 178.0° | 60.0° |
| H50 | C28 | H48 | H49 | 120.0° | 119.9° |
| H34 | C08 | C09 | H35 | 0.0° | 0.0° |
| H41 | C14 | N15 | H43 | 144.2° | 120.1° |
| H42 | C14 | N15 | H43 | 25.9° | 120.0° |
| H53 | C29 | H51 | H52 | 120.0° | 120.0° |
