JXS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | N22 | sing | 1.46Å | 1.42Å | |
N22 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
N22 | C07 | sing | 1.35Å | 1.38Å | Aromatic |
N18 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
C07 | C04 | doub | 1.35Å | 1.37Å | Aromatic |
C12 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
C12 | C08 | sing | 1.48Å | 1.51Å | |
C02 | C08 | doub | 1.39Å | 1.53Å | Aromatic |
C02 | C01 | sing | 1.38Å | 1.50Å | Aromatic |
C08 | C05 | sing | 1.39Å | 1.48Å | Aromatic |
C01 | C03 | doub | 1.38Å | 1.49Å | Aromatic |
C05 | C09 | doub | 1.38Å | 1.53Å | Aromatic |
N23 | C14 | sing | 1.39Å | 1.41Å | |
C03 | C09 | sing | 1.38Å | 1.51Å | Aromatic |
C14 | N19 | doub | 1.32Å | 1.46Å | Aromatic |
C14 | C06 | sing | 1.39Å | 1.44Å | Aromatic |
C09 | C16 | sing | 1.51Å | 1.48Å | |
N19 | C13 | sing | 1.33Å | 1.52Å | Aromatic |
C06 | C11 | doub | 1.39Å | 1.46Å | Aromatic |
C13 | N21 | sing | 1.35Å | 1.38Å | Aromatic |
C13 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
N21 | N20 | doub | 1.29Å | 1.37Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.52Å | Aromatic |
C11 | O24 | sing | 1.36Å | 1.42Å | |
C10 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
C16 | O24 | sing | 1.43Å | 1.44Å | |
N20 | N17 | sing | 1.29Å | 1.38Å | Aromatic |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C06 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.08Å | 1.08Å | |
C03 | H10 | sing | 1.08Å | 1.08Å | |
C04 | H11 | sing | 1.08Å | 1.08Å | |
C07 | H12 | sing | 1.08Å | 1.08Å | |
N17 | H13 | sing | 0.97Å | 1.00Å | |
N23 | H14 | sing | 0.97Å | 1.00Å | |
N23 | H15 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | N22 | N18 | 125.4° | 126.0° |
C15 | N22 | C07 | 126.5° | 125.9° |
N22 | C15 | H6 | 109.5° | 109.4° |
N22 | C15 | H7 | 109.5° | 109.5° |
N22 | C15 | H8 | 109.5° | 109.4° |
N18 | N22 | C07 | 108.1° | 108.1° |
N22 | N18 | C12 | 107.8° | 108.1° |
N22 | C07 | C04 | 108.2° | 108.0° |
N22 | C07 | H12 | 125.9° | 126.1° |
N18 | C12 | C04 | 108.6° | 107.9° |
N18 | C12 | C08 | 125.1° | 126.0° |
C07 | C04 | C12 | 107.2° | 107.8° |
C07 | C04 | H11 | 126.4° | 126.1° |
C04 | C07 | H12 | 125.9° | 126.0° |
C04 | C12 | C08 | 126.2° | 126.0° |
C12 | C04 | H11 | 126.4° | 126.1° |
C12 | C08 | C02 | 119.6° | 120.1° |
C12 | C08 | C05 | 119.5° | 120.2° |
C08 | C02 | C01 | 120.3° | 119.8° |
C02 | C08 | C05 | 120.8° | 119.7° |
C08 | C02 | H9 | 119.9° | 120.0° |
C02 | C01 | C03 | 119.3° | 120.1° |
C02 | C01 | H3 | 120.4° | 119.9° |
C01 | C02 | H9 | 119.9° | 120.1° |
C08 | C05 | C09 | 118.7° | 119.9° |
C08 | C05 | H1 | 120.7° | 120.0° |
C01 | C03 | C09 | 120.7° | 120.3° |
C03 | C01 | H3 | 120.3° | 119.9° |
C01 | C03 | H10 | 119.7° | 119.9° |
C05 | C09 | C03 | 120.3° | 120.1° |
C05 | C09 | C16 | 119.3° | 120.0° |
C09 | C05 | H1 | 120.6° | 120.1° |
N23 | C14 | N19 | 120.1° | 119.3° |
N23 | C14 | C06 | 120.5° | 119.3° |
C14 | N23 | H14 | 109.5° | 120.1° |
C14 | N23 | H15 | 109.5° | 119.9° |
C03 | C09 | C16 | 120.4° | 120.0° |
C09 | C03 | H10 | 119.7° | 119.8° |
N19 | C14 | C06 | 119.4° | 121.3° |
C14 | N19 | C13 | 120.4° | 121.5° |
C14 | C06 | C11 | 120.0° | 119.4° |
C14 | C06 | H2 | 119.9° | 120.3° |
C09 | C16 | O24 | 109.0° | 109.5° |
C09 | C16 | H4 | 109.6° | 109.5° |
C09 | C16 | H5 | 109.6° | 109.4° |
N19 | C13 | N21 | 131.4° | 134.3° |
N19 | C13 | C10 | 119.9° | 120.2° |
C06 | C11 | C10 | 120.0° | 118.2° |
C06 | C11 | O24 | 122.7° | 120.9° |
C11 | C06 | H2 | 120.0° | 120.3° |
N21 | C13 | C10 | 108.6° | 105.5° |
C13 | N21 | N20 | 107.3° | 109.3° |
C13 | C10 | C11 | 120.2° | 119.4° |
C13 | C10 | N17 | 107.8° | 105.5° |
N21 | N20 | N17 | 108.4° | 111.7° |
C10 | C11 | O24 | 117.3° | 120.9° |
C11 | C10 | N17 | 131.9° | 135.1° |
C11 | O24 | C16 | 122.7° | 117.0° |
C10 | N17 | N20 | 107.8° | 108.0° |
C10 | N17 | H13 | 126.1° | 126.0° |
O24 | C16 | H4 | 109.6° | 109.4° |
O24 | C16 | H5 | 109.6° | 109.5° |
N20 | N17 | H13 | 126.1° | 125.9° |
H4 | C16 | H5 | 109.5° | 109.5° |
H6 | C15 | H7 | 109.5° | 109.5° |
H6 | C15 | H8 | 109.5° | 109.4° |
H7 | C15 | H8 | 109.5° | 109.5° |
H14 | N23 | H15 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | N22 | N18 | C07 | 179.4° | 180.0° |
C15 | N22 | N18 | C12 | 179.4° | 180.0° |
C15 | N22 | C07 | C04 | 179.8° | 179.9° |
N22 | C15 | H6 | H7 | 120.0° | 120.0° |
N22 | C15 | H6 | H8 | 120.0° | 119.9° |
N22 | C15 | H7 | H8 | 120.0° | 120.0° |
C15 | N22 | C07 | H12 | 0.2° | 0.2° |
N18 | N22 | C07 | C04 | 0.4° | 0.2° |
N22 | N18 | C12 | C04 | 0.3° | 0.1° |
N22 | N18 | C12 | C08 | 179.0° | 179.9° |
N18 | N22 | C15 | H6 | 0.0° | 89.9° |
N18 | N22 | C15 | H7 | 120.0° | 150.1° |
N18 | N22 | C15 | H8 | 120.0° | 30.0° |
N18 | N22 | C07 | H12 | 179.6° | 179.8° |
C07 | N22 | N18 | C12 | 0.1° | 0.0° |
N22 | C07 | C04 | H12 | 180.0° | 180.0° |
N22 | C07 | C04 | C12 | 0.6° | 0.2° |
C07 | N22 | C15 | H6 | 179.3° | 90.0° |
C07 | N22 | C15 | H7 | 60.7° | 30.0° |
C07 | N22 | C15 | H8 | 59.3° | 150.0° |
N22 | C07 | C04 | H11 | 179.4° | 180.0° |
N18 | C12 | C04 | C07 | 0.5° | 0.2° |
N18 | C12 | C04 | C08 | 178.7° | 180.0° |
N18 | C12 | C08 | C02 | 12.2° | 175.0° |
N18 | C12 | C08 | C05 | 166.3° | 5.0° |
N18 | C12 | C04 | H11 | 179.5° | 180.0° |
C07 | C04 | C12 | H11 | 180.0° | 179.8° |
C07 | C04 | C12 | C08 | 179.3° | 179.8° |
C04 | C12 | C08 | C02 | 169.3° | 5.0° |
C04 | C12 | C08 | C05 | 12.2° | 175.0° |
C12 | C04 | C07 | H12 | 179.4° | 179.7° |
C12 | C08 | C02 | C05 | 178.4° | 180.0° |
C12 | C08 | C02 | C01 | 179.6° | 180.0° |
C12 | C08 | C05 | C09 | 179.2° | 180.0° |
C12 | C08 | C05 | H1 | 0.8° | 0.3° |
C12 | C08 | C02 | H9 | 0.4° | 0.0° |
C08 | C12 | C04 | H11 | 0.7° | 0.0° |
C08 | C02 | C01 | H9 | 180.0° | 180.0° |
C08 | C02 | C01 | C03 | 2.3° | 0.3° |
C02 | C08 | C05 | C09 | 0.8° | 0.0° |
C02 | C08 | C05 | H1 | 179.2° | 179.7° |
C08 | C02 | C01 | H3 | 177.7° | 179.7° |
C01 | C02 | C08 | C05 | 1.2° | 0.0° |
C02 | C01 | C03 | H3 | 180.0° | 179.4° |
C02 | C01 | C03 | C09 | 3.1° | 0.5° |
C02 | C01 | C03 | H10 | 177.0° | 180.0° |
C08 | C05 | C09 | H1 | 180.0° | 179.7° |
C08 | C05 | C09 | C03 | 1.5° | 0.2° |
C08 | C05 | C09 | C16 | 178.9° | 179.8° |
C05 | C08 | C02 | H9 | 178.8° | 180.0° |
C01 | C03 | C09 | C05 | 2.7° | 0.5° |
C01 | C03 | C09 | H10 | 180.0° | 179.5° |
C01 | C03 | C09 | C16 | 177.8° | 179.5° |
C03 | C01 | C02 | H9 | 177.7° | 179.7° |
C05 | C09 | C03 | C16 | 179.5° | 180.0° |
C05 | C09 | C16 | O24 | 126.8° | 90.0° |
C05 | C09 | C16 | H4 | 113.3° | 150.0° |
C05 | C09 | C16 | H5 | 6.9° | 30.0° |
C05 | C09 | C03 | H10 | 177.3° | 180.0° |
N23 | C14 | N19 | C06 | 178.8° | 179.4° |
N23 | C14 | N19 | C13 | 178.5° | 179.9° |
N23 | C14 | C06 | C11 | 179.2° | 179.4° |
N23 | C14 | C06 | H2 | 0.8° | 0.4° |
C14 | N23 | H14 | H15 | 120.0° | 179.9° |
C03 | C09 | C16 | O24 | 52.8° | 90.0° |
C03 | C09 | C05 | H1 | 178.5° | 179.9° |
C09 | C03 | C01 | H3 | 176.9° | 180.0° |
C03 | C09 | C16 | H4 | 67.2° | 30.0° |
C03 | C09 | C16 | H5 | 172.7° | 150.0° |
N19 | C14 | C06 | C11 | 0.4° | 0.0° |
C14 | N19 | C13 | N21 | 177.4° | 179.9° |
C14 | N19 | C13 | C10 | 2.0° | 0.8° |
N19 | C14 | C06 | H2 | 179.7° | 179.7° |
N19 | C14 | N23 | H14 | 0.0° | 0.1° |
N19 | C14 | N23 | H15 | 120.0° | 180.0° |
C06 | C14 | N19 | C13 | 0.3° | 0.6° |
C14 | C06 | C11 | H2 | 180.0° | 179.7° |
C14 | C06 | C11 | C10 | 0.4° | 0.3° |
C14 | C06 | C11 | O24 | 178.7° | 179.7° |
C06 | C14 | N23 | H14 | 178.8° | 179.4° |
C06 | C14 | N23 | H15 | 61.2° | 0.6° |
C09 | C16 | O24 | C11 | 79.3° | 180.0° |
C09 | C16 | O24 | H4 | 119.9° | 120.0° |
C09 | C16 | O24 | H5 | 119.9° | 120.0° |
C16 | C09 | C05 | H1 | 1.1° | 0.1° |
C09 | C16 | H4 | H5 | 120.2° | 120.0° |
C16 | C09 | C03 | H10 | 2.2° | 0.0° |
N19 | C13 | N21 | C10 | 175.8° | 179.3° |
N19 | C13 | N21 | N20 | 178.1° | 179.3° |
N19 | C13 | C10 | C11 | 2.8° | 0.6° |
N19 | C13 | C10 | N17 | 179.0° | 179.4° |
C06 | C11 | C10 | C13 | 2.1° | 0.0° |
C06 | C11 | C10 | O24 | 178.4° | 180.0° |
C06 | C11 | C10 | N17 | 179.9° | 180.0° |
C06 | C11 | O24 | C16 | 14.5° | 0.0° |
N21 | C13 | C10 | C11 | 179.1° | 180.0° |
N21 | C13 | C10 | N17 | 2.6° | 0.0° |
C13 | N21 | N20 | N17 | 1.2° | 0.0° |
C10 | C13 | N21 | N20 | 2.3° | 0.0° |
C13 | C10 | C11 | N17 | 177.8° | 180.0° |
C13 | C10 | C11 | O24 | 179.5° | 180.0° |
C13 | C10 | N17 | N20 | 1.9° | 0.0° |
C13 | C10 | N17 | H13 | 178.1° | 179.9° |
N21 | N20 | N17 | C10 | 0.4° | 0.0° |
N21 | N20 | N17 | H13 | 179.6° | 179.9° |
C10 | C11 | O24 | C16 | 167.2° | 180.0° |
C11 | C10 | N17 | N20 | 179.9° | 180.0° |
C10 | C11 | C06 | H2 | 179.5° | 180.0° |
C11 | C10 | N17 | H13 | 0.2° | 0.1° |
O24 | C11 | C10 | N17 | 1.8° | 0.0° |
O24 | C11 | C06 | H2 | 1.3° | 0.0° |
C11 | O24 | C16 | H4 | 160.8° | 60.0° |
C11 | O24 | C16 | H5 | 40.6° | 60.0° |
C10 | N17 | N20 | H13 | 180.0° | 179.9° |
O24 | C16 | H4 | H5 | 120.2° | 120.0° |
H3 | C01 | C02 | H9 | 2.3° | 0.3° |
H3 | C01 | C03 | H10 | 3.1° | 0.6° |
H6 | C15 | H7 | H8 | 120.0° | 120.0° |
H11 | C04 | C07 | H12 | 0.6° | 0.0° |