JEB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.38Å | 1.41Å | |
C02 | N03 | sing | 1.35Å | 1.29Å | Aromatic |
C02 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
N08 | C07 | trip | 1.14Å | 1.14Å | |
N03 | N04 | sing | 1.40Å | 1.37Å | Aromatic |
C07 | C06 | sing | 1.43Å | 1.51Å | |
C06 | C05 | sing | 1.47Å | 1.35Å | Aromatic |
N04 | C05 | doub | 1.31Å | 1.30Å | Aromatic |
C05 | C09 | sing | 1.48Å | 1.52Å | |
C09 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
C09 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
C10 | C11 | sing | 1.36Å | 1.42Å | Aromatic |
C14 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
C13 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C24 | sing | 1.46Å | 1.42Å | Aromatic |
N15 | C16 | sing | 1.46Å | 1.49Å | |
N15 | C23 | sing | 1.37Å | 1.36Å | Aromatic |
C16 | C17 | sing | 1.51Å | 1.57Å | |
C24 | C23 | doub | 1.34Å | 1.42Å | Aromatic |
C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C18 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
C20 | N19 | sing | 1.32Å | 1.33Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C20 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
N01 | H6 | sing | 0.97Å | 1.00Å | |
N01 | H7 | sing | 0.97Å | 1.00Å | |
N03 | H8 | sing | 0.97Å | 1.00Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C23 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | N03 | 128.4° | 126.2° |
N01 | C02 | C06 | 124.3° | 126.2° |
C02 | N01 | H6 | 109.5° | 120.0° |
C02 | N01 | H7 | 109.4° | 120.0° |
N03 | C02 | C06 | 107.4° | 107.6° |
C02 | N03 | N04 | 108.4° | 109.6° |
C02 | N03 | H8 | 125.8° | 125.2° |
C02 | C06 | C07 | 121.8° | 126.9° |
C02 | C06 | C05 | 106.3° | 106.2° |
N08 | C07 | C06 | 177.5° | 180.0° |
N03 | N04 | C05 | 109.8° | 109.4° |
N04 | N03 | H8 | 125.8° | 125.2° |
C07 | C06 | C05 | 131.8° | 126.9° |
C06 | C05 | N04 | 108.1° | 107.2° |
C06 | C05 | C09 | 130.5° | 126.4° |
N04 | C05 | C09 | 120.9° | 126.4° |
C05 | C09 | C10 | 121.0° | 119.8° |
C05 | C09 | C14 | 117.0° | 119.8° |
C10 | C09 | C14 | 121.7° | 120.4° |
C09 | C10 | C11 | 119.0° | 120.4° |
C09 | C10 | H1 | 120.5° | 119.8° |
C09 | C14 | C13 | 118.8° | 119.7° |
C09 | C14 | H10 | 120.6° | 120.1° |
C10 | C11 | C12 | 120.1° | 119.9° |
C11 | C10 | H1 | 120.5° | 119.8° |
C10 | C11 | H9 | 119.9° | 120.0° |
C14 | C13 | C12 | 119.9° | 119.5° |
C14 | C13 | N15 | 131.6° | 133.4° |
C13 | C14 | H10 | 120.6° | 120.2° |
C11 | C12 | C13 | 120.5° | 120.1° |
C11 | C12 | C24 | 134.3° | 133.9° |
C12 | C11 | H9 | 120.0° | 120.0° |
C12 | C13 | N15 | 108.4° | 107.1° |
C13 | C12 | C24 | 105.3° | 106.0° |
C13 | N15 | C16 | 125.0° | 125.1° |
C13 | N15 | C23 | 110.7° | 109.8° |
C12 | C24 | C23 | 108.7° | 107.1° |
C12 | C24 | H5 | 125.6° | 126.5° |
C16 | N15 | C23 | 124.2° | 125.1° |
N15 | C16 | C17 | 112.1° | 109.5° |
N15 | C16 | H11 | 108.8° | 109.5° |
N15 | C16 | H12 | 108.8° | 109.5° |
N15 | C23 | C24 | 106.8° | 110.0° |
N15 | C23 | H14 | 126.6° | 125.0° |
C16 | C17 | C22 | 119.0° | 120.4° |
C16 | C17 | C18 | 121.3° | 120.5° |
C17 | C16 | H11 | 108.8° | 109.5° |
C17 | C16 | H12 | 108.8° | 109.4° |
C23 | C24 | H5 | 125.7° | 126.5° |
C24 | C23 | H14 | 126.6° | 125.0° |
C17 | C22 | C21 | 117.7° | 118.4° |
C22 | C17 | C18 | 119.7° | 119.1° |
C17 | C22 | H4 | 121.1° | 120.8° |
C22 | C21 | C20 | 118.6° | 119.2° |
C22 | C21 | H3 | 120.7° | 120.4° |
C21 | C22 | H4 | 121.2° | 120.7° |
C17 | C18 | N19 | 120.3° | 120.8° |
C17 | C18 | H13 | 119.9° | 119.6° |
C21 | C20 | N19 | 121.8° | 120.7° |
C21 | C20 | H2 | 119.1° | 119.6° |
C20 | C21 | H3 | 120.7° | 120.4° |
C18 | N19 | C20 | 121.9° | 121.8° |
N19 | C18 | H13 | 119.8° | 119.6° |
N19 | C20 | H2 | 119.1° | 119.6° |
H6 | N01 | H7 | 109.5° | 120.0° |
H11 | C16 | H12 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N03 | C06 | 177.8° | 179.8° |
N01 | C02 | N03 | N04 | 178.5° | 180.0° |
N01 | C02 | C06 | C07 | 2.3° | 0.1° |
N01 | C02 | C06 | C05 | 179.2° | 179.9° |
C02 | N01 | H6 | H7 | 120.0° | 179.9° |
N01 | C02 | N03 | H8 | 1.5° | 0.0° |
C02 | N03 | N04 | H8 | 180.0° | 179.9° |
N03 | C02 | C06 | C07 | 179.8° | 179.7° |
N03 | C02 | C06 | C05 | 2.8° | 0.4° |
C02 | N03 | N04 | C05 | 1.8° | 0.0° |
N03 | C02 | N01 | H6 | 180.0° | 0.0° |
N03 | C02 | N01 | H7 | 60.0° | 180.0° |
C02 | C06 | C07 | N08 | 4.7° | 167.1° |
C06 | C02 | N03 | N04 | 0.7° | 0.2° |
C02 | C06 | C07 | C05 | 176.0° | 179.9° |
C02 | C06 | C05 | N04 | 3.9° | 0.4° |
C02 | C06 | C05 | C09 | 175.0° | 179.8° |
C06 | C02 | N01 | H6 | 2.5° | 179.8° |
C06 | C02 | N01 | H7 | 122.5° | 0.3° |
C06 | C02 | N03 | H8 | 179.3° | 179.7° |
N08 | C07 | C06 | C05 | 179.3° | 12.8° |
N03 | N04 | C05 | C06 | 3.6° | 0.3° |
N03 | N04 | C05 | C09 | 175.7° | 180.0° |
C07 | C06 | C05 | N04 | 179.6° | 179.7° |
C07 | C06 | C05 | C09 | 8.5° | 0.1° |
C06 | C05 | N04 | C09 | 172.1° | 179.8° |
C06 | C05 | C09 | C10 | 4.5° | 34.7° |
C06 | C05 | C09 | C14 | 169.2° | 145.3° |
N04 | C05 | C09 | C10 | 174.6° | 145.0° |
N04 | C05 | C09 | C14 | 0.9° | 35.0° |
C05 | N04 | N03 | H8 | 178.2° | 180.0° |
C05 | C09 | C10 | C14 | 173.4° | 180.0° |
C05 | C09 | C10 | C11 | 175.8° | 180.0° |
C05 | C09 | C14 | C13 | 176.8° | 179.5° |
C05 | C09 | C10 | H1 | 4.2° | 0.3° |
C05 | C09 | C14 | H10 | 3.2° | 0.0° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C10 | C09 | C14 | C13 | 3.1° | 0.6° |
C09 | C10 | C11 | C12 | 1.0° | 0.2° |
C09 | C10 | C11 | H9 | 179.0° | 179.7° |
C10 | C09 | C14 | H10 | 176.9° | 179.9° |
C14 | C09 | C10 | C11 | 2.4° | 0.0° |
C09 | C14 | C13 | H10 | 180.0° | 179.5° |
C09 | C14 | C13 | C12 | 2.5° | 0.8° |
C09 | C14 | C13 | N15 | 179.5° | 180.0° |
C14 | C09 | C10 | H1 | 177.6° | 179.7° |
C10 | C11 | C12 | H9 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.5° | 0.0° |
C10 | C11 | C12 | C24 | 179.3° | 179.3° |
C14 | C13 | C12 | C11 | 1.3° | 0.6° |
C14 | C13 | C12 | N15 | 178.4° | 179.4° |
C14 | C13 | C12 | C24 | 178.6° | 180.0° |
C14 | C13 | N15 | C16 | 2.0° | 0.7° |
C14 | C13 | N15 | C23 | 178.8° | 179.8° |
C11 | C12 | C13 | C24 | 179.9° | 179.5° |
C11 | C12 | C13 | N15 | 179.6° | 179.9° |
C11 | C12 | C24 | C23 | 179.9° | 179.4° |
C12 | C11 | C10 | H1 | 179.0° | 180.0° |
C11 | C12 | C24 | H5 | 0.1° | 0.1° |
C12 | C13 | N15 | C16 | 179.9° | 180.0° |
C12 | C13 | N15 | C23 | 0.7° | 1.0° |
C13 | C12 | C24 | C23 | 0.3° | 0.0° |
C13 | C12 | C24 | H5 | 179.7° | 179.4° |
C13 | C12 | C11 | H9 | 179.5° | 180.0° |
C12 | C13 | C14 | H10 | 177.5° | 179.7° |
N15 | C13 | C12 | C24 | 0.2° | 0.6° |
C13 | N15 | C16 | C23 | 179.1° | 178.9° |
C13 | N15 | C16 | C17 | 80.6° | 85.1° |
C13 | N15 | C23 | C24 | 0.9° | 1.0° |
N15 | C13 | C14 | H10 | 0.5° | 0.5° |
C13 | N15 | C16 | H11 | 39.7° | 35.0° |
C13 | N15 | C16 | H12 | 159.0° | 155.0° |
C13 | N15 | C23 | H14 | 179.1° | 179.0° |
C12 | C24 | C23 | N15 | 0.7° | 0.6° |
C12 | C24 | C23 | H5 | 180.0° | 179.4° |
C24 | C12 | C11 | H9 | 0.7° | 0.7° |
C12 | C24 | C23 | H14 | 179.3° | 179.4° |
N15 | C16 | C17 | H11 | 120.4° | 120.1° |
N15 | C16 | C17 | H12 | 120.4° | 120.0° |
C16 | N15 | C23 | C24 | 180.0° | 180.0° |
N15 | C16 | C17 | C22 | 151.7° | 90.3° |
N15 | C16 | C17 | C18 | 29.7° | 90.0° |
N15 | C16 | H11 | H12 | 118.8° | 120.0° |
C16 | N15 | C23 | H14 | 0.1° | 0.0° |
C23 | N15 | C16 | C17 | 100.3° | 96.0° |
N15 | C23 | C24 | H14 | 180.0° | 180.0° |
N15 | C23 | C24 | H5 | 179.3° | 180.0° |
C23 | N15 | C16 | H11 | 139.3° | 143.9° |
C23 | N15 | C16 | H12 | 20.1° | 23.9° |
C16 | C17 | C22 | C18 | 178.5° | 179.8° |
C16 | C17 | C22 | C21 | 179.6° | 179.7° |
C16 | C17 | C18 | N19 | 179.1° | 179.7° |
C16 | C17 | C22 | H4 | 0.4° | 0.2° |
C17 | C16 | H11 | H12 | 118.8° | 120.0° |
C16 | C17 | C18 | H13 | 0.9° | 0.2° |
C17 | C22 | C21 | H4 | 180.0° | 179.8° |
C17 | C22 | C21 | C20 | 0.6° | 0.1° |
C22 | C17 | C18 | N19 | 0.6° | 0.0° |
C17 | C22 | C21 | H3 | 179.4° | 180.0° |
C22 | C17 | C16 | H11 | 31.3° | 29.8° |
C22 | C17 | C16 | H12 | 87.9° | 149.8° |
C22 | C17 | C18 | H13 | 179.4° | 180.0° |
C21 | C22 | C17 | C18 | 1.0° | 0.1° |
C22 | C21 | C20 | H3 | 180.0° | 179.9° |
C22 | C21 | C20 | N19 | 0.2° | 0.1° |
C22 | C21 | C20 | H2 | 179.8° | 179.9° |
C17 | C18 | N19 | H13 | 180.0° | 180.0° |
C17 | C18 | N19 | C20 | 0.3° | 0.0° |
C18 | C17 | C22 | H4 | 179.0° | 179.9° |
C18 | C17 | C16 | H11 | 150.1° | 150.0° |
C18 | C17 | C16 | H12 | 90.7° | 30.0° |
C21 | C20 | N19 | C18 | 0.7° | 0.0° |
C21 | C20 | N19 | H2 | 180.0° | 180.0° |
C20 | C21 | C22 | H4 | 179.4° | 179.9° |
C18 | N19 | C20 | H2 | 179.3° | 180.0° |
N19 | C20 | C21 | H3 | 179.8° | 179.9° |
C20 | N19 | C18 | H13 | 179.7° | 180.0° |
H1 | C10 | C11 | H9 | 1.0° | 0.0° |
H2 | C20 | C21 | H3 | 0.2° | 0.0° |
H3 | C21 | C22 | H4 | 0.6° | 0.2° |
H5 | C24 | C23 | H14 | 0.7° | 0.0° |