E30
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N11 | C12 | sing | 1.40Å | 1.42Å | |
C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | C18 | sing | 1.48Å | 1.44Å | |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | N19 | sing | 1.36Å | 1.36Å | Aromatic |
C18 | N22 | doub | 1.32Å | 1.32Å | Aromatic |
N19 | N20 | sing | 1.41Å | 1.34Å | Aromatic |
N20 | N21 | doub | 1.29Å | 1.33Å | Aromatic |
N21 | N22 | sing | 1.28Å | 1.36Å | Aromatic |
N11 | H11 | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N19 | H19 | sing | 0.97Å | 1.00Å | |
N11 | H2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N11 | C12 | C13 | 117.9° | 119.9° |
N11 | C12 | C17 | 123.1° | 119.9° |
C12 | N11 | H11 | 109.5° | 120.0° |
C12 | N11 | H2 | 109.5° | 119.9° |
C13 | C12 | C17 | 119.1° | 120.1° |
C12 | C13 | C14 | 121.2° | 120.1° |
C12 | C13 | H13 | 119.4° | 120.0° |
C12 | C17 | C16 | 119.8° | 120.1° |
C12 | C17 | H17 | 120.1° | 120.0° |
C13 | C14 | C15 | 119.7° | 119.9° |
C14 | C13 | H13 | 119.4° | 119.9° |
C13 | C14 | H14 | 120.1° | 120.1° |
C14 | C15 | C16 | 119.1° | 119.9° |
C14 | C15 | C18 | 121.0° | 120.1° |
C15 | C14 | H14 | 120.1° | 120.0° |
C16 | C15 | C18 | 119.9° | 120.0° |
C15 | C16 | C17 | 121.1° | 119.9° |
C15 | C16 | H16 | 119.5° | 120.1° |
C15 | C18 | N19 | 124.6° | 126.5° |
C15 | C18 | N22 | 127.5° | 126.5° |
C16 | C17 | H17 | 120.1° | 120.0° |
C17 | C16 | H16 | 119.4° | 120.0° |
N19 | C18 | N22 | 107.8° | 107.1° |
C18 | N19 | N20 | 109.7° | 105.1° |
C18 | N19 | H19 | 125.2° | 127.4° |
C18 | N22 | N21 | 106.4° | 110.5° |
N19 | N20 | N21 | 105.3° | 106.9° |
N20 | N19 | H19 | 125.1° | 127.4° |
N20 | N21 | N22 | 110.8° | 110.4° |
H11 | N11 | H2 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N11 | C12 | C13 | C17 | 179.6° | 179.8° |
N11 | C12 | C13 | C14 | 179.8° | 180.0° |
N11 | C12 | C17 | C16 | 179.3° | 179.8° |
C12 | N11 | H11 | H2 | 120.0° | 179.7° |
N11 | C12 | C13 | H13 | 0.2° | 0.0° |
N11 | C12 | C17 | H17 | 0.6° | 0.0° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.0° | 0.0° |
C13 | C12 | C17 | C16 | 1.1° | 0.5° |
C13 | C12 | N11 | H11 | 180.0° | 0.0° |
C13 | C12 | C17 | H17 | 178.9° | 179.8° |
C12 | C13 | C14 | H14 | 180.0° | 180.0° |
C13 | C12 | N11 | H2 | 59.9° | 179.7° |
C17 | C12 | C13 | C14 | 0.6° | 0.2° |
C12 | C17 | C16 | C15 | 0.8° | 0.5° |
C12 | C17 | C16 | H17 | 180.0° | 179.7° |
C17 | C12 | N11 | H11 | 0.4° | 179.7° |
C17 | C12 | C13 | H13 | 179.4° | 179.7° |
C12 | C17 | C16 | H16 | 179.2° | 179.7° |
C17 | C12 | N11 | H2 | 119.6° | 0.6° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.3° | 0.0° |
C13 | C14 | C15 | C18 | 177.5° | 180.0° |
C14 | C15 | C16 | C18 | 177.8° | 180.0° |
C14 | C15 | C16 | C17 | 0.2° | 0.2° |
C14 | C15 | C18 | N19 | 23.7° | 180.0° |
C14 | C15 | C18 | N22 | 154.7° | 0.3° |
C15 | C14 | C13 | H13 | 179.9° | 180.0° |
C14 | C15 | C16 | H16 | 179.9° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.8° |
C16 | C15 | C18 | N19 | 158.5° | 0.0° |
C16 | C15 | C18 | N22 | 23.1° | 179.7° |
C15 | C16 | C17 | H17 | 179.2° | 179.8° |
C16 | C15 | C14 | H14 | 179.7° | 180.0° |
C18 | C15 | C16 | C17 | 178.0° | 179.8° |
C15 | C18 | N19 | N22 | 178.7° | 179.8° |
C15 | C18 | N19 | N20 | 179.3° | 180.0° |
C15 | C18 | N22 | N21 | 179.0° | 179.9° |
C18 | C15 | C14 | H14 | 2.5° | 0.0° |
C18 | C15 | C16 | H16 | 2.0° | 0.0° |
C15 | C18 | N19 | H19 | 0.8° | 0.0° |
C18 | N19 | N20 | H19 | 180.0° | 180.0° |
C18 | N19 | N20 | N21 | 0.6° | 0.0° |
N19 | C18 | N22 | N21 | 0.3° | 0.4° |
N22 | C18 | N19 | N20 | 0.6° | 0.2° |
C18 | N22 | N21 | N20 | 0.0° | 0.4° |
N22 | C18 | N19 | H19 | 179.5° | 179.8° |
N19 | N20 | N21 | N22 | 0.4° | 0.2° |
N21 | N20 | N19 | H19 | 179.4° | 180.0° |
H13 | C13 | C14 | H14 | 0.1° | 0.0° |
H17 | C17 | C16 | H16 | 0.8° | 0.0° |