Q0Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.38Å | 1.41Å | |
N09 | C02 | doub | 1.33Å | 1.35Å | Aromatic |
N09 | C08 | sing | 1.32Å | 1.32Å | Aromatic |
C02 | C03 | sing | 1.41Å | 1.41Å | Aromatic |
C08 | N07 | doub | 1.32Å | 1.32Å | Aromatic |
C03 | C04 | sing | 1.43Å | 1.51Å | |
C03 | C06 | doub | 1.41Å | 1.41Å | Aromatic |
N07 | C06 | sing | 1.33Å | 1.35Å | Aromatic |
C04 | N05 | trip | 1.14Å | 1.14Å | |
C06 | C10 | sing | 1.48Å | 1.52Å | |
C10 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | N21 | doub | 1.31Å | 1.36Å | Aromatic |
C11 | N12 | sing | 1.35Å | 1.33Å | Aromatic |
N21 | N12 | sing | 1.40Å | 1.35Å | Aromatic |
N12 | C13 | sing | 1.46Å | 1.43Å | |
C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C15 | sing | 1.51Å | 1.55Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
N01 | H5 | sing | 0.97Å | 1.00Å | |
N01 | H6 | sing | 0.97Å | 1.00Å | |
C08 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | N09 | 119.4° | 120.6° |
N01 | C02 | C03 | 121.0° | 120.6° |
C02 | N01 | H5 | 109.5° | 120.0° |
C02 | N01 | H6 | 109.5° | 120.0° |
C02 | N09 | C08 | 121.4° | 121.1° |
N09 | C02 | C03 | 119.6° | 118.8° |
N09 | C08 | N07 | 120.9° | 122.4° |
N09 | C08 | H7 | 119.6° | 118.8° |
C02 | C03 | C04 | 119.0° | 121.0° |
C02 | C03 | C06 | 117.1° | 117.9° |
C08 | N07 | C06 | 122.5° | 121.1° |
N07 | C08 | H7 | 119.5° | 118.8° |
C04 | C03 | C06 | 123.9° | 121.1° |
C03 | C04 | N05 | 178.8° | 180.0° |
C03 | C06 | N07 | 118.5° | 118.7° |
C03 | C06 | C10 | 124.0° | 120.6° |
N07 | C06 | C10 | 117.5° | 120.7° |
C06 | C10 | C22 | 124.6° | 126.3° |
C06 | C10 | C11 | 128.2° | 126.4° |
C22 | C10 | C11 | 107.2° | 107.3° |
C10 | C22 | N21 | 107.6° | 108.1° |
C10 | C22 | H4 | 126.2° | 126.0° |
C10 | C11 | N12 | 107.0° | 107.5° |
C10 | C11 | H8 | 126.5° | 126.3° |
C22 | N21 | N12 | 107.3° | 108.8° |
N21 | C22 | H4 | 126.2° | 126.0° |
C11 | N12 | N21 | 111.0° | 108.4° |
C11 | N12 | C13 | 123.8° | 125.8° |
N12 | C11 | H8 | 126.5° | 126.3° |
N21 | N12 | C13 | 125.2° | 125.8° |
N12 | C13 | C15 | 105.1° | 109.5° |
N12 | C13 | C14 | 110.9° | 109.5° |
N12 | C13 | H1 | 110.4° | 109.5° |
C17 | C16 | C15 | 119.5° | 120.0° |
C16 | C17 | C18 | 119.4° | 120.0° |
C16 | C17 | H2 | 120.3° | 120.0° |
C17 | C16 | H12 | 120.3° | 120.0° |
C16 | C15 | C13 | 120.0° | 120.0° |
C16 | C15 | C20 | 120.8° | 120.0° |
C15 | C16 | H12 | 120.2° | 119.9° |
C17 | C18 | C19 | 121.4° | 120.1° |
C18 | C17 | H2 | 120.3° | 120.1° |
C17 | C18 | H13 | 119.3° | 120.0° |
C15 | C13 | C14 | 112.6° | 109.5° |
C13 | C15 | C20 | 119.3° | 120.0° |
C15 | C13 | H1 | 108.7° | 109.4° |
C14 | C13 | H1 | 109.1° | 109.4° |
C13 | C14 | H9 | 109.5° | 109.5° |
C13 | C14 | H10 | 109.5° | 109.5° |
C13 | C14 | H11 | 109.5° | 109.5° |
C15 | C20 | C19 | 119.7° | 120.0° |
C15 | C20 | H3 | 120.1° | 120.0° |
C18 | C19 | C20 | 119.2° | 119.9° |
C19 | C18 | H13 | 119.3° | 119.9° |
C18 | C19 | H14 | 120.4° | 120.0° |
C19 | C20 | H3 | 120.2° | 120.0° |
C20 | C19 | H14 | 120.4° | 120.0° |
H5 | N01 | H6 | 109.5° | 120.0° |
H9 | C14 | H10 | 109.5° | 109.5° |
H9 | C14 | H11 | 109.4° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N09 | C03 | 179.7° | 179.7° |
N01 | C02 | N09 | C08 | 179.7° | 179.7° |
N01 | C02 | C03 | C04 | 0.2° | 0.0° |
N01 | C02 | C03 | C06 | 179.1° | 180.0° |
C02 | N01 | H5 | H6 | 120.0° | 179.9° |
C02 | N09 | C08 | N07 | 0.0° | 0.6° |
N09 | C02 | C03 | C04 | 179.4° | 179.7° |
N09 | C02 | C03 | C06 | 0.6° | 0.3° |
N09 | C02 | N01 | H5 | 0.0° | 179.8° |
N09 | C02 | N01 | H6 | 120.0° | 0.3° |
C02 | N09 | C08 | H7 | 180.0° | 179.7° |
C08 | N09 | C02 | C03 | 0.0° | 0.6° |
N09 | C08 | N07 | H7 | 180.0° | 179.7° |
N09 | C08 | N07 | C06 | 0.7° | 0.3° |
C02 | C03 | C04 | C06 | 178.8° | 180.0° |
C02 | C03 | C06 | N07 | 1.2° | 0.0° |
C02 | C03 | C04 | N05 | 11.4° | 142.4° |
C02 | C03 | C06 | C10 | 180.0° | 180.0° |
C03 | C02 | N01 | H5 | 179.7° | 0.1° |
C03 | C02 | N01 | H6 | 60.3° | 180.0° |
C08 | N07 | C06 | C03 | 1.3° | 0.0° |
C08 | N07 | C06 | C10 | 179.8° | 180.0° |
C04 | C03 | C06 | N07 | 180.0° | 180.0° |
C04 | C03 | C06 | C10 | 1.2° | 0.0° |
C03 | C06 | N07 | C10 | 178.9° | 180.0° |
C06 | C03 | C04 | N05 | 169.9° | 37.6° |
C03 | C06 | C10 | C22 | 164.0° | 35.0° |
C03 | C06 | C10 | C11 | 16.7° | 145.3° |
N07 | C06 | C10 | C22 | 14.8° | 144.9° |
N07 | C06 | C10 | C11 | 164.5° | 34.8° |
C06 | N07 | C08 | H7 | 179.3° | 180.0° |
C06 | C10 | C22 | C11 | 179.4° | 179.7° |
C06 | C10 | C22 | N21 | 179.8° | 179.7° |
C06 | C10 | C11 | N12 | 179.4° | 179.7° |
C06 | C10 | C22 | H4 | 0.2° | 0.2° |
C06 | C10 | C11 | H8 | 0.6° | 0.2° |
C10 | C22 | N21 | H4 | 180.0° | 180.0° |
C22 | C10 | C11 | N12 | 0.0° | 0.0° |
C10 | C22 | N21 | N12 | 0.6° | 0.0° |
C22 | C10 | C11 | H8 | 180.0° | 180.0° |
C11 | C10 | C22 | N21 | 0.4° | 0.0° |
C10 | C11 | N12 | H8 | 180.0° | 180.0° |
C10 | C11 | N12 | N21 | 0.4° | 0.0° |
C10 | C11 | N12 | C13 | 178.5° | 180.0° |
C11 | C10 | C22 | H4 | 179.6° | 180.0° |
C22 | N21 | N12 | C11 | 0.7° | 0.0° |
C22 | N21 | N12 | C13 | 178.7° | 180.0° |
C11 | N12 | N21 | C13 | 178.1° | 180.0° |
C11 | N12 | C13 | C15 | 99.8° | 85.0° |
C11 | N12 | C13 | C14 | 138.3° | 35.0° |
C11 | N12 | C13 | H1 | 17.2° | 155.0° |
N21 | N12 | C13 | C15 | 78.0° | 95.0° |
N21 | N12 | C13 | C14 | 43.9° | 144.9° |
N21 | N12 | C13 | H1 | 164.9° | 24.9° |
N12 | N21 | C22 | H4 | 179.4° | 180.0° |
N21 | N12 | C11 | H8 | 179.6° | 180.0° |
N12 | C13 | C15 | C16 | 84.6° | 59.7° |
N12 | C13 | C15 | C14 | 120.9° | 120.0° |
N12 | C13 | C15 | H1 | 118.2° | 120.0° |
N12 | C13 | C14 | H1 | 121.8° | 120.0° |
N12 | C13 | C15 | C20 | 94.1° | 120.0° |
C13 | N12 | C11 | H8 | 1.5° | 0.0° |
N12 | C13 | C14 | H9 | 180.0° | 60.0° |
N12 | C13 | C14 | H10 | 60.0° | 60.0° |
N12 | C13 | C14 | H11 | 60.0° | 180.0° |
C17 | C16 | C15 | H12 | 180.0° | 180.0° |
C16 | C17 | C18 | H2 | 180.0° | 179.8° |
C17 | C16 | C15 | C13 | 179.4° | 180.0° |
C17 | C16 | C15 | C20 | 0.7° | 0.3° |
C16 | C17 | C18 | C19 | 0.1° | 0.3° |
C16 | C17 | C18 | H13 | 179.9° | 179.8° |
C15 | C16 | C17 | C18 | 0.5° | 0.0° |
C16 | C15 | C13 | C20 | 178.7° | 179.7° |
C16 | C15 | C13 | C14 | 154.5° | 60.3° |
C16 | C15 | C20 | C19 | 0.5° | 0.3° |
C16 | C15 | C13 | H1 | 33.5° | 179.8° |
C15 | C16 | C17 | H2 | 179.5° | 179.8° |
C16 | C15 | C20 | H3 | 179.5° | 179.8° |
C17 | C18 | C19 | H13 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.2° |
C18 | C17 | C16 | H12 | 179.5° | 180.0° |
C17 | C18 | C19 | H14 | 180.0° | 179.8° |
C15 | C13 | C14 | H1 | 120.8° | 119.9° |
C13 | C15 | C20 | C19 | 179.2° | 180.0° |
C13 | C15 | C20 | H3 | 0.7° | 0.1° |
C15 | C13 | C14 | H9 | 62.6° | 60.0° |
C15 | C13 | C14 | H10 | 57.5° | 180.0° |
C15 | C13 | C14 | H11 | 177.5° | 60.0° |
C13 | C15 | C16 | H12 | 0.6° | 0.0° |
C14 | C13 | C15 | C20 | 26.7° | 120.0° |
C13 | C14 | H9 | H10 | 120.0° | 120.0° |
C13 | C14 | H9 | H11 | 120.0° | 120.0° |
C13 | C14 | H10 | H11 | 120.0° | 120.1° |
C15 | C20 | C19 | C18 | 0.1° | 0.1° |
C15 | C20 | C19 | H3 | 180.0° | 179.9° |
C20 | C15 | C13 | H1 | 147.7° | 0.1° |
C20 | C15 | C16 | H12 | 179.3° | 179.7° |
C15 | C20 | C19 | H14 | 179.8° | 179.9° |
C18 | C19 | C20 | H14 | 180.0° | 180.0° |
C19 | C18 | C17 | H2 | 179.9° | 180.0° |
C18 | C19 | C20 | H3 | 179.8° | 179.9° |
C20 | C19 | C18 | H13 | 180.0° | 179.8° |
H1 | C13 | C14 | H9 | 58.2° | 180.0° |
H1 | C13 | C14 | H10 | 178.2° | 60.1° |
H1 | C13 | C14 | H11 | 61.7° | 60.0° |
H2 | C17 | C16 | H12 | 0.5° | 0.3° |
H2 | C17 | C18 | H13 | 0.1° | 0.0° |
H3 | C20 | C19 | H14 | 0.2° | 0.0° |
H9 | C14 | H10 | H11 | 120.0° | 120.0° |
H13 | C18 | C19 | H14 | 0.0° | 0.2° |