1U2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
C16 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
C15 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
N1 | C1 | doub | 1.30Å | 1.38Å | |
C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
C18 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
O | C8 | doub | 1.22Å | 1.25Å | |
C1 | N2 | sing | 1.38Å | 1.30Å | |
C1 | C2 | sing | 1.48Å | 1.52Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | N3 | sing | 1.35Å | 1.44Å | |
C8 | N4 | sing | 1.35Å | 1.39Å | |
C2 | C3 | doub | 1.41Å | 1.46Å | Aromatic |
C7 | N3 | sing | 1.40Å | 1.41Å | |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | N4 | sing | 1.40Å | 1.42Å | |
C9 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
N4 | H8 | sing | 0.97Å | 1.00Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
N3 | H7 | sing | 0.97Å | 1.00Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
N2 | H3 | sing | 0.97Å | 1.00Å | |
N2 | H2 | sing | 0.97Å | 1.00Å | |
N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C16 | C17 | 120.0° | 119.9° |
C16 | C15 | C7 | 119.5° | 121.0° |
C16 | C15 | H14 | 120.3° | 119.5° |
C15 | C16 | H15 | 120.0° | 120.1° |
C16 | C17 | C18 | 118.7° | 121.0° |
C16 | C17 | C5 | 120.5° | 119.6° |
C17 | C16 | H15 | 120.0° | 120.1° |
C15 | C7 | N3 | 119.7° | 119.7° |
C15 | C7 | C6 | 121.3° | 120.7° |
C7 | C15 | H14 | 120.3° | 119.5° |
N1 | C1 | N2 | 120.8° | 120.0° |
N1 | C1 | C2 | 119.9° | 120.0° |
C1 | N1 | H1 | 112.0° | 120.0° |
C10 | C11 | C12 | 120.9° | 120.1° |
C11 | C10 | C9 | 118.8° | 119.9° |
C10 | C11 | H10 | 119.5° | 120.0° |
C11 | C10 | H9 | 120.6° | 120.0° |
C11 | C12 | C13 | 120.1° | 120.1° |
C11 | C12 | H11 | 120.0° | 119.9° |
C12 | C11 | H10 | 119.6° | 120.0° |
C17 | C18 | C2 | 120.3° | 119.5° |
C18 | C17 | C5 | 120.7° | 119.5° |
C17 | C18 | H16 | 119.8° | 120.3° |
C18 | C2 | C1 | 120.0° | 119.7° |
C18 | C2 | C3 | 118.6° | 120.5° |
C2 | C18 | H16 | 119.9° | 120.2° |
C10 | C9 | N4 | 119.9° | 120.1° |
C10 | C9 | C14 | 120.5° | 119.9° |
C9 | C10 | H9 | 120.6° | 120.1° |
C17 | C5 | C6 | 119.9° | 119.4° |
C17 | C5 | C4 | 119.3° | 119.7° |
O | C8 | N3 | 125.2° | 120.0° |
O | C8 | N4 | 123.1° | 120.0° |
N2 | C1 | C2 | 119.1° | 120.0° |
C1 | N2 | H3 | 120.0° | 120.0° |
C1 | N2 | H2 | 120.0° | 120.0° |
C1 | C2 | C3 | 121.4° | 119.7° |
C12 | C13 | C14 | 120.3° | 120.1° |
C12 | C13 | H12 | 119.9° | 119.9° |
C13 | C12 | H11 | 120.0° | 120.0° |
N3 | C8 | N4 | 111.7° | 120.0° |
C8 | N3 | C7 | 125.8° | 120.0° |
C8 | N3 | H7 | 117.1° | 120.0° |
C8 | N4 | C9 | 124.1° | 120.0° |
C8 | N4 | H8 | 117.9° | 120.0° |
C2 | C3 | C4 | 121.5° | 120.9° |
C2 | C3 | H4 | 119.3° | 119.6° |
N3 | C7 | C6 | 119.1° | 119.6° |
C7 | N3 | H7 | 117.1° | 120.0° |
C7 | C6 | C5 | 118.8° | 119.6° |
C7 | C6 | H6 | 120.6° | 120.2° |
N4 | C9 | C14 | 119.6° | 120.0° |
C9 | N4 | H8 | 117.9° | 120.0° |
C9 | C14 | C13 | 119.4° | 119.9° |
C9 | C14 | H13 | 120.3° | 120.1° |
C6 | C5 | C4 | 120.8° | 121.0° |
C5 | C6 | H6 | 120.6° | 120.2° |
C5 | C4 | C3 | 119.5° | 120.0° |
C5 | C4 | H5 | 120.2° | 120.0° |
C13 | C14 | H13 | 120.3° | 120.0° |
C14 | C13 | H12 | 119.9° | 120.0° |
C3 | C4 | H5 | 120.3° | 120.0° |
C4 | C3 | H4 | 119.3° | 119.6° |
H3 | N2 | H2 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C16 | C17 | H15 | 180.0° | 179.9° |
C16 | C15 | C7 | H14 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 177.0° | 180.0° |
C15 | C16 | C17 | C5 | 0.9° | 0.3° |
C16 | C15 | C7 | N3 | 179.5° | 179.9° |
C16 | C15 | C7 | C6 | 1.3° | 0.2° |
C17 | C16 | C15 | C7 | 2.0° | 0.1° |
C16 | C17 | C18 | C5 | 177.8° | 179.7° |
C16 | C17 | C18 | C2 | 178.6° | 179.7° |
C16 | C17 | C5 | C6 | 1.0° | 0.2° |
C16 | C17 | C5 | C4 | 177.9° | 180.0° |
C17 | C16 | C15 | H14 | 178.1° | 180.0° |
C16 | C17 | C18 | H16 | 1.4° | 0.1° |
C15 | C7 | N3 | C8 | 22.7° | 33.7° |
C15 | C7 | N3 | C6 | 179.2° | 179.7° |
C15 | C7 | C6 | C5 | 0.6° | 0.3° |
C15 | C7 | N3 | H7 | 157.2° | 146.2° |
C15 | C7 | C6 | H6 | 179.4° | 179.8° |
C7 | C15 | C16 | H15 | 178.0° | 180.0° |
N1 | C1 | C2 | C18 | 22.0° | 0.0° |
N1 | C1 | N2 | C2 | 175.5° | 180.0° |
N1 | C1 | C2 | C3 | 160.3° | 179.4° |
N1 | C1 | N2 | H3 | 175.5° | 180.0° |
N1 | C1 | N2 | H2 | 4.5° | 0.0° |
C10 | C11 | C12 | H10 | 180.0° | 179.4° |
C11 | C10 | C9 | H9 | 180.0° | 179.4° |
C10 | C11 | C12 | C13 | 0.4° | 0.3° |
C11 | C10 | C9 | N4 | 179.0° | 179.7° |
C11 | C10 | C9 | C14 | 0.2° | 0.6° |
C10 | C11 | C12 | H11 | 179.6° | 179.7° |
C12 | C11 | C10 | C9 | 0.8° | 0.6° |
C11 | C12 | C13 | H11 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.7° | 0.0° |
C11 | C12 | C13 | H12 | 179.4° | 179.9° |
C12 | C11 | C10 | H9 | 179.2° | 179.9° |
C17 | C18 | C2 | H16 | 180.0° | 179.8° |
C17 | C18 | C2 | C1 | 177.4° | 180.0° |
C17 | C18 | C2 | C3 | 0.4° | 0.6° |
C18 | C17 | C5 | C6 | 178.8° | 180.0° |
C18 | C17 | C5 | C4 | 0.1° | 0.2° |
C18 | C17 | C16 | H15 | 3.0° | 0.0° |
C2 | C18 | C17 | C5 | 0.8° | 0.5° |
C18 | C2 | C1 | N2 | 162.5° | 180.0° |
C18 | C2 | C1 | C3 | 177.7° | 179.4° |
C18 | C2 | C3 | C4 | 2.2° | 0.3° |
C18 | C2 | C3 | H4 | 177.8° | 179.7° |
C10 | C9 | N4 | C8 | 137.4° | 36.1° |
C10 | C9 | N4 | C14 | 179.2° | 179.7° |
C10 | C9 | C14 | C13 | 0.8° | 0.2° |
C10 | C9 | N4 | H8 | 42.5° | 143.9° |
C10 | C9 | C14 | H13 | 179.2° | 179.8° |
C9 | C10 | C11 | H10 | 179.2° | 180.0° |
C17 | C5 | C6 | C7 | 1.7° | 0.0° |
C17 | C5 | C6 | C4 | 178.9° | 179.8° |
C17 | C5 | C4 | C3 | 1.6° | 0.0° |
C17 | C5 | C6 | H6 | 178.3° | 180.0° |
C5 | C17 | C16 | H15 | 179.1° | 179.7° |
C17 | C5 | C4 | H5 | 178.4° | 180.0° |
C5 | C17 | C18 | H16 | 179.2° | 179.7° |
O | C8 | N3 | N4 | 178.9° | 179.6° |
O | C8 | N3 | C7 | 2.4° | 5.3° |
O | C8 | N4 | C9 | 1.8° | 4.5° |
O | C8 | N4 | H8 | 178.2° | 175.4° |
O | C8 | N3 | H7 | 177.6° | 174.8° |
N2 | C1 | C2 | C3 | 15.2° | 0.6° |
C1 | N2 | H3 | H2 | 180.0° | 180.0° |
N2 | C1 | N1 | H1 | 175.5° | 179.9° |
C1 | C2 | C3 | C4 | 175.6° | 179.7° |
C1 | C2 | C3 | H4 | 4.4° | 0.3° |
C1 | C2 | C18 | H16 | 2.5° | 0.2° |
C2 | C1 | N2 | H3 | 0.0° | 0.0° |
C2 | C1 | N2 | H2 | 180.0° | 180.0° |
C2 | C1 | N1 | H1 | 0.0° | 0.1° |
C12 | C13 | C14 | C9 | 1.3° | 0.0° |
C12 | C13 | C14 | H12 | 180.0° | 179.9° |
C12 | C13 | C14 | H13 | 178.7° | 180.0° |
C13 | C12 | C11 | H10 | 179.6° | 179.7° |
C8 | N3 | C7 | H7 | 180.0° | 180.0° |
C8 | N3 | C7 | C6 | 158.0° | 146.5° |
N3 | C8 | N4 | C9 | 179.3° | 175.1° |
N3 | C8 | N4 | H8 | 0.7° | 5.0° |
N4 | C8 | N3 | C7 | 178.7° | 174.4° |
C8 | N4 | C9 | H8 | 180.0° | 179.9° |
C8 | N4 | C9 | C14 | 43.4° | 144.2° |
N4 | C8 | N3 | H7 | 1.3° | 5.6° |
C2 | C3 | C4 | C5 | 2.8° | 0.0° |
C2 | C3 | C4 | H4 | 180.0° | 180.0° |
C2 | C3 | C4 | H5 | 177.2° | 179.9° |
C3 | C2 | C18 | H16 | 179.7° | 179.6° |
N3 | C7 | C6 | C5 | 178.6° | 180.0° |
N3 | C7 | C6 | H6 | 1.3° | 0.1° |
N3 | C7 | C15 | H14 | 0.5° | 0.0° |
C7 | C6 | C5 | H6 | 180.0° | 179.9° |
C7 | C6 | C5 | C4 | 177.2° | 179.7° |
C6 | C7 | N3 | H7 | 22.0° | 33.5° |
C6 | C7 | C15 | H14 | 178.8° | 179.8° |
N4 | C9 | C14 | C13 | 180.0° | 180.0° |
N4 | C9 | C14 | H13 | 0.0° | 0.1° |
N4 | C9 | C10 | H9 | 1.0° | 0.3° |
C9 | C14 | C13 | H13 | 180.0° | 180.0° |
C14 | C9 | N4 | H8 | 136.7° | 35.9° |
C9 | C14 | C13 | H12 | 178.7° | 180.0° |
C14 | C9 | C10 | H9 | 179.8° | 180.0° |
C6 | C5 | C4 | C3 | 179.4° | 179.7° |
C6 | C5 | C4 | H5 | 0.6° | 0.2° |
C5 | C4 | C3 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 2.7° | 0.2° |
C5 | C4 | C3 | H4 | 177.2° | 180.0° |
C14 | C13 | C12 | H11 | 179.3° | 180.0° |
H13 | C14 | C13 | H12 | 1.2° | 0.0° |
H12 | C13 | C12 | H11 | 0.7° | 0.0° |
H11 | C12 | C11 | H10 | 0.4° | 0.4° |
H10 | C11 | C10 | H9 | 0.8° | 0.6° |
H14 | C15 | C16 | H15 | 1.9° | 0.0° |
H5 | C4 | C3 | H4 | 2.8° | 0.0° |