0C4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
C07 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
N01 | C09 | sing | 1.39Å | 1.44Å | |
N01 | C12 | sing | 1.39Å | 1.43Å | |
O26 | C11 | doub | 1.22Å | 1.26Å | |
C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
N03 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
N03 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
C12 | N02 | sing | 1.32Å | 1.34Å | Aromatic |
C06 | C11 | sing | 1.47Å | 1.49Å | |
C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | O25 | sing | 1.35Å | 1.26Å | |
C10 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
N02 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
C13 | N04 | sing | 1.39Å | 1.44Å | |
BR2 | C21 | sing | 1.89Å | 1.93Å | |
C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
N04 | C16 | sing | 1.40Å | 1.44Å | |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
N01 | H1 | sing | 0.97Å | 1.00Å | |
N04 | H2 | sing | 0.97Å | 1.00Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C07 | H4 | sing | 1.08Å | 1.08Å | |
C08 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C15 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C20 | H12 | sing | 1.08Å | 1.08Å | |
O25 | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C08 | C09 | 120.7° | 120.1° |
C08 | C07 | C06 | 119.6° | 119.9° |
C08 | C07 | H4 | 120.2° | 120.1° |
C07 | C08 | H5 | 119.6° | 120.0° |
C08 | C09 | N01 | 118.2° | 119.9° |
C08 | C09 | C10 | 119.8° | 120.2° |
C09 | C08 | H5 | 119.7° | 119.9° |
C07 | C06 | C11 | 119.3° | 120.0° |
C07 | C06 | C05 | 120.1° | 119.8° |
C06 | C07 | H4 | 120.2° | 120.0° |
C09 | N01 | C12 | 125.8° | 120.0° |
N01 | C09 | C10 | 122.0° | 119.9° |
C09 | N01 | H1 | 117.1° | 120.0° |
N01 | C12 | N03 | 116.5° | 119.2° |
N01 | C12 | N02 | 121.1° | 119.2° |
C12 | N01 | H1 | 117.1° | 120.0° |
O26 | C11 | C06 | 119.4° | 120.0° |
O26 | C11 | O25 | 120.7° | 120.0° |
C09 | C10 | C05 | 119.6° | 120.0° |
C09 | C10 | H6 | 120.2° | 120.0° |
C12 | N03 | C15 | 120.8° | 121.0° |
N03 | C12 | N02 | 122.4° | 121.7° |
N03 | C15 | C14 | 117.8° | 119.2° |
N03 | C15 | H8 | 121.1° | 120.4° |
C12 | N02 | C13 | 120.2° | 120.6° |
C11 | C06 | C05 | 120.6° | 120.1° |
C06 | C11 | O25 | 119.9° | 120.0° |
C06 | C05 | C10 | 120.3° | 120.0° |
C06 | C05 | H3 | 119.8° | 120.0° |
C11 | O25 | H13 | 109.5° | 117.0° |
C10 | C05 | H3 | 119.9° | 120.1° |
C05 | C10 | H6 | 120.2° | 119.9° |
C15 | C14 | C13 | 121.0° | 118.5° |
C15 | C14 | H7 | 119.5° | 120.7° |
C14 | C15 | H8 | 121.1° | 120.4° |
N02 | C13 | C14 | 117.7° | 119.1° |
N02 | C13 | N04 | 122.3° | 120.5° |
C14 | C13 | N04 | 120.0° | 120.5° |
C13 | C14 | H7 | 119.5° | 120.8° |
C13 | N04 | C16 | 123.4° | 120.0° |
C13 | N04 | H2 | 118.3° | 120.0° |
BR2 | C21 | C20 | 117.4° | 120.0° |
BR2 | C21 | C16 | 121.0° | 120.0° |
C20 | C21 | C16 | 121.6° | 120.0° |
C21 | C20 | C19 | 119.1° | 120.1° |
C21 | C20 | H12 | 120.4° | 120.0° |
C21 | C16 | N04 | 120.5° | 120.1° |
C21 | C16 | C17 | 118.8° | 119.8° |
N04 | C16 | C17 | 120.7° | 120.1° |
C16 | N04 | H2 | 118.3° | 120.0° |
C20 | C19 | C18 | 119.9° | 120.1° |
C20 | C19 | H11 | 120.1° | 119.9° |
C19 | C20 | H12 | 120.4° | 119.9° |
C16 | C17 | C18 | 119.9° | 119.9° |
C16 | C17 | H9 | 120.0° | 120.0° |
C19 | C18 | C17 | 120.6° | 120.1° |
C19 | C18 | H10 | 119.7° | 119.9° |
C18 | C19 | H11 | 120.1° | 120.0° |
C18 | C17 | H9 | 120.0° | 120.1° |
C17 | C18 | H10 | 119.7° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C08 | C09 | H5 | 180.0° | 180.0° |
C08 | C07 | C06 | H4 | 180.0° | 180.0° |
C07 | C08 | C09 | N01 | 179.7° | 180.0° |
C07 | C08 | C09 | C10 | 0.3° | 0.2° |
C08 | C07 | C06 | C11 | 179.8° | 180.0° |
C08 | C07 | C06 | C05 | 0.1° | 0.0° |
C09 | C08 | C07 | C06 | 0.4° | 0.0° |
C08 | C09 | N01 | C10 | 179.4° | 179.8° |
C08 | C09 | N01 | C12 | 157.5° | 146.2° |
C08 | C09 | C10 | C05 | 0.0° | 0.5° |
C08 | C09 | N01 | H1 | 22.6° | 33.5° |
C09 | C08 | C07 | H4 | 179.6° | 180.0° |
C08 | C09 | C10 | H6 | 180.0° | 179.8° |
C07 | C06 | C11 | O26 | 25.2° | 180.0° |
C07 | C06 | C11 | C05 | 179.6° | 179.9° |
C07 | C06 | C11 | O25 | 154.1° | 0.0° |
C07 | C06 | C05 | C10 | 0.2° | 0.3° |
C07 | C06 | C05 | H3 | 179.8° | 180.0° |
C06 | C07 | C08 | H5 | 179.6° | 180.0° |
C09 | N01 | C12 | H1 | 180.0° | 179.7° |
C09 | N01 | C12 | N03 | 168.0° | 5.2° |
C09 | N01 | C12 | N02 | 12.0° | 174.7° |
N01 | C09 | C10 | C05 | 179.3° | 179.7° |
N01 | C09 | C08 | H5 | 0.3° | 0.0° |
N01 | C09 | C10 | H6 | 0.6° | 0.0° |
C12 | N01 | C09 | C10 | 23.1° | 34.0° |
N01 | C12 | N03 | N02 | 180.0° | 179.9° |
N01 | C12 | N03 | C15 | 179.7° | 180.0° |
N01 | C12 | N02 | C13 | 179.8° | 180.0° |
O26 | C11 | C06 | O25 | 179.3° | 180.0° |
O26 | C11 | C06 | C05 | 155.2° | 0.0° |
O26 | C11 | O25 | H13 | 0.0° | 0.1° |
C09 | C10 | C05 | C06 | 0.3° | 0.6° |
C09 | C10 | C05 | H6 | 180.0° | 179.7° |
C10 | C09 | N01 | H1 | 156.8° | 146.3° |
C09 | C10 | C05 | H3 | 179.7° | 179.8° |
C10 | C09 | C08 | H5 | 179.7° | 179.8° |
C12 | N03 | C15 | C14 | 0.2° | 0.0° |
N03 | C12 | N02 | C13 | 0.3° | 0.0° |
N03 | C12 | N01 | H1 | 12.0° | 174.5° |
C12 | N03 | C15 | H8 | 179.8° | 180.0° |
C15 | N03 | C12 | N02 | 0.4° | 0.0° |
N03 | C15 | C14 | H8 | 180.0° | 180.0° |
N03 | C15 | C14 | C13 | 0.1° | 0.0° |
N03 | C15 | C14 | H7 | 180.0° | 180.0° |
C12 | N02 | C13 | C14 | 0.0° | 0.0° |
C12 | N02 | C13 | N04 | 179.9° | 180.0° |
N02 | C12 | N01 | H1 | 168.0° | 5.6° |
C11 | C06 | C05 | C10 | 179.4° | 179.8° |
C11 | C06 | C05 | H3 | 0.6° | 0.1° |
C11 | C06 | C07 | H4 | 0.3° | 0.0° |
C06 | C11 | O25 | H13 | 179.3° | 179.9° |
C05 | C06 | C11 | O25 | 25.6° | 180.0° |
C06 | C05 | C10 | H3 | 180.0° | 179.7° |
C05 | C06 | C07 | H4 | 179.9° | 179.9° |
C06 | C05 | C10 | H6 | 179.7° | 179.8° |
C15 | C14 | C13 | N02 | 0.1° | 0.0° |
C15 | C14 | C13 | H7 | 180.0° | 180.0° |
C15 | C14 | C13 | N04 | 179.8° | 180.0° |
N02 | C13 | C14 | N04 | 179.9° | 180.0° |
N02 | C13 | N04 | C16 | 16.3° | 6.5° |
N02 | C13 | N04 | H2 | 163.7° | 173.5° |
N02 | C13 | C14 | H7 | 179.9° | 180.0° |
C14 | C13 | N04 | C16 | 163.6° | 173.5° |
C14 | C13 | N04 | H2 | 16.4° | 6.4° |
C13 | C14 | C15 | H8 | 179.9° | 180.0° |
C13 | N04 | C16 | C21 | 105.3° | 160.0° |
C13 | N04 | C16 | H2 | 180.0° | 179.9° |
C13 | N04 | C16 | C17 | 75.0° | 19.7° |
N04 | C13 | C14 | H7 | 0.2° | 0.0° |
BR2 | C21 | C20 | C16 | 179.4° | 179.4° |
BR2 | C21 | C16 | N04 | 0.5° | 0.3° |
BR2 | C21 | C20 | C19 | 179.6° | 180.0° |
BR2 | C21 | C16 | C17 | 179.8° | 180.0° |
BR2 | C21 | C20 | H12 | 0.4° | 0.3° |
C20 | C21 | C16 | N04 | 179.9° | 179.8° |
C21 | C20 | C19 | H12 | 180.0° | 179.7° |
C20 | C21 | C16 | C17 | 0.4° | 0.5° |
C21 | C20 | C19 | C18 | 0.1° | 0.3° |
C21 | C20 | C19 | H11 | 180.0° | 179.7° |
C21 | C16 | N04 | C17 | 179.7° | 179.7° |
C16 | C21 | C20 | C19 | 0.2° | 0.6° |
C21 | C16 | C17 | C18 | 0.4° | 0.3° |
C21 | C16 | N04 | H2 | 74.7° | 20.1° |
C21 | C16 | C17 | H9 | 179.6° | 179.7° |
C16 | C21 | C20 | H12 | 179.8° | 179.7° |
N04 | C16 | C17 | C18 | 179.9° | 179.9° |
N04 | C16 | C17 | H9 | 0.1° | 0.0° |
C20 | C19 | C18 | H11 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 0.1° | 0.0° |
C20 | C19 | C18 | H10 | 179.9° | 180.0° |
C16 | C17 | C18 | C19 | 0.3° | 0.0° |
C16 | C17 | C18 | H9 | 180.0° | 180.0° |
C17 | C16 | N04 | H2 | 105.0° | 160.2° |
C16 | C17 | C18 | H10 | 179.7° | 180.0° |
C19 | C18 | C17 | H10 | 180.0° | 180.0° |
C19 | C18 | C17 | H9 | 179.7° | 180.0° |
C18 | C19 | C20 | H12 | 179.9° | 180.0° |
C17 | C18 | C19 | H11 | 179.9° | 180.0° |
H3 | C05 | C10 | H6 | 0.3° | 0.1° |
H4 | C07 | C08 | H5 | 0.4° | 0.0° |
H7 | C14 | C15 | H8 | 0.0° | 0.0° |
H9 | C17 | C18 | H10 | 0.3° | 0.0° |
H10 | C18 | C19 | H11 | 0.1° | 0.0° |
H11 | C19 | C20 | H12 | 0.1° | 0.0° |