OWC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
N1 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
C15 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
C11 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
C11 | N | sing | 1.40Å | 1.43Å | |
C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
CL | C | sing | 1.74Å | 1.74Å | |
O | C10 | doub | 1.21Å | 1.21Å | |
N | C10 | sing | 1.33Å | 1.37Å | |
N | C9 | sing | 1.46Å | 1.48Å | |
C18 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
C10 | C6 | sing | 1.50Å | 1.52Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C6 | sing | 1.51Å | 1.52Å | |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C8 | C7 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C15 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C3 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H11 | sing | 1.08Å | 1.08Å | |
C1 | H12 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | N1 | C12 | 117.3° | 122.9° |
N1 | C13 | C14 | 124.1° | 120.2° |
N1 | C13 | H7 | 117.9° | 119.9° |
N1 | C12 | C11 | 125.1° | 121.6° |
N1 | C12 | H17 | 117.4° | 119.2° |
C13 | C14 | C15 | 123.2° | 122.0° |
C13 | C14 | C19 | 117.7° | 118.7° |
C14 | C13 | H7 | 118.0° | 119.9° |
C12 | C11 | C19 | 117.8° | 118.5° |
C12 | C11 | N | 119.4° | 120.8° |
C11 | C12 | H17 | 117.4° | 119.2° |
C15 | C14 | C19 | 119.1° | 119.3° |
C14 | C15 | C16 | 120.6° | 119.5° |
C14 | C15 | H8 | 119.7° | 120.2° |
C14 | C19 | C11 | 117.9° | 118.2° |
C14 | C19 | C18 | 118.0° | 119.6° |
C15 | C16 | C17 | 120.7° | 121.1° |
C16 | C15 | H8 | 119.7° | 120.3° |
C15 | C16 | H16 | 119.7° | 119.4° |
C19 | C11 | N | 122.7° | 120.8° |
C11 | C19 | C18 | 124.1° | 122.2° |
C11 | N | C10 | 118.4° | 118.0° |
C11 | N | C9 | 114.7° | 117.9° |
C19 | C18 | C17 | 121.0° | 119.5° |
C19 | C18 | H15 | 119.5° | 120.3° |
C16 | C17 | C18 | 120.7° | 121.0° |
C16 | C17 | H9 | 119.7° | 119.5° |
C17 | C16 | H16 | 119.7° | 119.5° |
CL | C | C5 | 118.9° | 120.0° |
CL | C | C1 | 119.3° | 120.0° |
O | C10 | N | 121.2° | 118.2° |
O | C10 | C6 | 120.8° | 118.3° |
C10 | N | C9 | 126.4° | 124.1° |
N | C10 | C6 | 117.9° | 123.5° |
N | C9 | C8 | 112.9° | 110.5° |
N | C9 | H13 | 108.6° | 109.3° |
N | C9 | H14 | 108.6° | 109.3° |
C18 | C17 | H9 | 119.7° | 119.5° |
C17 | C18 | H15 | 119.5° | 120.2° |
C10 | C6 | C4 | 111.4° | 109.4° |
C10 | C6 | C7 | 114.0° | 109.9° |
C10 | C6 | H2 | 105.5° | 109.3° |
C9 | C8 | C7 | 110.5° | 108.7° |
C9 | C8 | H5 | 109.2° | 109.6° |
C9 | C8 | H6 | 109.2° | 109.8° |
C8 | C9 | H13 | 108.6° | 109.4° |
C8 | C9 | H14 | 108.6° | 109.4° |
C5 | C | C1 | 121.7° | 120.0° |
C | C5 | C4 | 119.6° | 120.0° |
C | C5 | H1 | 120.2° | 120.1° |
C | C1 | C2 | 118.6° | 120.0° |
C | C1 | H12 | 120.7° | 120.0° |
C5 | C4 | C6 | 120.6° | 120.0° |
C5 | C4 | C3 | 119.0° | 120.0° |
C4 | C5 | H1 | 120.2° | 120.0° |
C1 | C2 | C3 | 120.3° | 120.0° |
C1 | C2 | H11 | 119.8° | 120.0° |
C2 | C1 | H12 | 120.7° | 120.0° |
C6 | C4 | C3 | 120.5° | 120.0° |
C4 | C6 | C7 | 114.0° | 109.4° |
C4 | C6 | H2 | 105.5° | 109.4° |
C4 | C3 | C2 | 120.7° | 120.0° |
C4 | C3 | H10 | 119.6° | 120.0° |
C6 | C7 | C8 | 110.2° | 108.4° |
C7 | C6 | H2 | 105.4° | 109.4° |
C6 | C7 | H3 | 109.3° | 109.7° |
C6 | C7 | H4 | 109.3° | 109.7° |
C8 | C7 | H3 | 109.3° | 109.6° |
C8 | C7 | H4 | 109.3° | 109.7° |
C7 | C8 | H5 | 109.2° | 109.6° |
C7 | C8 | H6 | 109.2° | 109.6° |
C2 | C3 | H10 | 119.7° | 120.0° |
C3 | C2 | H11 | 119.8° | 120.0° |
H3 | C7 | H4 | 109.5° | 109.6° |
H5 | C8 | H6 | 109.4° | 109.6° |
H13 | C9 | H14 | 109.5° | 109.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C13 | C14 | H7 | 180.0° | 179.9° |
C13 | N1 | C12 | C11 | 1.4° | 0.0° |
N1 | C13 | C14 | C15 | 180.0° | 180.0° |
N1 | C13 | C14 | C19 | 0.7° | 0.1° |
C13 | N1 | C12 | H17 | 178.6° | 179.9° |
C12 | N1 | C13 | C14 | 0.8° | 0.1° |
N1 | C12 | C11 | H17 | 180.0° | 180.0° |
N1 | C12 | C11 | C19 | 0.3° | 0.0° |
N1 | C12 | C11 | N | 176.8° | 179.9° |
C12 | N1 | C13 | H7 | 179.2° | 180.0° |
C13 | C14 | C15 | C19 | 179.2° | 179.9° |
C13 | C14 | C15 | C16 | 178.5° | 180.0° |
C13 | C14 | C19 | C11 | 1.8° | 0.0° |
C13 | C14 | C19 | C18 | 177.1° | 180.0° |
C13 | C14 | C15 | H8 | 1.5° | 0.0° |
C12 | C11 | C19 | C14 | 1.3° | 0.0° |
C12 | C11 | C19 | N | 177.0° | 179.9° |
C12 | C11 | C19 | C18 | 177.5° | 180.0° |
C12 | C11 | N | C10 | 83.9° | 89.9° |
C12 | C11 | N | C9 | 103.5° | 90.1° |
C14 | C15 | C16 | H8 | 180.0° | 180.0° |
C15 | C14 | C19 | C11 | 179.0° | 179.9° |
C15 | C14 | C19 | C18 | 2.2° | 0.0° |
C14 | C15 | C16 | C17 | 0.8° | 0.0° |
C15 | C14 | C13 | H7 | 0.0° | 0.1° |
C14 | C15 | C16 | H16 | 179.2° | 180.0° |
C19 | C14 | C15 | C16 | 0.7° | 0.0° |
C14 | C19 | C11 | C18 | 178.8° | 180.0° |
C14 | C19 | C11 | N | 178.3° | 180.0° |
C14 | C19 | C18 | C17 | 2.2° | 0.0° |
C19 | C14 | C13 | H7 | 179.3° | 180.0° |
C19 | C14 | C15 | H8 | 179.3° | 180.0° |
C14 | C19 | C18 | H15 | 177.8° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.8° | 0.1° |
C15 | C16 | C17 | H9 | 179.2° | 180.0° |
C19 | C11 | N | C10 | 93.0° | 90.0° |
C19 | C11 | N | C9 | 79.5° | 90.0° |
C11 | C19 | C18 | C17 | 179.0° | 179.9° |
C11 | C19 | C18 | H15 | 1.0° | 0.1° |
C19 | C11 | C12 | H17 | 179.7° | 180.0° |
N | C11 | C19 | C18 | 0.5° | 0.1° |
C11 | N | C10 | O | 5.9° | 2.2° |
C11 | N | C10 | C9 | 171.6° | 180.0° |
C11 | N | C10 | C6 | 172.6° | 177.8° |
C11 | N | C9 | C8 | 159.4° | 160.9° |
C11 | N | C9 | H13 | 38.9° | 78.7° |
C11 | N | C9 | H14 | 80.1° | 40.6° |
N | C11 | C12 | H17 | 3.2° | 0.1° |
C19 | C18 | C17 | C16 | 0.8° | 0.1° |
C19 | C18 | C17 | H15 | 180.0° | 180.0° |
C19 | C18 | C17 | H9 | 179.2° | 180.0° |
C16 | C17 | C18 | H9 | 180.0° | 179.9° |
C17 | C16 | C15 | H8 | 179.2° | 180.0° |
C16 | C17 | C18 | H15 | 179.2° | 179.9° |
CL | C | C5 | C1 | 178.1° | 179.9° |
CL | C | C5 | C4 | 176.9° | 180.0° |
CL | C | C1 | C2 | 177.5° | 179.7° |
CL | C | C5 | H1 | 3.1° | 0.0° |
CL | C | C1 | H12 | 2.5° | 0.0° |
O | C10 | N | C6 | 178.5° | 180.0° |
O | C10 | N | C9 | 177.5° | 177.8° |
O | C10 | C6 | C4 | 33.6° | 42.3° |
O | C10 | C6 | C7 | 164.4° | 162.4° |
O | C10 | C6 | H2 | 80.4° | 77.5° |
C10 | N | C9 | C8 | 12.5° | 19.0° |
N | C10 | C6 | C4 | 147.9° | 137.7° |
N | C10 | C6 | C7 | 17.0° | 17.5° |
N | C10 | C6 | H2 | 98.2° | 102.6° |
C10 | N | C9 | H13 | 133.0° | 101.3° |
C10 | N | C9 | H14 | 108.0° | 139.4° |
C9 | N | C10 | C6 | 1.0° | 2.2° |
N | C9 | C8 | H13 | 120.5° | 120.3° |
N | C9 | C8 | H14 | 120.5° | 120.3° |
N | C9 | C8 | C7 | 43.0° | 50.7° |
N | C9 | C8 | H5 | 77.2° | 170.5° |
N | C9 | C8 | H6 | 163.2° | 69.1° |
N | C9 | H13 | H14 | 118.4° | 119.4° |
C18 | C17 | C16 | H16 | 179.2° | 180.0° |
C10 | C6 | C4 | C5 | 71.6° | 60.7° |
C10 | C6 | C4 | C7 | 130.8° | 120.5° |
C10 | C6 | C4 | H2 | 113.9° | 119.7° |
C10 | C6 | C4 | C3 | 108.4° | 119.5° |
C10 | C6 | C7 | H2 | 115.2° | 120.1° |
C10 | C6 | C7 | C8 | 47.7° | 48.8° |
C10 | C6 | C7 | H3 | 72.4° | 70.9° |
C10 | C6 | C7 | H4 | 167.8° | 168.7° |
C9 | C8 | C7 | C6 | 61.1° | 67.5° |
C9 | C8 | C7 | H5 | 120.2° | 119.8° |
C9 | C8 | C7 | H6 | 120.2° | 120.0° |
C9 | C8 | C7 | H3 | 59.1° | 52.2° |
C9 | C8 | C7 | H4 | 178.9° | 172.7° |
C9 | C8 | H5 | H6 | 119.5° | 120.5° |
C8 | C9 | H13 | H14 | 118.4° | 119.6° |
C | C5 | C4 | H1 | 180.0° | 180.0° |
C5 | C | C1 | C2 | 0.6° | 0.3° |
C | C5 | C4 | C6 | 179.2° | 180.0° |
C | C5 | C4 | C3 | 0.8° | 0.2° |
C5 | C | C1 | H12 | 179.4° | 180.0° |
C1 | C | C5 | C4 | 1.3° | 0.1° |
C | C1 | C2 | H12 | 180.0° | 179.7° |
C | C1 | C2 | C3 | 0.5° | 0.3° |
C1 | C | C5 | H1 | 178.7° | 180.0° |
C | C1 | C2 | H11 | 179.5° | 179.7° |
C5 | C4 | C6 | C3 | 180.0° | 179.8° |
C5 | C4 | C6 | C7 | 59.3° | 59.7° |
C5 | C4 | C3 | C2 | 0.3° | 0.3° |
C5 | C4 | C6 | H2 | 174.5° | 179.5° |
C5 | C4 | C3 | H10 | 179.6° | 179.8° |
C1 | C2 | C3 | C4 | 1.0° | 0.0° |
C1 | C2 | C3 | H11 | 180.0° | 180.0° |
C1 | C2 | C3 | H10 | 179.0° | 180.0° |
C4 | C6 | C7 | H2 | 115.2° | 119.8° |
C4 | C6 | C7 | C8 | 177.3° | 169.0° |
C6 | C4 | C3 | C2 | 179.7° | 180.0° |
C6 | C4 | C5 | H1 | 0.8° | 0.0° |
C4 | C6 | C7 | H3 | 57.2° | 49.3° |
C4 | C6 | C7 | H4 | 62.6° | 71.2° |
C6 | C4 | C3 | H10 | 0.3° | 0.0° |
C3 | C4 | C6 | C7 | 120.7° | 120.0° |
C4 | C3 | C2 | H10 | 180.0° | 180.0° |
C3 | C4 | C5 | H1 | 179.2° | 179.7° |
C3 | C4 | C6 | H2 | 5.5° | 0.2° |
C4 | C3 | C2 | H11 | 179.0° | 180.0° |
C6 | C7 | C8 | H3 | 120.1° | 119.7° |
C6 | C7 | C8 | H4 | 120.1° | 119.8° |
C6 | C7 | H3 | H4 | 119.7° | 120.5° |
C6 | C7 | C8 | H5 | 59.1° | 172.7° |
C6 | C7 | C8 | H6 | 178.8° | 52.5° |
C8 | C7 | C6 | H2 | 67.5° | 71.2° |
C8 | C7 | H3 | H4 | 119.7° | 120.5° |
C7 | C8 | H5 | H6 | 119.5° | 120.3° |
C7 | C8 | C9 | H13 | 163.5° | 69.6° |
C7 | C8 | C9 | H14 | 77.5° | 171.1° |
C3 | C2 | C1 | H12 | 179.5° | 180.0° |
H2 | C6 | C7 | H3 | 172.4° | 169.1° |
H2 | C6 | C7 | H4 | 52.6° | 48.6° |
H3 | C7 | C8 | H5 | 179.2° | 67.5° |
H3 | C7 | C8 | H6 | 61.1° | 172.2° |
H4 | C7 | C8 | H5 | 61.0° | 52.9° |
H4 | C7 | C8 | H6 | 58.7° | 67.3° |
H5 | C8 | C9 | H13 | 43.4° | 50.2° |
H5 | C8 | C9 | H14 | 162.4° | 69.2° |
H6 | C8 | C9 | H13 | 76.3° | 170.6° |
H6 | C8 | C9 | H14 | 42.7° | 51.2° |
H8 | C15 | C16 | H16 | 0.8° | 0.0° |
H9 | C17 | C18 | H15 | 0.8° | 0.0° |
H9 | C17 | C16 | H16 | 0.8° | 0.1° |
H10 | C3 | C2 | H11 | 1.0° | 0.0° |
H11 | C2 | C1 | H12 | 0.5° | 0.0° |