ITK
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 | 1.38Å | 1.38Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
O04 | P02 | doub | 1.48Å | 1.51Å | |
C06 | C05 | sing | 1.51Å | 1.54Å | |
C06 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | P02 | sing | 1.82Å | 1.86Å | |
O03 | P02 | sing | 1.61Å | 1.51Å | |
P02 | O01 | sing | 1.61Å | 1.52Å | |
C10 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | N11 | sing | 1.40Å | 1.43Å | |
N11 | C22 | sing | 1.36Å | 1.34Å | Aromatic |
N11 | N12 | sing | 1.40Å | 1.32Å | Aromatic |
C22 | C14 | doub | 1.36Å | 1.44Å | Aromatic |
N12 | N13 | doub | 1.29Å | 1.32Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.49Å | 1.51Å | |
C14 | N13 | sing | 1.34Å | 1.34Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.53Å | |
C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | H1 | sing | 1.08Å | 1.08Å | |
C20 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
O01 | H5 | sing | 0.97Å | 0.95Å | |
O03 | H6 | sing | 0.97Å | 0.95Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.08Å | 1.08Å | |
C08 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C08 | C09 | 120.1° | 120.0° |
C08 | C07 | C06 | 120.6° | 120.1° |
C08 | C07 | H9 | 119.7° | 120.0° |
C07 | C08 | H10 | 120.0° | 119.9° |
C08 | C09 | C10 | 118.9° | 120.0° |
C09 | C08 | H10 | 120.0° | 120.0° |
C08 | C09 | H11 | 120.6° | 120.0° |
C07 | C06 | C05 | 120.7° | 120.0° |
C07 | C06 | C23 | 119.4° | 120.1° |
C06 | C07 | H9 | 119.7° | 119.9° |
C09 | C10 | C23 | 121.5° | 119.8° |
C09 | C10 | N11 | 120.1° | 120.1° |
C10 | C09 | H11 | 120.6° | 120.0° |
O04 | P02 | C05 | 109.3° | 109.5° |
O04 | P02 | O03 | 107.8° | 109.5° |
O04 | P02 | O01 | 108.8° | 109.5° |
C05 | C06 | C23 | 119.9° | 120.0° |
C06 | C05 | P02 | 108.5° | 109.5° |
C06 | C05 | H7 | 109.7° | 109.5° |
C06 | C05 | H8 | 109.7° | 109.5° |
C06 | C23 | C10 | 119.5° | 119.9° |
C06 | C23 | H16 | 120.3° | 120.0° |
C05 | P02 | O03 | 110.9° | 109.5° |
C05 | P02 | O01 | 107.1° | 109.5° |
P02 | C05 | H7 | 109.7° | 109.5° |
P02 | C05 | H8 | 109.7° | 109.4° |
O03 | P02 | O01 | 112.9° | 109.5° |
P02 | O03 | H6 | 109.5° | 114.0° |
P02 | O01 | H5 | 109.5° | 114.0° |
C23 | C10 | N11 | 118.4° | 120.1° |
C10 | C23 | H16 | 120.2° | 120.0° |
C10 | N11 | C22 | 127.2° | 126.7° |
C10 | N11 | N12 | 123.2° | 126.8° |
C22 | N11 | N12 | 109.6° | 106.5° |
N11 | C22 | C14 | 104.8° | 106.7° |
N11 | C22 | H4 | 127.6° | 126.6° |
N11 | N12 | N13 | 110.2° | 108.3° |
C22 | C14 | C15 | 128.9° | 125.7° |
C22 | C14 | N13 | 106.6° | 108.7° |
C14 | C22 | H4 | 127.6° | 126.7° |
N12 | N13 | C14 | 108.8° | 109.8° |
C17 | C16 | C15 | 119.6° | 119.9° |
C16 | C17 | C18 | 119.3° | 120.1° |
C16 | C17 | H1 | 120.3° | 120.0° |
C17 | C16 | H12 | 120.2° | 120.1° |
C16 | C15 | C14 | 121.3° | 120.1° |
C16 | C15 | C21 | 121.0° | 119.8° |
C15 | C16 | H12 | 120.2° | 120.0° |
C15 | C14 | N13 | 124.3° | 125.6° |
C14 | C15 | C21 | 117.6° | 120.1° |
C17 | C18 | C19 | 120.0° | 119.8° |
C17 | C18 | C20 | 121.0° | 120.3° |
C18 | C17 | H1 | 120.3° | 119.9° |
C15 | C21 | C20 | 119.2° | 119.9° |
C15 | C21 | H3 | 120.4° | 120.1° |
C19 | C18 | C20 | 119.0° | 119.9° |
C18 | C19 | H13 | 109.5° | 109.5° |
C18 | C19 | H14 | 109.4° | 109.5° |
C18 | C19 | H15 | 109.5° | 109.5° |
C18 | C20 | C21 | 119.8° | 120.1° |
C18 | C20 | H2 | 120.1° | 120.0° |
C21 | C20 | H2 | 120.1° | 120.0° |
C20 | C21 | H3 | 120.4° | 120.0° |
H7 | C05 | H8 | 109.5° | 109.5° |
H13 | C19 | H14 | 109.5° | 109.5° |
H13 | C19 | H15 | 109.4° | 109.4° |
H14 | C19 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C08 | C09 | H10 | 180.0° | 179.3° |
C08 | C07 | C06 | H9 | 180.0° | 179.6° |
C07 | C08 | C09 | C10 | 0.5° | 0.4° |
C08 | C07 | C06 | C05 | 179.7° | 179.6° |
C08 | C07 | C06 | C23 | 0.7° | 0.5° |
C07 | C08 | C09 | H11 | 179.4° | 179.6° |
C09 | C08 | C07 | C06 | 0.5° | 0.7° |
C08 | C09 | C10 | H11 | 180.0° | 180.0° |
C08 | C09 | C10 | C23 | 1.5° | 0.0° |
C08 | C09 | C10 | N11 | 179.9° | 179.7° |
C09 | C08 | C07 | H9 | 179.4° | 179.7° |
C07 | C06 | C05 | C23 | 179.0° | 179.9° |
C07 | C06 | C05 | P02 | 104.4° | 90.0° |
C07 | C06 | C23 | C10 | 0.2° | 0.1° |
C07 | C06 | C05 | H7 | 15.4° | 150.0° |
C07 | C06 | C05 | H8 | 135.7° | 30.0° |
C06 | C07 | C08 | H10 | 179.5° | 180.0° |
C07 | C06 | C23 | H16 | 179.8° | 180.0° |
C09 | C10 | C23 | C06 | 1.3° | 0.2° |
C09 | C10 | C23 | N11 | 178.5° | 179.7° |
C09 | C10 | N11 | C22 | 2.3° | 0.3° |
C09 | C10 | N11 | N12 | 178.8° | 179.7° |
C10 | C09 | C08 | H10 | 179.5° | 179.7° |
C09 | C10 | C23 | H16 | 178.7° | 179.7° |
O04 | P02 | C05 | C06 | 49.7° | 55.0° |
O04 | P02 | C05 | O03 | 118.7° | 120.0° |
O04 | P02 | C05 | O01 | 117.7° | 120.0° |
O04 | P02 | O03 | O01 | 120.2° | 120.0° |
O04 | P02 | O01 | H5 | 0.0° | 180.0° |
O04 | P02 | O03 | H6 | 0.0° | 60.0° |
O04 | P02 | C05 | H7 | 70.2° | 175.0° |
O04 | P02 | C05 | H8 | 169.5° | 65.0° |
C06 | C05 | P02 | H7 | 119.9° | 120.0° |
C06 | C05 | P02 | H8 | 119.9° | 120.0° |
C06 | C05 | P02 | O03 | 168.4° | 175.0° |
C06 | C05 | P02 | O01 | 68.0° | 65.0° |
C05 | C06 | C23 | C10 | 178.8° | 180.0° |
C06 | C05 | H7 | H8 | 120.4° | 120.0° |
C05 | C06 | C07 | H9 | 0.3° | 0.0° |
C05 | C06 | C23 | H16 | 1.2° | 0.1° |
C23 | C06 | C05 | P02 | 74.5° | 90.1° |
C06 | C23 | C10 | H16 | 180.0° | 180.0° |
C06 | C23 | C10 | N11 | 179.8° | 179.9° |
C23 | C06 | C05 | H7 | 165.6° | 29.9° |
C23 | C06 | C05 | H8 | 45.3° | 150.0° |
C23 | C06 | C07 | H9 | 179.3° | 179.9° |
C05 | P02 | O03 | O01 | 120.2° | 120.0° |
C05 | P02 | O01 | H5 | 118.0° | 60.0° |
C05 | P02 | O03 | H6 | 119.6° | 180.0° |
P02 | C05 | H7 | H8 | 120.4° | 120.0° |
O03 | P02 | O01 | H5 | 119.6° | 60.0° |
O03 | P02 | C05 | H7 | 48.5° | 65.0° |
O03 | P02 | C05 | H8 | 71.7° | 55.0° |
O01 | P02 | O03 | H6 | 120.2° | 60.0° |
O01 | P02 | C05 | H7 | 172.1° | 55.0° |
O01 | P02 | C05 | H8 | 51.9° | 175.0° |
C23 | C10 | N11 | C22 | 176.2° | 180.0° |
C23 | C10 | N11 | N12 | 2.7° | 0.0° |
C23 | C10 | C09 | H11 | 178.5° | 180.0° |
C10 | N11 | C22 | N12 | 179.0° | 180.0° |
C10 | N11 | C22 | C14 | 179.9° | 180.0° |
C10 | N11 | N12 | N13 | 179.1° | 180.0° |
C10 | N11 | C22 | H4 | 0.2° | 0.1° |
N11 | C10 | C09 | H11 | 0.0° | 0.3° |
N11 | C10 | C23 | H16 | 0.2° | 0.0° |
N11 | C22 | C14 | H4 | 180.0° | 179.8° |
C22 | N11 | N12 | N13 | 0.0° | 0.0° |
N11 | C22 | C14 | C15 | 177.8° | 180.0° |
N11 | C22 | C14 | N13 | 1.9° | 0.0° |
N12 | N11 | C22 | C14 | 1.2° | 0.0° |
N11 | N12 | N13 | C14 | 1.2° | 0.0° |
N12 | N11 | C22 | H4 | 178.8° | 179.9° |
C22 | C14 | N13 | N12 | 1.9° | 0.0° |
C22 | C14 | C15 | C16 | 0.6° | 0.3° |
C22 | C14 | C15 | N13 | 175.3° | 180.0° |
C22 | C14 | C15 | C21 | 175.6° | 180.0° |
N12 | N13 | C14 | C15 | 178.0° | 180.0° |
C17 | C16 | C15 | H12 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 177.6° | 179.8° |
C16 | C17 | C18 | H1 | 180.0° | 179.7° |
C17 | C16 | C15 | C21 | 1.5° | 0.1° |
C16 | C17 | C18 | C19 | 179.7° | 179.7° |
C16 | C17 | C18 | C20 | 0.3° | 0.4° |
C16 | C15 | C14 | C21 | 176.2° | 179.7° |
C16 | C15 | C14 | N13 | 175.9° | 179.7° |
C15 | C16 | C17 | C18 | 1.0° | 0.1° |
C16 | C15 | C21 | C20 | 1.4° | 0.3° |
C15 | C16 | C17 | H1 | 179.1° | 179.7° |
C16 | C15 | C21 | H3 | 178.6° | 179.7° |
C14 | C15 | C21 | C20 | 177.6° | 180.0° |
C14 | C15 | C21 | H3 | 2.4° | 0.0° |
C15 | C14 | C22 | H4 | 2.2° | 0.1° |
C14 | C15 | C16 | H12 | 2.4° | 0.4° |
N13 | C14 | C15 | C21 | 0.3° | 0.0° |
N13 | C14 | C22 | H4 | 178.1° | 179.9° |
C17 | C18 | C19 | C20 | 179.4° | 179.9° |
C17 | C18 | C20 | C21 | 0.2° | 0.6° |
C17 | C18 | C20 | H2 | 179.8° | 180.0° |
C18 | C17 | C16 | H12 | 179.0° | 179.9° |
C17 | C18 | C19 | H13 | 89.7° | 90.0° |
C17 | C18 | C19 | H14 | 150.3° | 150.0° |
C17 | C18 | C19 | H15 | 30.3° | 30.0° |
C15 | C21 | C20 | C18 | 0.8° | 0.6° |
C15 | C21 | C20 | H3 | 180.0° | 180.0° |
C15 | C21 | C20 | H2 | 179.2° | 180.0° |
C21 | C15 | C16 | H12 | 178.5° | 179.9° |
C19 | C18 | C20 | C21 | 179.6° | 179.5° |
C19 | C18 | C17 | H1 | 0.3° | 0.0° |
C19 | C18 | C20 | H2 | 0.4° | 0.1° |
C18 | C19 | H13 | H14 | 120.0° | 120.0° |
C18 | C19 | H13 | H15 | 120.0° | 120.1° |
C18 | C19 | H14 | H15 | 120.0° | 120.0° |
C18 | C20 | C21 | H2 | 180.0° | 179.4° |
C20 | C18 | C17 | H1 | 179.7° | 180.0° |
C18 | C20 | C21 | H3 | 179.2° | 179.4° |
C20 | C18 | C19 | H13 | 89.7° | 90.0° |
C20 | C18 | C19 | H14 | 30.3° | 30.0° |
C20 | C18 | C19 | H15 | 150.3° | 150.0° |
H1 | C17 | C16 | H12 | 0.9° | 0.4° |
H2 | C20 | C21 | H3 | 0.7° | 0.0° |
H9 | C07 | C08 | H10 | 0.6° | 0.5° |
H10 | C08 | C09 | H11 | 0.6° | 0.3° |
H13 | C19 | H14 | H15 | 120.0° | 119.9° |