68R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C06 | sing | 1.74Å | 1.74Å | |
C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
C05 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
C05 | C10 | sing | 1.47Å | 1.50Å | |
C04 | N07 | sing | 1.36Å | 1.39Å | |
O11 | C10 | doub | 1.22Å | 1.24Å | |
C10 | N09 | sing | 1.35Å | 1.42Å | |
N07 | C08 | doub | 1.30Å | 1.31Å | |
N09 | C08 | sing | 1.36Å | 1.37Å | |
N09 | C13 | sing | 1.40Å | 1.45Å | |
C08 | C19 | sing | 1.51Å | 1.53Å | |
C32 | N33 | sing | 1.35Å | 1.36Å | Aromatic |
C32 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
N33 | N34 | sing | 1.40Å | 1.34Å | Aromatic |
C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.53Å | 1.52Å | |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | N21 | sing | 1.47Å | 1.47Å | |
N34 | C35 | doub | 1.31Å | 1.34Å | Aromatic |
C31 | C30 | sing | 1.43Å | 1.43Å | |
C31 | C35 | sing | 1.41Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
N21 | C22 | sing | 1.38Å | 1.40Å | |
C30 | C29 | trip | 1.17Å | 1.21Å | |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C29 | C23 | sing | 1.43Å | 1.42Å | |
C22 | C23 | doub | 1.41Å | 1.37Å | Aromatic |
C22 | N27 | sing | 1.33Å | 1.32Å | Aromatic |
C23 | C24 | sing | 1.41Å | 1.42Å | Aromatic |
N27 | C26 | doub | 1.32Å | 1.35Å | Aromatic |
C24 | N28 | sing | 1.38Å | 1.38Å | |
C24 | N25 | doub | 1.33Å | 1.35Å | Aromatic |
C26 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
C01 | H7 | sing | 1.08Å | 1.08Å | |
C02 | H8 | sing | 1.08Å | 1.08Å | |
C03 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
N21 | H14 | sing | 0.97Å | 1.00Å | |
N28 | H15 | sing | 0.97Å | 1.00Å | |
N28 | H16 | sing | 0.97Å | 1.00Å | |
C32 | H17 | sing | 1.08Å | 1.08Å | |
N33 | H18 | sing | 0.97Å | 1.00Å | |
C35 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C06 | C01 | 113.0° | 120.3° |
CL1 | C06 | C05 | 125.7° | 120.2° |
C02 | C01 | C06 | 120.4° | 120.6° |
C01 | C02 | C03 | 118.8° | 120.8° |
C02 | C01 | H7 | 119.8° | 119.7° |
C01 | C02 | H8 | 120.6° | 119.6° |
C01 | C06 | C05 | 121.3° | 119.5° |
C06 | C01 | H7 | 119.8° | 119.7° |
C02 | C03 | C04 | 122.0° | 119.8° |
C03 | C02 | H8 | 120.6° | 119.6° |
C02 | C03 | H9 | 119.0° | 120.1° |
C06 | C05 | C04 | 117.8° | 120.0° |
C06 | C05 | C10 | 126.4° | 121.9° |
C03 | C04 | C05 | 119.7° | 119.3° |
C03 | C04 | N07 | 117.0° | 121.6° |
C04 | C03 | H9 | 119.0° | 120.1° |
C04 | C05 | C10 | 115.8° | 118.0° |
C05 | C04 | N07 | 123.3° | 119.0° |
C05 | C10 | O11 | 120.1° | 121.2° |
C05 | C10 | N09 | 117.0° | 117.4° |
C04 | N07 | C08 | 120.1° | 121.6° |
O11 | C10 | N09 | 122.8° | 121.4° |
C10 | N09 | C08 | 120.5° | 120.6° |
C10 | N09 | C13 | 117.5° | 119.7° |
N07 | C08 | N09 | 123.2° | 123.3° |
N07 | C08 | C19 | 115.1° | 118.3° |
C08 | N09 | C13 | 121.8° | 119.7° |
N09 | C08 | C19 | 121.6° | 118.3° |
N09 | C13 | C18 | 124.4° | 120.0° |
N09 | C13 | C14 | 117.7° | 120.1° |
C08 | C19 | C20 | 103.9° | 109.5° |
C08 | C19 | N21 | 111.2° | 109.4° |
C08 | C19 | H13 | 108.8° | 109.5° |
N33 | C32 | C31 | 106.6° | 107.4° |
C32 | N33 | N34 | 113.8° | 108.4° |
N33 | C32 | H17 | 126.7° | 126.3° |
C32 | N33 | H18 | 123.1° | 125.9° |
C32 | C31 | C30 | 128.3° | 126.4° |
C32 | C31 | C35 | 103.7° | 107.3° |
C31 | C32 | H17 | 126.7° | 126.3° |
N33 | N34 | C35 | 102.5° | 108.8° |
N34 | N33 | H18 | 123.1° | 125.8° |
C18 | C13 | C14 | 118.0° | 119.9° |
C13 | C18 | C17 | 118.8° | 119.9° |
C13 | C18 | H12 | 120.6° | 120.0° |
C13 | C14 | C15 | 122.5° | 120.0° |
C13 | C14 | H10 | 118.7° | 120.0° |
C18 | C17 | C16 | 122.2° | 120.1° |
C18 | C17 | H2 | 118.9° | 120.0° |
C17 | C18 | H12 | 120.6° | 120.0° |
C20 | C19 | N21 | 114.2° | 109.5° |
C19 | C20 | H3 | 109.5° | 109.5° |
C19 | C20 | H4 | 109.5° | 109.5° |
C19 | C20 | H5 | 109.5° | 109.5° |
C20 | C19 | H13 | 108.9° | 109.5° |
C14 | C15 | C16 | 119.2° | 120.1° |
C14 | C15 | H1 | 120.4° | 120.0° |
C15 | C14 | H10 | 118.7° | 120.0° |
C19 | N21 | C22 | 125.7° | 120.0° |
N21 | C19 | H13 | 109.5° | 109.5° |
C19 | N21 | H14 | 105.3° | 120.0° |
N34 | C35 | C31 | 113.5° | 108.1° |
N34 | C35 | H19 | 123.3° | 125.9° |
C30 | C31 | C35 | 128.0° | 126.3° |
C31 | C30 | C29 | 175.6° | 180.0° |
C31 | C35 | H19 | 123.3° | 126.0° |
C17 | C16 | C15 | 119.3° | 120.1° |
C16 | C17 | H2 | 118.9° | 120.0° |
C17 | C16 | H11 | 120.3° | 119.9° |
N21 | C22 | C23 | 121.0° | 120.6° |
N21 | C22 | N27 | 119.0° | 120.6° |
C22 | N21 | H14 | 105.3° | 120.0° |
C30 | C29 | C23 | 176.0° | 180.0° |
C16 | C15 | H1 | 120.4° | 119.9° |
C15 | C16 | H11 | 120.4° | 119.9° |
C29 | C23 | C22 | 119.5° | 121.0° |
C29 | C23 | C24 | 122.9° | 121.0° |
C23 | C22 | N27 | 119.9° | 118.9° |
C22 | C23 | C24 | 117.6° | 118.0° |
C22 | N27 | C26 | 118.6° | 121.0° |
C23 | C24 | N28 | 123.7° | 120.6° |
C23 | C24 | N25 | 123.1° | 118.8° |
N27 | C26 | N25 | 127.3° | 122.3° |
N27 | C26 | H6 | 116.3° | 118.9° |
N28 | C24 | N25 | 113.2° | 120.6° |
C24 | N28 | H15 | 109.5° | 120.0° |
C24 | N28 | H16 | 109.5° | 120.0° |
C24 | N25 | C26 | 113.4° | 121.0° |
N25 | C26 | H6 | 116.3° | 118.8° |
H3 | C20 | H4 | 109.4° | 109.5° |
H3 | C20 | H5 | 109.5° | 109.4° |
H4 | C20 | H5 | 109.5° | 109.5° |
H15 | N28 | H16 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C06 | C01 | C02 | 179.1° | 180.0° |
CL1 | C06 | C01 | C05 | 179.8° | 180.0° |
CL1 | C06 | C05 | C04 | 180.0° | 180.0° |
CL1 | C06 | C05 | C10 | 1.1° | 0.1° |
CL1 | C06 | C01 | H7 | 0.9° | 0.0° |
C02 | C01 | C06 | H7 | 180.0° | 179.9° |
C01 | C02 | C03 | H8 | 180.0° | 180.0° |
C02 | C01 | C06 | C05 | 1.2° | 0.0° |
C01 | C02 | C03 | C04 | 0.6° | 0.0° |
C01 | C02 | C03 | H9 | 179.4° | 180.0° |
C06 | C01 | C02 | C03 | 0.7° | 0.0° |
C01 | C06 | C05 | C04 | 0.3° | 0.0° |
C01 | C06 | C05 | C10 | 178.7° | 180.0° |
C06 | C01 | C02 | H8 | 179.3° | 180.0° |
C02 | C03 | C04 | H9 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 1.5° | 0.0° |
C02 | C03 | C04 | N07 | 179.7° | 180.0° |
C03 | C02 | C01 | H7 | 179.3° | 180.0° |
C06 | C05 | C04 | C03 | 1.0° | 0.0° |
C06 | C05 | C04 | C10 | 179.1° | 179.9° |
C06 | C05 | C04 | N07 | 179.8° | 180.0° |
C06 | C05 | C10 | O11 | 0.5° | 0.2° |
C06 | C05 | C10 | N09 | 179.0° | 180.0° |
C05 | C06 | C01 | H7 | 178.8° | 180.0° |
C03 | C04 | C05 | N07 | 178.8° | 180.0° |
C03 | C04 | C05 | C10 | 179.9° | 180.0° |
C03 | C04 | N07 | C08 | 180.0° | 180.0° |
C04 | C03 | C02 | H8 | 179.4° | 180.0° |
C04 | C05 | C10 | O11 | 179.5° | 179.7° |
C04 | C05 | C10 | N09 | 2.0° | 0.0° |
C05 | C04 | N07 | C08 | 1.2° | 0.0° |
C05 | C04 | C03 | H9 | 178.5° | 180.0° |
C10 | C05 | C04 | N07 | 1.1° | 0.1° |
C05 | C10 | O11 | N09 | 178.4° | 179.7° |
C05 | C10 | N09 | C08 | 3.0° | 0.0° |
C05 | C10 | N09 | C13 | 178.5° | 180.0° |
C04 | N07 | C08 | N09 | 2.1° | 0.0° |
C04 | N07 | C08 | C19 | 179.3° | 180.0° |
N07 | C04 | C03 | H9 | 0.4° | 0.1° |
O11 | C10 | N09 | C08 | 178.5° | 179.8° |
O11 | C10 | N09 | C13 | 3.0° | 0.3° |
C10 | N09 | C08 | N07 | 3.2° | 0.1° |
C10 | N09 | C08 | C13 | 175.3° | 180.0° |
C10 | N09 | C08 | C19 | 179.9° | 180.0° |
C10 | N09 | C13 | C18 | 99.6° | 96.9° |
C10 | N09 | C13 | C14 | 80.0° | 82.8° |
N07 | C08 | N09 | C19 | 176.9° | 179.9° |
N07 | C08 | N09 | C13 | 178.5° | 180.0° |
N07 | C08 | C19 | C20 | 87.6° | 14.6° |
N07 | C08 | C19 | N21 | 35.7° | 105.4° |
N07 | C08 | C19 | H13 | 156.5° | 134.6° |
C08 | N09 | C13 | C18 | 84.9° | 83.0° |
C08 | N09 | C13 | C14 | 95.4° | 97.2° |
N09 | C08 | C19 | C20 | 89.5° | 165.3° |
N09 | C08 | C19 | N21 | 147.1° | 74.7° |
N09 | C08 | C19 | H13 | 26.4° | 45.3° |
C13 | N09 | C08 | C19 | 4.6° | 0.0° |
N09 | C13 | C18 | C14 | 179.7° | 179.7° |
N09 | C13 | C18 | C17 | 180.0° | 179.7° |
N09 | C13 | C14 | C15 | 179.3° | 179.7° |
N09 | C13 | C14 | H10 | 0.7° | 0.3° |
N09 | C13 | C18 | H12 | 0.1° | 0.3° |
C08 | C19 | C20 | N21 | 121.4° | 120.0° |
C08 | C19 | C20 | H13 | 115.8° | 120.0° |
C08 | C19 | N21 | H13 | 120.3° | 120.0° |
C08 | C19 | N21 | C22 | 83.1° | 155.0° |
C08 | C19 | C20 | H3 | 180.0° | 61.9° |
C08 | C19 | C20 | H4 | 60.0° | 58.1° |
C08 | C19 | C20 | H5 | 60.0° | 178.2° |
C08 | C19 | N21 | H14 | 39.0° | 25.0° |
N33 | C32 | C31 | H17 | 180.0° | 180.0° |
C32 | N33 | N34 | H18 | 180.0° | 180.0° |
C32 | N33 | N34 | C35 | 0.4° | 0.3° |
N33 | C32 | C31 | C30 | 179.1° | 179.9° |
N33 | C32 | C31 | C35 | 0.8° | 0.2° |
C31 | C32 | N33 | N34 | 0.3° | 0.0° |
C32 | C31 | C35 | N34 | 1.2° | 0.4° |
C32 | C31 | C30 | C35 | 177.9° | 179.6° |
C32 | C31 | C30 | C29 | 21.0° | 82.0° |
C31 | C32 | N33 | H18 | 179.7° | 180.0° |
C32 | C31 | C35 | H19 | 178.8° | 179.8° |
N33 | N34 | C35 | C31 | 1.0° | 0.4° |
N34 | N33 | C32 | H17 | 179.7° | 180.0° |
N33 | N34 | C35 | H19 | 179.0° | 179.8° |
C13 | C18 | C17 | H12 | 180.0° | 180.0° |
C18 | C13 | C14 | C15 | 0.4° | 0.0° |
C13 | C18 | C17 | C16 | 0.7° | 0.0° |
C13 | C18 | C17 | H2 | 179.3° | 180.0° |
C18 | C13 | C14 | H10 | 179.6° | 180.0° |
C14 | C13 | C18 | C17 | 0.4° | 0.0° |
C13 | C14 | C15 | H10 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.9° | 0.0° |
C13 | C14 | C15 | H1 | 179.1° | 180.0° |
C14 | C13 | C18 | H12 | 179.6° | 180.0° |
C18 | C17 | C16 | H2 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 0.2° | 0.0° |
C18 | C17 | C16 | H11 | 179.8° | 179.9° |
C20 | C19 | N21 | H13 | 122.5° | 120.0° |
C20 | C19 | N21 | C22 | 159.7° | 85.0° |
C19 | C20 | H3 | H4 | 120.0° | 120.0° |
C19 | C20 | H3 | H5 | 120.0° | 120.0° |
C19 | C20 | H4 | H5 | 120.0° | 120.0° |
C20 | C19 | N21 | H14 | 78.1° | 95.0° |
C14 | C15 | C16 | C17 | 0.6° | 0.0° |
C14 | C15 | C16 | H1 | 180.0° | 179.9° |
C14 | C15 | C16 | H11 | 179.4° | 180.0° |
C19 | N21 | C22 | H14 | 122.2° | 180.0° |
C19 | N21 | C22 | C23 | 174.8° | 180.0° |
C19 | N21 | C22 | N27 | 6.8° | 0.3° |
N21 | C19 | C20 | H3 | 58.6° | 58.0° |
N21 | C19 | C20 | H4 | 61.4° | 178.1° |
N21 | C19 | C20 | H5 | 178.6° | 61.9° |
N34 | C35 | C31 | C30 | 179.4° | 179.9° |
N34 | C35 | C31 | H19 | 180.0° | 179.8° |
C35 | N34 | N33 | H18 | 179.6° | 179.7° |
C31 | C30 | C29 | C23 | 53.9° | 179.3° |
C30 | C31 | C32 | H17 | 0.9° | 0.1° |
C30 | C31 | C35 | H19 | 0.5° | 0.1° |
C35 | C31 | C30 | C29 | 161.2° | 98.4° |
C35 | C31 | C32 | H17 | 179.2° | 179.8° |
C17 | C16 | C15 | H11 | 180.0° | 180.0° |
C17 | C16 | C15 | H1 | 179.4° | 179.9° |
C16 | C17 | C18 | H12 | 179.3° | 180.0° |
N21 | C22 | C23 | C29 | 2.8° | 0.3° |
N21 | C22 | C23 | N27 | 178.4° | 179.8° |
N21 | C22 | C23 | C24 | 177.6° | 179.7° |
N21 | C22 | N27 | C26 | 177.0° | 179.7° |
C22 | N21 | C19 | H13 | 37.2° | 35.0° |
C30 | C29 | C23 | C22 | 40.3° | 97.7° |
C30 | C29 | C23 | C24 | 140.1° | 82.3° |
C15 | C16 | C17 | H2 | 179.8° | 180.0° |
C16 | C15 | C14 | H10 | 179.1° | 179.9° |
C29 | C23 | C22 | C24 | 179.6° | 180.0° |
C29 | C23 | C22 | N27 | 178.8° | 180.0° |
C29 | C23 | C24 | N28 | 0.9° | 0.0° |
C29 | C23 | C24 | N25 | 179.5° | 180.0° |
C23 | C22 | N27 | C26 | 1.4° | 0.0° |
C22 | C23 | C24 | N28 | 179.5° | 180.0° |
C22 | C23 | C24 | N25 | 0.1° | 0.0° |
C23 | C22 | N21 | H14 | 52.6° | 0.0° |
N27 | C22 | C23 | C24 | 0.8° | 0.0° |
C22 | N27 | C26 | N25 | 1.5° | 0.0° |
C22 | N27 | C26 | H6 | 178.5° | 180.0° |
N27 | C22 | N21 | H14 | 129.0° | 179.7° |
C23 | C24 | N28 | N25 | 179.7° | 180.0° |
C23 | C24 | N25 | C26 | 0.1° | 0.1° |
C23 | C24 | N28 | H15 | 179.6° | 180.0° |
C23 | C24 | N28 | H16 | 60.3° | 0.0° |
N27 | C26 | N25 | C24 | 0.8° | 0.1° |
N27 | C26 | N25 | H6 | 180.0° | 179.9° |
N28 | C24 | N25 | C26 | 179.6° | 179.9° |
C24 | N28 | H15 | H16 | 120.0° | 180.0° |
C24 | N25 | C26 | H6 | 179.2° | 180.0° |
N25 | C24 | N28 | H15 | 0.0° | 0.0° |
N25 | C24 | N28 | H16 | 120.0° | 180.0° |
H1 | C15 | C14 | H10 | 0.9° | 0.0° |
H1 | C15 | C16 | H11 | 0.6° | 0.1° |
H2 | C17 | C16 | H11 | 0.2° | 0.0° |
H2 | C17 | C18 | H12 | 0.7° | 0.0° |
H3 | C20 | H4 | H5 | 120.0° | 120.0° |
H3 | C20 | C19 | H13 | 64.2° | 178.0° |
H4 | C20 | C19 | H13 | 175.8° | 61.9° |
H5 | C20 | C19 | H13 | 55.8° | 58.1° |
H7 | C01 | C02 | H8 | 0.7° | 0.1° |
H8 | C02 | C03 | H9 | 0.6° | 0.1° |
H13 | C19 | N21 | H14 | 159.3° | 145.0° |
H17 | C32 | N33 | H18 | 0.3° | 0.0° |