76C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N07 | C03 | sing | 1.38Å | 1.39Å | |
N04 | C03 | doub | 1.33Å | 1.35Å | Aromatic |
N04 | C05 | sing | 1.33Å | 1.34Å | Aromatic |
N08 | C05 | sing | 1.38Å | 1.38Å | |
C03 | C02 | sing | 1.41Å | 1.39Å | Aromatic |
C05 | N06 | doub | 1.33Å | 1.35Å | Aromatic |
C02 | C10 | sing | 1.43Å | 1.43Å | |
C02 | C01 | doub | 1.41Å | 1.40Å | Aromatic |
N06 | C01 | sing | 1.33Å | 1.35Å | Aromatic |
C10 | N11 | trip | 1.14Å | 1.16Å | |
C01 | N09 | sing | 1.38Å | 1.40Å | |
N28 | C29 | doub | 1.32Å | 1.35Å | Aromatic |
N28 | C27 | sing | 1.32Å | 1.35Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
N09 | C12 | sing | 1.46Å | 1.46Å | |
F33 | C30 | sing | 1.35Å | 1.34Å | |
C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
C30 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.52Å | |
C12 | C14 | sing | 1.51Å | 1.54Å | |
C26 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
C26 | N15 | sing | 1.40Å | 1.43Å | |
C31 | C32 | sing | 1.51Å | 1.50Å | |
C14 | N15 | sing | 1.36Å | 1.39Å | |
C14 | N19 | doub | 1.30Å | 1.30Å | |
N15 | C16 | sing | 1.35Å | 1.41Å | |
N19 | C18 | sing | 1.36Å | 1.40Å | |
C16 | O25 | doub | 1.22Å | 1.23Å | |
C16 | C17 | sing | 1.47Å | 1.49Å | |
C18 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
C18 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | CL2 | sing | 1.74Å | 1.73Å | |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.08Å | 1.08Å | |
C22 | H5 | sing | 1.08Å | 1.08Å | |
N07 | H6 | sing | 0.97Å | 1.00Å | |
N07 | H7 | sing | 0.97Å | 1.00Å | |
N08 | H8 | sing | 0.97Å | 1.00Å | |
N08 | H9 | sing | 0.97Å | 1.00Å | |
N09 | H10 | sing | 0.97Å | 1.00Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.08Å | 1.08Å | |
C27 | H13 | sing | 1.08Å | 1.08Å | |
C29 | H14 | sing | 1.08Å | 1.08Å | |
C32 | H15 | sing | 1.09Å | 1.10Å | |
C32 | H16 | sing | 1.09Å | 1.10Å | |
C32 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N07 | C03 | N04 | 117.2° | 120.5° |
N07 | C03 | C02 | 121.5° | 120.6° |
C03 | N07 | H6 | 109.5° | 120.0° |
C03 | N07 | H7 | 109.5° | 120.0° |
C03 | N04 | C05 | 118.3° | 121.0° |
N04 | C03 | C02 | 121.3° | 118.9° |
N04 | C05 | N08 | 118.3° | 118.9° |
N04 | C05 | N06 | 123.6° | 122.2° |
N08 | C05 | N06 | 118.1° | 118.9° |
C05 | N08 | H8 | 109.5° | 120.0° |
C05 | N08 | H9 | 109.5° | 120.0° |
C03 | C02 | C10 | 120.8° | 121.0° |
C03 | C02 | C01 | 117.7° | 118.0° |
C05 | N06 | C01 | 118.9° | 121.0° |
C10 | C02 | C01 | 121.6° | 121.0° |
C02 | C10 | N11 | 179.9° | 180.0° |
C02 | C01 | N06 | 120.3° | 118.9° |
C02 | C01 | N09 | 120.2° | 120.5° |
N06 | C01 | N09 | 119.5° | 120.5° |
C01 | N09 | C12 | 121.2° | 120.0° |
C01 | N09 | H10 | 106.5° | 119.9° |
C29 | N28 | C27 | 116.1° | 121.8° |
N28 | C29 | C30 | 123.6° | 120.9° |
N28 | C29 | H14 | 118.2° | 119.5° |
N28 | C27 | C26 | 124.6° | 120.7° |
N28 | C27 | H13 | 117.7° | 119.6° |
C29 | C30 | F33 | 119.3° | 120.4° |
C29 | C30 | C31 | 119.9° | 119.2° |
C30 | C29 | H14 | 118.2° | 119.6° |
N09 | C12 | C13 | 113.7° | 109.5° |
N09 | C12 | C14 | 109.4° | 109.5° |
C12 | N09 | H10 | 106.5° | 120.1° |
N09 | C12 | H11 | 107.2° | 109.5° |
F33 | C30 | C31 | 120.7° | 120.4° |
C27 | C26 | C31 | 118.1° | 119.0° |
C27 | C26 | N15 | 119.2° | 120.5° |
C26 | C27 | H13 | 117.7° | 119.6° |
C30 | C31 | C26 | 117.6° | 118.4° |
C30 | C31 | C32 | 119.3° | 120.8° |
C13 | C12 | C14 | 113.5° | 109.5° |
C12 | C13 | H1 | 109.5° | 109.4° |
C12 | C13 | H2 | 109.4° | 109.4° |
C12 | C13 | H3 | 109.5° | 109.4° |
C13 | C12 | H11 | 106.4° | 109.4° |
C12 | C14 | N15 | 123.1° | 118.4° |
C12 | C14 | N19 | 114.5° | 118.3° |
C14 | C12 | H11 | 106.2° | 109.5° |
C31 | C26 | N15 | 122.6° | 120.5° |
C26 | C31 | C32 | 123.2° | 120.8° |
C26 | N15 | C14 | 122.7° | 119.7° |
C26 | N15 | C16 | 115.3° | 119.8° |
C31 | C32 | H15 | 109.5° | 109.5° |
C31 | C32 | H16 | 109.5° | 109.5° |
C31 | C32 | H17 | 109.5° | 109.5° |
N15 | C14 | N19 | 122.4° | 123.3° |
C14 | N15 | C16 | 122.0° | 120.6° |
C14 | N19 | C18 | 120.0° | 121.6° |
N15 | C16 | O25 | 122.6° | 121.3° |
N15 | C16 | C17 | 116.3° | 117.5° |
N19 | C18 | C17 | 123.2° | 119.0° |
N19 | C18 | C23 | 116.6° | 121.7° |
O25 | C16 | C17 | 121.1° | 121.2° |
C16 | C17 | C18 | 116.2° | 118.0° |
C16 | C17 | C20 | 125.0° | 122.0° |
C17 | C18 | C23 | 120.2° | 119.3° |
C18 | C17 | C20 | 118.8° | 120.0° |
C18 | C23 | C22 | 120.8° | 119.7° |
C18 | C23 | H12 | 119.6° | 120.1° |
C17 | C20 | CL2 | 125.1° | 120.2° |
C17 | C20 | C21 | 120.1° | 119.5° |
C23 | C22 | C21 | 119.5° | 120.8° |
C23 | C22 | H5 | 120.2° | 119.6° |
C22 | C23 | H12 | 119.6° | 120.2° |
CL2 | C20 | C21 | 114.7° | 120.3° |
C20 | C21 | C22 | 120.6° | 120.6° |
C20 | C21 | H4 | 119.7° | 119.7° |
C22 | C21 | H4 | 119.7° | 119.7° |
C21 | C22 | H5 | 120.2° | 119.6° |
H1 | C13 | H2 | 109.5° | 109.5° |
H1 | C13 | H3 | 109.5° | 109.5° |
H2 | C13 | H3 | 109.5° | 109.5° |
H6 | N07 | H7 | 109.4° | 120.0° |
H8 | N08 | H9 | 109.5° | 120.0° |
H15 | C32 | H16 | 109.5° | 109.4° |
H15 | C32 | H17 | 109.5° | 109.5° |
H16 | C32 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N07 | C03 | N04 | C02 | 180.0° | 180.0° |
N07 | C03 | N04 | C05 | 180.0° | 180.0° |
N07 | C03 | C02 | C10 | 0.0° | 0.0° |
N07 | C03 | C02 | C01 | 180.0° | 179.9° |
C03 | N07 | H6 | H7 | 120.0° | 180.0° |
C03 | N04 | C05 | N08 | 180.0° | 180.0° |
C03 | N04 | C05 | N06 | 0.1° | 0.3° |
N04 | C03 | C02 | C10 | 180.0° | 179.9° |
N04 | C03 | C02 | C01 | 0.0° | 0.0° |
N04 | C03 | N07 | H6 | 0.0° | 179.9° |
N04 | C03 | N07 | H7 | 120.0° | 0.1° |
N04 | C05 | N08 | N06 | 179.9° | 179.7° |
C05 | N04 | C03 | C02 | 0.0° | 0.0° |
N04 | C05 | N06 | C01 | 0.1° | 0.7° |
N04 | C05 | N08 | H8 | 0.0° | 0.1° |
N04 | C05 | N08 | H9 | 120.0° | 180.0° |
N08 | C05 | N06 | C01 | 180.0° | 179.7° |
C05 | N08 | H8 | H9 | 120.0° | 180.0° |
C03 | C02 | C10 | C01 | 180.0° | 179.9° |
C03 | C02 | C01 | N06 | 0.0° | 0.3° |
C03 | C02 | C10 | N11 | 26.5° | 108.4° |
C03 | C02 | C01 | N09 | 180.0° | 180.0° |
C02 | C03 | N07 | H6 | 180.0° | 0.0° |
C02 | C03 | N07 | H7 | 60.0° | 180.0° |
C05 | N06 | C01 | C02 | 0.1° | 0.7° |
C05 | N06 | C01 | N09 | 180.0° | 179.7° |
N06 | C05 | N08 | H8 | 179.9° | 179.7° |
N06 | C05 | N08 | H9 | 59.9° | 0.3° |
C10 | C02 | C01 | N06 | 180.0° | 179.8° |
C10 | C02 | C01 | N09 | 0.1° | 0.1° |
C02 | C01 | N06 | N09 | 179.9° | 179.6° |
C01 | C02 | C10 | N11 | 153.5° | 71.7° |
C02 | C01 | N09 | C12 | 172.3° | 179.9° |
C02 | C01 | N09 | H10 | 50.7° | 0.0° |
N06 | C01 | N09 | C12 | 7.6° | 0.3° |
N06 | C01 | N09 | H10 | 129.2° | 179.6° |
C01 | N09 | C12 | H10 | 121.6° | 180.0° |
C01 | N09 | C12 | C13 | 142.3° | 85.0° |
C01 | N09 | C12 | C14 | 89.7° | 155.0° |
C01 | N09 | C12 | H11 | 25.0° | 35.0° |
N28 | C29 | C30 | H14 | 180.0° | 180.0° |
N28 | C29 | C30 | F33 | 180.0° | 180.0° |
C29 | N28 | C27 | C26 | 0.1° | 0.0° |
N28 | C29 | C30 | C31 | 0.0° | 0.1° |
C29 | N28 | C27 | H13 | 179.9° | 180.0° |
C27 | N28 | C29 | C30 | 0.1° | 0.0° |
N28 | C27 | C26 | H13 | 180.0° | 180.0° |
N28 | C27 | C26 | C31 | 0.2° | 0.0° |
N28 | C27 | C26 | N15 | 179.9° | 179.7° |
C27 | N28 | C29 | H14 | 179.9° | 180.0° |
C29 | C30 | F33 | C31 | 180.0° | 179.9° |
C29 | C30 | C31 | C26 | 0.1° | 0.1° |
C29 | C30 | C31 | C32 | 180.0° | 179.8° |
N09 | C12 | C13 | C14 | 125.8° | 120.0° |
N09 | C12 | C13 | H11 | 117.7° | 120.0° |
N09 | C12 | C14 | H11 | 115.3° | 120.0° |
N09 | C12 | C14 | N15 | 149.8° | 144.1° |
N09 | C12 | C14 | N19 | 30.4° | 35.8° |
N09 | C12 | C13 | H1 | 180.0° | 65.2° |
N09 | C12 | C13 | H2 | 60.0° | 54.8° |
N09 | C12 | C13 | H3 | 60.0° | 174.7° |
F33 | C30 | C31 | C26 | 180.0° | 179.9° |
F33 | C30 | C31 | C32 | 0.0° | 0.3° |
F33 | C30 | C29 | H14 | 0.0° | 0.1° |
C27 | C26 | C31 | C30 | 0.1° | 0.0° |
C27 | C26 | C31 | N15 | 179.9° | 179.7° |
C27 | C26 | C31 | C32 | 179.9° | 179.7° |
C27 | C26 | N15 | C14 | 86.3° | 90.9° |
C27 | C26 | N15 | C16 | 93.4° | 89.1° |
C30 | C31 | C26 | C32 | 180.0° | 179.7° |
C30 | C31 | C26 | N15 | 180.0° | 179.7° |
C31 | C30 | C29 | H14 | 180.0° | 180.0° |
C30 | C31 | C32 | H15 | 90.0° | 90.3° |
C30 | C31 | C32 | H16 | 150.0° | 29.7° |
C30 | C31 | C32 | H17 | 30.0° | 149.7° |
C13 | C12 | C14 | H11 | 116.5° | 119.9° |
C13 | C12 | C14 | N15 | 82.0° | 95.9° |
C13 | C12 | C14 | N19 | 97.7° | 84.3° |
C12 | C13 | H1 | H2 | 120.0° | 120.0° |
C12 | C13 | H1 | H3 | 120.0° | 120.0° |
C12 | C13 | H2 | H3 | 120.0° | 119.9° |
C13 | C12 | N09 | H10 | 20.6° | 95.0° |
C12 | C14 | N15 | C26 | 0.4° | 0.0° |
C12 | C14 | N15 | N19 | 179.7° | 179.8° |
C12 | C14 | N15 | C16 | 179.9° | 180.0° |
C12 | C14 | N19 | C18 | 179.9° | 179.9° |
C14 | C12 | C13 | H1 | 54.1° | 174.8° |
C14 | C12 | C13 | H2 | 174.2° | 65.2° |
C14 | C12 | C13 | H3 | 65.9° | 54.7° |
C14 | C12 | N09 | H10 | 148.6° | 25.0° |
C31 | C26 | N15 | C14 | 93.8° | 89.4° |
C31 | C26 | N15 | C16 | 86.5° | 90.6° |
C31 | C26 | C27 | H13 | 179.8° | 180.0° |
C26 | C31 | C32 | H15 | 90.0° | 90.0° |
C26 | C31 | C32 | H16 | 30.0° | 150.0° |
C26 | C31 | C32 | H17 | 150.0° | 30.0° |
N15 | C26 | C31 | C32 | 0.0° | 0.1° |
C26 | N15 | C14 | C16 | 179.6° | 180.0° |
C26 | N15 | C14 | N19 | 179.9° | 179.8° |
C26 | N15 | C16 | O25 | 0.3° | 0.0° |
C26 | N15 | C16 | C17 | 179.8° | 180.0° |
N15 | C26 | C27 | H13 | 0.0° | 0.3° |
C31 | C32 | H15 | H16 | 120.0° | 120.0° |
C31 | C32 | H15 | H17 | 120.0° | 120.0° |
C31 | C32 | H16 | H17 | 120.0° | 120.0° |
N15 | C14 | N19 | C18 | 0.2° | 0.2° |
C14 | N15 | C16 | O25 | 179.9° | 180.0° |
C14 | N15 | C16 | C17 | 0.2° | 0.1° |
N15 | C14 | C12 | H11 | 34.5° | 24.0° |
N19 | C14 | N15 | C16 | 0.2° | 0.2° |
C14 | N19 | C18 | C17 | 0.0° | 0.0° |
C14 | N19 | C18 | C23 | 179.9° | 179.5° |
N19 | C14 | C12 | H11 | 145.8° | 155.8° |
N15 | C16 | O25 | C17 | 179.9° | 180.0° |
N15 | C16 | C17 | C18 | 0.0° | 0.2° |
N15 | C16 | C17 | C20 | 180.0° | 180.0° |
N19 | C18 | C17 | C16 | 0.0° | 0.2° |
N19 | C18 | C17 | C23 | 180.0° | 179.6° |
N19 | C18 | C17 | C20 | 180.0° | 179.9° |
N19 | C18 | C23 | C22 | 179.9° | 180.0° |
N19 | C18 | C23 | H12 | 0.1° | 0.5° |
O25 | C16 | C17 | C18 | 180.0° | 179.8° |
O25 | C16 | C17 | C20 | 0.0° | 0.1° |
C16 | C17 | C18 | C20 | 180.0° | 179.7° |
C16 | C17 | C18 | C23 | 180.0° | 179.8° |
C16 | C17 | C20 | CL2 | 0.0° | 0.0° |
C16 | C17 | C20 | C21 | 180.0° | 180.0° |
C17 | C18 | C23 | C22 | 0.1° | 0.5° |
C18 | C17 | C20 | CL2 | 180.0° | 179.7° |
C18 | C17 | C20 | C21 | 0.0° | 0.2° |
C17 | C18 | C23 | H12 | 179.9° | 179.9° |
C23 | C18 | C17 | C20 | 0.0° | 0.5° |
C18 | C23 | C22 | H12 | 180.0° | 179.5° |
C18 | C23 | C22 | C21 | 0.2° | 0.2° |
C18 | C23 | C22 | H5 | 179.8° | 179.7° |
C17 | C20 | CL2 | C21 | 180.0° | 180.0° |
C17 | C20 | C21 | C22 | 0.1° | 0.0° |
C17 | C20 | C21 | H4 | 179.9° | 180.0° |
C23 | C22 | C21 | C20 | 0.2° | 0.0° |
C23 | C22 | C21 | H5 | 180.0° | 180.0° |
C23 | C22 | C21 | H4 | 179.8° | 180.0° |
CL2 | C20 | C21 | C22 | 179.9° | 180.0° |
CL2 | C20 | C21 | H4 | 0.1° | 0.0° |
C20 | C21 | C22 | H4 | 180.0° | 180.0° |
C20 | C21 | C22 | H5 | 179.8° | 180.0° |
C21 | C22 | C23 | H12 | 179.8° | 179.7° |
H1 | C13 | H2 | H3 | 120.0° | 120.1° |
H1 | C13 | C12 | H11 | 62.3° | 54.8° |
H2 | C13 | C12 | H11 | 57.7° | 174.8° |
H3 | C13 | C12 | H11 | 177.7° | 65.2° |
H4 | C21 | C22 | H5 | 0.2° | 0.0° |
H5 | C22 | C23 | H12 | 0.2° | 0.3° |
H10 | N09 | C12 | H11 | 96.7° | 145.0° |
H15 | C32 | H16 | H17 | 120.0° | 120.0° |